# Name: MOL_ID: 1; # Creating user name: shafinaz # Creation time: Mon Mar 27 16:08:09 2006 # Modifying user name: shafinaz # Modification time: Mon Mar 27 16:08:09 2006 @MOLECULE MOL_ID: 1; 241 246 17 8 9 PROTEIN DICT_CHARGES @DICT PROTEIN Amber95Protein @ATOM 1 C1 -0.1763 27.6087 38.8022 C.3 14 STR1 -0.0179 2 C2 0.6065 26.3278 39.1186 C.3 14 STR1 -0.0530 3 C3 2.0477 26.3717 38.6120 C.2 14 STR1 0.4920 4 O1 2.6637 25.3241 38.4281 O.2 14 STR1 -0.5431 5 C4 2.8114 27.6866 38.7577 C.3 14 STR1 -0.0783 6 C5 1.9180 28.8904 38.4076 C.3 14 STR1 0.0332 7 C6 2.7070 30.2006 38.5578 C.3 14 STR1 -0.0778 8 C7 1.8838 31.3577 37.9887 C.3 14 STR1 -0.0208 9 C8 0.5391 31.4828 38.7276 C.3 14 STR1 0.0009 10 C9 -0.2561 30.1471 38.6742 C.3 14 STR1 0.0245 11 C10 0.5668 28.9190 39.1861 C.3 14 STR1 0.0947 12 C11 -1.6189 30.3358 39.3861 C.3 14 STR1 -0.0347 13 C12 -2.4369 31.5179 38.8424 C.3 14 STR1 -0.0275 14 C13 -1.6556 32.8575 38.8562 C.3 14 STR1 0.0526 15 C14 -0.3464 32.5712 38.0842 C.3 14 STR1 0.0081 16 C15 0.2673 33.9481 37.8673 C.3 14 STR1 -0.0869 17 C16 -0.9559 34.8046 37.5483 C.3 14 STR1 -0.1024 18 C17 -2.2089 34.0018 37.9568 C.3 14 STR1 0.0957 19 O2 -3.1095 34.9780 38.4823 O.3 14 STR1 -0.4484 20 C18 -1.4744 33.3564 40.3123 C.3 14 STR1 -0.1108 21 C19 0.7558 28.9774 40.7260 C.3 14 STR1 -0.2406 22 H1 -0.3874 27.6170 37.7313 H 14 STR1 -0.0064 23 H2 -1.1295 27.5453 39.3254 H 14 STR1 0.0167 24 H3 0.0958 25.4863 38.6571 H 14 STR1 0.0277 25 H4 0.6041 26.1613 40.1932 H 14 STR1 0.0474 26 H5 3.6681 27.6705 38.0823 H 14 STR1 0.0353 27 H6 3.1931 27.7751 39.7743 H 14 STR1 0.0456 28 H7 1.6802 28.7899 37.3470 H 14 STR1 0.0164 29 H8 3.6460 30.1338 38.0081 H 14 STR1 0.0287 30 H9 2.9353 30.3917 39.6058 H 14 STR1 0.0171 31 H10 1.7094 31.1903 36.9243 H 14 STR1 0.0054 32 H11 2.4575 32.2764 38.1068 H 14 STR1 0.0040 33 H12 0.7524 31.7527 39.7605 H 14 STR1 0.0375 34 H13 -0.4788 29.9542 37.6235 H 14 STR1 -0.0086 35 H14 -1.4649 30.4926 40.4504 H 14 STR1 0.0292 36 H15 -2.2259 29.4403 39.2756 H 14 STR1 0.0044 37 H16 -3.3192 31.5755 39.4715 H 14 STR1 -0.0002 38 H17 -2.7553 31.2922 37.8251 H 14 STR1 -0.0031 39 H18 -0.6134 32.2085 37.0881 H 14 STR1 0.0373 40 H19 0.9677 33.9458 37.0334 H 14 STR1 0.0295 41 H20 0.7538 34.3003 38.7775 H 14 STR1 0.0331 42 H21 -0.9914 35.0290 36.4834 H 14 STR1 0.0557 43 H22 -0.8853 35.7352 38.1137 H 14 STR1 0.0759 44 C -4.3732 34.7684 38.9279 C.2 14 STR1 0.7452 BACKBONE|DICT|DIRECT 45 O -5.0799 35.7488 39.1425 O.2 14 STR1 -0.5789 BACKBONE|DICT|DIRECT 46 H25 -2.4479 33.5131 40.7757 H 14 STR1 -0.0220 47 H26 -0.9283 34.2971 40.3360 H 14 STR1 0.0696 48 H27 -0.9293 32.6339 40.9142 H 14 STR1 0.0308 49 H28 1.4314 28.2005 41.0646 H 14 STR1 0.0671 50 H29 -0.1949 28.8191 41.2345 H 14 STR1 0.0459 51 H30 1.1644 29.9363 41.0398 H 14 STR1 0.0593 52 CA -8.9803 14.9741 49.8017 C.3 13 NME -0.1490 BACKBONE|DICT|DIRECT 53 CA -9.8892 30.8248 53.5533 