AMBER Archive (2008)

Subject: Re: AMBER: bond breaking in proteins

From: Eddie Mende (pckboy_at_gmail.com)
Date: Tue Feb 26 2008 - 14:49:04 CST

Hello Gustavo and David,

I am trying to do a QM/MM molecular dynamics simulation. My final goal
is to do free energy simulations, but first I want to check that the
molecular
dynamics behavior seems acceptable.

1) A simple MM simulation gives me a good starting structure,
I ran this for 10 PS, the structure is equilibrated :
MD equilibration from t0 to 10 K
&cntrl
imin=0, irest=0,
nstlim=10000,dt=0.001, ntc=1,
ntpr=50, ntwx=50, ntwv=50,
cut=20, ntb=0, igb=1,
ntt=3, gamma_ln=2.0,
tempi=200.0, temp0=200.0,
/
     A V E R A G E S O V E R 10000 S T E P S

 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 199.56 PRESS
= 0.0
 Etot = -1184.2709 EKtot = 772.1212 EPtot =
-1956.3921
 BOND = 314.4925 ANGLE = 477.2611 DIHED =
839.3245
 1-4 NB = 269.8956 1-4 EEL = 3841.7548 VDWAALS =
-626.7479
 EELEC = -5502.4007 EGB = -1569.9719 RESTRAINT =
0.0000
 ------------------------------------------------------------------------------

      R M S F L U C T U A T I O N S

 NSTEP = 10000 TIME(PS) = 10.000 TEMP(K) = 4.59 PRESS
= 0.0
 Etot = 19.1454 EKtot = 17.7577 EPtot =
18.8241
 BOND = 16.2280 ANGLE = 16.1669 DIHED =
9.0737
 1-4 NB = 6.3145 1-4 EEL = 13.9071 VDWAALS =
10.8267
 EELEC = 143.1958 EGB = 139.5329 RESTRAINT =
0.0000
 ------------------------------------------------------------------------------

2) Then I take the final structure, and use a QM/MM MD script.
the problem is that the PO3 group attached to HIS15 no longer stays
attached to the Nitrogen,
but flyes away this is totally unexpected....this PO3 group should be
fairly stable at that temperature,
this even happens at lower temperatures i.e. 100K. Phosphoryl release
should only be possible
at those temperatures via catalysis....so I can not pursue the matter
further until I find what is wrong.
I was thinking that at least I should add a few explicit salvation
shells, but maybe I am doing something
wrong with the cutoffs,etc. At the end of the day, my goal is to
evaluate the free energy of
HIS15-PO3 bond breaking.

MD equilibration from t0 to 200 K
&cntrl
imin=0, irest=0,
nstlim=10000,dt=0.001, ntc=1,
ntpr=50, ntwx=50, ntwv=50,
cut=15, ntb=0, igb=1,
ntt=3, gamma_ln=2.0,
tempi=200.0, temp0=200.0,
ifqnt=1
/
&qmmm
qmmask=':12,13,14,15,16',
qmcharge=0,
qmtheory=3,
qmcut=20.0,
WRITEPDB=1,
PRINTCHARGES=1,
/

REMARK QM region, initial structure
ATOM 1 N QM 1 10.078 -4.502 6.346
ATOM 2 H QM 1 9.922 -3.824 7.079
ATOM 3 C QM 1 9.513 -4.191 5.032
ATOM 4 H QM 1 9.689 -5.021 4.349
ATOM 5 C QM 1 7.997 -4.015 5.202
ATOM 6 H QM 1 7.805 -3.245 5.952
ATOM 7 H QM 1 7.554 -3.687 4.262
ATOM 8 C QM 1 7.324 -5.325 5.610
ATOM 9 O QM 1 7.712 -6.415 5.203
ATOM 10 N QM 1 6.290 -5.265 6.427
ATOM 11 H QM 1 5.851 -6.128 6.709
ATOM 12 H QM 1 5.953 -4.374 6.756
ATOM 13 C QM 1 10.167 -2.964 4.375
ATOM 14 O QM 1 9.728 -2.538 3.300
ATOM 15 N QM 1 11.206 -2.399 5.008
ATOM 16 H QM 1 11.520 -2.804 5.882
ATOM 17 C QM 1 11.778 -1.123 4.611
ATOM 18 H QM 1 12.715 -0.950 5.144
ATOM 19 H QM 1 11.974 -1.134 3.537
ATOM 20 C QM 1 10.802 0.018 4.937
ATOM 21 O QM 1 9.681 -0.223 5.427
ATOM 22 N QM 1 11.277 1.252 4.666
ATOM 23 H QM 1 12.097 1.281 4.088
ATOM 24 C QM 1 10.419 2.406 4.780
ATOM 25 H QM 1 9.750 2.246 5.672
ATOM 26 C QM 1 11.290 3.681 5.034
ATOM 27 H QM 1 12.226 3.401 5.557
ATOM 28 H QM 1 11.593 4.073 4.039
ATOM 29 C QM 1 10.550 4.780 5.820
ATOM 30 H QM 1 9.453 4.712 5.580
ATOM 31 C QM 1 10.683 4.560 7.332
ATOM 32 H QM 1 11.742 4.600 7.650
ATOM 33 H QM 1 10.110 5.320 7.900
ATOM 34 H QM 1 10.286 3.569 7.642
ATOM 35 C QM 1 11.024 6.226 5.365
ATOM 36 H QM 1 10.831 6.329 4.287
ATOM 37 H QM 1 10.429 6.955 5.938
ATOM 38 H QM 1 12.093 6.293 5.615
ATOM 39 C QM 1 9.540 2.583 3.521
ATOM 40 O QM 1 9.844 3.163 2.495
ATOM 41 N QM 1 8.215 2.050 3.595
ATOM 42 H QM 1 7.964 1.478 4.366
ATOM 43 C QM 1 7.215 2.177 2.555
ATOM 44 H QM 1 7.716 2.393 1.556
ATOM 45 C QM 1 6.464 0.821 2.355
ATOM 46 H QM 1 6.018 0.906 1.336
ATOM 47 H QM 1 7.205 -0.008 2.230
ATOM 48 C QM 1 5.447 0.349 3.373
ATOM 49 N QM 1 4.069 0.361 3.126
ATOM 50 C QM 1 3.444 -0.232 4.258
ATOM 51 H QM 1 2.381 -0.283 4.365
ATOM 52 N QM 1 4.417 -0.751 5.189
ATOM 53 H QM 1 4.224 -0.293 6.101
ATOM 54 C QM 1 5.654 -0.174 4.653
ATOM 55 H QM 1 6.522 -0.159 5.301
ATOM 56 P QM 1 3.164 1.139 1.727
ATOM 57 O QM 1 3.761 0.366 0.602
ATOM 58 O QM 1 1.789 0.794 2.191
ATOM 59 O QM 1 3.646 2.541 1.903
ATOM 60 H QM 1 3.167 -0.314 0.309
ATOM 61 C QM 1 6.287 3.385 2.857
ATOM 62 O QM 1 6.530 4.218 3.721
ATOM 63 N QM 1 5.265 3.648 1.884
ATOM 64 H QM 1 4.889 2.777 1.577
ATOM 65 C QM 1 4.193 4.619 2.161
ATOM 66 H QM 1 4.701 5.599 1.829
ATOM 67 C QM 1 2.936 4.469 1.183
ATOM 68 H QM 1 2.279 3.679 1.630
ATOM 69 C QM 1 2.034 5.729 1.172
ATOM 70 H QM 1 2.573 6.648 0.842
ATOM 71 H QM 1 1.144 5.510 0.545
ATOM 72 H QM 1 1.631 5.857 2.205
ATOM 73 O QM 1 3.373 4.176 -0.102
ATOM 74 H QM 1 2.755 3.660 -0.610
ATOM 75 C QM 1 3.714 4.840 3.594
ATOM 76 O QM 1 3.655 5.937 4.109
ATOM 77 H QM 1 10.683 -5.379 6.574
ATOM 78 H QM 1 3.274 4.018 4.159
END

REMARK Posphorylated Histidine after 1 ps.
REMARK
(:15);
ATOM 216 N H1D 15 9.131 1.736
2.835 N
ATOM 217 H H1D 15 8.831 1.747
3.881 H
ATOM 218 CA H1D 15 8.081 2.156
1.748 CT
ATOM 219 HA H1D 15 8.682 2.563
0.950 H1
ATOM 220 CB H1D 15 7.434 0.843
1.051 CT
ATOM 221 HB2 H1D 15 6.783 1.175
0.204 HC
ATOM 222 HB3 H1D 15 8.273 0.403
0.516 HC
ATOM 223 CG H1D 15 6.749 -0.120
1.912 CC
ATOM 224 ND1 H1D 15 5.509 0.377
2.613 NA
ATOM 225 CE1 H1D 15 5.122 -0.646
3.361 CR
ATOM 226 HE1 H1D 15 4.337 -0.684
4.197 H5
ATOM 227 NE2 H1D 15 6.001 -1.751
3.157 NA
ATOM 228 HE2 H1D 15 5.892 -2.627
3.623 H
ATOM 229 CD2 H1D 15 6.964 -1.417
2.221 CW
ATOM 230 HD2 H1D 15 7.763 -2.136
1.911 H4
ATOM 231 P H1D 15 0.053 -2.288
0.132 P
ATOM 232 O1P H1D 15 -0.454 -3.723
0.592 OH
ATOM 233 O2P H1D 15 -0.630 -1.042
0.470 O2
ATOM 234 O3P H1D 15 1.472 -2.070
-0.431 O2
ATOM 235 H1P H1D 15 0.273 -4.390
0.611 HO
ATOM 236 C H1D 15 6.980 3.077
2.387 C
ATOM 237 O H1D 15 7.216 3.662
3.418 O
END

And here is the whole protein (attached PHPrp.pdb)

Now, the definition for the Phosphorylated histidine is taken from here:
http://pharmacy.man.ac.uk/amber/ .... (H1D protonated)....by the way,
if I try the unprotonated
one, the PO3 flyes away too even in regular MM simulations, perhaps this
is telling me I should
include explicit water?.

Thanks for the feedback!

