! all lines beginning with an exclamation point are comments ! search for the string "CHECK CHARGES HERE" to see an example of ! correct charges and radii UNIVERSITY OF HOUSTON BROWNIAN DYNAMICS (Release experimental) AUTHORS : Jeffry Madura : Malcolm Davis : Rebecca Wade : Brock Luty : Michael Gilson : Jan Antosiewicz date/time : 20-Nov-1997 13:17:54 CST CURRENT MAXIMUM PROGRAM DIMENSIONS Maximum Number of Atoms : 13000 Maximum Grid Size : 128^3 Maximum Number of Subunits : 40 Maximum Entries in Atomic Database : 1000 Maximum Equivalences in Atomic Database : 1000 Maximum Number of Runs : 1000 Maximum Number of Reaction Sites : 40 Maximum Number of Criteria per Reaction Site : 10 Maximum Number of Columns in an Atomic Database : 16 Maximum Number of Diffusing Units : 5 Maximum Number of Diffusing Subunits : 15 Maximum Number of Distance Constraints : 30 Maximum Number of Molecules : 50 Maximum Number of Time Step Regions : 5 Maximum Number of Time Steps for Correlation Func.: 11 Maximum Number of Bins for Dihedral Distributions : 360 Maximum Number of Trajectories for Analysis : 1 Maximum Number of Traj. Files to be Concatenated : 10 Main > ! UHBD input file test.inp Main > ! run this to test charge and radii assignments Main > Main > read coord mol1 file "cam.amb" fpdb ascii end READ MODULE READ COORDINATES Molecule number : 1 Coordinate file :cam.amb File format :fixed format PDB Atoms read : 1367 Main > Main > set charge file "qtable.dat" amber end SET MODULE Setting : charges Parameter set :amber Database file :qtable.dat Reading of database completed : Number of entries : 409 Number of equivalences : 0 Assignments made : 1367 Main > Main > print rpar mol1 end ! CHECK CHARGES HERE ! all residue charges should be whole numbers ! final protein charge should be a whole number ! there should be numbers in all center of geometry fields ! if these things are not true check the qtable file and/or the pdb ! file PRINT MODULE PRINTING ATOMIC PARAMETER INFORMATION BY RESIDUE Residue Center of Geometry of Residue(x,y,z) Charge leun 4 -6.563 21.865 25.597 1.000 thr 5 -7.690 25.317 24.283 0.000 glu 6 -8.670 27.003 28.789 -1.000 glu 7 -3.797 24.926 29.606 -1.000 gln 8 -2.808 25.377 24.282 0.000 ile 9 -5.009 30.358 25.640 0.000 ala 10 -2.704 30.693 28.669 0.000 glu 11 0.820 28.633 27.783 -1.000 phe 12 0.318 31.121 23.410 0.000 lys 13 -3.347 34.899 27.467 1.000 glu 14 2.056 33.697 30.014 -1.000 ala 15 4.025 35.253 26.116 0.000 phe 16 1.216 39.313 24.156 0.000 ser 17 2.273 39.728 28.336 0.000 leu 18 7.279 39.494 27.538 0.000 phe 19 6.872 40.747 23.704 0.000 asp 20 2.427 44.224 26.019 -1.000 lys 21 7.191 45.328 28.172 1.000 asp 22 1.998 49.166 27.753 -1.000 gly 23 -0.434 46.673 28.282 0.000 asp 24 -2.021 48.209 24.970 -1.000 gly 25 -2.629 45.036 23.776 0.000 thr 26 -0.678 46.531 21.408 0.000 ile 27 3.002 44.369 20.171 0.000 thr 28 4.778 48.730 19.606 0.000 thr 29 8.135 49.527 16.928 0.000 lys 30 7.866 51.288 19.513 1.000 glu 31 6.752 47.538 22.904 -1.000 leu 32 9.734 44.466 19.430 0.000 gly 33 12.534 46.621 20.856 0.000 thr 34 12.487 46.922 24.723 0.000 val 35 12.267 42.778 23.962 0.000 met 36 14.997 42.177 20.760 0.000 arg 37 16.439 47.708 22.674 1.000 ser 38 16.605 42.343 26.370 0.000 leu 39 17.658 39.513 24.055 0.000 gly 40 21.335 41.551 22.963 0.000 gln 41 19.513 40.842 19.703 0.000 asn 42 20.901 46.532 20.054 0.000 pro 43 17.543 46.180 16.612 0.000 thr 44 17.489 48.693 12.958 0.000 glu 45 13.201 51.500 13.675 -1.000 ala 46 14.341 49.175 10.055 0.000 glu 47 16.069 45.725 11.346 -1.000 leu 48 12.284 46.804 14.455 0.000 gln 49 8.603 48.559 10.918 0.000 asp 50 10.822 44.487 8.408 -1.000 met 51 10.583 42.272 12.611 0.000 ile 52 6.046 44.371 12.949 0.000 asn 53 5.503 44.759 8.615 0.000 glu 54 6.685 38.933 9.231 -1.000 val 55 3.414 39.826 12.013 0.000 asp 56 0.746 43.249 10.724 -1.000 ala 57 -2.286 41.016 9.273 0.000 asp 58 -4.380 44.308 10.264 -1.000 gly 59 -1.997 46.440 8.780 0.000 asn 60 -2.964 48.009 12.792 0.000 gly 61 0.927 48.310 12.622 0.000 thr 62 -0.049 47.235 15.650 0.000 ile 63 1.078 42.918 17.080 0.000 asp 64 -3.072 41.789 17.658 -1.000 phe 65 -3.386 37.572 21.549 0.000 pro 66 -4.933 37.614 17.673 0.000 glu 67 -2.003 39.478 14.878 -1.000 phe 68 1.629 36.565 19.393 0.000 leu 69 -1.836 33.300 18.528 0.000 thr 70 -1.287 33.398 14.316 0.000 met 71 3.340 33.881 14.763 0.000 met 72 3.792 31.838 18.144 0.000 ala 73 1.801 28.944 16.016 0.000 arg 74 1.245 30.587 10.858 1.000 lys 75 7.524 29.743 13.749 1.000 met 76 5.947 26.665 17.316 0.000 lys 77 2.691 23.829 13.332 1.000 asp 78 7.971 25.328 11.719 -1.000 thr 79 10.646 24.867 15.882 0.000 asp 80 8.598 21.128 16.108 -1.000 ser 81 9.848 20.610 11.895 0.000 glu 82 14.576 22.036 12.160 -1.000 glu 83 14.288 20.239 16.841 -1.000 glu 84 11.798 16.157 13.722 -1.000 ile 85 15.324 17.118 10.448 0.000 arg 86 19.030 21.094 13.428 1.000 glu 87 16.562 14.296 16.168 -1.000 ala 88 18.068 12.606 12.345 0.000 phe 89 22.557 15.088 10.880 0.000 arg 90 21.774 15.358 16.709 1.000 val 91 21.465 9.344 13.860 0.000 phe 92 22.269 9.326 9.512 0.000 asp 93 26.933 12.146 12.341 -1.000 lys 94 28.372 6.274 14.727 1.000 asp 95 31.670 10.947 13.832 -1.000 gly 96 30.042 13.724 15.091 0.000 asn 97 32.602 14.903 11.609 0.000 gly 98 29.372 16.889 11.016 0.000 tyr 99 31.094 17.178 7.873 0.000 ile 100 26.919 12.383 6.619 0.000 ser 101 30.137 9.396 6.007 0.000 ala 102 29.985 6.978 3.155 0.000 ala 103 30.595 4.938 5.691 0.000 glu 104 28.774 7.442 8.566 -1.000 leu 105 25.084 6.441 4.707 0.000 arg 106 28.946 1.173 3.904 1.000 his 107 26.303 1.037 10.026 0.000 val 108 22.775 3.654 8.814 0.000 met 109 20.988 2.141 5.125 0.000 thr 110 22.775 -1.749 7.335 0.000 asn 111 21.239 -1.143 10.845 0.000 leu 112 17.492 0.848 7.952 0.000 gly 113 17.767 -3.010 5.895 0.000 glu 114 18.409 -1.574 2.608 -1.000 lys 115 22.879 -5.459 3.443 1.000 leu 116 23.551 -0.640 0.199 0.000 thr 117 26.909 -1.230 -2.908 0.000 asp 118 30.634 1.580 -1.954 -1.000 glu 119 28.614 1.676 -6.752 -1.000 glu 120 24.635 1.156 -4.325 -1.000 val 121 26.480 4.547 -1.035 0.000 asp 122 29.258 6.478 -3.413 -1.000 glu 123 24.723 6.774 -6.674 -1.000 met 124 23.105 7.873 -2.146 0.000 ile 125 26.532 10.752 -1.199 0.000 arg 126 27.434 10.651 -7.316 1.000 glu 127 21.937 12.439 -5.630 -1.000 ala 128 23.502 15.346 -2.234 0.000 asp 129 27.546 16.522 -2.686 -1.000 ile 130 25.895 20.895 -2.863 0.000 asp 131 30.157 20.933 -1.134 -1.000 gly 132 31.646 18.650 -3.272 0.000 asp 133 32.815 17.309 0.297 -1.000 gly 134 31.839 14.074 -0.466 0.000 gln 135 31.773 14.369 3.575 0.000 val 136 26.552 14.788 3.770 0.000 asn 137 26.072 19.402 4.566 0.000 tyr 138 21.480 20.323 8.734 0.000 glu 139 22.824 22.993 3.857 -1.000 glu 140 24.180 19.087 1.871 -1.000 phe 141 20.215 15.833 5.790 0.000 val 142 18.174 19.771 4.877 0.000 gln 143 18.942 21.241 0.421 0.000 met 144 17.927 15.681 0.192 0.000 met 145 15.507 15.285 3.909 0.000 thr 146 13.139 19.133 2.730 0.000 alac 147 13.424 17.878 -0.866 -1.000 Center of Center of Geometry of Residues(x,y,z) 13.636 26.362 12.545 Total Charge on this list of Residues -24.000 Main > Main > print apar mol1 end ! Do not worry about stars in radii fields-- the radii are assigned ! later PRINT MODULE PRINTING ATOMIC PARAMETER INFORMATION Atom Residue Coordinates(x,y,z) Charge Radii 1 n leun 4 -6.873 21.082 25.312 -0.263 ******** 2 ca leun 4 -6.696 22.003 26.447 0.301 ******** 3 c leun 4 -6.318 23.391 25.929 0.526 ******** 4 o leun 4 -5.313 23.981 26.352 -0.500 ******** 5 h1 leun 4 -7.128 20.148 25.664 0.312 ******** 6 h2 leun 4 -7.622 21.433 24.698 0.312 ******** 7 h3 leun 4 -5.994 21.020 24.779 0.312 ******** 8 n thr 5 -7.147 23.871 25.013 -0.520 ******** 9 ca thr 5 -6.891 25.193 24.428 0.268 ******** 10 c thr 5 -6.801 26.228 25.543 0.526 ******** 11 o thr 5 -5.829 26.999 25.561 -0.500 ******** 12 cb thr 5 -7.923 25.626 23.323 0.211 ******** 13 og1 thr 5 -9.238 25.386 23.908 -0.550 ******** 14 cg2 thr 5 -7.704 24.943 21.974 0.007 ******** 15 h thr 5 -7.965 23.321 24.714 0.248 ******** 16 hg1 thr 5 -9.708 26.287 24.080 0.310 ******** 17 n glu 6 -7.781 26.217 26.419 -0.520 ******** 18 ca glu 6 -7.858 27.154 27.557 0.246 ******** 19 c glu 6 -6.502 27.343 28.224 0.526 ******** 20 o glu 6 -6.040 28.483 28.423 -0.500 ******** 21 cb glu 6 -8.881 26.726 28.592 0.000 ******** 22 cg glu 6 -9.358 27.699 29.657 -0.208 ******** 23 cd glu 6 -10.322 27.149 30.668 0.620 ******** 24 oe1 glu 6 -10.775 26.034 30.334 -0.706 ******** 25 oe2 glu 6 -10.648 27.701 31.706 -0.706 ******** 26 h glu 6 -8.532 25.521 26.306 0.248 ******** 27 n glu 7 -5.878 26.224 28.555 -0.520 ******** 28 ca glu 7 -4.554 26.201 29.194 0.246 ******** 29 c glu 7 -3.488 26.654 28.194 0.526 ******** 30 o glu 7 -2.492 27.284 28.575 -0.500 ******** 31 cb glu 7 -4.220 24.818 29.707 0.000 ******** 32 cg glu 7 -2.859 24.477 30.277 -0.208 ******** 33 cd glu 7 -2.755 23.096 30.867 0.620 ******** 34 oe1 glu 7 -3.096 22.069 30.304 -0.706 ******** 35 oe2 glu 7 -2.284 23.115 32.029 -0.706 ******** 36 h glu 7 -6.342 25.326 28.355 0.248 ******** 37 n gln 8 -3.742 26.335 26.934 -0.520 ******** 38 ca gln 8 -2.874 26.663 25.797 0.210 ******** 39 c gln 8 -2.838 28.187 25.588 0.526 ******** 40 o gln 8 -1.732 28.749 25.518 -0.500 ******** 41 cb gln 8 -3.273 25.955 24.510 0.053 ******** 42 cg gln 8 -2.731 24.544 24.361 -0.043 ******** 43 cd gln 8 -2.980 23.970 22.985 0.675 ******** 44 oe1 gln 8 -4.082 23.858 22.452 -0.470 ******** 45 ne2 gln 8 -1.893 23.581 22.335 -0.867 ******** 46 h gln 8 -4.612 25.819 26.738 0.248 ******** 47 he21 gln 8 -0.968 23.673 22.778 0.344 ******** 48 he22 gln 8 -1.973 23.186 21.387 0.344 ******** 49 n ile 9 -4.017 28.772 25.488 -0.520 ******** 50 ca ile 9 -4.118 30.226 25.284 0.199 ******** 51 c ile 9 -3.405 30.916 26.444 0.526 ******** 52 o ile 9 -2.686 31.909 26.240 -0.500 ******** 53 cb ile 9 -5.569 30.720 25.011 0.030 ******** 54 cg1 ile 9 -6.249 31.153 26.340 0.017 ******** 55 cg2 ile 9 -6.441 29.697 24.231 0.001 ******** 56 cd1 ile 9 -7.719 31.624 26.165 -0.001 ******** 57 h ile 9 -4.875 28.205 25.553 0.248 ******** 58 n ala 10 -3.568 30.386 27.641 -0.520 ******** 59 ca ala 10 -2.933 30.933 28.846 0.215 ******** 60 c ala 10 -1.427 31.094 28.677 0.526 ******** 61 o ala 10 -0.849 32.120 29.060 -0.500 ******** 62 cb ala 10 -3.281 30.070 30.058 0.031 ******** 63 h ala 10 -4.166 29.553 27.734 0.248 ******** 64 n glu 11 -0.787 30.084 28.107 -0.520 ******** 65 ca glu 11 0.670 30.102 27.900 0.246 ******** 66 c glu 11 1.098 31.116 26.852 0.526 ******** 67 o glu 11 2.183 31.704 26.957 -0.500 ******** 68 cb glu 11 1.191 28.718 27.487 0.000 ******** 69 cg glu 11 0.859 27.630 28.520 -0.208 ******** 70 cd glu 11 1.277 26.245 28.139 0.620 ******** 71 oe1 glu 11 2.451 26.028 28.517 -0.706 ******** 72 oe2 glu 11 0.584 25.440 27.547 -0.706 ******** 73 h glu 11 -1.325 29.261 27.799 0.248 ******** 74 n phe 12 0.223 31.283 25.879 -0.520 ******** 75 ca phe 12 0.462 32.236 24.777 0.214 ******** 76 c phe 12 0.271 33.672 25.299 0.526 ******** 77 o phe 12 1.002 34.532 24.826 -0.500 ******** 78 cb phe 12 -0.393 31.969 23.550 0.038 ******** 79 cg phe 12 0.066 30.867 22.641 0.011 ******** 80 cd1 phe 12 1.328 30.920 22.046 -0.011 ******** 81 cd2 phe 12 -0.767 29.774 22.377 -0.011 ******** 82 ce1 phe 12 1.752 29.891 21.185 0.004 ******** 83 ce2 phe 12 -0.369 28.755 21.524 0.004 ******** 84 cz phe 12 0.893 28.813 20.931 -0.003 ******** 