C.3 2 SER98 -0.0249 BACKBONE|DICT|DIRECT 54 C -10.9804 29.7717 53.8147 C.2 2 SER98 0.5973 BACKBONE|DICT|DIRECT 55 O -10.6393 28.6176 54.0577 O.2 2 SER98 -0.5679 BACKBONE|DICT|DIRECT 56 CB -10.3032 32.2400 53.9866 C.3 2 SER98 0.2117 DICT 57 OG -9.2128 33.1358 53.8932 O.3 2 SER98 -0.6546 DICT 58 N -12.2692 30.1460 53.7576 N.am 3 SER99 -0.4157 BACKBONE|DICT|DIRECT 59 CA -13.4041 29.2904 54.1097 C.3 3 SER99 -0.0249 BACKBONE|DICT|DIRECT 60 C -13.5414 28.0722 53.1855 C.2 3 SER99 0.5973 BACKBONE|DICT|DIRECT 61 O -13.7513 26.9571 53.6621 O.2 3 SER99 -0.5679 BACKBONE|DICT|DIRECT 62 CB -14.6806 30.1391 54.0768 C.3 3 SER99 0.2117 DICT 63 OG -15.7892 29.3955 54.5362 O.3 3 SER99 -0.6546 DICT 64 N -13.4077 28.2786 51.8686 N.am 4 ARG100 -0.3479 BACKBONE|DICT|DIRECT 65 CA -13.4685 27.2262 50.8530 C.3 4 ARG100 -0.2637 BACKBONE|DICT|DIRECT 66 C -12.2524 26.2836 50.9276 C.2 4 ARG100 0.7341 BACKBONE|DICT|DIRECT 67 O -12.3718 25.1091 50.5810 O.2 4 ARG100 -0.5894 BACKBONE|DICT|DIRECT 68 CB -13.5737 27.8859 49.4664 C.3 4 ARG100 -0.0007 DICT 69 CG -14.8991 28.6493 49.2752 C.3 4 ARG100 0.0390 DICT 70 CD -14.8375 29.5122 48.0112 C.3 4 ARG100 0.0486 DICT 71 NE -16.0962 30.2279 47.7445 N.pl3 4 ARG100 -0.5295 DICT 72 CZ -16.4563 31.4271 48.2246 C.cat 4 ARG100 0.8076 DICT 73 NH1 -15.7348 32.0717 49.1430 N.pl3 4 ARG100 -0.8627 DICT 74 NH2 -17.5698 31.9989 47.7689 N.pl3 4 ARG100 -0.8627 DICT 75 N -11.1040 26.7814 51.4095 N.am 5 PHE101 -0.4157 BACKBONE|DICT|DIRECT 76 CA -9.8657 26.0330 51.6042 C.3 5 PHE101 -0.0024 BACKBONE|DICT|DIRECT 77 C -9.8590 25.2195 52.9058 C.2 5 PHE101 0.5973 BACKBONE|DICT|DIRECT 78 O -9.1931 24.1882 52.9503 O.2 5 PHE101 -0.5679 BACKBONE|DICT|DIRECT 79 CB -8.6931 27.0203 51.5656 C.3 5 PHE101 -0.0343 DICT 80 CG -7.3451 26.4370 51.9382 C.ar 5 PHE101 0.0118 DICT 81 CD1 -6.5163 25.8716 50.9518 C.ar 5 PHE101 -0.1256 DICT 82 CD2 -6.9288 26.4402 53.2834 C.ar 5 PHE101 -0.1256 DICT 83 CE1 -5.2706 25.3281 51.3079 C.ar 5 PHE101 -0.1704 DICT 84 CE2 -5.6973 25.8690 53.6397 C.ar 5 PHE101 -0.1704 DICT 85 CZ -4.8669 25.3146 52.6535 C.ar 5 PHE101 -0.1072 DICT 86 N -10.6023 25.6351 53.9423 N.am 6 GLU102 -0.5163 BACKBONE|DICT|DIRECT 87 CA -10.7794 24.8607 55.1732 C.3 6 GLU102 0.0397 BACKBONE|DICT|DIRECT 88 C -11.4967 23.5349 54.8787 C.2 6 GLU102 0.5366 BACKBONE|DICT|DIRECT 89 O -11.1391 22.5081 55.4560 O.2 6 GLU102 -0.5819 BACKBONE|DICT|DIRECT 90 CB -11.5663 25.6884 56.2038 C.3 6 GLU102 0.0560 DICT 91 CG -10.7064 26.7731 56.8711 C.3 6 GLU102 0.0136 DICT 92 CD -11.5630 27.8432 57.5519 C.2 6 GLU102 0.8054 DICT 93 OE1 -11.4711 29.0146 57.1211 O.co2 6 GLU102 -0.8188 DICT 94 OE2 -12.2947 27.4759 58.4975 O.co2 6 GLU102 -0.8188 DICT 95 N -12.4601 23.5478 53.9434 N.am 7 SER103 -0.4157 BACKBONE|DICT|DIRECT 96 CA -13.1491 22.3584 53.4462 C.3 7 SER103 -0.0249 BACKBONE|DICT|DIRECT 97 C -12.2249 21.4456 52.6263 C.2 7 SER103 0.5973 BACKBONE|DICT|DIRECT 