Eduardo Mendez

Gustavo Seabra wrote:
>> For the broken piece I get a QM part, and I am using options [...]
>>
>
> It is not clear here how you chose the QM part, but it is more likely
> that your problems are coming from your definition of the QM region.
> The force field you use is unlikely to have a large difference on the
> QM results. Explicit waters, maybe. You probably need to be more
> specific, and give us more details here.
>
> Gustavo.
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
>
>

REMARK
ATOM 1 N MET 1 23.748 23.272 14.038
ATOM 2 H1 MET 1 24.111 22.940 14.921
ATOM 3 H2 MET 1 22.953 23.867 14.213
ATOM 4 H3 MET 1 24.477 23.796 13.578
ATOM 5 CA MET 1 23.352 22.108 13.213
ATOM 6 HA MET 1 22.287 22.181 12.984
ATOM 7 CB MET 1 24.135 22.074 11.893
ATOM 8 2HB MET 1 24.150 23.078 11.467
ATOM 9 3HB MET 1 25.164 21.761 12.079
ATOM 10 CG MET 1 23.509 21.141 10.857
ATOM 11 2HG MET 1 23.627 20.104 11.173
ATOM 12 3HG MET 1 22.444 21.359 10.778
ATOM 13 SD MET 1 24.270 21.341 9.228
ATOM 14 CE MET 1 23.187 20.252 8.279
ATOM 15 1HE MET 1 22.158 20.604 8.353
ATOM 16 2HE MET 1 23.500 20.256 7.236
ATOM 17 3HE MET 1 23.261 19.241 8.678
ATOM 18 C MET 1 23.573 20.837 14.016
ATOM 19 O MET 1 24.445 20.809 14.888
ATOM 20 N PHE 2 22.829 19.773 13.720
ATOM 21 H PHE 2 22.118 19.840 13.000
ATOM 22 CA PHE 2 22.997 18.476 14.363
ATOM 23 HA PHE 2 24.054 18.323 14.595
ATOM 24 CB PHE 2 22.204 18.452 15.678
ATOM 25 2HB PHE 2 22.450 19.333 16.273
ATOM 26 3HB PHE 2 21.136 18.493 15.453
ATOM 27 CG PHE 2 22.498 17.223 16.507
ATOM 28 CD1 PHE 2 23.597 17.201 17.383
ATOM 29 HD1 PHE 2 24.217 18.079 17.498
ATOM 30 CE1 PHE 2 23.897 16.029 18.101
ATOM 31 HE1 PHE 2 24.740 16.012 18.778
ATOM 32 CZ PHE 2 23.107 14.877 17.932
ATOM 33 HZ PHE 2 23.341 13.973 18.476
ATOM 34 CE2 PHE 2 22.014 14.899 17.048
ATOM 35 HE2 PHE 2 21.420 14.008 16.905
ATOM 36 CD2 PHE 2 21.709 16.074 16.342
ATOM 37 HD2 PHE 2 20.890 16.097 15.643
ATOM 38 C PHE 2 22.552 17.364 13.412
ATOM 39 O PHE 2 21.688 17.573 12.556
ATOM 40 N GLN 3 23.128 16.175 13.570
ATOM 41 H GLN 3 23.811 16.037 14.305
ATOM 42 CA GLN 3 22.807 15.025 12.741
ATOM 43 HA GLN 3 21.772 15.110 12.426
ATOM 44 CB GLN 3 23.705 15.027 11.499
ATOM 45 2HB GLN 3 23.421 14.197 10.851
ATOM 46 3HB GLN 3 23.546 15.959 10.955
ATOM 47 CG GLN 3 25.194 14.894 11.862
ATOM 48 2HG GLN 3 25.484 15.685 12.554
ATOM 49 3HG GLN 3 25.358 13.938 12.360
ATOM 50 CD GLN 3 26.113 14.971 10.647
ATOM 51 OE1 GLN 3 25.770 15.450 9.573
ATOM 52 NE2 GLN 3 27.337 14.505 10.774
ATOM 53 1HE2 GLN 3 27.647 14.112 11.650
ATOM 54 2HE2 GLN 3 27.948 14.555 9.974
ATOM 55 C GLN 3 22.946 13.718 13.515
ATOM 56 O GLN 3 23.677 13.643 14.504
ATOM 57 N GLN 4 22.286 12.671 13.029
ATOM 58 H GLN 4 21.702 12.782 12.204
ATOM 59 CA GLN 4 22.353 11.348 13.632
ATOM 60 HA GLN 4 23.349 11.207 14.058
ATOM 61 CB GLN 4 21.294 11.248 14.739
ATOM 62 2HB GLN 4 21.399 12.091 15.422
ATOM 63 3HB GLN 4 20.311 11.311 14.274
ATOM 64 CG GLN 4 21.418 9.941 15.543
ATOM 65 2HG GLN 4 20.643 9.884 16.301
ATOM 66 3HG GLN 4 21.271 9.089 14.880
ATOM 67 CD GLN 4 22.764 9.837 16.255
ATOM 68 OE1 GLN 4 23.244 10.770 16.885
ATOM 69 NE2 GLN 4 23.452 8.721 16.146
ATOM 70 1HE2 GLN 4 23.061 7.912 15.682
ATOM 71 2HE2 GLN 4 24.337 8.671 16.630
ATOM 72 C GLN 4 22.113 10.278 12.574
ATOM 73 O GLN 4 21.322 10.491 11.654
ATOM 74 N GLU 5 22.755 9.119 12.731
ATOM 75 H GLU 5 23.348 8.977 13.537
ATOM 76 CA GLU 5 22.564 7.973 11.854
ATOM 77 HA GLU 5 22.049 8.311 10.964
ATOM 78 CB GLU 5 23.909 7.380 11.448
ATOM 79 2HB GLU 5 24.467 7.123 12.349
ATOM 80 3HB GLU 5 23.725 6.475 10.869
ATOM 81 CG GLU 5 24.727 8.344 10.591
ATOM 82 2HG GLU 5 24.176 8.506 9.670
ATOM 83 3HG GLU 5 24.831 9.302 11.106
ATOM 84 CD GLU 5 26.124 7.795 10.259
ATOM 85 OE1 GLU 5 26.448 6.633 10.605
ATOM 86 OE2 GLU 5 26.929 8.540 9.652
ATOM 87 C GLU 5 21.741 6.887 12.542
ATOM 88 O GLU 5 22.016 6.534 13.691
ATOM 89 N VAL 6 20.757 6.340 11.833
ATOM 90 H VAL 6 20.577 6.717 10.905
ATOM 91 CA VAL 6 19.817 5.344 12.366
ATOM 92 HA VAL 6 20.246 4.900 13.265
ATOM 93 CB VAL 6 18.481 6.005 12.785
ATOM 94 HB VAL 6 18.661 6.559 13.707
ATOM 95 CG1 VAL 6 17.988 7.016 11.743
ATOM 96 1HG1 VAL 6 17.829 6.503 10.797
ATOM 97 2HG1 VAL 6 17.059 7.467 12.085
ATOM 98 3HG1 VAL 6 18.709 7.819 11.593
ATOM 99 CG2 VAL 6 17.384 4.965 13.072
ATOM 100 1HG2 VAL 6 17.722 4.279 13.849
ATOM 101 2HG2 VAL 6 16.478 5.468 13.408
ATOM 102 3HG2 VAL 6 17.144 4.396 12.174
ATOM 103 C VAL 6 19.625 4.219 11.352
ATOM 104 O VAL 6 19.222 4.451 10.211
ATOM 105 N THR 7 19.935 2.994 11.781
ATOM 106 H THR 7 20.311 2.888 12.714
ATOM 107 CA THR 7 19.778 1.787 10.972
ATOM 108 HA THR 7 20.115 1.978 9.955
ATOM 109 CB THR 7 20.606 0.642 11.567
ATOM 110 HB THR 7 20.210 0.363 12.546
ATOM 111 CG2 THR 7 20.570 -0.576 10.647
ATOM 112 1HG2 THR 7 20.933 -0.309 9.655
ATOM 113 2HG2 THR 7 21.181 -1.378 11.058
ATOM 114 3HG2 THR 7 19.545 -0.936 10.578
ATOM 115 OG1 THR 7 21.938 1.077 11.730
ATOM 116 1HG THR 7 22.470 0.335 12.064
ATOM 117 C THR 7 18.307 1.422 10.955
ATOM 118 O THR 7 17.790 0.985 11.978
ATOM 119 N ILE 8 17.620 1.606 9.826
ATOM 120 H ILE 8 18.083 2.055 9.042
ATOM 121 CA ILE 8 16.190 1.260 9.709
ATOM 122 HA ILE 8 15.620 1.889 10.398
ATOM 123 CB ILE 8 15.676 1.528 8.278
ATOM 124 HB ILE 8 16.367 1.071 7.566
ATOM 125 CG2 ILE 8 14.276 0.912 8.062
ATOM 126 1HG2 ILE 8 13.566 1.340 8.772
ATOM 127 2HG2 ILE 8 13.922 1.086 7.049
ATOM 128 3HG2 ILE 8 14.314 -0.168 8.179
ATOM 129 CG1 ILE 8 15.629 3.051 8.037
ATOM 130 2HG1 ILE 8 14.844 3.493 8.654
ATOM 131 3HG1 ILE 8 16.578 3.506 8.324
ATOM 132 CD1 ILE 8 15.375 3.394 6.570
ATOM 133 1HD1 ILE 8 14.414 3.004 6.241
ATOM 134 2HD1 ILE 8 15.364 4.476 6.452
ATOM 135 3HD1 ILE 8 16.166 2.966 5.955
ATOM 136 C ILE 8 15.951 -0.196 10.128
ATOM 137 O ILE 8 16.522 -1.117 9.555
ATOM 138 N THR 9 15.065 -0.426 11.092
ATOM 139 H THR 9 14.619 0.358 11.547
ATOM 140 CA THR 9 14.739 -1.767 11.602
ATOM 141 HA THR 9 15.500 -2.478 11.274
ATOM 142 CB THR 9 14.742 -1.755 13.131
ATOM 143 HB THR 9 14.479 -2.748 13.502
ATOM 144 CG2 THR 9 16.117 -1.380 13.685
ATOM 145 1HG2 THR 9 16.378 -0.372 13.381
ATOM 146 2HG2 THR 9 16.103 -1.409 14.773
ATOM 147 3HG2 THR 9 16.873 -2.075 13.317