85 h phe 12 -0.649 30.735 25.888 0.248 ******** 86 n lys 13 -0.659 33.857 26.203 -0.520 ******** 87 ca lys 13 -0.987 35.159 26.817 0.227 ******** 88 c lys 13 0.192 35.621 27.656 0.526 ******** 89 o lys 13 0.613 36.788 27.776 -0.500 ******** 90 cb lys 13 -2.217 34.930 27.661 0.039 ******** 91 cg lys 13 -3.041 36.094 28.154 0.053 ******** 92 cd lys 13 -4.442 35.589 28.530 0.048 ******** 93 ce lys 13 -5.276 35.366 27.283 0.218 ******** 94 nz lys 13 -6.424 34.469 27.572 -0.272 ******** 95 h lys 13 -1.200 33.035 26.507 0.248 ******** 96 hz1 lys 13 -6.977 34.331 26.714 0.311 ******** 97 hz2 lys 13 -6.074 33.559 27.905 0.311 ******** 98 hz3 lys 13 -7.018 34.894 28.298 0.311 ******** 99 n glu 14 0.774 34.606 28.303 -0.520 ******** 100 ca glu 14 1.948 34.832 29.154 0.246 ******** 101 c glu 14 3.092 35.346 28.288 0.526 ******** 102 o glu 14 3.746 36.313 28.684 -0.500 ******** 103 cb glu 14 2.402 33.605 29.926 0.000 ******** 104 cg glu 14 1.881 33.442 31.347 -0.208 ******** 105 cd glu 14 2.032 32.070 31.947 0.620 ******** 106 oe1 glu 14 3.185 31.613 31.795 -0.706 ******** 107 oe2 glu 14 1.111 31.490 32.497 -0.706 ******** 108 h glu 14 0.394 33.654 28.203 0.248 ******** 109 n ala 15 3.312 34.709 27.151 -0.520 ******** 110 ca ala 15 4.375 35.089 26.210 0.215 ******** 111 c ala 15 4.146 36.506 25.665 0.526 ******** 112 o ala 15 5.108 37.285 25.635 -0.500 ******** 113 cb ala 15 4.499 34.020 25.123 0.031 ******** 114 h ala 15 2.710 33.908 26.913 0.248 ******** 115 n phe 16 2.934 36.813 25.287 -0.520 ******** 116 ca phe 16 2.482 38.106 24.744 0.214 ******** 117 c phe 16 2.771 39.212 25.755 0.526 ******** 118 o phe 16 3.341 40.248 25.376 -0.500 ******** 119 cb phe 16 1.002 38.123 24.378 0.038 ******** 120 cg phe 16 0.463 39.353 23.734 0.011 ******** 121 cd1 phe 16 0.534 39.540 22.365 -0.011 ******** 122 cd2 phe 16 -0.115 40.359 24.545 -0.011 ******** 123 ce1 phe 16 0.050 40.703 21.750 0.004 ******** 124 ce2 phe 16 -0.589 41.541 23.975 0.004 ******** 125 cz phe 16 -0.506 41.686 22.584 -0.003 ******** 126 h phe 16 2.221 36.075 25.378 0.248 ******** 127 n ser 17 2.398 38.968 27.017 -0.520 ******** 128 ca ser 17 2.620 40.003 28.044 0.292 ******** 129 c ser 17 4.065 40.424 28.164 0.526 ******** 130 o ser 17 4.281 41.596 28.542 -0.500 ******** 131 cb ser 17 2.054 39.565 29.403 0.194 ******** 132 og ser 17 0.694 39.178 29.164 -0.550 ******** 133 h ser 17 1.962 38.069 27.268 0.248 ******** 134 hg ser 17 0.106 40.020 29.084 0.310 ******** 135 n leu 18 5.017 39.537 27.863 -0.520 ******** 136 ca leu 18 6.429 39.916 27.972 0.204 ******** 137 c leu 18 6.760 41.054 26.994 0.526 ******** 138 o leu 18 7.580 41.947 27.290 -0.500 ******** 139 cb leu 18 7.292 38.669 27.689 0.016 ******** 140 cg leu 18 8.757 38.900 27.325 0.054 ******** 141 cd1 leu 18 9.628 39.178 28.545 -0.014 ******** 142 cd2 leu 18 9.288 37.653 26.611 -0.014 ******** 143 h leu 18 4.760 38.588 27.555 0.248 ******** 144 n phe 19 6.091 41.007 25.852 -0.520 ******** 145 ca phe 19 6.326 42.020 24.806 0.214 ******** 146 c phe 19 5.501 43.313 24.966 0.526 ******** 147 o phe 19 6.055 44.390 24.697 -0.500 ******** 148 cb phe 19 6.018 41.441 23.420 0.038 ******** 149 cg phe 19 6.985 40.410 22.937 0.011 ******** 150 cd1 phe 19 8.160 40.772 22.278 -0.011 ******** 151 cd2 phe 19 6.650 39.067 23.164 -0.011 ******** 152 ce1 phe 19 9.036 39.782 21.827 0.004 ******** 153 ce2 phe 19 7.537 38.059 22.738 0.004 ******** 154 cz phe 19 8.705 38.449 22.071 -0.003 ******** 155 h phe 19 5.402 40.258 25.693 0.248 ******** 156 n asp 20 4.266 43.121 25.376 -0.520 ******** 157 ca asp 20 3.304 44.245 25.573 0.246 ******** 158 c asp 20 3.670 44.929 26.900 0.526 ******** 159 o asp 20 2.889 44.743 27.823 -0.500 ******** 160 cb asp 20 1.892 43.688 25.483 -0.208 ******** 161 cg asp 20 0.838 44.766 25.732 0.620 ******** 162 od1 asp 20 1.362 45.900 25.680 -0.706 ******** 163 od2 asp 20 -0.327 44.468 26.038 -0.706 ******** 164 h asp 20 3.951 42.159 25.568 0.248 ******** 165 n lys 21 4.728 45.693 26.942 -0.520 ******** 166 ca lys 21 5.293 46.400 28.082 0.227 ******** 167 c lys 21 4.294 47.280 28.828 0.526 ******** 168 o lys 21 4.315 47.311 30.060 -0.500 ******** 169 cb lys 21 6.503 47.292 27.783 0.039 ******** 170 cg lys 21 7.799 46.588 27.382 0.053 ******** 171 cd lys 21 7.997 45.345 28.241 0.048 ******** 172 ce lys 21 9.432 44.873 28.246 0.218 ******** 173 nz lys 21 9.466 43.420 28.594 -0.272 ******** 174 h lys 21 5.229 45.811 26.050 0.248 ******** 175 hz1 lys 21 10.442 43.090 28.599 0.311 ******** 176 hz2 lys 21 9.052 43.280 29.527 0.311 ******** 177 hz3 lys 21 8.928 42.887 27.896 0.311 ******** 178 n asp 22 3.444 47.960 28.072 -0.520 ******** 179 ca asp 22 2.467 48.811 28.776 0.246 ******** 180 c asp 22 1.114 48.178 28.881 0.526 ******** 181 o asp 22 0.189 48.826 29.396 -0.500 ******** 182 cb asp 22 2.549 50.211 28.151 -0.208 ******** 183 cg asp 22 1.791 50.191 26.830 0.620 ******** 184 od1 asp 22 1.480 49.126 26.287 -0.706 ******** 185 od2 asp 22 1.487 51.294 26.337 -0.706 ******** 186 h asp 22 3.465 47.897 27.044 0.248 ******** 187 n gly 23 0.901 46.928 28.470 -0.520 ******** 188 ca gly 23 -0.417 46.341 28.589 0.246 ******** 189 c gly 23 -1.603 46.932 27.878 0.526 ******** 190 o gly 23 -2.725 46.782 28.403 -0.500 ******** 191 h gly 23 1.674 46.380 28.068 0.248 ******** 192 n asp 24 -1.454 47.546 26.710 -0.520 ******** 193 ca asp 24 -2.616 48.079 25.966 0.246 ******** 194 c asp 24 -3.219 47.054 25.040 0.526 ******** 195 o asp 24 -4.213 47.333 24.351 -0.500 ******** 196 cb asp 24 -2.213 49.407 25.299 -0.208 ******** 197 cg asp 24 -1.522 49.054 23.983 0.620 ******** 198 od1 asp 24 -0.647 48.198 24.144 -0.706 ******** 199 od2 asp 24 -1.796 49.554 22.920 -0.706 ******** 200 h asp 24 -0.509 47.653 26.314 0.248 ******** 201 n gly 25 -2.631 45.860 24.931 -0.520 ******** 202 ca gly 25 -3.185 44.822 24.047 0.246 ******** 203 c gly 25 -2.510 44.785 22.651 0.526 ******** 204 o gly 25 -3.040 44.051 21.780 -0.500 ******** 205 h gly 25 -1.778 45.663 25.473 0.248 ******** 206 n thr 26 -1.468 45.522 22.517 -0.520 ******** 207 ca thr 26 -0.742 45.570 21.225 0.268 ******** 208 c thr 26 0.732 45.703 21.494 0.526 ******** 209 o thr 26 1.230 46.259 22.472 -0.500 ******** 210 cb thr 26 -1.250 46.702 20.252 0.211 ******** 211 og1 thr 26 -0.824 47.960 20.889 -0.550 ******** 212 cg2 thr 26 -2.752 46.752 19.973 0.007 ******** 213 h thr 26 -1.134 46.084 23.313 0.248 ******** 214 hg1 thr 26 0.105 48.228 20.533 0.310 ******** 215 n ile 27 1.487 45.176 20.498 -0.520 ******** 216 ca ile 27 2.948 45.226 20.545 0.199 ******** 217 c ile 27 3.373 46.196 19.430 0.526 ******** 218 o ile 27 2.968 46.058 18.283 -0.500 ******** 219 cb ile 27 3.631 43.828 20.356 0.030 ******** 220 cg1 ile 27 3.061 42.772 21.322 0.017 ******** 221 cg2 ile 27 5.170 44.038 20.518 0.001 ******** 222 cd1 ile 27 3.357 41.298 20.894 -0.001 ******** 223 h ile 27 1.022 44.732 19.693 0.248 ******** 224 n thr 28 4.130 47.187 19.784 -0.520 ******** 225 ca thr 28 4.614 48.231 18.848 0.268 ******** 226 c thr 28 6.066 48.039 18.487 0.526 ******** 227 o thr 28 6.709 47.194 19.149 -0.500 ******** 228 cb thr 28 4.397 49.407 19.926 0.211 ******** 229 og1 thr 28 3.328 50.261 19.465 -0.550 ******** 230 cg2 thr 28 5.697 49.759 20.563 0.007 ******** 231 h thr 28 4.412 47.253 20.773 0.248 ******** 232 hg1 thr 28 3.648 51.240 19.461 0.310 ******** 233 n thr 29 6.625 48.793 17.551 -0.520 ******** 234 ca thr 29 8.042 48.661 17.186 0.268 ******** 235 c thr 29 8.972 48.898 18.370 0.526 ******** 236 o thr 29 10.010 48.216 18.477 -0.500 ******** 237 cb thr 29 8.475 49.654 16.036 0.211 ******** 238 og1 thr 29 8.236 51.000 16.543 -0.550 ******** 239 cg2 thr 29 7.730 49.451 14.729 0.007 ******** 240 h thr 29 6.048 49.494 17.064 0.248 ******** 241 hg1 thr 29 9.076 51.577 16.395 0.310 ******** 242 n lys 30 8.620 49.865 19.204 -0.520 ******** 243 ca lys 30 9.395 50.247 20.386 0.227 ******** 244 c lys 30 9.359 49.163 21.449 0.526 ******** 245 o lys 30 10.371 48.918 22.116 -0.500 ******** 246 cb lys 30 8.937 51.528 21.076 0.039 ******** 247 cg lys 30 8.271 52.555 20.162 0.053 ******** 248 cd lys 30 6.755 52.484 20.356 0.048 ******** 249 ce lys 30 6.009 52.925 19.112 0.218 ******** 250 nz lys 30 6.597 52.282 17.907 -0.272 ******** 251 h lys 30 7.749 50.379 19.009 0.248 ******** 252 hz1 lys 30 6.083 52.588 17.069 0.311 ******** 253 hz2 lys 30 7.587 52.554 17.821 0.311 ******** 254 hz3 lys 30 6.529 51.258 17.996 0.311 ******** 255 n glu 31 8.220 48.516 21.601 -0.520 ******** 256 ca glu 31 8.160 47.434 22.629 0.246 ******** 257 c glu 31 8.991 46.269 22.136 0.526 ******** 258 o glu 31 9.814 45.682 22.880 -0.500 ******** 259 cb glu 31 6.723 47.039 22.947 0.000 ******** 260 cg glu 31 5.971 48.075 23.781 -0.208 ******** 261 cd glu 31 4.517 47.919 23.975 0.620 ******** 262 oe1 glu 31 3.830 47.450 23.067 -0.706 ******** 263 oe2 glu 31 3.900 48.247 24.996 -0.706 ******** 264 h glu 31 7.397 48.750 21.028 0.248 ******** 265 n leu 32 8.798 45.896 20.886 -0.520 ******** 266 ca leu 32 9.571 44.776 20.282 0.204 ******** 267 c leu 32 11.036 45.115 20.443 0.526 ******** 268 o leu 32 11.821 44.226 20.767 -0.500 ******** 269 cb leu 32 9.120 44.561 18.821 0.016 ******** 270 cg leu 32 9.953 43.533 18.037 0.054 ******** 271 cd1 leu 32 9.856 42.168 18.694 -0.014 ******** 272 cd2 leu 32 9.355 43.529 16.621 -0.014 ******** 273 h leu 32 8.097 46.390 20.315 0.248 ******** 274 n gly 33 11.399 46.370 20.252 -0.520 ******** 275 ca gly 33 12.770 46.883 20.366 0.246 ******** 276 c gly 33 13.356 46.657 21.755 0.526 ******** 277 o gly 33 14.485 46.150 21.904 -0.500 ******** 278 h gly 33 10.661 47.044 20.003 0.248 ******** 279 n thr 34 12.624 47.005 22.805 -0.520 ******** 280 ca thr 34 13.153 46.797 24.169 0.268 ******** 281 c thr 34 13.268 45.312 24.446 0.526 ******** 282 o thr 34 14.269 44.943 25.120 -0.500 ******** 283 cb thr 34 12.510 47.726 25.272 0.211 ******** 284 og1 thr 34 12.010 46.918 26.379 -0.550 ******** 285 cg2 thr 34 11.505 48.704 24.702 0.007 ******** 286 h thr 34 11.690 47.419 22.670 0.248 ******** 287 hg1 thr 34 11.354 47.477 26.944 0.310 ******** 288 n val 35 12.361 44.497 23.923 -0.520 ******** 289 ca val 35 12.557 43.050 24.184 0.201 ******** 290 c val 35 13.859 42.548 23.547 0.526 ******** 291 o val 35 14.644 41.851 24.241 -0.500 ******** 292 cb val 35 11.356 42.183 23.826 0.033 ******** 293 cg1 val 35 11.666 40.694 23.973 0.006 ******** 294 cg2 val 35 10.130 42.550 24.637 0.006 ******** 295 h val 35 11.567 44.848 23.368 0.248 ******** 296 n met 36 14.089 42.856 22.295 -0.520 ******** 297 ca met 36 15.291 42.403 21.571 0.137 ******** 298 c met 36 16.574 42.876 22.235 0.526 ******** 299 o met 36 17.509 42.058 22.382 -0.500 ******** 300 cb met 36 15.271 42.783 20.095 0.037 ******** 301 cg met 36 14.010 42.360 19.406 0.090 ******** 302 sd met 36 13.933 40.545 19.279 -0.025 ******** 303 ce met 36 14.898 40.274 17.785 0.007 ******** 304 h met 36 13.402 43.439 21.796 0.248 ******** 305 n arg 37 16.621 44.134 22.599 -0.520 ******** 306 ca arg 37 17.784 44.748 23.248 0.237 ******** 307 c arg 37 18.127 44.071 24.577 0.526 ******** 308 o arg 37 19.310 44.062 24.976 -0.500 ******** 309 cb arg 37 17.570 46.244 23.418 0.049 ******** 310 cg arg 37 17.629 47.108 22.183 0.058 ******** 311 cd arg 37 17.810 48.548 22.459 0.111 ******** 312 ne arg 37 16.577 49.120 23.014 -0.493 ******** 313 cz arg 37 15.634 49.620 22.208 0.812 ******** 314 