98 O -12.4293 20.2328 52.6225 O.2 7 SER103 -0.5679 BACKBONE|DICT|DIRECT 99 CB -14.3444 22.7818 52.5837 C.3 7 SER103 0.2117 DICT 100 OG -15.2629 23.5463 53.3372 O.3 7 SER103 -0.6546 DICT 101 N -11.2070 22.0089 51.9553 N.am 8 LEU104 -0.4157 BACKBONE|DICT|DIRECT 102 CA -10.1914 21.2573 51.2190 C.3 8 LEU104 -0.0518 BACKBONE|DICT|DIRECT 103 C -9.2112 20.5870 52.1956 C.2 8 LEU104 0.5973 BACKBONE|DICT|DIRECT 104 O -8.8742 19.4175 52.0283 O.2 8 LEU104 -0.5679 BACKBONE|DICT|DIRECT 105 CB -9.4485 22.2071 50.2568 C.3 8 LEU104 -0.1102 DICT 106 CG -9.0083 21.5654 48.9240 C.3 8 LEU104 0.3531 DICT 107 CD1 -8.1736 22.5909 48.1486 C.3 8 LEU104 -0.4121 DICT 108 CD2 -8.1873 20.2766 49.0689 C.3 8 LEU104 -0.4121 DICT 109 N -8.7737 21.3205 53.2296 N.am 9 PHE105 -0.4157 BACKBONE|DICT|DIRECT 110 CA -7.8421 20.8556 54.2517 C.3 9 PHE105 -0.0024 BACKBONE|DICT|DIRECT 111 C -8.4318 19.7404 55.1334 C.2 9 PHE105 0.5973 BACKBONE|DICT|DIRECT 112 O -7.6711 19.0064 55.7628 O.2 9 PHE105 -0.5679 BACKBONE|DICT|DIRECT 113 CB -7.3876 22.0595 55.0903 C.3 9 PHE105 -0.0343 DICT 114 CG -6.2388 21.7475 56.0305 C.ar 9 PHE105 0.0118 DICT 115 CD1 -4.9137 21.7567 55.5521 C.ar 9 PHE105 -0.1256 DICT 116 CD2 -6.4928 21.4278 57.3787 C.ar 9 PHE105 -0.1256 DICT 117 CE1 -3.8513 21.4296 56.4126 C.ar 9 PHE105 -0.1704 DICT 118 CE2 -5.4307 21.0996 58.2379 C.ar 9 PHE105 -0.1704 DICT 119 CZ -4.1128 21.0905 57.7517 C.ar 9 PHE105 -0.1072 DICT 120 N -9.7627 19.5637 55.1392 N.am 10 ALA106 -0.4157 BACKBONE|DICT|DIRECT 121 CA -10.4415 18.4442 55.7871 C.3 10 ALA106 0.0337 BACKBONE|DICT|DIRECT 122 C -10.2117 17.0948 55.0744 C.2 10 ALA106 0.5973 BACKBONE|DICT|DIRECT 123 O -10.4841 16.0526 55.6695 O.2 10 ALA106 -0.5679 BACKBONE|DICT|DIRECT 124 CB -11.9391 18.7593 55.8672 C.3 10 ALA106 -0.1825 DICT 125 N -9.6932 17.0980 53.8340 N.am 11 GLY107 -0.4157 BACKBONE|DICT|DIRECT 126 CA -9.4194 15.9019 53.0448 C.3 11 GLY107 -0.0252 BACKBONE|DICT|DIRECT 127 HA -9.0438 30.5447 54.1827 H 2 SER98 0.0843 BACKBONE|DICT|DIRECT 128 HB2 -10.6524 32.2148 55.0194 H 2 SER98 0.0352 DICT 129 CA -9.1450 30.6492 49.7690 C.3 12 GLY6 -0.0252 BACKBONE|DICT|DIRECT 130 HA2 -9.7458 15.7444 49.7085 H 13 NME 0.0976 BACKBONE|DICT|DIRECT 131 N -9.3863 30.8589 52.1760 N.am 2 SER98 -0.4157 BACKBONE|DICT|DIRECT 132 N -8.0251 29.7351 49.5755 N.am 12 GLY6 -0.4157 BACKBONE|DICT|DIRECT 133 C -9.9082 30.3549 51.0492 C.2 12 GLY6 0.5973 BACKBONE|DICT|DIRECT 134 C -8.5504 16.2270 51.8282 C.2 11 GLY107 0.5973 BACKBONE|DICT|DIRECT 135 HB1 -11.1075 32.6007 53.3493 H 2 SER98 0.0352 DICT 136 HG -9.5392 34.0223 54.0668 H 2 SER98 0.4275 DICT|ESSENTIAL 137 H -12.4865 31.0998 53.4990 H 3 SER99 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 138 HA -13.2592 28.9332 55.1300 H 3 SER99 0.0843 BACKBONE|DICT|DIRECT 139 HB2 -14.8731 30.4754 53.0573 H 3 SER99 0.0352 DICT 140 HB1 -14.5503 31.0110 54.7188 H 3 SER99 0.0352 DICT 