ATOM 148 OG1 THR 9 13.801 -0.794 13.560
ATOM 149 1HG THR 9 13.767 -0.824 14.531
ATOM 150 C THR 9 13.411 -2.274 11.048
ATOM 151 O THR 9 12.835 -3.219 11.580
ATOM 152 N ALA 10 12.908 -1.672 9.968
ATOM 153 H ALA 10 13.461 -0.966 9.511
ATOM 154 CA ALA 10 11.662 -2.086 9.345
ATOM 155 HA ALA 10 10.932 -2.263 10.134
ATOM 156 CB ALA 10 11.129 -0.953 8.465
ATOM 157 1HB ALA 10 11.839 -0.724 7.670
ATOM 158 2HB ALA 10 10.187 -1.265 8.014
ATOM 159 3HB ALA 10 10.954 -0.061 9.066
ATOM 160 C ALA 10 11.904 -3.365 8.526
ATOM 161 O ALA 10 12.668 -3.302 7.554
ATOM 162 N PRO 11 11.245 -4.498 8.843
ATOM 163 CD PRO 11 10.345 -4.674 9.971
ATOM 164 2HD PRO 11 9.501 -3.990 9.890
ATOM 165 3HD PRO 11 10.870 -4.495 10.907
ATOM 166 CG PRO 11 9.848 -6.113 9.944
ATOM 167 2HG PRO 11 8.779 -6.125 9.730
ATOM 168 3HG PRO 11 10.044 -6.598 10.902
ATOM 169 CB PRO 11 10.618 -6.812 8.823
ATOM 170 2HB PRO 11 9.922 -7.345 8.173
ATOM 171 3HB PRO 11 11.336 -7.517 9.244
ATOM 172 CA PRO 11 11.369 -5.721 8.054
ATOM 173 HA PRO 11 12.424 -5.989 7.988
ATOM 174 C PRO 11 10.820 -5.578 6.626
ATOM 175 O PRO 11 11.075 -6.438 5.785
ATOM 176 N ASN 12 10.078 -4.502 6.346
ATOM 177 H ASN 12 9.922 -3.824 7.079
ATOM 178 CA ASN 12 9.513 -4.191 5.032
ATOM 179 HA ASN 12 9.689 -5.021 4.349
ATOM 180 CB ASN 12 7.997 -4.015 5.202
ATOM 181 2HB ASN 12 7.805 -3.245 5.952
ATOM 182 3HB ASN 12 7.554 -3.687 4.262
ATOM 183 CG ASN 12 7.324 -5.325 5.610
ATOM 184 OD1 ASN 12 7.712 -6.415 5.203
ATOM 185 ND2 ASN 12 6.290 -5.265 6.427
ATOM 186 1HD2 ASN 12 5.851 -6.128 6.709
ATOM 187 2HD2 ASN 12 5.953 -4.374 6.756
ATOM 188 C ASN 12 10.167 -2.964 4.375
ATOM 189 O ASN 12 9.728 -2.538 3.300
ATOM 190 N GLY 13 11.206 -2.399 5.008
ATOM 191 H GLY 13 11.520 -2.804 5.882
ATOM 192 CA GLY 13 11.778 -1.123 4.611
ATOM 193 2HA GLY 13 12.715 -0.950 5.144
ATOM 194 3HA GLY 13 11.974 -1.134 3.537
ATOM 195 C GLY 13 10.802 0.018 4.937
ATOM 196 O GLY 13 9.681 -0.223 5.427
ATOM 197 N LEU 14 11.277 1.252 4.666
ATOM 198 H LEU 14 12.097 1.281 4.088
ATOM 199 CA LEU 14 10.419 2.406 4.780
ATOM 200 HA LEU 14 9.750 2.246 5.672
ATOM 201 CB LEU 14 11.290 3.681 5.034
ATOM 202 2HB LEU 14 12.226 3.401 5.557
ATOM 203 3HB LEU 14 11.593 4.073 4.039
ATOM 204 CG LEU 14 10.550 4.780 5.820
ATOM 205 HG LEU 14 9.453 4.712 5.580
ATOM 206 CD1 LEU 14 10.683 4.560 7.332
ATOM 207 1HD1 LEU 14 11.742 4.600 7.650
ATOM 208 2HD1 LEU 14 10.110 5.320 7.900
ATOM 209 3HD1 LEU 14 10.286 3.569 7.642
ATOM 210 CD2 LEU 14 11.024 6.226 5.365
ATOM 211 1HD2 LEU 14 10.831 6.329 4.287
ATOM 212 2HD2 LEU 14 10.429 6.955 5.938
ATOM 213 3HD2 LEU 14 12.093 6.293 5.615
ATOM 214 C LEU 14 9.540 2.583 3.521
ATOM 215 O LEU 14 9.844 3.163 2.495
ATOM 216 N H1D 15 8.215 2.050 3.595
ATOM 217 H H1D 15 7.964 1.478 4.366
ATOM 218 CA H1D 15 7.215 2.177 2.555
ATOM 219 HA H1D 15 7.716 2.393 1.556
ATOM 220 CB H1D 15 6.464 0.821 2.355
ATOM 221 2HB H1D 15 6.018 0.906 1.336
ATOM 222 3HB H1D 15 7.205 -0.008 2.230
ATOM 223 CG H1D 15 5.447 0.349 3.373
ATOM 224 ND1 H1D 15 4.069 0.361 3.126
ATOM 225 CE1 H1D 15 3.444 -0.232 4.258
ATOM 226 1HE H1D 15 2.381 -0.283 4.365
ATOM 227 NE2 H1D 15 4.417 -0.751 5.189
ATOM 228 2HE H1D 15 4.224 -0.293 6.101
ATOM 229 CD2 H1D 15 5.654 -0.174 4.653
ATOM 230 2HD H1D 15 6.522 -0.159 5.301
ATOM 231 P H1D 15 3.164 1.139 1.727
ATOM 232 O1P H1D 15 3.761 0.366 0.602
ATOM 233 O2P H1D 15 1.789 0.794 2.191
ATOM 234 O3P H1D 15 3.646 2.541 1.903
ATOM 235 H1P H1D 15 3.167 -0.314 0.309
ATOM 236 C H1D 15 6.287 3.385 2.857
ATOM 237 O H1D 15 6.530 4.218 3.721
ATOM 238 N THR 16 5.265 3.648 1.884
ATOM 239 H THR 16 4.889 2.777 1.577
ATOM 240 CA THR 16 4.193 4.619 2.161
ATOM 241 HA THR 16 4.701 5.599 1.829
ATOM 242 CB THR 16 2.936 4.469 1.183
ATOM 243 HB THR 16 2.279 3.679 1.630
ATOM 244 CG2 THR 16 2.034 5.729 1.172
ATOM 245 1HG2 THR 16 2.573 6.648 0.842
ATOM 246 2HG2 THR 16 1.144 5.510 0.545
ATOM 247 3HG2 THR 16 1.631 5.857 2.205
ATOM 248 OG1 THR 16 3.373 4.176 -0.102
ATOM 249 1HG THR 16 2.755 3.660 -0.610
ATOM 250 C THR 16 3.714 4.840 3.594
ATOM 251 O THR 16 3.655 5.937 4.109
ATOM 252 N ARG 17 3.132 3.753 4.342
ATOM 253 H ARG 17 3.379 2.828 4.084
ATOM 254 CA ARG 17 2.759 3.850 5.751
ATOM 255 HA ARG 17 1.830 4.505 5.726
ATOM 256 CB ARG 17 2.279 2.492 6.308
ATOM 257 2HB ARG 17 1.290 2.213 5.886
ATOM 258 3HB ARG 17 2.968 1.670 6.041
ATOM 259 CG ARG 17 2.194 2.428 7.849
ATOM 260 2HG ARG 17 2.117 1.347 8.093
ATOM 261 3HG ARG 17 3.150 2.712 8.339
ATOM 262 CD ARG 17 0.986 3.236 8.426
ATOM 263 2HD ARG 17 0.899 4.176 7.823
ATOM 264 3HD ARG 17 0.090 2.607 8.199
ATOM 265 NE ARG 17 0.965 3.608 9.838
ATOM 266 HE ARG 17 1.517 4.467 9.942
ATOM 267 CZ ARG 17 1.509 2.659 10.789
ATOM 268 NH1 ARG 17 1.088 1.268 10.701
ATOM 269 1HH1 ARG 17 1.150 0.970 9.734
ATOM 270 2HH1 ARG 17 1.851 0.715 11.113
ATOM 271 NH2 ARG 17 1.505 3.120 12.170
ATOM 272 1HH2 ARG 17 1.989 4.018 12.147
ATOM 273 2HH2 ARG 17 2.186 2.531 12.645
ATOM 274 C ARG 17 3.798 4.546 6.680
ATOM 275 O ARG 17 3.482 5.615 7.189
ATOM 276 N PRO 18 4.993 3.958 6.903
ATOM 277 CD PRO 18 5.423 2.646 6.459
ATOM 278 2HD PRO 18 5.199 2.498 5.407
ATOM 279 3HD PRO 18 4.956 1.873 7.069
ATOM 280 CG PRO 18 6.923 2.597 6.671
ATOM 281 2HG PRO 18 7.407 2.947 5.770
ATOM 282 3HG PRO 18 7.262 1.596 6.936
ATOM 283 CB PRO 18 7.197 3.609 7.769
ATOM 284 2HB PRO 18 8.101 4.156 7.530
ATOM 285 3HB PRO 18 7.296 3.111 8.731
ATOM 286 CA PRO 18 5.999 4.557 7.765
ATOM 287 HA PRO 18 5.605 4.642 8.778
ATOM 288 C PRO 18 6.414 5.944 7.276
ATOM 289 O PRO 18 6.682 6.803 8.107
ATOM 290 N ALA 19 6.417 6.188 5.958
ATOM 291 H ALA 19 6.225 5.435 5.311
ATOM 292 CA ALA 19 6.713 7.499 5.386
ATOM 293 HA ALA 19 7.708 7.804 5.711
ATOM 294 CB ALA 19 6.692 7.412 3.859
ATOM 295 1HB ALA 19 5.709 7.105 3.511
ATOM 296 2HB ALA 19 6.897 8.399 3.443
ATOM 297 3HB ALA 19 7.442 6.707 3.505
ATOM 298 C ALA 19 5.719 8.567 5.839
ATOM 299 O ALA 19 6.139 9.646 6.256
ATOM 300 N ALA 20 4.415 8.271 5.796
ATOM 301 H ALA 20 4.128 7.386 5.399
ATOM 302 CA ALA 20 3.381 9.182 6.274
ATOM 303 HA ALA 20 3.407 10.089 5.667
ATOM 304 CB ALA 20 2.001 8.531 6.137
ATOM 305 1HB ALA 20 1.945 7.624 6.738
ATOM 306 2HB ALA 20 1.241 9.229 6.493
ATOM 307 3HB ALA 20 1.801 8.290 5.092