nh1 arg 37 15.800 49.648 20.889 -0.635 ******** 315 nh2 arg 37 14.504 50.069 22.751 -0.635 ******** 316 h arg 37 15.796 44.724 22.419 0.248 ******** 317 he arg 37 16.437 49.136 24.034 0.294 ******** 318 hh11 arg 37 15.062 50.037 20.285 0.362 ******** 319 hh12 arg 37 16.667 49.281 20.471 0.362 ******** 320 hh21 arg 37 13.763 50.458 22.150 0.362 ******** 321 hh22 arg 37 14.371 50.027 23.771 0.362 ******** 322 n ser 38 17.130 43.532 25.237 -0.520 ******** 323 ca ser 38 17.351 42.851 26.531 0.292 ******** 324 c ser 38 17.960 41.476 26.233 0.526 ******** 325 o ser 38 18.483 40.814 27.143 -0.500 ******** 326 cb ser 38 16.109 42.734 27.380 0.194 ******** 327 og ser 38 15.277 41.685 26.924 -0.550 ******** 328 h ser 38 16.178 43.584 24.848 0.248 ******** 329 hg ser 38 14.355 42.065 26.667 0.310 ******** 330 n leu 39 17.885 41.105 24.961 -0.520 ******** 331 ca leu 39 18.426 39.820 24.495 0.204 ******** 332 c leu 39 19.841 39.972 23.945 0.526 ******** 333 o leu 39 20.410 38.948 23.530 -0.500 ******** 334 cb leu 39 17.456 39.202 23.487 0.016 ******** 335 cg leu 39 16.059 38.816 23.920 0.054 ******** 336 cd1 leu 39 15.269 38.185 22.783 -0.014 ******** 337 cd2 leu 39 16.137 37.838 25.090 -0.014 ******** 338 h leu 39 17.435 41.735 24.281 0.248 ******** 339 n gly 40 20.405 41.168 23.943 -0.520 ******** 340 ca gly 40 21.774 41.366 23.425 0.246 ******** 341 c gly 40 21.797 41.652 21.924 0.526 ******** 342 o gly 40 22.816 41.594 21.213 -0.500 ******** 343 h gly 40 19.881 41.975 24.309 0.248 ******** 344 n gln 41 20.638 42.015 21.427 -0.520 ******** 345 ca gln 41 20.442 42.345 19.998 0.210 ******** 346 c gln 41 19.920 43.775 19.921 0.526 ******** 347 o gln 41 18.896 44.034 20.578 -0.500 ******** 348 cb gln 41 19.403 41.374 19.495 0.053 ******** 349 cg gln 41 19.511 40.733 18.149 -0.043 ******** 350 cd gln 41 19.014 39.301 18.263 0.675 ******** 351 oe1 gln 41 18.387 38.761 17.367 -0.470 ******** 352 ne2 gln 41 19.300 38.714 19.428 -0.867 ******** 353 h gln 41 19.828 42.073 22.060 0.248 ******** 354 he21 gln 41 19.834 39.225 20.145 0.344 ******** 355 he22 gln 41 18.986 37.750 19.610 0.344 ******** 356 n asn 42 20.600 44.625 19.179 -0.520 ******** 357 ca asn 42 20.142 46.026 19.052 0.217 ******** 358 c asn 42 19.797 46.268 17.576 0.526 ******** 359 o asn 42 20.572 46.811 16.765 -0.500 ******** 360 cb asn 42 21.138 46.955 19.722 0.003 ******** 361 cg asn 42 21.331 46.776 21.220 0.675 ******** 362 od1 asn 42 21.697 45.729 21.775 -0.470 ******** 363 nd2 asn 42 21.116 47.842 22.006 -0.867 ******** 364 h asn 42 21.450 44.314 18.687 0.248 ******** 365 hd21 asn 42 20.811 48.734 21.592 0.344 ******** 366 hd22 asn 42 21.256 47.768 23.024 0.344 ******** 367 n pro 43 18.587 45.850 17.223 -0.257 ******** 368 ca pro 43 18.069 46.009 15.859 0.112 ******** 369 c pro 43 17.816 47.480 15.568 0.526 ******** 370 o pro 43 17.657 48.313 16.486 -0.500 ******** 371 cb pro 43 16.778 45.193 15.807 -0.001 ******** 372 cg pro 43 16.311 45.200 17.250 0.036 ******** 373 cd pro 43 17.583 45.217 18.091 0.084 ******** 374 n thr 44 17.786 47.780 14.276 -0.520 ******** 375 ca thr 44 17.541 49.173 13.853 0.268 ******** 376 c thr 44 16.027 49.337 13.701 0.526 ******** 377 o thr 44 15.334 48.317 13.644 -0.500 ******** 378 cb thr 44 18.321 49.490 12.526 0.211 ******** 379 og1 thr 44 17.668 48.675 11.496 -0.550 ******** 380 cg2 thr 44 19.820 49.177 12.561 0.007 ******** 381 h thr 44 17.933 47.044 13.571 0.248 ******** 382 hg1 thr 44 16.975 49.247 10.992 0.310 ******** 383 n glu 45 15.558 50.570 13.614 -0.520 ******** 384 ca glu 45 14.113 50.802 13.422 0.246 ******** 385 c glu 45 13.674 50.087 12.148 0.526 ******** 386 o glu 45 12.604 49.451 12.118 -0.500 ******** 387 cb glu 45 13.777 52.287 13.415 0.000 ******** 388 cg glu 45 12.330 52.725 13.430 -0.208 ******** 389 cd glu 45 11.457 52.597 14.634 0.620 ******** 390 oe1 glu 45 12.059 52.647 15.735 -0.706 ******** 391 oe2 glu 45 10.234 52.468 14.557 -0.706 ******** 392 h glu 45 16.203 51.371 13.680 0.248 ******** 393 n ala 46 14.472 50.099 11.093 -0.520 ******** 394 ca ala 46 14.141 49.427 9.828 0.215 ******** 395 c ala 46 13.881 47.943 9.998 0.526 ******** 396 o ala 46 12.939 47.338 9.458 -0.500 ******** 397 cb ala 46 15.248 49.641 8.791 0.031 ******** 398 h ala 46 15.368 50.603 11.161 0.248 ******** 399 n glu 47 14.771 47.307 10.752 -0.520 ******** 400 ca glu 47 14.658 45.869 11.023 0.246 ******** 401 c glu 47 13.432 45.643 11.912 0.526 ******** 402 o glu 47 12.753 44.655 11.678 -0.500 ******** 403 cb glu 47 15.904 45.297 11.693 0.000 ******** 404 cg glu 47 17.102 45.115 10.752 -0.208 ******** 405 cd glu 47 18.461 45.177 11.384 0.620 ******** 406 oe1 glu 47 18.727 45.739 12.437 -0.706 ******** 407 oe2 glu 47 19.328 44.616 10.672 -0.706 ******** 408 h glu 47 15.558 47.835 11.155 0.248 ******** 409 n leu 48 13.181 46.544 12.845 -0.520 ******** 410 ca leu 48 12.024 46.429 13.766 0.204 ******** 411 c leu 48 10.755 46.492 12.915 0.526 ******** 412 o leu 48 9.849 45.688 13.089 -0.500 ******** 413 cb leu 48 12.125 47.492 14.846 0.016 ******** 414 cg leu 48 12.428 47.183 16.295 0.054 ******** 415 cd1 leu 48 13.007 45.806 16.543 -0.014 ******** 416 cd2 leu 48 13.373 48.247 16.860 -0.014 ******** 417 h leu 48 13.810 47.354 12.936 0.248 ******** 418 n gln 49 10.717 47.363 11.909 -0.520 ******** 419 ca gln 49 9.529 47.460 11.046 0.210 ******** 420 c gln 49 9.283 46.208 10.224 0.526 ******** 421 o gln 49 8.121 45.751 10.085 -0.500 ******** 422 cb gln 49 9.607 48.764 10.244 0.053 ******** 423 cg gln 49 8.265 49.056 9.587 -0.043 ******** 424 cd gln 49 7.204 49.395 10.612 0.675 ******** 425 oe1 gln 49 6.141 48.787 10.645 -0.470 ******** 426 ne2 gln 49 7.530 50.394 11.434 -0.867 ******** 427 h gln 49 11.527 47.975 11.733 0.248 ******** 428 he21 gln 49 8.446 50.857 11.344 0.344 ******** 429 he22 gln 49 6.866 50.702 12.159 0.344 ******** 430 n asp 50 10.320 45.584 9.662 -0.520 ******** 431 ca asp 50 10.179 44.341 8.880 0.246 ******** 432 c asp 50 9.629 43.199 9.746 0.526 ******** 433 o asp 50 8.795 42.418 9.293 -0.500 ******** 434 cb asp 50 11.518 43.946 8.248 -0.208 ******** 435 cg asp 50 11.792 44.763 6.994 0.620 ******** 436 od1 asp 50 10.900 45.179 6.250 -0.706 ******** 437 od2 asp 50 13.003 44.962 6.817 -0.706 ******** 438 h asp 50 11.260 45.988 9.779 0.248 ******** 439 n met 51 10.105 43.139 10.978 -0.520 ******** 440 ca met 51 9.613 42.106 11.907 0.137 ******** 441 c met 51 8.117 42.253 12.128 0.526 ******** 442 o met 51 7.376 41.226 12.098 -0.500 ******** 443 cb met 51 10.404 42.111 13.206 0.037 ******** 444 cg met 51 11.882 41.960 12.974 0.090 ******** 445 sd met 51 12.662 41.534 14.575 -0.025 ******** 446 ce met 51 14.268 42.304 14.343 0.007 ******** 447 h met 51 10.819 43.813 11.288 0.248 ******** 448 n ile 52 7.636 43.455 12.372 -0.520 ******** 449 ca ile 52 6.206 43.697 12.614 0.199 ******** 450 c ile 52 5.402 43.465 11.344 0.526 ******** 451 o ile 52 4.348 42.828 11.327 -0.500 ******** 452 cb ile 52 6.011 45.145 13.198 0.030 ******** 453 cg1 ile 52 6.451 45.096 14.682 0.017 ******** 454 cg2 ile 52 4.573 45.640 12.915 0.001 ******** 455 cd1 ile 52 5.499 45.757 15.695 -0.001 ******** 456 h ile 52 8.285 44.254 12.394 0.248 ******** 457 n asn 53 5.949 43.935 10.232 -0.520 ******** 458 ca asn 53 5.295 43.775 8.930 0.217 ******** 459 c asn 53 4.944 42.313 8.654 0.526 ******** 460 o asn 53 3.850 41.993 8.201 -0.500 ******** 461 cb asn 53 6.131 44.298 7.750 0.003 ******** 462 cg asn 53 6.012 45.816 7.653 0.675 ******** 463 od1 asn 53 6.704 46.424 6.834 -0.470 ******** 464 nd2 asn 53 5.155 46.325 8.517 -0.867 ******** 465 h asn 53 6.854 44.424 10.284 0.248 ******** 466 hd21 asn 53 4.634 45.704 9.153 0.344 ******** 467 hd22 asn 53 5.007 47.343 8.556 0.344 ******** 468 n glu 54 5.899 41.451 8.898 -0.520 ******** 469 ca glu 54 5.680 40.017 8.679 0.246 ******** 470 c glu 54 4.520 39.397 9.443 0.526 ******** 471 o glu 54 3.896 38.441 8.950 -0.500 ******** 472 cb glu 54 6.980 39.306 9.092 0.000 ******** 473 cg glu 54 7.091 37.803 8.955 -0.208 ******** 474 cd glu 54 8.324 37.167 9.530 0.620 ******** 475 oe1 glu 54 9.213 38.003 9.794 -0.706 ******** 476 oe2 glu 54 8.439 35.960 9.721 -0.706 ******** 477 h glu 54 6.810 41.782 9.246 0.248 ******** 478 n val 55 4.220 39.902 10.627 -0.520 ******** 479 ca val 55 3.156 39.398 11.506 0.201 ******** 480 c val 55 1.880 40.207 11.501 0.526 ******** 481 o val 55 0.810 39.722 11.892 -0.500 ******** 482 cb val 55 3.707 39.303 12.952 0.033 ******** 483 cg1 val 55 5.122 38.766 12.957 0.006 ******** 484 cg2 val 55 3.649 40.601 13.714 0.006 ******** 485 h val 55 4.772 40.707 10.957 0.248 ******** 486 n asp 56 1.965 41.461 11.075 -0.520 ******** 487 ca asp 56 0.738 42.329 11.068 0.246 ******** 488 c asp 56 -0.171 42.108 9.888 0.526 ******** 489 o asp 56 -0.065 42.685 8.791 -0.500 ******** 490 cb asp 56 1.338 43.730 11.207 -0.208 ******** 491 cg asp 56 0.256 44.800 11.247 0.620 ******** 492 od1 asp 56 -0.834 44.378 11.658 -0.706 ******** 493 od2 asp 56 0.621 45.908 10.829 -0.706 ******** 494 h asp 56 2.867 41.838 10.751 0.248 ******** 495 n ala 57 -1.135 41.207 10.062 -0.520 ******** 496 ca ala 57 -2.114 40.819 9.062 0.215 ******** 497 c ala 57 -3.085 41.892 8.609 0.526 ******** 498 o ala 57 -3.364 41.876 7.392 -0.500 ******** 499 cb ala 57 -2.829 39.552 9.532 0.031 ******** 500 h ala 57 -1.191 40.747 10.982 0.248 ******** 501 n asp 58 -3.542 42.783 9.458 -0.520 ******** 502 ca asp 58 -4.498 43.838 9.122 0.246 ******** 503 c asp 58 -3.865 45.184 8.763 0.526 ******** 504 o asp 58 -4.609 46.155 8.577 -0.500 ******** 505 cb asp 58 -5.501 44.035 10.269 -0.208 ******** 506 cg asp 58 -4.887 44.551 11.543 0.620 ******** 507 od1 asp 58 -3.669 44.751 11.695 -0.706 ******** 508 od2 asp 58 -5.642 44.742 12.521 -0.706 ******** 509 h asp 58 -3.203 42.736 10.430 0.248 ******** 510 n gly 59 -2.563 45.224 8.731 -0.520 ******** 511 ca gly 59 -1.733 46.342 8.405 0.246 ******** 512 c gly 59 -1.950 47.607 9.181 0.526 ******** 513 o gly 59 -1.666 48.677 8.614 -0.500 ******** 514 h gly 59 -2.075 44.349 8.968 0.248 ******** 515 n asn 60 -2.382 47.482 10.428 -0.520 ******** 516 ca asn 60 -2.608 48.645 11.292 0.217 ******** 517 c asn 60 -1.325 49.102 11.956 0.526 ******** 518 o asn 60 -1.383 50.118 12.688 -0.500 ******** 519 cb asn 60 -3.772 48.467 12.260 0.003 ******** 520 cg asn 60 -3.377 47.606 13.445 0.675 ******** 521 od1 asn 60 -2.429 46.793 13.325 -0.470 ******** 522 nd2 asn 60 -4.074 47.746 14.552 -0.867 ******** 523 h asn 60 -2.564 46.540 10.801 0.248 ******** 524 hd21 asn 60 -4.843 48.430 14.593 0.344 ******** 525 hd22 asn 60 -3.851 47.171 15.377 0.344 ******** 526 n gly 61 -0.224 48.406 11.780 -0.520 ******** 527 ca gly 61 1.053 48.800 12.337 0.246 ******** 528 c gly 61 1.474 48.240 13.681 0.526 ******** 529 o gly 61 2.604 48.563 14.089 -0.500 ******** 530 h gly 61 -0.272 47.542 11.221 0.248 ******** 531 n thr 62 0.599 47.451 14.306 -0.520 ******** 532 ca thr 62 0.964 46.893 15.618 0.268 ******** 533 c thr 62 0.452 45.439 15.558 0.526 ******** 534 o thr 62 -0.391 45.099 14.724 -0.500 ******** 535 cb thr 62 0.256 47.655 16.807 0.211 ******** 536 og1 thr 62 -1.157 47.624 16.526 -0.550 ******** 537 cg2 thr 62 0.663 49.129 16.976 0.007 ******** 538 h thr 62 -0.314 47.237 13.879 0.248 ******** 539 hg1 thr 62 -1.515 48.587 16.457 0.310 ******** 540 n ile 63 0.994 44.734 16.558 -0.520 ******** 541 ca ile 63 0.513 43.331 16.621 0.199 ******** 542 c ile 63 -0.367 43.200 17.872 0.526 ******** 543 o ile 63 0.015 43.642 18.955 -0.500 ******** 544 cb ile 63 1.652 42.318 16.352 0.030 ******** 545 cg1 ile 63 1.563 41.066 17.280 0.017 ******** 546 cg2 ile 63 3.094 42.803 16.148 0.001 ******** 547 cd1 ile 63 0.556 40.040 16.713 -0.001 ******** 548 h ile 63 1.679 45.127 17.220 0.248 ******** 549 n asp 64 -1.499 42.592 17.643 -0.520 ******** 550 ca asp 64 -2.517 42.309 18.661 0.246 ******** 551 c asp 64 -2.365 40.817 19.055 0.526 ******** 552 o asp 64 -1.551 40.126 18.437 -0.500 ******** 553 cb asp 64 -3.929 42.651 18.256 -0.208 ******** 554 cg asp 64 -4.516 41.964 17.054 0.620 ******** 555 od1 asp 64 -4.024 40.917 16.573 -0.706 ******** 556 od2 asp 64 -5.554 42.440 16.561 -0.706 ******** 557 h asp 64 -1.692 42.289 16.678 0.248 ******** 558 n phe 65 -3.115 40.401 20.058 -0.520 ******** 559 ca phe 65 -3.021 38.984 20.513 0.214 ******** 560 c phe 65 -3.307 37.947 19.445 0.526 ******** 561 o phe 65 -2.552 36.961 19.256 -0.500 ******** 562 cb phe 65 -3.862 38.793 21.787 0.038 ******** 563 cg phe 65 -3.661 37.402 22.350 0.011 ******** 564 cd1 phe 65 -2.395 36.996 22.758 -0.011 ******** 565 cd2 phe 65 -4.758 36.545 22.427 -0.011 ******** 566 ce1 phe 65 -2.232 35.691 23.248 0.004 ******** 567 ce2 phe 65 -4.623 35.246 22.905 0.004 ******** 568 cz phe 65 -3.348 34.850 23.318 -0.003 ******** 569 h phe 65 -3.762 41.052 20.525 0.248 ******** 570 n pro 66 -4.426 38.042 18.763 -0.257 ******** 571 ca pro 66 -4.815 37.106 17.708 0.112 ******** 572 c pro 66 -3.713 36.956 16.665 0.526 ******** 573 o pro 66 -3.427 35.825 16.235 -0.500 ******** 574 cb pro 66 -6.121 37.648 17.173 -0.001 ******** 575 cg pro 66 -6.618 38.590 18.221 0.036 ******** 576 cd pro 66 -5.408 39.130 18.945 0.084 ******** 577 n glu 67 -3.071 38.041 16.275 -0.520 ******** 578 ca glu 67 -1.981 38.065 15.277 0.246 ******** 579 c glu 67 -0.747 37.351 15.814 0.526 ******** 580 o glu 67 -0.126 36.532 15.110 -0.500 ******** 581 cb glu 67 -1.612 39.481 14.839 0.000 ******** 582 cg glu 67 -2.504 40.208 13.828 -0.208 ******** 583 cd glu 67 -2.253 41.700 13.706 0.620 ******** 584 oe1 glu 67 -1.470 42.217 14.438 -0.706 ******** 585 oe2 glu 67 -2.920 42.249 12.800 -0.706 ******** 586 h glu 67 -3.350 38.938 16.698 0.248 ******** 587 n phe 68 -0.387 37.612 17.061 -0.520 ******** 588 ca phe 68 0.744 36.990 17.758 0.214 ******** 589 c phe 68 0.546 35.467 17.855 0.526 ******** 590 o phe 68 1.520 34.720 17.636 -0.500 ******** 591 cb phe 68 0.930 37.563 19.154 0.038 ******** 592 cg phe 68 1.923 36.927 20.073 0.011 ******** 593 cd1 phe 68 1.536 35.888 20.929 -0.011 ******** 594 cd2 phe 68 3.232 37.381 20.100 -0.011 ******** 595 ce1 phe 68 2.478 35.310 21.785 0.004 ******** 596 ce2 phe 68 4.176 36.829 20.966 0.004 ******** 597 cz phe 68 3.790 35.790 21.817 -0.003 ******** 598 h phe 68 -0.944 38.305 17.582 0.248 ******** 599 n leu 69 -0.650 35.101 18.231 -0.520 ******** 600 ca leu 69 -1.099 33.706 18.420 0.204 ******** 601 c leu 69 -0.883 32.918 17.133 0.526 ******** 602 o leu 69 -0.170 31.897 17.173 -0.500 ******** 603 cb leu 69 -2.533 33.804 18.915 0.016 ******** 604 cg leu 69 -3.406 32.705 19.438 0.054 ******** 605 cd1 leu 69 -3.700 31.657 18.375 -0.014 ******** 606 cd2 leu 69 -2.745 32.062 20.657 -0.014 ******** 607 h leu 69 -1.337 35.847 18.411 0.248 ******** 608 n thr 70 -1.458 33.393 16.043 -0.520 ******** 609 ca thr 70 -1.335 32.723 14.741 0.268 ******** 610 c thr 70 0.117 32.585 14.291 0.526 ******** 611 o thr 70 0.464 31.527 13.721 -0.500 ******** 612 cb thr 70 -2.165 33.364 13.562 0.211 ******** 613 og1 thr 70 -1.271 34.330 12.930 -0.550 ******** 614 cg2 thr 70 -3.504 33.972 13.953 0.007 ******** 615 h thr 70 -2.010 34.260 16.108 0.248 ******** 616 hg1 thr 70 -0.418 34.432 13.498 0.310 ******** 617 n met 71 0.929 33.594 14.517 -0.520 ******** 618 ca met 71 2.339 33.524 14.102 0.137 ******** 619 c met 71 3.116 32.557 14.998 0.526 ******** 620 o met 71 3.965 31.788 14.517 -0.500 ******** 621 cb met 71 2.995 34.897 14.084 0.037 ******** 622 cg met 71 4.505 34.765 14.052 0.090 ******** 623 sd met 71 5.119 35.236 15.705 -0.025 ******** 624 ce met 71 6.517 34.125 15.904 0.007 ******** 625 h met 71 0.576 34.439 14.988 0.248 ******** 626 n met 72 2.813 32.644 16.275 -0.520 ******** 627 ca met 72 3.445 31.850 17.332 0.137 ******** 628 c met 72 3.260 30.361 17.049 0.526 ******** 629 o met 72 4.182 29.553 17.200 -0.500 ******** 630 cb met 72 2.866 32.226 18.694 0.037 ******** 631 cg met 72 3.797 31.783 19.791 0.090 ******** 632 sd met 72 5.374 32.645 19.468 -0.025 ******** 633 ce met 72 6.306 32.163 20.936 0.007 ******** 634 h met 72 2.082 33.316 16.551 0.248 ******** 635 n ala 73 2.041 30.069 16.660 -0.520 ******** 636 ca ala 73 1.613 28.701 16.334 0.215 ******** 637 c ala 73 2.460 28.184 15.170 0.526 ******** 638 o ala 73 3.214 27.215 15.321 -0.500 ******** 639 cb ala 73 0.122 28.661 16.028 0.031 ******** 640 h ala 73 1.354 30.832 16.580 0.248 ******** 641 n arg 74 2.315 28.864 14.047 -0.520 ******** 642 ca arg 74 3.037 28.517 12.815 0.237 ******** 643 c arg 74 4.523 28.377 13.094 0.526 ******** 644 o arg 74 5.177 27.479 12.526 -0.500 ******** 645 cb arg 74 2.755 29.504 11.680 0.049 ******** 646 cg arg 74 1.393 29.271 11.026 0.058 ******** 647 cd arg 74 1.353 29.771 9.624 0.111 ******** 648 ne arg 74 1.195 31.214 9.510 -0.493 ******** 649 cz arg 74 0.025 31.856 9.530 0.812 ******** 650 nh1 arg 74 -1.124 31.195 9.644 -0.635 ******** 651 nh2 arg 74 -0.011 33.190 9.445 -0.635 ******** 652 h arg 74 1.671 29.668 14.034 0.248 ******** 653 he arg 74 2.049 31.781 9.406 0.294 ******** 654 hh11 arg 74 -2.016 31.711 9.657 0.362 ******** 655 hh12 arg 74 -1.122 30.168 9.719 0.362 ******** 656 hh21 arg 74 -0.915 33.683 9.461 0.362 ******** 657 hh22 arg 74 0.866 33.725 9.364 0.362 ******** 658 n lys 75 5.038 29.234 13.955 -0.520 ******** 659 ca lys 75 6.459 29.181 14.306 0.227 ******** 660 c lys 75 6.750 27.884 15.073 0.526 ******** 661 o lys 75 7.796 27.257 14.814 -0.500 ******** 662 cb lys 75 6.953 30.345 15.152 0.039 ******** 663 cg lys 75 8.476 30.366 15.329 0.053 ******** 664 cd lys 75 9.134 31.306 14.341 0.048 ******** 665 ce lys 75 8.430 31.404 13.012 0.218 ******** 666 nz lys 75 8.563 30.151 12.230 -0.272 ******** 667 h lys 75 4.434 29.949 14.385 0.248 ******** 668 hz1 lys 75 8.072 30.253 11.331 0.311 ******** 669 hz2 lys 75 9.560 29.958 12.056 0.311 ******** 670 hz3 lys 75 8.150 29.370 12.759 0.311 ******** 671 n met 76 5.863 27.528 15.978 -0.520 ******** 672 ca met 76 6.025 26.315 16.792 0.137 ******** 673 c met 76 6.191 25.107 15.871 0.526 ******** 674 o met 76 7.226 24.429 15.914 -0.500 ******** 675 cb met 76 4.879 26.099 17.758 0.037 ******** 676 cg met 76 4.724 27.205 18.766 0.090 ******** 677 sd met 76 6.184 27.197 19.856 -0.025 ******** 678 ce met 76 7.402 27.992 18.793 0.007 ******** 679 h met 76 5.030 28.117 16.120 0.248 ******** 680 n lys 77 5.159 24.876 15.092 -0.520 ******** 681 ca lys 77 5.102 23.767 14.134 0.227 ******** 682 c lys 77 6.445 23.576 13.420 0.526 ******** 683 o lys 77 6.942 22.450 13.256 -0.500 ******** 684 cb lys 77 4.065 24.007 13.039 0.039 ******** 685 cg lys 77 2.658 24.359 13.492 0.053 ******** 686 cd lys 77 1.753 23.142 13.589 0.048 ******** 687 ce lys 77 0.916 22.930 12.345 0.218 ******** 688 nz lys 77 -0.376 23.664 12.432 -0.272 ******** 689 h lys 77 4.347 25.507 15.157 0.248 ******** 690 hz1 lys 77 -0.922 23.501 11.574 0.311 ******** 691 hz2 lys 77 -0.909 23.327 13.247 0.311 ******** 692 hz3 lys 77 -0.192 24.672 12.536 0.311 ******** 693 n asp 78 6.979 24.702 12.979 -0.520 ******** 694 ca asp 78 8.249 24.759 12.235 0.246 ******** 695 c asp 78 9.459 24.411 13.091 0.526 ******** 696 o asp 78 10.384 23.757 12.574 -0.500 ******** 697 cb asp 78 8.381 26.100 11.513 -0.208 ******** 698 cg asp 78 7.501 26.198 10.284 0.620 ******** 699 od1 asp 78 6.559 25.388 10.202 -0.706 ******** 700 od2 asp 78 7.744 27.050 9.425 -0.706 ******** 701 h asp 78 6.482 25.585 13.165 0.248 ******** 702 n thr 79 9.451 24.827 14.333 -0.520 ******** 703 ca thr 79 10.551 24.555 15.264 0.268 ******** 704 c thr 79 10.605 23.052 15.565 0.526 ******** 705 o thr 79 11.682 22.523 15.889 -0.500 ******** 706 cb thr 79 10.488 25.406 16.588 0.211 ******** 707 og1 thr 79 11.129 26.689 16.292 -0.550 ******** 708 cg2 thr 79 11.140 24.746 17.813 0.007 ******** 709 h thr 79 8.640 25.366 14.669 0.248 ******** 710 hg1 thr 79 12.130 26.636 16.528 0.310 ******** 711 n asp 80 9.449 22.426 15.456 -0.520 ******** 712 ca asp 80 9.281 20.990 15.705 0.246 ******** 713 c asp 80 9.852 20.206 14.522 0.526 ******** 714 o asp 80 10.441 19.123 14.702 -0.500 ******** 715 cb asp 80 7.836 20.648 16.046 -0.208 ******** 716 cg asp 80 7.400 21.131 17.415 0.620 ******** 717 od1 asp 80 8.299 21.330 18.263 -0.706 ******** 718 od2 asp 80 6.204 21.324 17.681 -0.706 ******** 719 h asp 80 8.621 22.974 15.182 0.248 ******** 720 n ser 81 9.672 20.772 13.345 -0.520 ******** 721 ca ser 81 10.167 20.164 12.093 0.292 ******** 722 c ser 81 11.690 20.064 12.138 0.526 ******** 723 o ser 81 12.315 18.996 12.081 -0.500 ******** 724 cb ser 81 9.682 20.961 10.904 0.194 ******** 725 og ser 81 8.306 20.685 10.685 -0.550 ******** 726 h ser 81 9.169 21.669 13.297 0.248 ******** 727 hg ser 81 7.784 21.570 10.617 0.310 ******** 728 n glu 82 12.293 21.219 12.268 -0.520 ******** 729 ca glu 82 13.731 21.407 12.350 0.246 ******** 730 c glu 82 14.450 20.484 13.323 0.526 ******** 731 o glu 82 15.501 19.921 12.987 -0.500 ******** 732 cb glu 82 14.044 22.841 12.820 0.000 ******** 733 cg glu 82 15.500 23.272 12.696 -0.208 ******** 734 cd glu 82 16.077 23.101 11.314 0.620 ******** 735 oe1 glu 82 15.188 22.973 10.441 -0.706 ******** 736 oe2 glu 82 17.277 23.077 11.083 -0.706 ******** 737 h glu 82 11.701 22.061 12.316 0.248 ******** 738 n glu 83 13.923 20.361 14.530 -0.520 ******** 739 ca glu 83 14.526 19.525 15.575 0.246 ******** 740 c glu 83 14.374 18.042 15.279 0.526 ******** 741 o glu 83 15.187 17.245 15.787 -0.500 ******** 742 cb glu 83 14.068 19.888 16.984 0.000 ******** 743 cg glu 83 14.818 21.059 17.624 -0.208 ******** 744 cd glu 83 14.374 21.638 18.930 0.620 ******** 745 oe1 glu 83 13.217 21.836 19.266 -0.706 ******** 746 oe2 glu 83 15.334 21.923 19.692 -0.706 ******** 747 h glu 83 13.055 20.872 14.745 0.248 ******** 748 n glu 84 13.392 17.685 14.468 -0.520 ******** 749 ca glu 84 13.190 16.277 14.094 0.246 ******** 750 c glu 84 14.283 15.889 13.091 0.526 ******** 751 o glu 84 14.923 14.825 13.233 -0.500 ******** 752 cb glu 84 11.840 15.978 13.475 0.000 ******** 753 cg glu 84 10.590 16.031 14.346 -0.208 ******** 754 cd glu 84 9.307 15.645 13.661 0.620 ******** 755 oe1 glu 84 9.369 14.471 13.233 -0.706 ******** 756 oe2 glu 84 8.327 16.361 13.527 -0.706 ******** 757 h glu 84 12.758 18.405 14.092 0.248 ******** 758 n ile 85 14.491 16.744 12.106 -0.520 ******** 759 ca ile 85 15.497 16.557 11.055 0.199 ******** 760 c ile 85 16.899 16.637 11.663 0.526 ******** 761 o ile 85 17.793 15.879 11.262 -0.500 ******** 762 cb ile 85 15.314 17.542 9.858 0.030 ******** 763 cg1 ile 85 13.910 17.425 9.234 0.017 ******** 764 cg2 ile 85 16.408 17.315 8.771 0.001 ******** 765 cd1 ile 85 13.697 18.369 8.009 -0.001 ******** 766 h ile 85 13.911 17.595 12.074 0.248 ******** 767 n arg 86 17.105 17.527 12.606 -0.520 ******** 768 ca arg 86 18.384 17.699 13.290 0.237 ******** 769 c arg 86 18.680 16.426 14.114 0.526 ******** 