141 HG -16.5614 29.9659 54.5339 H 3 SER99 0.4275 DICT|ESSENTIAL 142 H -13.2161 29.2198 51.5472 H 4 ARG100 0.2747 BACKBONE|DICT|ESSENTIAL|DIRECT 143 HA -14.3647 26.6271 51.0206 H 4 ARG100 0.1560 BACKBONE|DICT|DIRECT 144 HB2 -13.5023 27.1158 48.6968 H 4 ARG100 0.0327 DICT 145 HB1 -12.7370 28.5733 49.3360 H 4 ARG100 0.0327 DICT 146 HG2 -15.0901 29.3004 50.1282 H 4 ARG100 0.0285 DICT 147 HG1 -15.7175 27.9330 49.1918 H 4 ARG100 0.0285 DICT 148 HD2 -14.6170 28.8693 47.1590 H 4 ARG100 0.0687 DICT 149 HD1 -14.0314 30.2383 48.1148 H 4 ARG100 0.0687 DICT 150 HE -16.7116 29.8140 47.0585 H 4 ARG100 0.3456 DICT|ESSENTIAL 151 HH11 -14.8866 31.6503 49.5057 H 4 ARG100 0.4478 DICT|ESSENTIAL 152 HH12 -16.0299 32.9730 49.4825 H 4 ARG100 0.4478 DICT|ESSENTIAL 153 HH21 -18.0948 31.5437 47.0291 H 4 ARG100 0.4478 DICT|ESSENTIAL 154 HH22 -17.8583 32.9016 48.1104 H 4 ARG100 0.4478 DICT|ESSENTIAL 155 H -11.0909 27.7588 51.6689 H 5 PHE101 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 156 HA -9.7424 25.3362 50.7744 H 5 PHE101 0.0978 BACKBONE|DICT|DIRECT 157 HB2 -8.8981 27.8530 52.2377 H 5 PHE101 0.0295 DICT 158 HB1 -8.6326 27.4141 50.5536 H 5 PHE101 0.0295 DICT 159 HD1 -6.8351 25.8459 49.9215 H 5 PHE101 0.1330 DICT 160 HD2 -7.5623 26.8634 54.0501 H 5 PHE101 0.1330 DICT 161 HE1 -4.6286 24.9104 50.5484 H 5 PHE101 0.1430 DICT 162 HE2 -5.3915 25.8562 54.6716 H 5 PHE101 0.1430 DICT 163 HZ -3.9233 24.8744 52.9337 H 5 PHE101 0.1297 DICT 164 H -11.1032 26.5108 53.8674 H 6 GLU102 0.2936 BACKBONE|DICT|ESSENTIAL|DIRECT 165 HA -9.7988 24.6277 55.5909 H 6 GLU102 0.1105 BACKBONE|DICT|DIRECT 166 HB2 -11.9419 25.0258 56.9849 H 6 GLU102 -0.0173 DICT 167 HB1 -12.4230 26.1505 55.7155 H 6 GLU102 -0.0173 DICT 168 HG2 -10.0577 27.2431 56.1328 H 6 GLU102 -0.0425 DICT 169 HG1 -10.0684 26.3050 57.6194 H 6 GLU102 -0.0425 DICT 170 H -12.7136 24.4338 53.5283 H 7 SER103 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 171 HA -13.5245 21.7912 54.2992 H 7 SER103 0.0843 BACKBONE|DICT|DIRECT 172 HB2 -14.8502 21.8914 52.2088 H 7 SER103 0.0352 DICT 173 HB1 -13.9950 23.3716 51.7363 H 7 SER103 0.0352 DICT 174 HG -15.9765 23.8273 52.7598 H 7 SER103 0.4275 DICT|ESSENTIAL 175 H -11.0967 23.0121 52.0007 H 8 LEU104 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 176 HA -10.6973 20.4869 50.6349 H 8 LEU104 0.0922 BACKBONE|DICT|DIRECT 177 HB2 -8.5779 22.6278 50.7629 H 8 LEU104 0.0457 DICT 178 HB1 -10.1099 23.0384 50.0048 H 8 LEU104 0.0457 DICT 179 HG -9.9004 21.3358 48.3396 H 8 LEU104 -0.0361 DICT 180 HD13 -8.7358 23.5164 48.0384 H 8 LEU104 0.1000 DICT 181 HD12 -7.9287 22.2052 47.1585 H 8 LEU104 0.1000 DICT 182 HD11 -7.2533 22.8033 48.6919 H 8 LEU104 0.1000 DICT 183 HD23 -7.3293 20.4459 49.7176 H 8 LEU104 0.1000 DICT 184 HD22 -7.8378 19.9496 48.0928 H 8 LEU104 0.1000 DICT 185 HD21 -8.8081 19.4800 49.4765 H 8 LEU104 0.1000 DICT 186 H -9.0952 22.2762 53.3063 