ATOM 308 C ALA 20 3.652 9.595 7.718
ATOM 309 O ALA 20 3.585 10.779 8.019
ATOM 310 N GLN 21 4.045 8.664 8.590
ATOM 311 H GLN 21 4.135 7.708 8.266
ATOM 312 CA GLN 21 4.426 9.001 9.963
ATOM 313 HA GLN 21 3.650 9.621 10.410
ATOM 314 CB GLN 21 4.569 7.726 10.790
ATOM 315 2HB GLN 21 5.259 7.038 10.298
ATOM 316 3HB GLN 21 4.978 7.977 11.770
ATOM 317 CG GLN 21 3.212 7.048 10.982
ATOM 318 2HG GLN 21 2.541 7.710 11.530
ATOM 319 3HG GLN 21 2.761 6.812 10.017
ATOM 320 CD GLN 21 3.417 5.759 11.752
ATOM 321 OE1 GLN 21 3.823 4.757 11.187
ATOM 322 NE2 GLN 21 3.196 5.748 13.052
ATOM 323 1HE2 GLN 21 2.873 6.578 13.524
ATOM 324 2HE2 GLN 21 3.325 4.887 13.557
ATOM 325 C GLN 21 5.726 9.805 10.019
ATOM 326 O GLN 21 5.815 10.768 10.782
ATOM 327 N PHE 22 6.712 9.446 9.192
ATOM 328 H PHE 22 6.573 8.643 8.587
ATOM 329 CA PHE 22 7.996 10.129 9.131
ATOM 330 HA PHE 22 8.448 10.094 10.122
ATOM 331 CB PHE 22 8.930 9.411 8.146
ATOM 332 2HB PHE 22 9.005 8.354 8.407
ATOM 333 3HB PHE 22 8.539 9.473 7.131
ATOM 334 CG PHE 22 10.306 10.029 8.169
ATOM 335 CD1 PHE 22 11.251 9.581 9.108
ATOM 336 HD1 PHE 22 11.007 8.763 9.772
ATOM 337 CE1 PHE 22 12.507 10.205 9.189
ATOM 338 HE1 PHE 22 13.238 9.852 9.903
ATOM 339 CZ PHE 22 12.823 11.266 8.323
ATOM 340 HZ PHE 22 13.798 11.729 8.373
ATOM 341 CE2 PHE 22 11.872 11.723 7.395
ATOM 342 HE2 PHE 22 12.107 12.546 6.738
ATOM 343 CD2 PHE 22 10.612 11.110 7.320
ATOM 344 HD2 PHE 22 9.875 11.482 6.621
ATOM 345 C PHE 22 7.823 11.604 8.750
ATOM 346 O PHE 22 8.261 12.495 9.483
ATOM 347 N VAL 23 7.153 11.862 7.625
ATOM 348 H VAL 23 6.781 11.069 7.097
ATOM 349 CA VAL 23 6.909 13.226 7.143
ATOM 350 HA VAL 23 7.865 13.753 7.131
ATOM 351 CB VAL 23 6.318 13.238 5.720
ATOM 352 HB VAL 23 5.433 12.603 5.692
ATOM 353 CG1 VAL 23 5.909 14.657 5.286
ATOM 354 1HG1 VAL 23 6.748 15.336 5.382
ATOM 355 2HG1 VAL 23 5.555 14.658 4.257
ATOM 356 3HG1 VAL 23 5.112 15.033 5.923
ATOM 357 CG2 VAL 23 7.353 12.680 4.742
ATOM 358 1HG2 VAL 23 7.619 11.655 4.998
ATOM 359 2HG2 VAL 23 6.959 12.703 3.727
ATOM 360 3HG2 VAL 23 8.251 13.287 4.799
ATOM 361 C VAL 23 5.971 13.962 8.088
ATOM 362 O VAL 23 6.181 15.141 8.349
ATOM 363 N LYS 24 4.957 13.284 8.634
ATOM 364 H LYS 24 4.813 12.306 8.397
ATOM 365 CA LYS 24 4.023 13.920 9.558
ATOM 366 HA LYS 24 3.533 14.750 9.046
ATOM 367 CB LYS 24 2.962 12.910 9.983
ATOM 368 2HB LYS 24 2.410 12.586 9.102
ATOM 369 3HB LYS 24 3.447 12.051 10.452
ATOM 370 CG LYS 24 1.978 13.549 10.963
ATOM 371 2HG LYS 24 2.456 13.677 11.936
ATOM 372 3HG LYS 24 1.674 14.526 10.585
ATOM 373 CD LYS 24 0.738 12.677 11.130
ATOM 374 2HD LYS 24 0.093 13.150 11.872
ATOM 375 3HD LYS 24 0.206 12.627 10.177
ATOM 376 CE LYS 24 1.130 11.262 11.576
ATOM 377 2HE LYS 24 1.530 10.724 10.711
ATOM 378 3HE LYS 24 1.926 11.330 12.325
ATOM 379 NZ LYS 24 -0.037 10.540 12.138
ATOM 380 1HZ LYS 24 -0.888 11.059 11.977
ATOM 381 2HZ LYS 24 -0.145 9.630 11.713
ATOM 382 3HZ LYS 24 0.068 10.415 13.136
ATOM 383 C LYS 24 4.742 14.487 10.782
ATOM 384 O LYS 24 4.498 15.634 11.157
ATOM 385 N GLU 25 5.638 13.698 11.381
ATOM 386 H GLU 25 5.782 12.754 11.034
ATOM 387 CA GLU 25 6.399 14.161 12.532
ATOM 388 HA GLU 25 5.683 14.530 13.268
ATOM 389 CB GLU 25 7.195 13.004 13.146
ATOM 390 2HB GLU 25 6.556 12.127 13.255
ATOM 391 3HB GLU 25 8.019 12.737 12.483
ATOM 392 CG GLU 25 7.741 13.409 14.523
ATOM 393 2HG GLU 25 8.423 12.636 14.876
ATOM 394 3HG GLU 25 8.324 14.327 14.421
ATOM 395 CD GLU 25 6.623 13.618 15.565
ATOM 396 OE1 GLU 25 5.523 13.027 15.435
ATOM 397 OE2 GLU 25 6.846 14.368 16.541
ATOM 398 C GLU 25 7.332 15.317 12.150
ATOM 399 O GLU 25 7.411 16.304 12.880
ATOM 400 N ALA 26 8.001 15.229 10.993
ATOM 401 H ALA 26 7.894 14.397 10.423
ATOM 402 CA ALA 26 8.938 16.258 10.544
ATOM 403 HA ALA 26 9.670 16.428 11.336
ATOM 404 CB ALA 26 9.656 15.783 9.284
ATOM 405 1HB ALA 26 8.931 15.604 8.488
ATOM 406 2HB ALA 26 10.342 16.567 8.962
ATOM 407 3HB ALA 26 10.215 14.871 9.491
ATOM 408 C ALA 26 8.258 17.598 10.266
ATOM 409 O ALA 26 8.715 18.622 10.766
ATOM 410 N LYS 27 7.145 17.601 9.521
ATOM 411 H LYS 27 6.833 16.726 9.116
ATOM 412 CA LYS 27 6.335 18.805 9.283
ATOM 413 HA LYS 27 6.958 19.548 8.782
ATOM 414 CB LYS 27 5.140 18.463 8.383
ATOM 415 2HB LYS 27 4.607 17.598 8.783
ATOM 416 3HB LYS 27 4.454 19.313 8.373
ATOM 417 CG LYS 27 5.580 18.198 6.943
ATOM 418 2HG LYS 27 6.091 19.081 6.560
ATOM 419 3HG LYS 27 6.269 17.354 6.913
ATOM 420 CD LYS 27 4.351 17.887 6.080
ATOM 421 2HD LYS 27 3.891 16.964 6.439
ATOM 422 3HD LYS 27 3.615 18.689 6.168
ATOM 423 CE LYS 27 4.768 17.718 4.616
ATOM 424 2HE LYS 27 5.717 17.174 4.584
ATOM 425 3HE LYS 27 4.021 17.108 4.099
ATOM 426 NZ LYS 27 4.896 19.037 3.943
ATOM 427 1HZ LYS 27 5.444 19.680 4.497
ATOM 428 2HZ LYS 27 5.359 18.946 3.043
ATOM 429 3HZ LYS 27 3.988 19.454 3.792
ATOM 430 C LYS 27 5.827 19.458 10.579
ATOM 431 O LYS 27 5.386 20.610 10.550
ATOM 432 N GLY 28 5.909 18.754 11.714
ATOM 433 H GLY 28 6.323 17.830 11.671
ATOM 434 CA GLY 28 5.602 19.302 13.031
ATOM 435 2HA GLY 28 4.612 19.756 12.998
ATOM 436 3HA GLY 28 5.625 18.497 13.765
ATOM 437 C GLY 28 6.603 20.377 13.467
ATOM 438 O GLY 28 6.225 21.284 14.207
ATOM 439 N PHE 29 7.849 20.315 12.985
ATOM 440 H PHE 29 8.086 19.568 12.341
ATOM 441 CA PHE 29 8.889 21.309 13.244
ATOM 442 HA PHE 29 8.621 21.891 14.128
ATOM 443 CB PHE 29 10.212 20.591 13.537
ATOM 444 2HB PHE 29 10.550 20.091 12.631
ATOM 445 3HB PHE 29 10.972 21.322 13.813
ATOM 446 CG PHE 29 10.083 19.577 14.651
ATOM 447 CD1 PHE 29 9.914 20.018 15.975
ATOM 448 HD1 PHE 29 9.895 21.074 16.191
ATOM 449 CE1 PHE 29 9.739 19.090 17.013
ATOM 450 HE1 PHE 29 9.612 19.437 18.029
ATOM 451 CZ PHE 29 9.709 17.714 16.723
ATOM 452 HZ PHE 29 9.561 16.999 17.520
ATOM 453 CE2 PHE 29 9.848 17.272 15.395
ATOM 454 HE2 PHE 29 9.799 16.217 15.167
ATOM 455 CD2 PHE 29 10.037 18.202 14.358
ATOM 456 HD2 PHE 29 10.124 17.862 13.336
ATOM 457 C PHE 29 9.030 22.261 12.053
ATOM 458 O PHE 29 8.946 21.839 10.895
ATOM 459 N THR 30 9.279 23.544 12.335
ATOM 460 H THR 30 9.297 23.838 13.303
ATOM 461 CA THR 30 9.507 24.563 11.294
ATOM 462 HA THR 30 8.947 24.286 10.401
ATOM 463 CB THR 30 9.025 25.940 11.755
ATOM 464 HB THR 30 9.743 26.353 12.468