770 o arg 86 19.840 16.031 14.274 -0.500 ******** 771 cb arg 86 18.434 18.906 14.221 0.049 ******** 772 cg arg 86 18.927 20.195 13.579 0.058 ******** 773 cd arg 86 19.075 21.296 14.572 0.111 ******** 774 ne arg 86 19.944 22.365 14.102 -0.493 ******** 775 cz arg 86 19.585 23.389 13.320 0.812 ******** 776 nh1 arg 86 18.343 23.540 12.880 -0.635 ******** 777 nh2 arg 86 20.503 24.290 12.964 -0.635 ******** 778 h arg 86 16.321 18.138 12.878 0.248 ******** 779 he arg 86 20.929 22.329 14.400 0.294 ******** 780 hh11 arg 86 18.103 24.342 12.279 0.362 ******** 781 hh12 arg 86 17.618 22.856 13.139 0.362 ******** 782 hh21 arg 86 20.240 25.083 12.362 0.362 ******** 783 hh22 arg 86 21.475 24.192 13.291 0.362 ******** 784 n glu 87 17.623 15.830 14.649 -0.520 ******** 785 ca glu 87 17.769 14.618 15.451 0.246 ******** 786 c glu 87 18.315 13.488 14.565 0.526 ******** 787 o glu 87 19.297 12.840 14.901 -0.500 ******** 788 cb glu 87 16.463 14.048 15.996 0.000 ******** 789 cg glu 87 15.920 14.676 17.273 -0.208 ******** 790 cd glu 87 14.802 13.948 17.960 0.620 ******** 791 oe1 glu 87 14.324 12.991 17.317 -0.706 ******** 792 oe2 glu 87 14.425 14.297 19.067 -0.706 ******** 793 h glu 87 16.685 16.228 14.497 0.248 ******** 794 n ala 88 17.598 13.309 13.472 -0.520 ******** 795 ca ala 88 17.940 12.266 12.492 0.215 ******** 796 c ala 88 19.318 12.516 11.912 0.526 ******** 797 o ala 88 19.913 11.526 11.456 -0.500 ******** 798 cb ala 88 16.859 12.106 11.439 0.031 ******** 799 h ala 88 16.781 13.913 13.301 0.248 ******** 800 n phe 89 19.794 13.749 11.912 -0.520 ******** 801 ca phe 89 21.128 14.041 11.349 0.214 ******** 802 c phe 89 22.191 13.489 12.297 0.526 ******** 803 o phe 89 23.225 12.941 11.889 -0.500 ******** 804 cb phe 89 21.349 15.533 11.063 0.038 ******** 805 cg phe 89 22.709 15.856 10.513 0.011 ******** 806 cd1 phe 89 22.911 15.781 9.129 -0.011 ******** 807 cd2 phe 89 23.759 16.218 11.337 -0.011 ******** 808 ce1 phe 89 24.151 16.046 8.569 0.004 ******** 809 ce2 phe 89 25.024 16.487 10.794 0.004 ******** 810 cz phe 89 25.215 16.402 9.403 -0.003 ******** 811 h phe 89 19.229 14.514 12.308 0.248 ******** 812 n arg 90 21.908 13.650 13.592 -0.520 ******** 813 ca arg 90 22.797 13.183 14.654 0.237 ******** 814 c arg 90 22.953 11.657 14.629 0.526 ******** 815 o arg 90 24.067 11.230 14.936 -0.500 ******** 816 cb arg 90 22.284 13.650 16.013 0.049 ******** 817 cg arg 90 23.343 14.214 16.952 0.058 ******** 818 cd arg 90 22.694 14.981 18.062 0.111 ******** 819 ne arg 90 22.299 16.316 17.708 -0.493 ******** 820 cz arg 90 21.139 16.924 17.937 0.812 ******** 821 nh1 arg 90 20.078 16.358 18.500 -0.635 ******** 822 nh2 arg 90 21.088 18.220 17.606 -0.635 ******** 823 h arg 90 21.030 14.121 13.852 0.248 ******** 824 he arg 90 23.007 16.876 17.212 0.294 ******** 825 hh11 arg 90 19.216 16.905 18.640 0.362 ******** 826 hh12 arg 90 20.117 15.372 18.796 0.362 ******** 827 hh21 arg 90 20.221 18.756 17.755 0.362 ******** 828 hh22 arg 90 21.916 18.681 17.202 0.362 ******** 829 n val 91 21.888 10.986 14.293 -0.520 ******** 830 ca val 91 21.923 9.511 14.231 0.201 ******** 831 c val 91 22.783 9.031 13.059 0.526 ******** 832 o val 91 23.493 8.007 13.248 -0.500 ******** 833 cb val 91 20.540 8.876 14.356 0.033 ******** 834 cg1 val 91 19.483 9.494 13.467 0.006 ******** 835 cg2 val 91 20.592 7.356 14.154 0.006 ******** 836 h val 91 21.016 11.487 14.069 0.248 ******** 837 n phe 92 22.715 9.754 11.951 -0.520 ******** 838 ca phe 92 23.519 9.409 10.767 0.214 ******** 839 c phe 92 24.985 9.744 10.991 0.526 ******** 840 o phe 92 25.888 8.980 10.593 -0.500 ******** 841 cb phe 92 23.053 10.089 9.480 0.038 ******** 842 cg phe 92 21.903 9.475 8.753 0.011 ******** 843 cd1 phe 92 20.597 9.757 9.137 -0.011 ******** 844 cd2 phe 92 22.129 8.603 7.683 -0.011 ******** 845 ce1 phe 92 19.514 9.176 8.477 0.004 ******** 846 ce2 phe 92 21.071 8.029 6.996 0.004 ******** 847 cz phe 92 19.766 8.321 7.394 -0.003 ******** 848 h phe 92 22.089 10.571 11.917 0.248 ******** 849 n asp 93 25.219 10.909 11.563 -0.520 ******** 850 ca asp 93 26.597 11.381 11.810 0.246 ******** 851 c asp 93 27.157 10.683 13.044 0.526 ******** 852 o asp 93 27.335 11.275 14.124 -0.500 ******** 853 cb asp 93 26.607 12.911 11.857 -0.208 ******** 854 cg asp 93 27.981 13.442 12.195 0.620 ******** 855 od1 asp 93 28.910 12.650 11.917 -0.706 ******** 856 od2 asp 93 28.169 14.562 12.713 -0.706 ******** 857 h asp 93 24.425 11.502 11.843 0.248 ******** 858 n lys 94 27.449 9.408 12.857 -0.520 ******** 859 ca lys 94 27.969 8.523 13.903 0.227 ******** 860 c lys 94 29.149 9.088 14.654 0.526 ******** 861 o lys 94 29.280 8.745 15.859 -0.500 ******** 862 cb lys 94 28.211 7.127 13.338 0.039 ******** 863 cg lys 94 28.552 6.027 14.323 0.053 ******** 864 cd lys 94 27.740 4.760 14.094 0.048 ******** 865 ce lys 94 28.384 3.546 14.749 0.218 ******** 866 nz lys 94 28.653 3.789 16.190 -0.272 ******** 867 h lys 94 27.302 9.011 11.918 0.248 ******** 868 hz1 lys 94 29.088 2.952 16.605 0.311 ******** 869 hz2 lys 94 29.291 4.592 16.290 0.311 ******** 870 hz3 lys 94 27.768 3.992 16.676 0.311 ******** 871 n asp 95 30.002 9.917 14.069 -0.520 ******** 872 ca asp 95 31.145 10.443 14.844 0.246 ******** 873 c asp 95 31.018 11.935 15.155 0.526 ******** 874 o asp 95 32.057 12.530 15.501 -0.500 ******** 875 cb asp 95 32.481 10.168 14.179 -0.208 ******** 876 cg asp 95 32.746 10.923 12.895 0.620 ******** 877 od1 asp 95 31.951 11.793 12.509 -0.706 ******** 878 od2 asp 95 33.764 10.619 12.255 -0.706 ******** 879 h asp 95 29.870 10.192 13.085 0.248 ******** 880 n gly 96 29.829 12.459 15.008 -0.520 ******** 881 ca gly 96 29.543 13.869 15.254 0.246 ******** 882 c gly 96 30.671 14.806 14.841 0.526 ******** 883 o gly 96 31.108 15.640 15.650 -0.500 ******** 884 h gly 96 29.058 11.848 14.704 0.248 ******** 885 n asn 97 31.125 14.678 13.612 -0.520 ******** 886 ca asn 97 32.201 15.542 13.076 0.217 ******** 887 c asn 97 31.504 16.652 12.280 0.526 ******** 888 o asn 97 32.141 17.637 11.872 -0.500 ******** 889 cb asn 97 33.301 14.765 12.382 0.003 ******** 890 cg asn 97 32.981 14.234 10.998 0.675 ******** 891 od1 asn 97 31.841 13.851 10.695 -0.470 ******** 892 nd2 asn 97 34.006 14.212 10.147 -0.867 ******** 893 h asn 97 30.718 13.953 13.004 0.248 ******** 894 hd21 asn 97 34.934 14.542 10.450 0.344 ******** 895 hd22 asn 97 33.871 13.865 9.187 0.344 ******** 896 n gly 98 30.207 16.503 12.098 -0.520 ******** 897 ca gly 98 29.345 17.442 11.389 0.246 ******** 898 c gly 98 29.068 17.043 9.945 0.526 ******** 899 o gly 98 28.473 17.800 9.159 -0.500 ******** 900 h gly 98 29.768 15.657 12.487 0.248 ******** 901 n tyr 99 29.481 15.839 9.575 -0.520 ******** 902 ca tyr 99 29.231 15.410 8.193 0.245 ******** 903 c tyr 99 29.024 13.899 8.111 0.526 ******** 904 o tyr 99 29.733 13.165 8.786 -0.500 ******** 905 cb tyr 99 30.397 15.735 7.272 0.022 ******** 906 cg tyr 99 31.081 17.063 7.292 -0.001 ******** 907 cd1 tyr 99 32.158 17.321 8.149 -0.035 ******** 908 cd2 tyr 99 30.686 18.072 6.406 -0.035 ******** 909 ce1 tyr 99 32.811 18.554 8.139 0.100 ******** 910 ce2 tyr 99 31.332 19.306 6.381 0.100 ******** 911 cz tyr 99 32.392 19.531 7.248 -0.121 ******** 912 oh tyr 99 33.005 20.751 7.193 -0.368 ******** 913 h tyr 99 29.965 15.220 10.240 0.248 ******** 914 hh tyr 99 34.026 20.625 7.242 0.339 ******** 915 n ile 100 28.104 13.572 7.240 -0.520 ******** 916 ca ile 100 27.815 12.157 6.981 0.199 ******** 917 c ile 100 28.666 11.617 5.831 0.526 ******** 918 o ile 100 28.561 12.059 4.672 -0.500 ******** 919 cb ile 100 26.313 12.020 6.680 0.030 ******** 920 cg1 ile 100 25.399 12.544 7.822 0.017 ******** 921 cg2 ile 100 25.891 10.572 6.349 0.001 ******** 922 cd1 ile 100 23.937 12.601 7.258 -0.001 ******** 923 h ile 100 27.584 14.306 6.738 0.248 ******** 924 n ser 101 29.499 10.655 6.145 -0.520 ******** 925 ca ser 101 30.367 9.981 5.172 0.292 ******** 926 c ser 101 29.583 8.817 4.570 0.526 ******** 927 o ser 101 28.454 8.425 4.933 -0.500 ******** 928 cb ser 101 31.656 9.511 5.824 0.194 ******** 929 og ser 101 31.360 8.533 6.827 -0.550 ******** 930 h ser 101 29.547 10.355 7.129 0.248 ******** 931 hg ser 101 30.626 8.894 7.453 0.310 ******** 932 n ala 102 30.237 8.242 3.562 -0.520 ******** 933 ca ala 102 29.718 7.093 2.817 0.215 ******** 934 c ala 102 29.575 5.902 3.781 0.526 ******** 935 o ala 102 28.533 5.264 3.788 -0.500 ******** 936 cb ala 102 30.695 6.745 1.690 0.031 ******** 937 h ala 102 31.154 8.625 3.293 0.248 ******** 938 n ala 103 30.647 5.685 4.527 -0.520 ******** 939 ca ala 103 30.728 4.600 5.518 0.215 ******** 940 c ala 103 29.633 4.717 6.571 0.526 ******** 941 o ala 103 28.985 3.727 6.974 -0.500 ******** 942 cb ala 103 32.114 4.598 6.147 0.031 ******** 943 h ala 103 31.462 6.304 4.408 0.248 ******** 944 n glu 104 29.373 5.939 6.996 -0.520 ******** 945 ca glu 104 28.321 6.203 8.014 0.246 ******** 946 c glu 104 26.956 5.928 7.429 0.526 ******** 947 o glu 104 26.146 5.190 8.019 -0.500 ******** 948 cb glu 104 28.448 7.624 8.527 0.000 ******** 949 cg glu 104 29.394 7.862 9.704 -0.208 ******** 950 cd glu 104 29.639 9.306 10.008 0.620 ******** 951 oe1 glu 104 29.205 10.211 9.326 -0.706 ******** 952 oe2 glu 104 30.346 9.430 11.028 -0.706 ******** 953 h glu 104 29.912 6.729 6.614 0.248 ******** 954 n leu 105 26.686 6.473 6.247 -0.520 ******** 955 ca leu 105 25.426 6.264 5.550 0.204 ******** 956 c leu 105 25.229 4.780 5.296 0.526 ******** 957 o leu 105 24.109 4.246 5.523 -0.500 ******** 958 cb leu 105 25.396 7.210 4.306 0.016 ******** 959 cg leu 105 24.202 6.912 3.395 0.054 ******** 960 cd1 leu 105 22.904 7.265 4.102 -0.014 ******** 961 cd2 leu 105 24.402 7.751 2.135 -0.014 ******** 962 h leu 105 27.400 7.069 5.805 0.248 ******** 963 n arg 106 26.258 4.039 4.881 -0.520 ******** 964 ca arg 106 26.136 2.598 4.602 0.237 ******** 965 c arg 106 25.799 1.745 5.826 0.526 ******** 966 o arg 106 25.024 0.770 5.739 -0.500 ******** 967 cb arg 106 27.407 2.074 3.903 0.049 ******** 968 cg arg 106 27.201 0.668 3.323 0.058 ******** 969 cd arg 106 28.271 0.377 2.300 0.111 ******** 970 ne arg 106 29.532 0.117 2.867 -0.493 ******** 971 cz arg 106 30.717 0.423 3.288 0.812 ******** 972 nh1 arg 106 31.279 1.635 3.203 -0.635 ******** 973 nh2 arg 106 31.420 -0.527 3.930 -0.635 ******** 974 h arg 106 27.174 4.492 4.751 0.248 ******** 975 he arg 106 29.486 -0.895 3.054 0.294 ******** 976 hh11 arg 106 32.231 1.788 3.566 0.362 ******** 977 hh12 arg 106 30.760 2.415 2.775 0.362 ******** 978 hh21 arg 106 32.367 -0.320 4.279 0.362 ******** 979 hh22 arg 106 31.012 -1.462 4.073 0.362 ******** 980 n his 107 26.370 2.105 6.949 -0.520 ******** 981 ca his 107 26.112 1.398 8.231 0.219 ******** 982 c his 107 24.680 1.661 8.659 0.526 ******** 983 o his 107 23.923 0.708 8.898 -0.500 ******** 984 cb his 107 27.122 1.781 9.326 0.060 ******** 985 cg his 107 26.949 0.984 10.590 0.112 ******** 986 nd1 his 107 27.278 -0.348 10.724 -0.527 ******** 987 cd2 his 107 26.458 1.382 11.787 0.122 ******** 988 ce1 his 107 26.994 -0.725 11.961 0.384 ******** 989 ne2 his 107 26.511 0.301 12.626 -0.444 ******** 990 h his 107 27.019 2.905 6.943 0.248 ******** 991 he2 his 107 26.221 0.293 13.614 0.320 ******** 992 n val 108 24.174 2.897 8.699 -0.520 ******** 993 ca val 108 22.765 3.086 9.097 0.201 ******** 994 c val 108 21.804 2.422 8.136 0.526 ******** 995 o val 108 20.718 1.898 8.475 -0.500 ******** 996 cb val 108 22.442 4.569 9.388 0.033 ******** 997 cg1 val 108 23.531 