H 9 PHE105 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 187 HA -6.9657 20.4503 53.7462 H 9 PHE105 0.0978 BACKBONE|DICT|DIRECT 188 HB2 -8.2350 22.4369 55.6649 H 9 PHE105 0.0295 DICT 189 HB1 -7.0664 22.8571 54.4177 H 9 PHE105 0.0295 DICT 190 HD1 -4.7087 22.0080 54.5216 H 9 PHE105 0.1330 DICT 191 HD2 -7.5054 21.4213 57.7559 H 9 PHE105 0.1330 DICT 192 HE1 -2.8365 21.4305 56.0428 H 9 PHE105 0.1430 DICT 193 HE2 -5.6281 20.8469 59.2694 H 9 PHE105 0.1430 DICT 194 HZ -3.3039 20.8195 58.4113 H 9 PHE105 0.1297 DICT 195 H -10.3375 20.2087 54.6151 H 10 ALA106 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 196 HA -10.0620 18.3576 56.8064 H 10 ALA106 0.0823 BACKBONE|DICT|DIRECT 197 HB3 -12.3659 18.8053 54.8658 H 10 ALA106 0.0603 DICT 198 HB2 -12.0915 19.7166 56.3678 H 10 ALA106 0.0603 DICT 199 HB1 -12.4484 17.9791 56.4339 H 10 ALA106 0.0603 DICT 200 H -9.4913 17.9857 53.3928 H 11 GLY107 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 201 HA1 -8.9039 15.1651 53.6608 H 11 GLY107 0.0698 BACKBONE|DICT|DIRECT 202 HA2 -10.3632 15.4747 52.7050 H 11 GLY107 0.0698 DICT 203 CA -6.0823 33.1960 39.8576 C.3 1 GLY2 -0.0252 BACKBONE|DICT|DIRECT 204 N -4.8166 33.5470 39.2316 N.am 1 GLY2 -0.4157 BACKBONE|DICT|DIRECT 205 C -5.9577 33.1569 41.3758 C.2 1 GLY2 0.5973 BACKBONE|DICT|DIRECT 206 O -6.5974 33.9561 42.0518 O.2 1 GLY2 -0.5679 BACKBONE|DICT|DIRECT 207 HA1 -6.8530 33.9076 39.5668 H 1 GLY2 0.0698 BACKBONE|DICT|DIRECT 208 HA2 -6.3839 32.2077 39.5132 H 1 GLY2 0.0698 DICT 209 H -4.2127 32.7814 38.9847 H 1 GLY2 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 210 H23 -2.6412 33.5635 37.0560 H 14 STR1 0.0944 211 CA -5.0034 31.9506 43.3254 C.3 15 GLY3 -0.0252 BACKBONE|DICT|DIRECT 212 N -5.1598 32.2137 41.8974 N.am 15 GLY3 -0.4157 BACKBONE|DICT|DIRECT 213 C -4.4458 30.5467 43.5967 C.2 15 GLY3 0.5973 BACKBONE|DICT|DIRECT 214 O -4.1111 29.8080 42.6694 O.2 15 GLY3 -0.5679 BACKBONE|DICT|DIRECT 215 CA -6.3013 28.5125 48.3332 C.3 17 GLY5 -0.0252 BACKBONE|DICT|DIRECT 216 CA -3.9032 28.8867 45.3652 C.3 16 GLY4 -0.0252 BACKBONE|DICT|DIRECT 217 HA1 -4.3291 32.6924 43.7513 H 15 GLY3 0.0698 BACKBONE|DICT|DIRECT 218 HA2 -5.9729 32.0444 43.8165 H 15 GLY3 0.0698 DICT 219 H -4.6714 31.5902 41.2705 H 15 GLY3 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 220 N -5.6338 28.5952 47.0393 N.am 17 GLY5 -0.4157 BACKBONE|DICT|DIRECT 221 N -4.3543 30.1907 44.8858 N.am 16 GLY4 -0.4157 BACKBONE|DICT|DIRECT 222 C -4.3174 28.6724 46.8196 C.2 16 GLY4 0.5973 BACKBONE|DICT|DIRECT 223 O -3.4713 28.5886 47.7080 O.2 16 GLY4 -0.5679 BACKBONE|DICT|DIRECT 224 O -10.9357 29.6913 50.9873 O.2 12 GLY6 -0.5679 BACKBONE|DICT|DIRECT 225 C -7.4483 29.5205 48.3852 C.2 17 GLY5 0.5973 BACKBONE|DICT|DIRECT 226 HA1 -4.3470 28.1007 44.7550 H 16 GLY4 0.0698 BACKBONE|DICT|DIRECT 227 HA2 -2.8209 28.8147 45.2820 H 16 GLY4 0.0698 DICT 228 H -4.6313 30.8617 45.5873 