ATOM 465 CG2 THR 30 8.861 26.895 10.569
ATOM 466 1HG2 THR 30 8.146 26.483 9.856
ATOM 467 2HG2 THR 30 8.517 27.866 10.919
ATOM 468 3HG2 THR 30 9.812 27.049 10.063
ATOM 469 OG1 THR 30 7.762 25.804 12.374
ATOM 470 1HG THR 30 7.492 26.676 12.713
ATOM 471 C THR 30 10.975 24.642 10.900
ATOM 472 O THR 30 11.307 25.149 9.831
ATOM 473 N SER 31 11.865 24.136 11.752
ATOM 474 H SER 31 11.524 23.646 12.562
ATOM 475 CA SER 31 13.285 24.044 11.430
ATOM 476 HA SER 31 13.682 25.052 11.302
ATOM 477 CB SER 31 14.023 23.371 12.584
ATOM 478 2HB SER 31 14.019 24.038 13.445
ATOM 479 3HB SER 31 13.539 22.429 12.846
ATOM 480 OG SER 31 15.347 23.111 12.197
ATOM 481 HG SER 31 15.825 22.690 12.925
ATOM 482 C SER 31 13.496 23.279 10.115
ATOM 483 O SER 31 12.727 22.369 9.788
ATOM 484 N GLU 32 14.518 23.653 9.342
ATOM 485 H GLU 32 15.180 24.339 9.684
ATOM 486 CA GLU 32 14.845 22.929 8.122
ATOM 487 HA GLU 32 13.948 22.879 7.503
ATOM 488 CB GLU 32 15.936 23.663 7.350
ATOM 489 2HB GLU 32 15.627 24.699 7.210
ATOM 490 3HB GLU 32 16.863 23.633 7.925
ATOM 491 CG GLU 32 16.168 23.009 5.982
ATOM 492 2HG GLU 32 16.459 21.966 6.121
ATOM 493 3HG GLU 32 15.231 23.025 5.421
ATOM 494 CD GLU 32 17.266 23.719 5.176
ATOM 495 OE1 GLU 32 17.702 24.836 5.545
ATOM 496 OE2 GLU 32 17.700 23.159 4.143
ATOM 497 C GLU 32 15.318 21.515 8.461
ATOM 498 O GLU 32 16.189 21.338 9.312
ATOM 499 N ILE 33 14.785 20.511 7.762
ATOM 500 H ILE 33 14.103 20.727 7.047
ATOM 501 CA ILE 33 15.125 19.099 7.970
ATOM 502 HA ILE 33 16.010 19.019 8.604
ATOM 503 CB ILE 33 13.961 18.358 8.664
ATOM 504 HB ILE 33 13.084 18.417 8.014
ATOM 505 CG2 ILE 33 14.332 16.877 8.877
ATOM 506 1HG2 ILE 33 15.202 16.806 9.532
ATOM 507 2HG2 ILE 33 13.503 16.332 9.322
ATOM 508 3HG2 ILE 33 14.557 16.392 7.928
ATOM 509 CG1 ILE 33 13.608 18.999 10.022
ATOM 510 2HG1 ILE 33 14.403 18.813 10.741
ATOM 511 3HG1 ILE 33 13.513 20.071 9.915
ATOM 512 CD1 ILE 33 12.283 18.496 10.588
ATOM 513 1HD1 ILE 33 12.326 17.426 10.774
ATOM 514 2HD1 ILE 33 12.096 19.001 11.531
ATOM 515 3HD1 ILE 33 11.480 18.719 9.885
ATOM 516 C ILE 33 15.432 18.456 6.618
ATOM 517 O ILE 33 14.615 18.533 5.692
ATOM 518 N THR 34 16.573 17.771 6.535
ATOM 519 H THR 34 17.171 17.720 7.356
ATOM 520 CA THR 34 17.019 17.034 5.353
ATOM 521 HA THR 34 16.210 17.009 4.625
ATOM 522 CB THR 34 18.224 17.731 4.709
ATOM 523 HB THR 34 19.057 17.750 5.416
ATOM 524 CG2 THR 34 18.657 17.031 3.417
ATOM 525 1HG2 THR 34 17.822 16.996 2.718
ATOM 526 2HG2 THR 34 19.490 17.562 2.962
ATOM 527 3HG2 THR 34 19.000 16.021 3.631
ATOM 528 OG1 THR 34 17.850 19.050 4.372
ATOM 529 1HG THR 34 18.621 19.504 3.991
ATOM 530 C THR 34 17.369 15.610 5.750
ATOM 531 O THR 34 17.835 15.345 6.859
ATOM 532 N VAL 35 17.165 14.692 4.817
ATOM 533 H VAL 35 16.794 15.001 3.916
ATOM 534 CA VAL 35 17.539 13.282 4.951
ATOM 535 HA VAL 35 17.902 13.087 5.960
ATOM 536 CB VAL 35 16.318 12.386 4.676
ATOM 537 HB VAL 35 16.008 12.526 3.639
ATOM 538 CG1 VAL 35 16.678 10.911 4.900
ATOM 539 1HG1 VAL 35 17.007 10.767 5.931
ATOM 540 2HG1 VAL 35 15.807 10.288 4.703
ATOM 541 3HG1 VAL 35 17.476 10.605 4.224
ATOM 542 CG2 VAL 35 15.153 12.784 5.599
ATOM 543 1HG2 VAL 35 14.858 13.819 5.425
ATOM 544 2HG2 VAL 35 14.291 12.152 5.397
ATOM 545 3HG2 VAL 35 15.457 12.674 6.641
ATOM 546 C VAL 35 18.643 12.985 3.945
ATOM 547 O VAL 35 18.528 13.437 2.809
ATOM 548 N THR 36 19.671 12.218 4.327
ATOM 549 H THR 36 19.693 11.883 5.287
ATOM 550 CA THR 36 20.780 11.830 3.442
ATOM 551 HA THR 36 20.563 12.122 2.418
ATOM 552 CB THR 36 22.071 12.545 3.861
ATOM 553 HB THR 36 22.311 12.287 4.895
ATOM 554 CG2 THR 36 23.242 12.165 2.951
ATOM 555 1HG2 THR 36 23.017 12.437 1.919
ATOM 556 2HG2 THR 36 24.145 12.681 3.276
ATOM 557 3HG2 THR 36 23.430 11.093 3.006
ATOM 558 OG1 THR 36 21.876 13.940 3.748
ATOM 559 1HG THR 36 22.669 14.391 4.087
ATOM 560 C THR 36 20.963 10.321 3.493
ATOM 561 O THR 36 21.110 9.749 4.569
ATOM 562 N SER 37 20.990 9.669 2.337
ATOM 563 H SER 37 20.813 10.180 1.475
ATOM 564 CA SER 37 21.197 8.226 2.203
ATOM 565 HA SER 37 21.682 7.834 3.096
ATOM 566 CB SER 37 19.841 7.523 2.061
ATOM 567 2HB SER 37 19.301 7.603 3.004
ATOM 568 3HB SER 37 19.257 8.017 1.280
ATOM 569 OG SER 37 20.023 6.149 1.741
ATOM 570 HG SER 37 19.161 5.749 1.526
ATOM 571 C SER 37 22.090 7.915 0.994
ATOM 572 O SER 37 21.675 8.066 -0.156
ATOM 573 N ASN 38 23.331 7.476 1.239
ATOM 574 H ASN 38 23.622 7.370 2.202
ATOM 575 CA ASN 38 24.243 6.964 0.202
ATOM 576 HA ASN 38 25.234 6.871 0.650
ATOM 577 CB ASN 38 23.782 5.563 -0.242
ATOM 578 2HB ASN 38 22.752 5.618 -0.599
ATOM 579 3HB ASN 38 24.401 5.224 -1.073
ATOM 580 CG ASN 38 23.886 4.519 0.861
ATOM 581 OD1 ASN 38 24.630 4.656 1.827
ATOM 582 ND2 ASN 38 23.155 3.428 0.739
ATOM 583 1HD2 ASN 38 23.213 2.728 1.462
ATOM 584 2HD2 ASN 38 22.543 3.312 -0.054
ATOM 585 C ASN 38 24.405 7.912 -1.005
ATOM 586 O ASN 38 24.217 7.512 -2.159
ATOM 587 N GLY 39 24.700 9.194 -0.758
ATOM 588 H GLY 39 24.818 9.493 0.202
ATOM 589 CA GLY 39 24.864 10.181 -1.834
ATOM 590 2HA GLY 39 25.517 10.988 -1.506
ATOM 591 3HA GLY 39 25.306 9.684 -2.699
ATOM 592 C GLY 39 23.555 10.802 -2.323
ATOM 593 O GLY 39 23.598 11.801 -3.040
ATOM 594 N LYS 40 22.398 10.250 -1.949
ATOM 595 H LYS 40 22.408 9.421 -1.361
ATOM 596 CA LYS 40 21.087 10.779 -2.313
ATOM 597 HA LYS 40 21.185 11.557 -3.071
ATOM 598 CB LYS 40 20.238 9.649 -2.898
ATOM 599 2HB LYS 40 20.207 8.801 -2.211
ATOM 600 3HB LYS 40 19.227 10.022 -3.005
ATOM 601 CG LYS 40 20.780 9.195 -4.264
ATOM 602 2HG LYS 40 20.835 10.049 -4.943
ATOM 603 3HG LYS 40 21.790 8.807 -4.137
ATOM 604 CD LYS 40 19.891 8.098 -4.871
ATOM 605 2HD LYS 40 20.525 7.426 -5.453
ATOM 606 3HD LYS 40 19.440 7.504 -4.073
ATOM 607 CE LYS 40 18.793 8.646 -5.803
ATOM 608 2HE LYS 40 19.250 8.865 -6.773
ATOM 609 3HE LYS 40 18.040 7.866 -5.956
ATOM 610 NZ LYS 40 18.141 9.875 -5.280
ATOM 611 1HZ LYS 40 18.839 10.558 -5.017
ATOM 612 2HZ LYS 40 17.544 10.303 -5.972
ATOM 613 3HZ LYS 40 17.577 9.656 -4.470
ATOM 614 C LYS 40 20.415 11.402 -1.093
ATOM 615 O LYS 40 20.191 10.739 -0.085
ATOM 616 N SER 41 20.074 12.678 -1.164
ATOM 617 H SER 41 20.280 13.211 -1.996
ATOM 618 CA SER 41 19.418 13.394 -0.074