5.328 10.110 0.006 ******** 998 cg2 val 108 22.010 5.321 8.151 0.006 ******** 999 h val 108 24.760 3.708 8.455 0.248 ******** 1000 n met 109 22.129 2.379 6.854 -0.520 ******** 1001 ca met 109 21.273 1.761 5.834 0.137 ******** 1002 c met 109 21.113 0.266 6.093 0.526 ******** 1003 o met 109 20.050 -0.359 5.886 -0.500 ******** 1004 cb met 109 21.909 2.144 4.505 0.037 ******** 1005 cg met 109 20.979 2.621 3.457 0.090 ******** 1006 sd met 109 19.894 3.984 4.029 -0.025 ******** 1007 ce met 109 18.527 3.674 2.904 0.007 ******** 1008 h met 109 23.022 2.798 6.559 0.248 ******** 1009 n thr 110 22.191 -0.363 6.558 -0.520 ******** 1010 ca thr 110 22.121 -1.826 6.819 0.268 ******** 1011 c thr 110 21.151 -2.012 7.994 0.526 ******** 1012 o thr 110 20.346 -2.952 7.952 -0.500 ******** 1013 cb thr 110 23.510 -2.540 6.922 0.211 ******** 1014 og1 thr 110 23.953 -2.589 8.315 -0.550 ******** 1015 cg2 thr 110 24.612 -1.981 6.033 0.007 ******** 1016 h thr 110 23.062 0.157 6.735 0.248 ******** 1017 hg1 thr 110 24.025 -1.631 8.687 0.310 ******** 1018 n asn 111 21.248 -1.106 8.950 -0.520 ******** 1019 ca asn 111 20.368 -1.121 10.142 0.217 ******** 1020 c asn 111 18.913 -0.904 9.751 0.526 ******** 1021 o asn 111 18.005 -1.294 10.505 -0.500 ******** 1022 cb asn 111 20.877 -0.158 11.210 0.003 ******** 1023 cg asn 111 22.088 -0.707 11.942 0.675 ******** 1024 od1 asn 111 22.764 0.053 12.638 -0.470 ******** 1025 nd2 asn 111 22.392 -1.990 11.802 -0.867 ******** 1026 h asn 111 21.958 -0.365 8.864 0.248 ******** 1027 hd21 asn 111 21.805 -2.597 11.212 0.344 ******** 1028 hd22 asn 111 23.215 -2.380 12.283 0.344 ******** 1029 n leu 112 18.684 -0.286 8.606 -0.520 ******** 1030 ca leu 112 17.353 -0.012 8.074 0.204 ******** 1031 c leu 112 16.818 -1.139 7.223 0.526 ******** 1032 o leu 112 15.662 -1.110 6.757 -0.500 ******** 1033 cb leu 112 17.409 1.361 7.367 0.016 ******** 1034 cg leu 112 16.985 2.575 8.181 0.054 ******** 1035 cd1 leu 112 17.316 2.403 9.662 -0.014 ******** 1036 cd2 leu 112 17.701 3.814 7.648 -0.014 ******** 1037 h leu 112 19.497 0.022 8.053 0.248 ******** 1038 n gly 113 17.645 -2.143 6.991 -0.520 ******** 1039 ca gly 113 17.382 -3.345 6.242 0.246 ******** 1040 c gly 113 17.808 -3.292 4.774 0.526 ******** 1041 o gly 113 17.410 -4.213 4.074 -0.500 ******** 1042 h gly 113 18.589 -2.056 7.393 0.248 ******** 1043 n glu 114 18.545 -2.293 4.403 -0.520 ******** 1044 ca glu 114 19.055 -2.096 3.031 0.246 ******** 1045 c glu 114 20.568 -2.255 3.002 0.526 ******** 1046 o glu 114 21.318 -1.394 3.467 -0.500 ******** 1047 cb glu 114 18.749 -0.706 2.486 0.000 ******** 1048 cg glu 114 17.321 -0.427 2.053 -0.208 ******** 1049 cd glu 114 16.762 -1.417 1.073 0.620 ******** 1050 oe1 glu 114 17.447 -1.993 0.249 -0.706 ******** 1051 oe2 glu 114 15.536 -1.575 1.207 -0.706 ******** 1052 h glu 114 18.792 -1.589 5.113 0.248 ******** 1053 n lys 115 20.988 -3.354 2.402 -0.520 ******** 1054 ca lys 115 22.396 -3.713 2.225 0.227 ******** 1055 c lys 115 22.814 -3.172 0.849 0.526 ******** 1056 o lys 115 22.499 -3.789 -0.177 -0.500 ******** 1057 cb lys 115 22.588 -5.215 2.345 0.039 ******** 1058 cg lys 115 22.512 -5.680 3.791 0.053 ******** 1059 cd lys 115 22.410 -7.205 3.920 0.048 ******** 1060 ce lys 115 23.004 -7.667 5.244 0.218 ******** 1061 nz lys 115 24.265 -6.921 5.490 -0.272 ******** 1062 h lys 115 20.277 -4.002 2.034 0.248 ******** 1063 hz1 lys 115 24.676 -7.226 6.384 0.311 ******** 1064 hz2 lys 115 24.930 -7.108 4.726 0.311 ******** 1065 hz3 lys 115 24.065 -5.911 5.531 0.311 ******** 1066 n leu 116 23.479 -2.055 0.898 -0.520 ******** 1067 ca leu 116 23.950 -1.332 -0.301 0.204 ******** 1068 c leu 116 25.439 -1.555 -0.505 0.526 ******** 1069 o leu 116 26.210 -1.765 0.455 -0.500 ******** 1070 cb leu 116 23.631 0.143 0.022 0.016 ******** 1071 cg leu 116 22.364 0.815 -0.443 0.054 ******** 1072 cd1 leu 116 21.265 -0.159 -0.806 -0.014 ******** 1073 cd2 leu 116 21.929 1.798 0.645 -0.014 ******** 1074 h leu 116 23.688 -1.653 1.823 0.248 ******** 1075 n thr 117 25.857 -1.493 -1.765 -0.520 ******** 1076 ca thr 117 27.296 -1.646 -2.068 0.268 ******** 1077 c thr 117 27.863 -0.246 -1.906 0.526 ******** 1078 o thr 117 27.065 0.709 -1.760 -0.500 ******** 1079 cb thr 117 27.507 -2.160 -3.544 0.211 ******** 1080 og1 thr 117 27.009 -1.130 -4.423 -0.550 ******** 1081 cg2 thr 117 26.816 -3.486 -3.858 0.007 ******** 1082 h thr 117 25.181 -1.339 -2.527 0.248 ******** 1083 hg1 thr 117 27.583 -0.281 -4.319 0.310 ******** 1084 n asp 118 29.174 -0.150 -1.906 -0.520 ******** 1085 ca asp 118 29.839 1.168 -1.812 0.246 ******** 1086 c asp 118 29.437 2.041 -3.014 0.526 ******** 1087 o asp 118 29.249 3.263 -2.842 -0.500 ******** 1088 cb asp 118 31.348 1.000 -1.697 -0.208 ******** 1089 cg asp 118 32.107 2.291 -1.516 0.620 ******** 1090 od1 asp 118 31.940 2.877 -0.421 -0.706 ******** 1091 od2 asp 118 32.863 2.737 -2.402 -0.706 ******** 1092 h asp 118 29.746 -1.004 -1.972 0.248 ******** 1093 n glu 119 29.352 1.460 -4.189 -0.520 ******** 1094 ca glu 119 28.982 2.220 -5.391 0.246 ******** 1095 c glu 119 27.573 2.800 -5.229 0.526 ******** 1096 o glu 119 27.378 3.966 -5.625 -0.500 ******** 1097 cb glu 119 29.080 1.382 -6.653 0.000 ******** 1098 cg glu 119 28.234 1.799 -7.850 -0.208 ******** 1099 cd glu 119 28.533 1.058 -9.119 0.620 ******** 1100 oe1 glu 119 29.696 1.312 -9.507 -0.706 ******** 1101 oe2 glu 119 27.759 0.316 -9.692 -0.706 ******** 1102 h glu 119 29.549 0.452 -4.269 0.248 ******** 1103 n glu 120 26.664 2.022 -4.691 -0.520 ******** 1104 ca glu 120 25.278 2.502 -4.482 0.246 ******** 1105 c glu 120 25.279 3.634 -3.464 0.526 ******** 1106 o glu 120 24.531 4.617 -3.684 -0.500 ******** 1107 cb glu 120 24.275 1.438 -4.102 0.000 ******** 1108 cg glu 120 24.131 0.193 -4.933 -0.208 ******** 1109 cd glu 120 23.297 -0.974 -4.607 0.620 ******** 1110 oe1 glu 120 23.591 -1.576 -3.547 -0.706 ******** 1111 oe2 glu 120 22.385 -1.363 -5.331 -0.706 ******** 1112 h glu 120 26.917 1.064 -4.410 0.248 ******** 1113 n val 121 26.048 3.563 -2.404 -0.520 ******** 1114 ca val 121 26.113 4.619 -1.379 0.201 ******** 1115 c val 121 26.760 5.882 -1.951 0.526 ******** 1116 o val 121 26.317 7.023 -1.682 -0.500 ******** 1117 cb val 121 26.812 4.159 -0.092 0.033 ******** 1118 cg1 val 121 27.103 5.328 0.854 0.006 ******** 1119 cg2 val 121 26.052 3.073 0.657 0.006 ******** 1120 h val 121 26.636 2.726 -2.282 0.248 ******** 1121 n asp 122 27.794 5.712 -2.748 -0.520 ******** 1122 ca asp 122 28.518 6.833 -3.372 0.246 ******** 1123 c asp 122 27.550 7.623 -4.263 0.526 ******** 1124 o asp 122 27.649 8.855 -4.258 -0.500 ******** 1125 cb asp 122 29.775 6.375 -4.104 -0.208 ******** 1126 cg asp 122 30.974 6.132 -3.223 0.620 ******** 1127 od1 asp 122 31.122 6.680 -2.118 -0.706 ******** 1128 od2 asp 122 31.830 5.341 -3.686 -0.706 ******** 1129 h asp 122 28.111 4.752 -2.944 0.248 ******** 1130 n glu 123 26.676 6.947 -4.958 -0.520 ******** 1131 ca glu 123 25.689 7.582 -5.856 0.246 ******** 1132 c glu 123 24.688 8.388 -5.035 0.526 ******** 1133 o glu 123 24.236 9.460 -5.458 -0.500 ******** 1134 cb glu 123 24.930 6.530 -6.620 0.000 ******** 1135 cg glu 123 24.268 6.843 -7.949 -0.208 ******** 1136 cd glu 123 23.512 5.685 -8.539 0.620 ******** 1137 oe1 glu 123 24.068 4.589 -8.248 -0.706 ******** 1138 oe2 glu 123 22.490 5.801 -9.201 -0.706 ******** 1139 h glu 123 26.674 5.920 -4.876 0.248 ******** 1140 n met 124 24.335 7.867 -3.883 -0.520 ******** 1141 ca met 124 23.383 8.529 -2.972 0.137 ******** 1142 c met 124 24.019 9.826 -2.459 0.526 ******** 1143 o met 124 23.299 10.839 -2.377 -0.500 ******** 1144 cb met 124 22.938 7.658 -1.804 0.037 ******** 1145 cg met 124 22.070 6.484 -2.155 0.090 ******** 1146 sd met 124 21.539 5.654 -0.595 -0.025 ******** 1147 ce met 124 21.621 7.041 0.533 0.007 ******** 1148 h met 124 24.738 6.961 -3.605 0.248 ******** 1149 n ile 125 25.282 9.782 -2.101 -0.520 ******** 1150 ca ile 125 26.016 10.923 -1.558 0.199 ******** 1151 c ile 125 26.114 12.003 -2.648 0.526 ******** 1152 o ile 125 25.806 13.161 -2.399 -0.500 ******** 1153 cb ile 125 27.428 10.567 -1.003 0.030 ******** 1154 cg1 ile 125 27.331 9.576 0.187 0.017 ******** 1155 cg2 ile 125 28.300 11.783 -0.560 0.001 ******** 1156 cd1 ile 125 26.725 10.085 1.496 -0.001 ******** 1157 h ile 125 25.785 8.890 -2.209 0.248 ******** 1158 n arg 126 26.563 11.550 -3.808 -0.520 ******** 1159 ca arg 126 26.755 12.441 -4.958 0.237 ******** 1160 c arg 126 25.526 13.269 -5.256 0.526 ******** 1161 o arg 126 25.674 14.473 -5.500 -0.500 ******** 1162 cb arg 126 27.177 11.672 -6.225 0.049 ******** 1163 cg arg 126 28.661 11.326 -6.167 0.058 ******** 1164 cd arg 126 29.237 11.012 -7.504 0.111 ******** 1165 ne arg 126 28.865 9.668 -7.957 -0.493 ******** 1166 cz arg 126 27.901 9.520 -8.860 0.812 ******** 1167 nh1 arg 126 27.295 10.614 -9.306 -0.635 ******** 1168 nh2 arg 126 27.577 8.328 -9.338 -0.635 ******** 1169 h arg 126 26.783 10.548 -3.906 0.248 ******** 1170 he arg 126 29.349 8.842 -7.577 0.294 ******** 1171 hh11 arg 126 26.543 10.537 -10.006 0.362 ******** 1172 hh12 arg 126 27.576 11.539 -8.952 0.362 ******** 1173 hh21 arg 126 26.826 8.240 -10.037 0.362 ******** 1174 hh22 arg 126 28.076 7.489 -9.010 0.362 ******** 1175 n glu 127 24.390 12.629 -5.224 -0.520 ******** 1176 ca glu 127 23.122 13.312 -5.518 0.246 ******** 1177 c glu 127 22.833 14.487 -4.602 0.526 ******** 1178 o glu 127 22.190 15.478 -5.013 -0.500 ******** 1179 cb glu 127 22.013 12.274 -5.386 0.000 ******** 1180 cg glu 127 20.822 12.359 -6.327 -0.208 ******** 1181 cd glu 127 20.027 11.088 -6.386 0.620 ******** 1182 oe1 glu 127 20.744 10.133 -6.727 -0.706 ******** 1183 oe2 glu 127 18.846 11.002 -6.125 -0.706 ******** 1184 h glu 127 24.381 11.626 -4.988 0.248 ******** 1185 n ala 128 23.292 14.421 -3.362 -0.520 ******** 1186 ca ala 128 23.050 15.486 -2.379 0.215 ******** 1187 c ala 128 24.225 16.373 -2.083 0.526 ******** 1188 o ala 128 24.025 17.409 -1.411 -0.500 ******** 1189 cb ala 128 22.580 14.790 -1.093 0.031 ******** 1190 h ala 128 23.837 13.595 -3.077 0.248 ******** 1191 n asp 129 25.404 16.021 -2.541 -0.520 ******** 1192 ca asp 129 26.669 16.705 -2.327 0.246 ******** 1193 c asp 129 26.828 17.969 -3.176 0.526 ******** 1194 o asp 129 27.341 17.834 -4.298 -0.500 ******** 1195 cb asp 129 27.812 15.714 -2.601 -0.208 ******** 1196 cg asp 129 29.132 16.286 -2.148 0.620 ******** 1197 od1 asp 129 29.127 17.280 -1.406 -0.706 ******** 1198 od2 asp 129 30.167 15.723 -2.566 -0.706 ******** 1199 h asp 129 25.436 15.166 -3.115 0.248 ******** 1200 n ile 130 26.440 19.103 -2.626 -0.520 ******** 1201 ca ile 130 26.497 20.404 -3.305 0.199 ******** 1202 c ile 130 27.853 21.092 -3.333 0.526 ******** 1203 o ile 130 28.127 21.801 -4.316 -0.500 ******** 1204 cb ile 130 25.450 21.406 -2.695 0.030 ******** 1205 cg1 ile 130 24.014 20.836 -2.738 0.017 ******** 1206 cg2 ile 130 25.497 22.795 -3.397 0.001 ******** 1207 cd1 ile 130 23.101 21.543 -1.695 -0.001 ******** 1208 h ile 130 26.075 19.075 -1.663 0.248 ******** 1209 n asp 131 28.645 20.910 -2.302 -0.520 ******** 1210 ca asp 131 29.977 21.525 -2.190 0.246 ******** 1211 c asp 131 31.067 20.539 -2.618 0.526 ******** 1212 o asp 131 32.271 20.784 -2.429 -0.500 ******** 1213 cb asp 131 30.180 22.103 -0.789 -0.208 ******** 1214 cg asp 131 30.282 21.040 0.281 0.620 ******** 1215 od1 asp 131 30.424 19.858 -0.114 -0.706 ******** 1216 od2 asp 131 30.250 21.330 1.488 -0.706 ******** 1217 h asp 131 28.318 