H 16 GLY4 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 229 O -7.8101 30.0895 47.3554 O.2 17 GLY5 -0.5679 BACKBONE|DICT|DIRECT 230 HA1 -8.7815 31.6732 49.8110 H 12 GLY6 0.0698 BACKBONE|DICT|DIRECT 231 HA1 -6.7171 27.5165 48.4539 H 17 GLY5 0.0698 BACKBONE|DICT|DIRECT 232 HA2 -5.5994 28.6940 49.1458 H 17 GLY5 0.0698 DICT 233 H -6.2446 28.6820 46.2398 H 17 GLY5 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 234 HA2 -9.8340 30.5579 48.9317 H 12 GLY6 0.0698 DICT 235 H -7.6778 29.2444 50.3874 H 12 GLY6 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 236 H -8.5123 31.3566 52.0759 H 2 SER98 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT 237 N -8.2318 15.1977 51.0232 N.am 13 NME -0.4157 BACKBONE|DICT|DIRECT 238 O -8.1761 17.3802 51.6209 O.2 11 GLY107 -0.5679 BACKBONE|DICT|DIRECT 239 HA1 -8.3133 15.0308 48.9414 H 13 NME 0.0976 BACKBONE|DICT|DIRECT 240 HA3 -9.4454 13.9887 49.8257 H 13 NME 0.0976 BACKBONE|DICT|DIRECT 241 H -7.4638 14.5744 51.2721 H 13 NME 0.2719 BACKBONE|DICT|ESSENTIAL|DIRECT @BOND 1 203 208 1 DICT 2 203 207 1 BACKBONE|DICT 3 203 205 1 BACKBONE|DICT 4 203 204 1 BACKBONE|DICT 5 204 209 1 BACKBONE|DICT 6 205 206 2 BACKBONE|DICT 7 44 19 1 8 44 45 2 BACKBONE|DICT 9 19 18 1 10 18 210 1 11 18 17 1 12 18 14 1 13 14 13 1 14 14 20 1 15 14 15 1 16 15 39 1 17 15 9 1 18 15 16 1 19 16 40 1 20 16 41 1 21 16 17 1 22 17 42 1 23 17 43 1 24 9 33 1 25 9 8 1 26 9 10 1 27 10 11 1 28 10 34 1 29 10 12 1 30 12 35 1 31 12 36 1 32 12 13 1 33 13 37 1 34 13 38 1 35 11 21 1 36 11 1 1 37 11 6 1 38 6 5 1 39 6 28 1 40 6 7 1 41 7 29 1 42 7 30 1 43 7 8 1 44 8 31 1 45 8 32 1 46 5 26 1 47 5 27 1 48 5 3 1 49 3 4 2 50 3 2 1 51 2 24 1 52 2 25 1 53 2 1 1 54 1 22 1 55 53 127 1 BACKBONE|DICT 56 53 56 1 DICT 57 53 54 1 BACKBONE|DICT 58 54 55 2 BACKBONE|DICT 59 56 135 1 DICT 60 56 128 1 DICT 61 56 57 1 DICT 62 57 136 1 DICT 63 59 138 1 BACKBONE|DICT 64 59 58 1 BACKBONE|DICT 65 59 62 1 DICT 66 59 60 1 BACKBONE|DICT 67 60 61 2 BACKBONE|DICT 68 62 140 1 DICT 69 62 139 1 DICT 70 62 63 1 DICT 71 63 141 1 DICT 72 58 137 1 BACKBONE|DICT 73 65 143 1 BACKBONE|DICT 74 65 64 1 BACKBONE|DICT 75 65 68 1 DICT 76 65 66 1 BACKBONE|DICT 77 66 67 2 BACKBONE|DICT 78 68 145 1 DICT 79 68 144 1 DICT 80 68 69 1 DICT 81 69 147 1 DICT 82 69 146 1 DICT 83 69 70 1 DICT 84 70 149 1 DICT 85 70 148 1 DICT 86 70 71 1 DICT 87 71 150 1 DICT 88 71 72 ar DICT 89 72 74 ar DICT 90 72 73 ar DICT 91 73 152 1 DICT 92 73 151 1 DICT 93 74 154 1 DICT 94 74 153 1 DICT 95 64 142 1 BACKBONE|DICT 96 76 156 1 BACKBONE|DICT 97 76 75 1 BACKBONE|DICT 98 76 79 1 DICT 99 76 77 1 BACKBONE|DICT 100 77 78 2 BACKBONE|DICT 101 79 158 1 DICT 102 79 157 1 DICT 103 79 80 1 DICT 104 80 81 ar DICT 105 80 82 ar DICT 106 82 160 1 DICT 107 82 84 ar DICT 108 84 162 1 DICT 109 84 85 ar DICT 110 85 163 1 DICT 111 85 83 ar DICT 112 83 161 1 DICT 113 83 81 ar DICT 114 81 159 1 DICT 