ATOM 619 HA SER 41 19.109 12.680 0.688
ATOM 620 CB SER 41 20.407 14.389 0.555
ATOM 621 2HB SER 41 19.942 14.880 1.411
ATOM 622 3HB SER 41 21.285 13.844 0.906
ATOM 623 OG SER 41 20.809 15.368 -0.394
ATOM 624 HG SER 41 21.398 16.014 0.043
ATOM 625 C SER 41 18.156 14.105 -0.572
ATOM 626 O SER 41 18.079 14.533 -1.728
ATOM 627 N ALA 42 17.153 14.224 0.298
ATOM 628 H ALA 42 17.270 13.863 1.240
ATOM 629 CA ALA 42 15.886 14.878 -0.005
ATOM 630 HA ALA 42 16.053 15.625 -0.783
ATOM 631 CB ALA 42 14.869 13.858 -0.535
ATOM 632 1HB ALA 42 14.573 13.169 0.253
ATOM 633 2HB ALA 42 13.966 14.370 -0.855
ATOM 634 3HB ALA 42 15.284 13.308 -1.382
ATOM 635 C ALA 42 15.343 15.600 1.227
ATOM 636 O ALA 42 15.795 15.398 2.360
ATOM 637 N SER 43 14.337 16.428 0.993
ATOM 638 H SER 43 13.980 16.501 0.054
ATOM 639 CA SER 43 13.659 17.178 2.044
ATOM 640 HA SER 43 14.380 17.467 2.810
ATOM 641 CB SER 43 13.055 18.453 1.449
ATOM 642 2HB SER 43 12.310 18.182 0.699
ATOM 643 3HB SER 43 12.572 19.020 2.244
ATOM 644 OG SER 43 14.072 19.233 0.833
ATOM 645 HG SER 43 13.768 20.152 0.706
ATOM 646 C SER 43 12.562 16.325 2.683
ATOM 647 O SER 43 11.777 15.693 1.974
ATOM 648 N ALA 44 12.451 16.334 4.016
ATOM 649 H ALA 44 13.075 16.908 4.570
ATOM 650 CA ALA 44 11.405 15.573 4.705
ATOM 651 HA ALA 44 11.288 14.608 4.211
ATOM 652 CB ALA 44 11.812 15.335 6.155
ATOM 653 1HB ALA 44 11.917 16.290 6.671
ATOM 654 2HB ALA 44 11.030 14.751 6.646
ATOM 655 3HB ALA 44 12.749 14.782 6.191
ATOM 656 C ALA 44 10.042 16.257 4.658
ATOM 657 O ALA 44 9.028 15.608 4.849
ATOM 658 N LYS 45 9.985 17.552 4.354
ATOM 659 H LYS 45 10.851 18.030 4.150
ATOM 660 CA LYS 45 8.725 18.282 4.165
ATOM 661 HA LYS 45 7.996 17.897 4.878
ATOM 662 CB LYS 45 8.954 19.764 4.485
ATOM 663 2HB LYS 45 8.008 20.303 4.391
ATOM 664 3HB LYS 45 9.304 19.863 5.514
ATOM 665 CG LYS 45 9.974 20.378 3.524
ATOM 666 2HG LYS 45 10.915 19.830 3.562
ATOM 667 3HG LYS 45 9.571 20.314 2.514
ATOM 668 CD LYS 45 10.247 21.833 3.898
ATOM 669 2HD LYS 45 9.304 22.375 3.993
ATOM 670 3HD LYS 45 10.760 21.860 4.862
ATOM 671 CE LYS 45 11.121 22.508 2.835
ATOM 672 2HE LYS 45 11.289 23.543 3.143
ATOM 673 3HE LYS 45 12.095 22.007 2.797
ATOM 674 NZ LYS 45 10.470 22.477 1.496
ATOM 675 1HZ LYS 45 9.471 22.614 1.581
ATOM 676 2HZ LYS 45 10.835 23.200 0.892
ATOM 677 3HZ LYS 45 10.614 21.584 1.044
ATOM 678 C LYS 45 8.112 18.055 2.772
ATOM 679 O LYS 45 7.203 18.779 2.368
ATOM 680 N SER 46 8.597 17.061 2.039
ATOM 681 H SER 46 9.329 16.484 2.432
ATOM 682 CA SER 46 8.198 16.802 0.664
ATOM 683 HA SER 46 7.189 17.173 0.481
ATOM 684 CB SER 46 9.147 17.524 -0.295
ATOM 685 2HB SER 46 10.159 17.140 -0.152
ATOM 686 3HB SER 46 8.827 17.318 -1.318
ATOM 687 OG SER 46 9.146 18.927 -0.059
ATOM 688 HG SER 46 9.686 19.373 -0.737
ATOM 689 C SER 46 8.211 15.303 0.397
ATOM 690 O SER 46 9.249 14.728 0.058
ATOM 691 N LEU 47 7.042 14.663 0.506
ATOM 692 H LEU 47 6.216 15.164 0.807
ATOM 693 CA LEU 47 6.927 13.254 0.156
ATOM 694 HA LEU 47 7.600 12.702 0.807
ATOM 695 CB LEU 47 5.496 12.757 0.409
ATOM 696 2HB LEU 47 5.272 12.846 1.474
ATOM 697 3HB LEU 47 4.794 13.384 -0.145
ATOM 698 CG LEU 47 5.311 11.287 -0.025
ATOM 699 HG LEU 47 5.421 11.219 -1.110
ATOM 700 CD1 LEU 47 6.328 10.345 0.645
ATOM 701 1HD1 LEU 47 6.230 10.397 1.728
ATOM 702 2HD1 LEU 47 6.157 9.325 0.312
ATOM 703 3HD1 LEU 47 7.350 10.601 0.376
ATOM 704 CD2 LEU 47 3.896 10.826 0.328
ATOM 705 1HD2 LEU 47 3.164 11.469 -0.161
ATOM 706 2HD2 LEU 47 3.752 9.800 -0.013
ATOM 707 3HD2 LEU 47 3.754 10.870 1.408
ATOM 708 C LEU 47 7.389 13.000 -1.283
ATOM 709 O LEU 47 8.070 12.010 -1.528
ATOM 710 N PHE 48 7.103 13.904 -2.221
ATOM 711 H PHE 48 6.583 14.730 -1.960
ATOM 712 CA PHE 48 7.518 13.730 -3.614
ATOM 713 HA PHE 48 7.017 12.850 -4.018
ATOM 714 CB PHE 48 7.131 14.964 -4.429
ATOM 715 2HB PHE 48 7.616 15.844 -4.001
ATOM 716 3HB PHE 48 7.513 14.841 -5.443
ATOM 717 CG PHE 48 5.645 15.200 -4.509
ATOM 718 CD1 PHE 48 4.810 14.222 -5.081
ATOM 719 HD1 PHE 48 5.230 13.299 -5.459
ATOM 720 CE1 PHE 48 3.426 14.447 -5.164
ATOM 721 HE1 PHE 48 2.785 13.697 -5.607
ATOM 722 CZ PHE 48 2.881 15.649 -4.678
ATOM 723 HZ PHE 48 1.817 15.826 -4.750
ATOM 724 CE2 PHE 48 3.717 16.622 -4.101
ATOM 725 HE2 PHE 48 3.299 17.546 -3.727
ATOM 726 CD2 PHE 48 5.100 16.396 -4.014
ATOM 727 HD2 PHE 48 5.742 17.146 -3.572
ATOM 728 C PHE 48 9.022 13.508 -3.738
ATOM 729 O PHE 48 9.470 12.528 -4.329
ATOM 730 N LYS 49 9.807 14.399 -3.133
ATOM 731 H LYS 49 9.380 15.167 -2.634
ATOM 732 CA LYS 49 11.264 14.312 -3.171
ATOM 733 HA LYS 49 11.587 14.108 -4.195
ATOM 734 CB LYS 49 11.851 15.650 -2.725
ATOM 735 2HB LYS 49 11.440 15.901 -1.745
ATOM 736 3HB LYS 49 12.934 15.554 -2.633
ATOM 737 CG LYS 49 11.540 16.744 -3.757
ATOM 738 2HG LYS 49 12.289 16.717 -4.550
ATOM 739 3HG LYS 49 10.562 16.586 -4.211
ATOM 740 CD LYS 49 11.528 18.121 -3.103
ATOM 741 2HD LYS 49 11.200 18.852 -3.843
ATOM 742 3HD LYS 49 10.813 18.121 -2.286
ATOM 743 CE LYS 49 12.916 18.494 -2.580
ATOM 744 2HE LYS 49 13.223 17.783 -1.807
ATOM 745 3HE LYS 49 13.627 18.416 -3.407
ATOM 746 NZ LYS 49 12.909 19.874 -2.039
ATOM 747 1HZ LYS 49 12.150 20.415 -2.430
ATOM 748 2HZ LYS 49 12.798 19.858 -1.037
ATOM 749 3HZ LYS 49 13.775 20.349 -2.253
ATOM 750 C LYS 49 11.792 13.174 -2.302
ATOM 751 O LYS 49 12.883 12.689 -2.558
ATOM 752 N LEU 50 11.044 12.702 -1.300
ATOM 753 H LEU 50 10.159 13.155 -1.098
ATOM 754 CA LEU 50 11.469 11.547 -0.507
ATOM 755 HA LEU 50 12.510 11.683 -0.219
ATOM 756 CB LEU 50 10.584 11.365 0.718
ATOM 757 2HB LEU 50 9.548 11.534 0.432
ATOM 758 3HB LEU 50 10.663 10.333 1.070
ATOM 759 CG LEU 50 10.989 12.299 1.850
ATOM 760 HG LEU 50 11.066 13.312 1.464
ATOM 761 CD1 LEU 50 9.887 12.239 2.895
ATOM 762 1HD1 LEU 50 9.764 11.220 3.263
ATOM 763 2HD1 LEU 50 10.142 12.893 3.721
ATOM 764 3HD1 LEU 50 8.954 12.578 2.451
ATOM 765 CD2 LEU 50 12.326 11.881 2.479
ATOM 766 1HD2 LEU 50 13.124 11.939 1.746
ATOM 767 2HD2 LEU 50 12.572 12.554 3.297
ATOM 768 3HD2 LEU 50 12.259 10.857 2.851
ATOM 769 C LEU 50 11.415 10.250 -1.278
ATOM 770 O LEU 50 12.335 9.456 -1.145
ATOM 771 N GLN 51 10.366 10.042 -2.072
ATOM 772 H GLN 51 9.598 10.705 -2.006
ATOM 773 CA GLN 51 10.180 8.852 -2.909
ATOM 774 HA GLN 51 9.954 7.992 -2.274