20.307 -1.534 0.248 ******** 1218 n gly 132 30.638 19.438 -3.191 -0.520 ******** 1219 ca gly 132 31.471 18.349 -3.693 0.246 ******** 1220 c gly 132 32.682 18.039 -2.837 0.526 ******** 1221 o gly 132 33.821 18.092 -3.345 -0.500 ******** 1222 h gly 132 29.619 19.333 -3.296 0.248 ******** 1223 n asp 133 32.462 17.709 -1.575 -0.520 ******** 1224 ca asp 133 33.548 17.362 -0.645 0.246 ******** 1225 c asp 133 33.453 15.859 -0.353 0.526 ******** 1226 o asp 133 34.275 15.315 0.376 -0.500 ******** 1227 cb asp 133 33.597 18.222 0.605 -0.208 ******** 1228 cg asp 133 32.466 17.941 1.590 0.620 ******** 1229 od1 asp 133 31.410 17.478 1.113 -0.706 ******** 1230 od2 asp 133 32.636 18.199 2.795 -0.706 ******** 1231 h asp 133 31.492 17.694 -1.230 0.248 ******** 1232 n gly 134 32.473 15.226 -0.951 -0.520 ******** 1233 ca gly 134 32.203 13.799 -0.846 0.246 ******** 1234 c gly 134 31.418 13.385 0.396 0.526 ******** 1235 o gly 134 31.260 12.176 0.617 -0.500 ******** 1236 h gly 134 31.842 15.784 -1.544 0.248 ******** 1237 n gln 135 30.955 14.351 1.155 -0.520 ******** 1238 ca gln 135 30.185 14.092 2.384 0.210 ******** 1239 c gln 135 28.912 14.918 2.382 0.526 ******** 1240 o gln 135 28.816 15.812 1.536 -0.500 ******** 1241 cb gln 135 30.980 14.519 3.624 0.053 ******** 1242 cg gln 135 32.233 13.695 3.786 -0.043 ******** 1243 cd gln 135 33.166 14.341 4.781 0.675 ******** 1244 oe1 gln 135 33.369 15.549 4.744 -0.470 ******** 1245 ne2 gln 135 33.703 13.493 5.652 -0.867 ******** 1246 h gln 135 31.137 15.327 0.881 0.248 ******** 1247 he21 gln 135 33.472 12.490 5.604 0.344 ******** 1248 he22 gln 135 34.351 13.838 6.375 0.344 ******** 1249 n val 136 27.995 14.620 3.290 -0.520 ******** 1250 ca val 136 26.768 15.445 3.308 0.201 ******** 1251 c val 136 26.772 16.226 4.622 0.526 ******** 1252 o val 136 26.897 15.634 5.704 -0.500 ******** 1253 cb val 136 25.479 14.693 2.989 0.033 ******** 1254 cg1 val 136 25.705 13.495 2.076 0.006 ******** 1255 cg2 val 136 24.669 14.349 4.216 0.006 ******** 1256 h val 136 28.131 13.846 3.956 0.248 ******** 1257 n asn 137 26.663 17.529 4.443 -0.520 ******** 1258 ca asn 137 26.632 18.420 5.637 0.217 ******** 1259 c asn 137 25.155 18.560 5.973 0.526 ******** 1260 o asn 137 24.331 18.016 5.227 -0.500 ******** 1261 cb asn 137 27.409 19.699 5.411 0.003 ******** 1262 cg asn 137 26.779 20.659 4.433 0.675 ******** 1263 od1 asn 137 27.400 21.702 4.129 -0.470 ******** 1264 nd2 asn 137 25.584 20.378 3.952 -0.867 ******** 1265 h asn 137 26.600 17.924 3.494 0.248 ******** 1266 hd21 asn 137 25.109 19.507 4.230 0.344 ******** 1267 hd22 asn 137 25.126 21.029 3.299 0.344 ******** 1268 n tyr 138 24.850 19.270 7.048 -0.520 ******** 1269 ca tyr 138 23.454 19.448 7.469 0.245 ******** 1270 c tyr 138 22.606 20.150 6.436 0.526 ******** 1271 o tyr 138 21.456 19.754 6.155 -0.500 ******** 1272 cb tyr 138 23.390 20.117 8.873 0.022 ******** 1273 cg tyr 138 21.944 20.343 9.283 -0.001 ******** 1274 cd1 tyr 138 21.108 19.250 9.542 -0.035 ******** 1275 cd2 tyr 138 21.414 21.628 9.398 -0.035 ******** 1276 ce1 tyr 138 19.776 19.426 9.906 0.100 ******** 1277 ce2 tyr 138 20.077 21.809 9.751 0.100 ******** 1278 cz tyr 138 19.268 20.721 10.010 -0.121 ******** 1279 oh tyr 138 17.971 20.946 10.369 -0.368 ******** 1280 h tyr 138 25.604 19.705 7.598 0.248 ******** 1281 hh tyr 138 17.804 21.960 10.438 0.339 ******** 1282 n glu 139 23.178 21.224 5.879 -0.520 ******** 1283 ca glu 139 22.463 21.984 4.853 0.246 ******** 1284 c glu 139 22.033 21.063 3.718 0.526 ******** 1285 o glu 139 20.863 21.061 3.315 -0.500 ******** 1286 cb glu 139 23.281 23.145 4.276 0.000 ******** 1287 cg glu 139 22.625 23.737 3.029 -0.208 ******** 1288 cd glu 139 23.085 25.080 2.549 0.620 ******** 1289 oe1 glu 139 24.243 25.347 2.914 -0.706 ******** 1290 oe2 glu 139 22.347 25.771 1.862 -0.706 ******** 1291 h glu 139 24.121 21.516 6.172 0.248 ******** 1292 n glu 140 22.977 20.280 3.211 -0.520 ******** 1293 ca glu 140 22.708 19.329 2.111 0.246 ******** 1294 c glu 140 21.702 18.264 2.524 0.526 ******** 1295 o glu 140 20.886 17.783 1.722 -0.500 ******** 1296 cb glu 140 24.006 18.672 1.650 0.000 ******** 1297 cg glu 140 25.053 19.500 0.918 -0.208 ******** 1298 cd glu 140 26.457 19.013 0.996 0.620 ******** 1299 oe1 glu 140 26.825 18.170 1.799 -0.706 ******** 1300 oe2 glu 140 27.259 19.519 0.179 -0.706 ******** 1301 h glu 140 23.930 20.337 3.597 0.248 ******** 1302 n phe 141 21.754 17.901 3.800 -0.520 ******** 1303 ca phe 141 20.845 16.890 4.380 0.214 ******** 1304 c phe 141 19.413 17.413 4.405 0.526 ******** 1305 o phe 141 18.481 16.674 4.057 -0.500 ******** 1306 cb phe 141 21.309 16.408 5.752 0.038 ******** 1307 cg phe 141 20.487 15.368 6.444 0.011 ******** 1308 cd1 phe 141 20.674 14.013 6.172 -0.011 ******** 1309 cd2 phe 141 19.532 15.738 7.399 -0.011 ******** 1310 ce1 phe 141 19.910 13.040 6.824 0.004 ******** 1311 ce2 phe 141 18.776 14.786 8.061 0.004 ******** 1312 cz phe 141 18.944 13.427 7.770 -0.003 ******** 1313 h phe 141 22.456 18.342 4.411 0.248 ******** 1314 n val 142 19.253 18.663 4.828 -0.520 ******** 1315 ca val 142 17.874 19.223 4.871 0.201 ******** 1316 c val 142 17.330 19.322 3.447 0.526 ******** 1317 o val 142 16.149 19.034 3.166 -0.500 ******** 1318 cb val 142 17.844 20.506 5.707 0.033 ******** 1319 cg1 val 142 18.725 20.418 6.951 0.006 ******** 1320 cg2 val 142 18.157 21.770 4.928 0.006 ******** 1321 h val 142 20.062 19.230 5.119 0.248 ******** 1322 n gln 143 18.207 19.695 2.529 -0.520 ******** 1323 ca gln 143 17.788 19.809 1.115 0.210 ******** 1324 c gln 143 17.223 18.466 0.642 0.526 ******** 1325 o gln 143 16.179 18.449 -0.027 -0.500 ******** 1326 cb gln 143 18.886 20.301 0.179 0.053 ******** 1327 cg gln 143 19.513 21.602 0.640 -0.043 ******** 1328 cd gln 143 19.498 22.650 -0.448 0.675 ******** 1329 oe1 gln 143 18.632 22.666 -1.319 -0.470 ******** 1330 ne2 gln 143 20.479 23.551 -0.371 -0.867 ******** 1331 h gln 143 19.179 19.905 2.798 0.248 ******** 1332 he21 gln 143 21.178 23.488 0.382 0.344 ******** 1333 he22 gln 143 20.537 24.310 -1.065 0.344 ******** 1334 n met 144 17.914 17.395 0.988 -0.520 ******** 1335 ca met 144 17.507 16.036 0.595 0.137 ******** 1336 c met 144 16.268 15.586 1.366 0.526 ******** 1337 o met 144 15.403 14.875 0.826 -0.500 ******** 1338 cb met 144 18.697 15.101 0.717 0.037 ******** 1339 cg met 144 18.692 13.996 -0.294 0.090 ******** 1340 sd met 144 18.478 14.621 -1.996 -0.025 ******** 1341 ce met 144 19.621 16.005 -2.023 0.007 ******** 1342 h met 144 18.767 17.515 1.552 0.248 ******** 1343 n met 145 16.188 16.019 2.608 -0.520 ******** 1344 ca met 145 15.081 15.705 3.519 0.137 ******** 1345 c met 145 13.765 16.338 3.076 0.526 ******** 1346 o met 145 12.816 15.644 2.680 -0.500 ******** 1347 cb met 145 15.452 16.115 4.943 0.037 ******** 1348 cg met 145 15.940 14.930 5.739 0.090 ******** 1349 sd met 145 15.881 13.459 4.657 -0.025 ******** 1350 ce met 145 17.490 12.736 4.995 0.007 ******** 1351 h met 145 16.950 16.615 2.962 0.248 ******** 1352 n thr 146 13.727 17.651 3.166 -0.520 ******** 1353 ca thr 146 12.558 18.451 2.797 0.268 ******** 1354 c thr 146 12.199 18.268 1.329 0.526 ******** 1355 o thr 146 11.073 17.854 1.003 -0.500 ******** 1356 cb thr 146 12.781 19.972 3.163 0.211 ******** 1357 og1 thr 146 13.796 20.484 2.242 -0.550 ******** 1358 cg2 thr 146 13.179 20.186 4.629 0.007 ******** 1359 h thr 146 14.563 18.141 3.514 0.248 ******** 1360 hg1 thr 146 14.374 21.187 2.724 0.310 ******** 1361 n alac 147 13.153 18.574 0.465 -0.520 ******** 1362 ca alac 147 12.996 18.460 -0.991 0.209 ******** 1363 c alac 147 13.200 17.008 -1.431 0.444 ******** 1364 o alac 147 12.216 16.231 -1.630 -0.706 ******** 1365 cb alac 147 13.966 19.389 -1.705 0.031 ******** 1366 oxt alac 147 14.380 16.571 -1.601 -0.706 ******** 1367 h alac 147 14.054 18.910 0.833 0.248 ******** Center of Geometry of this list of Atoms(x,y,z) 13.823 26.011 12.537 Total Charge of this list of Atoms -24.000 Main > Main > ! main chain atoms Main > Main > edit mol1 radius atnam N 1.54 end Edit: 144 radius modifications were done Main > edit mol1 radius atnam HN 1.20 end Edit: 0 radius modifications were done Main > edit mol1 radius atnam H 1.20 end Edit: 141 radius modifications were done Main > edit mol1 radius atnam CA 2.00 end Edit: 144 radius modifications were done Main > edit mol1 radius atnam C 1.74 end Edit: 144 radius modifications were done Main > edit mol1 radius atnam O 1.40 end Edit: 144 radius modifications were done Main > Main > ! N-terminal amino group Main > Main > edit mol1 radius atnam HN1 1.20 end Edit: 0 radius modifications were done Main > edit mol1 radius atnam HN2 1.20 end Edit: 0 radius modifications were done Main > edit mol1 radius atnam HN3 1.20 end Edit: 0 radius modifications were done Main > Main > ! standard aliphatic side chain Main > Main > edit mol1 radius atnam CB 2.00 end Edit: 132 radius modifications were done Main > edit mol1 radius atnam CG 2.00 end Edit: 91 radius modifications were done Main > edit mol1 radius atnam CD 2.00 end Edit: 41 radius modifications were done Main > edit mol1 radius atnam CE 2.00 end Edit: 16 radius modifications were done Main > Main > ! C-terminal residue Main > Main > edit mol1 radius resid LYSC atnam NZ 1.54 end Edit: 0 radius modifications were done Main > edit mol1 radius resid LYSC atnam HZ1 1.20 end Edit: 0 radius modifications were done Main > edit mol1 radius resid LYSC atnam HZ2 1.20 end Edit: 0 radius modifications were done Main > edit mol1 radius resid LYSC atnam HZ3 1.20 end Edit: 0 radius modifications were done Main > edit mol1 radius resid LYSC atnam OT1 1.40 end Edit: 0 radius modifications were done Main > edit mol1 radius resid LYSC atnam OT2 1.40 end Edit: 0 radius modifications were done Main > edit mol1 radius resid LYSC atnam O 1.40 end Edit: 0 radius modifications were done Main > edit mol1 radius resid LYSC atnam OT 1.40 end Edit: 0 radius modifications were done Main > edit mol1 radius resid LYSC atnam OXT 1.40 end Edit: 0 radius modifications were done Main > Main > ! residue side chains: C D E F H I K L M N Q R S T V W Y Main > ! (A G P are handled by standard radii definitions) Main > Main > edit mol1 radius resid ARG atnam NE 1.54 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ARG atnam HE 1.20 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ARG atnam CZ 1.74 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ARG atnam NH1 1.54 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ARG atnam HH11 1.20 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ARG atnam HH12 1.20 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ARG atnam NH2 1.54 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ARG atnam HH21 1.20 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ARG atnam HH22 1.20 end Edit: 6 radius modifications were done Main > Main > edit mol1 radius resid ASN atnam CG 1.74 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ASN atnam OD1 1.40 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ASN atnam ND2 1.54 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ASN atnam HD21 1.20 end Edit: 6 radius modifications were done Main > edit mol1 radius resid ASN atnam HD22 1.20 end Edit: 6 radius modifications were done Main > Main > edit mol1 radius resid ASP atnam CG 1.74 end Edit: 16 radius modifications were done Main > edit mol1 radius resid ASP atnam OD1 1.40 end Edit: 16 radius