115 75 155 1 BACKBONE|DICT 116 87 165 1 BACKBONE|DICT 117 87 86 1 BACKBONE|DICT 118 87 90 1 DICT 119 87 88 1 BACKBONE|DICT 120 88 89 2 BACKBONE|DICT 121 90 167 1 DICT 122 90 166 1 DICT 123 90 91 1 DICT 124 91 169 1 DICT 125 91 168 1 DICT 126 91 92 1 DICT 127 92 94 ar DICT 128 92 93 ar DICT 129 86 164 1 BACKBONE|DICT 130 96 171 1 BACKBONE|DICT 131 96 95 1 BACKBONE|DICT 132 96 99 1 DICT 133 96 97 1 BACKBONE|DICT 134 97 98 2 BACKBONE|DICT 135 99 173 1 DICT 136 99 172 1 DICT 137 99 100 1 DICT 138 100 174 1 DICT 139 95 170 1 BACKBONE|DICT 140 102 176 1 BACKBONE|DICT 141 102 101 1 BACKBONE|DICT 142 102 105 1 DICT 143 102 103 1 BACKBONE|DICT 144 103 104 2 BACKBONE|DICT 145 105 178 1 DICT 146 105 177 1 DICT 147 105 106 1 DICT 148 106 179 1 DICT 149 106 107 1 DICT 150 106 108 1 DICT 151 108 185 1 DICT 152 108 184 1 DICT 153 108 183 1 DICT 154 107 182 1 DICT 155 107 181 1 DICT 156 107 180 1 DICT 157 101 175 1 BACKBONE|DICT 158 110 187 1 BACKBONE|DICT 159 110 109 1 BACKBONE|DICT 160 110 113 1 DICT 161 110 111 1 BACKBONE|DICT 162 111 112 2 BACKBONE|DICT 163 113 189 1 DICT 164 113 188 1 DICT 165 113 114 1 DICT 166 114 115 ar DICT 167 114 116 ar DICT 168 116 191 1 DICT 169 116 118 ar DICT 170 118 193 1 DICT 171 118 119 ar DICT 172 119 194 1 DICT 173 119 117 ar DICT 174 117 192 1 DICT 175 117 115 ar DICT 176 115 190 1 DICT 177 109 186 1 BACKBONE|DICT 178 121 196 1 BACKBONE|DICT 179 121 120 1 BACKBONE|DICT 180 121 124 1 DICT 181 121 122 1 BACKBONE|DICT 182 122 123 2 BACKBONE|DICT 183 124 199 1 DICT 184 124 198 1 DICT 185 124 197 1 DICT 186 120 195 1 BACKBONE|DICT 187 126 202 1 DICT 188 126 201 1 BACKBONE|DICT 189 126 125 1 BACKBONE|DICT 190 125 200 1 BACKBONE|DICT 191 53 131 1 BACKBONE|DICT 192 129 132 1 BACKBONE|DICT 193 129 133 1 BACKBONE|DICT 194 126 134 1 BACKBONE|DICT 195 134 237 am BACKBONE|DICT|INTERRES 196 133 224 2 BACKBONE|DICT 197 134 238 2 BACKBONE|DICT 198 54 58 am BACKBONE|DICT|INTERRES 199 60 64 am BACKBONE|DICT|INTERRES 200 66 75 am BACKBONE|DICT|INTERRES 201 77 86 am BACKBONE|DICT|INTERRES 202 88 95 am BACKBONE|DICT|INTERRES 203 97 101 am BACKBONE|DICT|INTERRES 204 103 109 am BACKBONE|DICT|INTERRES 205 111 120 am BACKBONE|DICT|INTERRES 206 122 125 am BACKBONE|DICT|INTERRES 207 1 23 1 208 21 49 1 209 21 50 1 210 21 51 1 211 20 46 1 212 20 47 1 213 20 48 1 214 44 204 am 215 211 212 1 BACKBONE|DICT 216 211 213 1 BACKBONE|DICT 217 213 214 2 BACKBONE|DICT 218 213 221 am BACKBONE|DICT|INTERRES 219 205 212 am BACKBONE|DICT|INTERRES 220 211 217 1 BACKBONE|DICT 221 211 218 1 DICT 222 212 219 1 BACKBONE|DICT 223 215 220 1 BACKBONE|DICT 224 216 221 1 BACKBONE|DICT 225 216 222 1 BACKBONE|DICT 226 222 223 2 BACKBONE|DICT 227 222 220 am BACKBONE|DICT|INTERRES 228 215 225 1 BACKBONE|DICT 229 216 226 1 BACKBONE|DICT 230 216 227 1 DICT 231 221 228 1 BACKBONE|DICT 232 133 131 am BACKBONE|DICT|INTERRES 233 225 229 2 BACKBONE|DICT 