ATOM 775 CB GLN 51 9.012 9.120 -3.866
ATOM 776 2HB GLN 51 9.195 10.053 -4.395
ATOM 777 3HB GLN 51 8.981 8.343 -4.629
ATOM 778 CG GLN 51 7.659 9.191 -3.135
ATOM 779 2HG GLN 51 7.758 9.804 -2.249
ATOM 780 3HG GLN 51 6.928 9.659 -3.793
ATOM 781 CD GLN 51 7.134 7.833 -2.676
ATOM 782 OE1 GLN 51 6.504 7.702 -1.637
ATOM 783 NE2 GLN 51 7.385 6.765 -3.402
ATOM 784 1HE2 GLN 51 7.919 6.843 -4.252
ATOM 785 2HE2 GLN 51 7.053 5.875 -3.067
ATOM 786 C GLN 51 11.409 8.478 -3.749
ATOM 787 O GLN 51 11.549 7.313 -4.129
ATOM 788 N THR 52 12.294 9.442 -4.033
ATOM 789 H THR 52 12.132 10.373 -3.665
ATOM 790 CA THR 52 13.527 9.245 -4.799
ATOM 791 HA THR 52 13.315 8.552 -5.611
ATOM 792 CB THR 52 13.976 10.570 -5.423
ATOM 793 HB THR 52 14.807 10.378 -6.101
ATOM 794 CG2 THR 52 12.830 11.219 -6.213
ATOM 795 1HG2 THR 52 11.968 11.432 -5.579
ATOM 796 2HG2 THR 52 13.163 12.152 -6.664
ATOM 797 3HG2 THR 52 12.520 10.534 -7.003
ATOM 798 OG1 THR 52 14.442 11.417 -4.405
ATOM 799 1HG THR 52 14.576 12.311 -4.758
ATOM 800 C THR 52 14.649 8.620 -3.969
ATOM 801 O THR 52 15.648 8.180 -4.537
ATOM 802 N LEU 53 14.505 8.560 -2.643
ATOM 803 H LEU 53 13.654 8.936 -2.242
ATOM 804 CA LEU 53 15.443 7.940 -1.715
ATOM 805 HA LEU 53 16.436 7.907 -2.164
ATOM 806 CB LEU 53 15.522 8.749 -0.409
ATOM 807 2HB LEU 53 14.582 8.659 0.140
ATOM 808 3HB LEU 53 16.311 8.319 0.209
ATOM 809 CG LEU 53 15.819 10.238 -0.620
ATOM 810 HG LEU 53 14.994 10.709 -1.158
ATOM 811 CD1 LEU 53 15.959 10.883 0.759
ATOM 812 1HD1 LEU 53 16.740 10.398 1.341
ATOM 813 2HD1 LEU 53 16.243 11.916 0.639
ATOM 814 3HD1 LEU 53 15.010 10.823 1.288
ATOM 815 CD2 LEU 53 17.108 10.436 -1.417
ATOM 816 1HD2 LEU 53 17.018 9.981 -2.400
ATOM 817 2HD2 LEU 53 17.303 11.498 -1.559
ATOM 818 3HD2 LEU 53 17.928 9.966 -0.878
ATOM 819 C LEU 53 15.002 6.511 -1.436
ATOM 820 O LEU 53 13.956 6.277 -0.828
ATOM 821 N GLY 54 15.816 5.547 -1.863
ATOM 822 H GLY 54 16.656 5.802 -2.367
ATOM 823 CA GLY 54 15.538 4.134 -1.619
ATOM 824 2HA GLY 54 14.466 3.954 -1.715
ATOM 825 3HA GLY 54 16.081 3.515 -2.331
ATOM 826 C GLY 54 15.973 3.750 -0.209
ATOM 827 O GLY 54 17.136 3.400 -0.002
ATOM 828 N LEU 55 15.056 3.824 0.761
ATOM 829 H LEU 55 14.135 4.171 0.525
ATOM 830 CA LEU 55 15.327 3.516 2.169
ATOM 831 HA LEU 55 16.405 3.525 2.349
ATOM 832 CB LEU 55 14.697 4.578 3.085
ATOM 833 2HB LEU 55 13.616 4.447 3.099
ATOM 834 3HB LEU 55 15.070 4.412 4.094
ATOM 835 CG LEU 55 15.001 6.025 2.670
ATOM 836 HG LEU 55 14.505 6.227 1.723
ATOM 837 CD1 LEU 55 14.425 6.987 3.709
ATOM 838 1HD1 LEU 55 14.885 6.812 4.683
ATOM 839 2HD1 LEU 55 14.610 8.014 3.396
ATOM 840 3HD1 LEU 55 13.350 6.834 3.780
ATOM 841 CD2 LEU 55 16.505 6.265 2.500
ATOM 842 1HD2 LEU 55 16.920 5.624 1.725
ATOM 843 2HD2 LEU 55 16.689 7.301 2.226
ATOM 844 3HD2 LEU 55 17.010 6.040 3.429
ATOM 845 C LEU 55 14.818 2.114 2.489
ATOM 846 O LEU 55 13.660 1.924 2.869
ATOM 847 N THR 56 15.675 1.119 2.277
ATOM 848 H THR 56 16.591 1.335 1.910
ATOM 849 CA THR 56 15.324 -0.289 2.491
ATOM 850 HA THR 56 14.250 -0.401 2.348
ATOM 851 CB THR 56 16.002 -1.179 1.439
ATOM 852 HB THR 56 15.682 -2.214 1.574
ATOM 853 CG2 THR 56 15.640 -0.725 0.021
ATOM 854 1HG2 THR 56 15.982 0.296 -0.156
ATOM 855 2HG2 THR 56 16.118 -1.379 -0.707
ATOM 856 3HG2 THR 56 14.560 -0.766 -0.112
ATOM 857 OG1 THR 56 17.397 -1.086 1.563
ATOM 858 1HG THR 56 17.814 -1.725 0.960
ATOM 859 C THR 56 15.590 -0.700 3.941
ATOM 860 O THR 56 15.994 0.115 4.772
ATOM 861 N GLN 57 15.321 -1.959 4.278
ATOM 862 H GLN 57 14.921 -2.573 3.587
ATOM 863 CA GLN 57 15.664 -2.511 5.590
ATOM 864 HA GLN 57 15.057 -2.008 6.348
ATOM 865 CB GLN 57 15.369 -4.007 5.608
ATOM 866 2HB GLN 57 14.320 -4.162 5.359
ATOM 867 3HB GLN 57 15.995 -4.494 4.857
ATOM 868 CG GLN 57 15.677 -4.628 6.983
ATOM 869 2HG GLN 57 16.749 -4.590 7.178
ATOM 870 3HG GLN 57 15.172 -4.063 7.767
ATOM 871 CD GLN 57 15.266 -6.090 7.073
ATOM 872 OE1 GLN 57 14.592 -6.642 6.210
ATOM 873 NE2 GLN 57 15.658 -6.774 8.127
ATOM 874 1HE2 GLN 57 16.230 -6.342 8.839
ATOM 875 2HE2 GLN 57 15.432 -7.755 8.170
ATOM 876 C GLN 57 17.149 -2.325 5.916
ATOM 877 O GLN 57 18.010 -2.408 5.037
ATOM 878 N GLY 58 17.455 -2.136 7.204
ATOM 879 H GLY 58 16.712 -2.159 7.898
ATOM 880 CA GLY 58 18.809 -1.984 7.732
ATOM 881 2HA GLY 58 18.736 -1.699 8.777
ATOM 882 3HA GLY 58 19.339 -2.932 7.673
ATOM 883 C GLY 58 19.617 -0.911 7.010
ATOM 884 O GLY 58 20.848 -0.942 7.072
ATOM 885 N THR 59 18.949 0.013 6.306
ATOM 886 H THR 59 17.939 -0.044 6.268
ATOM 887 CA THR 59 19.610 1.049 5.525
ATOM 888 HA THR 59 20.513 0.628 5.083
ATOM 889 CB THR 59 18.739 1.551 4.379
ATOM 890 HB THR 59 17.733 1.783 4.734
ATOM 891 CG2 THR 59 19.334 2.762 3.671
ATOM 892 1HG2 THR 59 20.315 2.503 3.270
ATOM 893 2HG2 THR 59 18.676 3.070 2.861
ATOM 894 3HG2 THR 59 19.433 3.590 4.368
ATOM 895 OG1 THR 59 18.763 0.511 3.442
ATOM 896 1HG THR 59 18.045 0.626 2.802
ATOM 897 C THR 59 19.953 2.142 6.493
ATOM 898 O THR 59 19.071 2.758 7.088
ATOM 899 N VAL 60 21.245 2.349 6.685
ATOM 900 H VAL 60 21.908 1.752 6.209
ATOM 901 CA VAL 60 21.730 3.389 7.584
ATOM 902 HA VAL 60 21.077 3.400 8.459
ATOM 903 CB VAL 60 23.165 3.140 8.067
ATOM 904 HB VAL 60 23.854 3.257 7.230
ATOM 905 CG1 VAL 60 23.505 4.159 9.165
ATOM 906 1HG1 VAL 60 22.818 4.047 10.007
ATOM 907 2HG1 VAL 60 24.526 4.000 9.508
ATOM 908 3HG1 VAL 60 23.422 5.176 8.778
ATOM 909 CG2 VAL 60 23.305 1.714 8.614
ATOM 910 1HG2 VAL 60 23.085 0.975 7.843
ATOM 911 2HG2 VAL 60 24.320 1.550 8.971
ATOM 912 3HG2 VAL 60 22.600 1.581 9.425
ATOM 913 C VAL 60 21.632 4.719 6.854
ATOM 914 O VAL 60 22.326 4.959 5.867
ATOM 915 N VAL 61 20.748 5.567 7.355
ATOM 916 H VAL 61 20.214 5.259 8.163
ATOM 917 CA VAL 61 20.493 6.911 6.824
ATOM 918 HA VAL 61 21.018 7.043 5.876
ATOM 919 CB VAL 61 18.989 7.117 6.575
ATOM 920 HB VAL 61 18.842 8.076 6.074
ATOM 921 CG1 VAL 61 18.440 6.007 5.672
ATOM 922 1HG1 VAL 61 18.556 5.035 6.143
ATOM 923 2HG1 VAL 61 17.376 6.165 5.516
ATOM 924 3HG1 VAL 61 18.973 6.003 4.722
ATOM 925 CG2 VAL 61 18.204 7.122 7.890
ATOM 926 1HG2 VAL 61 18.529 7.937 8.537
ATOM 927 2HG2 VAL 61 17.152 7.260 7.662
ATOM 928 3HG2 VAL 61 18.336 6.175 8.412
ATOM 929 C VAL 61 21.011 7.939 7.821
ATOM 930 O VAL 61 21.339 7.564 8.949