modifications were done Main > edit mol1 radius resid ASP atnam OD2 1.40 end Edit: 16 radius modifications were done Main > Main > edit mol1 radius resid CYS atnam SG 1.80 end Edit: 0 radius modifications were done Main > edit mol1 radius resid CYS atnam HG 1.20 end Edit: 0 radius modifications were done Main > Main > edit mol1 radius resid CYX atnam SG 1.80 end Edit: 0 radius modifications were done Main > Main > edit mol1 radius resid GLN atnam CD 1.74 end Edit: 5 radius modifications were done Main > edit mol1 radius resid GLN atnam OE1 1.40 end Edit: 5 radius modifications were done Main > edit mol1 radius resid GLN atnam NE2 1.54 end Edit: 5 radius modifications were done Main > edit mol1 radius resid GLN atnam HE21 1.20 end Edit: 5 radius modifications were done Main > edit mol1 radius resid GLN atnam HE22 1.20 end Edit: 5 radius modifications were done Main > Main > edit mol1 radius resid GLU atnam CD 1.74 end Edit: 21 radius modifications were done Main > edit mol1 radius resid GLU atnam OE1 1.40 end Edit: 21 radius modifications were done Main > edit mol1 radius resid GLU atnam OE2 1.40 end Edit: 21 radius modifications were done Main > Main > edit mol1 radius resid HIS atnam CG 1.74 end Edit: 1 radius modifications were done Main > edit mol1 radius resid HIS atnam CD2 1.86 end Edit: 1 radius modifications were done Main > edit mol1 radius resid HIS atnam ND1 1.54 end Edit: 1 radius modifications were done Main > edit mol1 radius resid HIS atnam CE1 1.86 end Edit: 1 radius modifications were done Main > edit mol1 radius resid HIS atnam NE2 1.54 end Edit: 1 radius modifications were done Main > edit mol1 radius resid HIS atnam HE2 1.20 end Edit: 1 radius modifications were done Main > Main > edit mol1 radius resid HID atnam CG 1.74 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HID atnam CD2 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HID atnam ND1 1.54 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HID atnam HD1 1.20 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HID atnam CE1 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HID atnam NE2 1.54 end Edit: 0 radius modifications were done Main > Main > edit mol1 radius resid HIP atnam CG 1.74 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HIP atnam CD2 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HIP atnam ND1 1.54 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HIP atnam HD1 1.20 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HIP atnam CE1 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HIP atnam NE2 1.54 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HIP atnam HE2 1.20 end Edit: 0 radius modifications were done Main > Main > edit mol1 radius resid HISL atnam CG 1.74 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISL atnam CD2 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISL atnam ND1 1.54 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISL atnam CE1 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISL atnam NE2 1.54 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISL atnam CU 1.40 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISL atnam ZN 1.40 end Edit: 0 radius modifications were done Main > Main > edit mol1 radius resid HISR atnam CG 1.74 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISR atnam CD2 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISR atnam ND1 1.54 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISR atnam CE1 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISR atnam NE2 1.54 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISR atnam HE2 1.20 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISR atnam CU 1.40 end Edit: 0 radius modifications were done Main > edit mol1 radius resid HISR atnam ZN 1.40 end Edit: 0 radius modifications were done Main > Main > edit mol1 radius resid ILE atnam CG1 2.00 end Edit: 8 radius modifications were done Main > edit mol1 radius resid ILE atnam CG2 2.00 end Edit: 8 radius modifications were done Main > edit mol1 radius resid ILE atnam CD1 2.00 end Edit: 8 radius modifications were done Main > edit mol1 radius resid ILE atnam CD 2.00 end Edit: 0 radius modifications were done Main > Main > edit mol1 radius resid LEU atnam CD1 2.00 end Edit: 8 radius modifications were done Main > edit mol1 radius resid LEU atnam CD2 2.00 end Edit: 8 radius modifications were done Main > Main > edit mol1 radius resid LYS atnam NZ 1.54 end Edit: 7 radius modifications were done Main > edit mol1 radius resid LYS atnam HZ1 1.20 end Edit: 7 radius modifications were done Main > edit mol1 radius resid LYS atnam HZ2 1.20 end Edit: 7 radius modifications were done Main > edit mol1 radius resid LYS atnam HZ3 1.20 end Edit: 7 radius modifications were done Main > Main > edit mol1 radius resid MET atnam SD 1.80 end Edit: 9 radius modifications were done Main > edit mol1 radius resid METN atnam SD 1.80 end Edit: 0 radius modifications were done Main > Main > edit mol1 radius resid PHE atnam CG 1.74 end Edit: 8 radius modifications were done Main > edit mol1 radius resid PHE atnam CD1 1.86 end Edit: 8 radius modifications were done Main > edit mol1 radius resid PHE atnam CD2 1.86 end Edit: 8 radius modifications were done Main > edit mol1 radius resid PHE atnam CE1 1.86 end Edit: 8 radius modifications were done Main > edit mol1 radius resid PHE atnam CE2 1.86 end Edit: 8 radius modifications were done Main > edit mol1 radius resid PHE atnam CZ 1.86 end Edit: 8 radius modifications were done Main > Main > edit mol1 radius resid SER atnam OG 1.40 end Edit: 4 radius modifications were done Main > edit mol1 radius resid SER atnam HG 1.20 end Edit: 4 radius modifications were done Main > Main > edit mol1 radius resid THR atnam OG1 1.40 end Edit: 12 radius modifications were done Main > edit mol1 radius resid THR atnam HG1 1.20 end Edit: 12 radius modifications were done Main > edit mol1 radius resid THR atnam CG2 2.00 end Edit: 12 radius modifications were done Main > Main > edit mol1 radius resid TRP atnam CG 1.74 end Edit: 0 radius modifications were done Main > edit mol1 radius resid TRP atnam CD1 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid TRP atnam NE1 1.54 end Edit: 0 radius modifications were done Main > edit mol1 radius resid TRP atnam HE1 1.20 end Edit: 0 radius modifications were done Main > edit mol1 radius resid TRP atnam CD2 1.74 end Edit: 0 radius modifications were done Main > edit mol1 radius resid TRP atnam CE2 1.74 end Edit: 0 radius modifications were done Main > edit mol1 radius resid TRP atnam CZ2 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid TRP atnam CH2 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid TRP atnam CE3 1.86 end Edit: 0 radius modifications were done Main > edit mol1 radius resid TRP atnam CZ3 1.86 end Edit: 0 radius modifications were done Main > Main > edit mol1 radius resid TYR atnam CG 1.74 end Edit: 2 radius modifications were done Main > edit mol1 radius resid TYR atnam CD1 1.86 end Edit: 2 radius modifications were done Main > edit mol1 radius resid TYR atnam CD2 1.86 end Edit: 2 radius modifications were done Main > edit mol1 radius resid TYR atnam CE1 1.86 end Edit: 2 radius modifications were done Main > edit mol1 radius resid TYR atnam CE2 1.86 end Edit: 2 radius modifications were done Main > edit mol1 radius resid TYR atnam CZ 1.74 end Edit: 2 radius modifications were done Main > edit mol1 radius resid TYR atnam OH 1.40 end Edit: 2 radius modifications were done Main > edit mol1 radius resid TYR atnam HH 1.20 end Edit: 2 radius modifications were done Main > Main > edit mol1 radius resid VAL atnam CG1 2.00 end Edit: 7 radius modifications were done Main > edit mol1 radius resid VAL atnam CG2 2.00 end Edit: 7 radius modifications were done Main > Main > Main > print mpar mol1 srad 1.4 end PRINT MODULE PRINTING MOLECULAR PARAMETER INFORMATION Molecule Coordinates of Center(x,y,z) Charge Radius 1 13.823 26.011 12.537 -24.000 0.000 Main > Main > print geom mol1 srad 1.4 end PRINT MODULE PRINTING GEOMETRICAL QUANTITIES FOR ATOMS GEOMETRY ANALYSIS OF ATOM LIST Center of geometry of atoms at (x,y,z) : 13.823, 26.011, 12.537 Max distance of any atom coord from center of geom: 36.72287 Xmin, Xmax, Xmax-Xmin : -13.575, 37.534, 51.109 Ymin, Ymax, Ymax-Ymin : -11.067, 56.325, 67.392 Zmin, Zmax, Zmax-Zmin : -12.637, 35.297, 47.934 Maximum number of grid points available (per edge): 128 Grid unit spacing, Grid unit volume(x1000) : 0.543, 160.531 Grid origin (of Octant) : -20.960, -8.772, -22.246 Substrate exclusion radius (srad #.#): 1.400 Volume of molecule based on excluded volume : 30270.5 Effective Radius based on excluded volume : 19.334 DOING RADIAL ANALYSIS OF ATOM LIST Distance between radial steps (rdel #.#): 1.000 Number of cosine theta intervals (ncos #.#): 50 Number of phi intervals (nphi #.#): 100 Minimum radius found : 0.000 Maximum radius found : 39.000 Average radius : 14.177 +/- 10.143 number of holes encounter stepping in r coord : 2466. Main > Main > elec calc mol1 Elec > dime 128 128 128 Elec > center Elec > grid 1.0 Elec > ions 075. Elec > bcfl 1 Elec > dhrad 30.0 Elec > maxi 400 Elec > conv 1e-8 Elec > smooth Elec > ! dradfact 1.0 Elec > ! eradadd 1.5 Elec > end ELECTROSTATIC MODULE GRID CONSTANTS Grid dimensioned to (same dime) : user values Grid dimensions (dime # # #) :128,128,128 Grid located by (gcen,gcor,cent,same orig,gori) : centering on atoms Grid origin : -50.677 A -38.489 A -51.963 A Grid spacing set to (same dime) : user values Grid spacing (grid #.#) : 1.000 A Do analytic potential calculation (no/analyt) : F DIELECTRIC MAP DEFINITIONS Use probe-accessible surface definition (newmap): F Utilize dielectric boundary smoothing (no/smooth) : T BOUNDARY CONDITION CONSTANTS Boundary condition flag (bcfl #) : 1 - protein as a single DH sphere Effective Debye-Huckel radius (dhrad #.#) : 30.000 A Effective charge : -24.000 A ENVIRONMENTAL CONSTANTS Interior dielectric constant (pdie #.#) : 2.000 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 Solvent dielectric constant (sdie #.#) : 78.000 Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3 Temperature (temp #.#) : 300.000 K Ionic strength (ions #.#) : 75.000 mM Debye-Huckel parameter : 0.090 1/A ATOM SELECTION Number of atoms selected (mol#...) : 1367 X-coordinate of the center of geometry : 13.823 A Y-coordinate of the center of geometry : 26.011 A Z-coordinate of the center of geometry : 12.537 A Net charge of the selected atoms : -24.000 e Effective radius of the selected atoms : 30.000 A ITERATION VALUES Maximum iterations (maxi #) : 400 Convergence criteria (conv #.#) :0.1000E-07 Linear equation solver flag (solv #) : 1 - incomplete Cholesky preconditioned conjugate gradient PERFORMING SETUP AND CALCULATION ITERATION SUMMARY Iterations required : 122 Norm of the constant vector :0.3784E+03 Norm of the residual vector :0.3623E-05 Convergence achieved :0.9574E-08 Main > Main > write phi file "cam.grd" ascii end WRITE MODULE Write type (grid,coord) : grid Grid type (phi,epsc,epsi,epsj,epsk,exgrid) : phi Output file name (file) :cam.grd Points written at intervals of (intv #) : 1 Output file format (binary,ascii) : ascii Main > Main > quit UHBD termination date/time : 20-Nov-1997 13:49:07 CST total CPU seconds : 1791.271 total usr/sys CPU seconds : 1784.882/ 6.389