234 225 132 am BACKBONE|DICT|INTERRES 235 129 230 1 BACKBONE|DICT 236 215 231 1 BACKBONE|DICT 237 215 232 1 DICT 238 220 233 1 BACKBONE|DICT 239 129 234 1 DICT 240 132 235 1 BACKBONE|DICT 241 131 236 1 BACKBONE|DICT 242 52 130 1 BACKBONE|DICT 243 52 237 1 BACKBONE|DICT 244 52 239 1 BACKBONE|DICT 245 52 240 1 BACKBONE|DICT 246 237 241 1 BACKBONE|DICT @SUBSTRUCTURE 1 GLY2 203 RESIDUE 1 B GLY 2 DICT 2 SER98 53 RESIDUE 1 B SER 2 3 SER99 59 RESIDUE 1 B SER 2 4 ARG100 65 RESIDUE 1 B ARG 2 5 PHE101 76 RESIDUE 1 B PHE 2 6 GLU102 87 RESIDUE 1 B GLU 2 7 SER103 96 RESIDUE 1 B SER 2 8 LEU104 102 RESIDUE 1 B LEU 2 9 PHE105 110 RESIDUE 1 B PHE 2 10 ALA106 121 RESIDUE 1 B ALA 2 11 GLY107 126 RESIDUE 1 B GLY 2 12 GLY6 129 RESIDUE 1 B GLY 2 DICT 13 NME 52 RESIDUE 1 B NME 1 DICT|BLOCK 14 STR1 10 RESIDUE 2 B STR 1 ROOT 15 GLY3 211 RESIDUE 1 B GLY 2 DICT 16 GLY4 216 RESIDUE 1 B GLY 2 DICT 17 GLY5 215 RESIDUE 1 B GLY 2 DICT @SET HELIX_13 STATIC SUBSTS AMSOM **** Class 1 helix; 10 53 59 65 76 87 96 102 110 121 126 P1 STATIC ATOMS AGGREGATE SYSTEM "" 1577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 44 45 0 53 54 55 58 59 60 \ 61 64 65 66 67 75 76 77 78 86 87 88 89 95 96 97 98 101 \ 102 103 104 109 110 111 112 120 121 122 123 125 126 127 129 131 132 133 \ 137 138 142 143 155 156 164 165 170 171 175 176 186 187 195 196 200 201 \ 203 204 205 206 207 209 211 212 213 214 215 216 217 219 220 221 222 223 \ 224 225 226 228 229 230 231 233 235 236 LAB$A_SUBNAME STATIC SUBSTS LABELGROUP SYSTEM 21 0 0 0 0 203 53 59 65 76 87 96 102 110 121 126 129 0 10 211 \ 216 215 ALL_AT_SUBS STATIC SUBSTS **** Kollman all atom region 269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203 \ 53 59 65 76 87 96 102 110 121 126 129 0 10 211 216 215 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 59 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 \ 38 39 40 41 42 43 44 45 46 47 48 49 50 51 203 204 205 206 \ 207 208 209 210 LAB$A_USER STATIC ATOMS LABELGROUP SYSTEM 59 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 \ 38 39 40 41 42 43 44 45 46 47 48 49 50 51 203 204 205 206 \ 207 208 209 210 LAB$A_ID STATIC ATOMS LABELGROUP SYSTEM 0 LAB$B_TYPE STATIC BONDS LABELGROUP SYSTEM 2 8 49 LIGAND STATIC SUBSTS **** "" 17 203 53 59 65 76 87 96 102 110 121 126 129 0 10 211 216 215 @ROTATABLE_BOND 3 4 6 3 1 0 0 218 216 224 6 1 0 0 228 223 233 7 1 0 0 193 192 196 8 1 0 0 195 194 243 9 1 0 0 @ANCHOR_ATOM 203 @NORMAL @ALT_TYPE AMBER95_ALL_ALT_TYPE_SET AMBER95_ALL 1 CT 2 CT 3 C 4 O 5 CT 6 CT 7 CT 8 CT 9 CT 10 CT 11 CT 12 CT \ 13 CT 14 CT 15 CT 16 CT 17 CT 18 CT 19 OS 20 CT 21 CT \ 22 HC 23 HC 24 HC 25 HC 26 HC 27 HC 28 HC 29 HC 30 HC \ 31 HC 32 HC 33 HC 34 HC 35 HC 36 HC 37 HC 38 HC 39 HC \ 40 HC 41 HC 42 HC 43 HC 44 C 45 O 46 HC 47 HC 48 HC 49 HC \ 50 HC 51 HC 210 H1 @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 1 0 0 0 0 0 0 0 0