ATOM 931 N THR 62 21.006 9.221 7.451
ATOM 932 H THR 62 20.712 9.464 6.509
ATOM 933 CA THR 62 21.371 10.312 8.354
ATOM 934 HA THR 62 21.490 9.927 9.362
ATOM 935 CB THR 62 22.690 10.963 7.936
ATOM 936 HB THR 62 22.547 11.497 6.996
ATOM 937 CG2 THR 62 23.161 11.935 9.021
ATOM 938 1HG2 THR 62 23.300 11.409 9.966
ATOM 939 2HG2 THR 62 24.098 12.399 8.720
ATOM 940 3HG2 THR 62 22.420 12.722 9.158
ATOM 941 OG1 THR 62 23.667 9.964 7.754
ATOM 942 1HG THR 62 24.504 10.382 7.493
ATOM 943 C THR 62 20.268 11.347 8.343
ATOM 944 O THR 62 19.857 11.797 7.274
ATOM 945 N ILE 63 19.799 11.737 9.523
ATOM 946 H ILE 63 20.211 11.338 10.366
ATOM 947 CA ILE 63 18.812 12.812 9.670
ATOM 948 HA ILE 63 18.321 13.008 8.715
ATOM 949 CB ILE 63 17.734 12.434 10.704
ATOM 950 HB ILE 63 18.212 12.331 11.682
ATOM 951 CG2 ILE 63 16.679 13.559 10.776
ATOM 952 1HG2 ILE 63 16.179 13.661 9.811
ATOM 953 2HG2 ILE 63 15.938 13.347 11.543
ATOM 954 3HG2 ILE 63 17.143 14.510 11.031
ATOM 955 CG1 ILE 63 17.060 11.094 10.341
ATOM 956 2HG1 ILE 63 16.430 11.227 9.459
ATOM 957 3HG1 ILE 63 17.806 10.334 10.109
ATOM 958 CD1 ILE 63 16.228 10.562 11.508
ATOM 959 1HD1 ILE 63 15.434 11.257 11.755
ATOM 960 2HD1 ILE 63 15.774 9.618 11.230
ATOM 961 3HD1 ILE 63 16.870 10.409 12.375
ATOM 962 C ILE 63 19.562 14.063 10.102
ATOM 963 O ILE 63 20.152 14.069 11.182
ATOM 964 N SER 64 19.537 15.115 9.293
ATOM 965 H SER 64 19.028 15.069 8.413
ATOM 966 CA SER 64 20.234 16.366 9.600
ATOM 967 HA SER 64 20.667 16.324 10.598
ATOM 968 CB SER 64 21.380 16.609 8.609
ATOM 969 2HB SER 64 20.966 16.798 7.617
ATOM 970 3HB SER 64 21.936 17.490 8.932
ATOM 971 OG SER 64 22.261 15.494 8.555
ATOM 972 HG SER 64 22.966 15.672 7.905
ATOM 973 C SER 64 19.251 17.535 9.557
ATOM 974 O SER 64 18.485 17.676 8.603
ATOM 975 N ALA 65 19.261 18.398 10.571
ATOM 976 H ALA 65 19.920 18.277 11.334
ATOM 977 CA ALA 65 18.364 19.546 10.634
ATOM 978 HA ALA 65 18.055 19.814 9.622
ATOM 979 CB ALA 65 17.119 19.156 11.444
ATOM 980 1HB ALA 65 17.402 18.882 12.459
ATOM 981 2HB ALA 65 16.424 19.995 11.485
ATOM 982 3HB ALA 65 16.625 18.309 10.966
ATOM 983 C ALA 65 19.080 20.764 11.217
ATOM 984 O ALA 65 20.019 20.617 12.003
ATOM 985 N GLU 66 18.632 21.959 10.832
ATOM 986 H GLU 66 17.848 21.994 10.184
ATOM 987 CA GLU 66 19.182 23.226 11.306
ATOM 988 HA GLU 66 19.656 23.063 12.271
ATOM 989 CB GLU 66 20.247 23.723 10.325
ATOM 990 2HB GLU 66 20.926 22.905 10.085
ATOM 991 3HB GLU 66 19.758 24.052 9.407
ATOM 992 CG GLU 66 21.054 24.884 10.917
ATOM 993 2HG GLU 66 20.373 25.693 11.192
ATOM 994 3HG GLU 66 21.553 24.542 11.826
ATOM 995 CD GLU 66 22.102 25.431 9.934
ATOM 996 OE1 GLU 66 22.326 24.842 8.850
ATOM 997 OE2 GLU 66 22.723 26.472 10.251
ATOM 998 C GLU 66 18.074 24.278 11.439
ATOM 999 O GLU 66 17.421 24.623 10.449
ATOM 1000 N GLY 67 17.869 24.818 12.644
ATOM 1001 H GLY 67 18.443 24.525 13.433
ATOM 1002 CA GLY 67 16.813 25.793 12.910
ATOM 1003 2HA GLY 67 17.174 26.776 12.617
ATOM 1004 3HA GLY 67 15.952 25.563 12.286
ATOM 1005 C GLY 67 16.361 25.859 14.364
ATOM 1006 O GLY 67 17.075 25.468 15.279
ATOM 1007 N GLU 68 15.151 26.361 14.591
ATOM 1008 H GLU 68 14.617 26.711 13.809
ATOM 1009 CA GLU 68 14.635 26.559 15.949
ATOM 1010 HA GLU 68 15.322 27.215 16.486
ATOM 1011 CB GLU 68 13.280 27.257 15.858
ATOM 1012 2HB GLU 68 13.426 28.211 15.351
ATOM 1013 3HB GLU 68 12.591 26.641 15.276
ATOM 1014 CG GLU 68 12.690 27.501 17.252
ATOM 1015 2HG GLU 68 12.468 26.540 17.717
ATOM 1016 3HG GLU 68 13.434 28.009 17.868
ATOM 1017 CD GLU 68 11.398 28.330 17.214
ATOM 1018 OE1 GLU 68 10.991 28.823 16.135
ATOM 1019 OE2 GLU 68 10.775 28.507 18.288
ATOM 1020 C GLU 68 14.519 25.248 16.744
ATOM 1021 O GLU 68 15.026 25.155 17.862
ATOM 1022 N ASP 69 13.862 24.236 16.169
ATOM 1023 H ASP 69 13.458 24.385 15.256
ATOM 1024 CA ASP 69 13.600 22.954 16.837
ATOM 1025 HA ASP 69 13.835 23.038 17.899
ATOM 1026 CB ASP 69 12.121 22.585 16.707
ATOM 1027 2HB ASP 69 11.863 22.560 15.647
ATOM 1028 3HB ASP 69 11.979 21.582 17.112
ATOM 1029 CG ASP 69 11.172 23.513 17.476
ATOM 1030 OD1 ASP 69 11.578 24.114 18.498
ATOM 1031 OD2 ASP 69 9.990 23.596 17.068
ATOM 1032 C ASP 69 14.455 21.814 16.285
ATOM 1033 O ASP 69 14.175 20.652 16.571
ATOM 1034 N GLU 70 15.490 22.122 15.497
ATOM 1035 H GLU 70 15.644 23.104 15.300
ATOM 1036 CA GLU 70 16.419 21.124 14.945
ATOM 1037 HA GLU 70 15.905 20.595 14.140
ATOM 1038 CB GLU 70 17.669 21.818 14.379
ATOM 1039 2HB GLU 70 18.290 21.059 13.910
ATOM 1040 3HB GLU 70 17.364 22.515 13.613
ATOM 1041 CG GLU 70 18.496 22.561 15.444
ATOM 1042 2HG GLU 70 17.848 23.242 15.995
ATOM 1043 3HG GLU 70 18.885 21.838 16.152
ATOM 1044 CD GLU 70 19.717 23.298 14.884
ATOM 1045 OE1 GLU 70 20.711 22.629 14.533
ATOM 1046 OE2 GLU 70 19.722 24.544 14.807
ATOM 1047 C GLU 70 16.871 20.083 15.980
ATOM 1048 O GLU 70 17.025 18.903 15.652
ATOM 1049 N GLN 71 17.052 20.520 17.233
ATOM 1050 H GLN 71 16.862 21.494 17.432
ATOM 1051 CA GLN 71 17.476 19.661 18.324
ATOM 1052 HA GLN 71 18.346 19.082 18.010
ATOM 1053 CB GLN 71 17.835 20.507 19.548
ATOM 1054 2HB GLN 71 17.004 21.174 19.788
ATOM 1055 3HB GLN 71 17.996 19.839 20.396
ATOM 1056 CG GLN 71 19.113 21.328 19.331
ATOM 1057 2HG GLN 71 19.932 20.644 19.102
ATOM 1058 3HG GLN 71 18.990 22.006 18.488
ATOM 1059 CD GLN 71 19.468 22.156 20.567
ATOM 1060 OE1 GLN 71 18.619 22.624 21.317
ATOM 1061 NE2 GLN 71 20.738 22.368 20.840
ATOM 1062 1HE2 GLN 71 21.461 21.996 20.243
ATOM 1063 2HE2 GLN 71 20.961 22.905 21.664
ATOM 1064 C GLN 71 16.368 18.679 18.676
ATOM 1065 O GLN 71 16.625 17.492 18.807
ATOM 1066 N LYS 72 15.121 19.137 18.779
ATOM 1067 H LYS 72 14.932 20.104 18.545
ATOM 1068 CA LYS 72 13.983 18.271 19.083
ATOM 1069 HA LYS 72 14.213 17.690 19.978
ATOM 1070 CB LYS 72 12.727 19.117 19.322
ATOM 1071 2HB LYS 72 12.400 19.563 18.383
ATOM 1072 3HB LYS 72 11.930 18.455 19.671
ATOM 1073 CG LYS 72 12.940 20.230 20.353
ATOM 1074 2HG LYS 72 13.709 20.923 20.005
ATOM 1075 3HG LYS 72 12.009 20.785 20.459
ATOM 1076 CD LYS 72 13.362 19.634 21.700
ATOM 1077 2HD LYS 72 12.739 18.766 21.930
ATOM 1078 3HD LYS 72 14.407 19.321 21.646
ATOM 1079 CE LYS 72 13.198 20.678 22.800
ATOM 1080 2HE LYS 72 13.744 21.581 22.512
ATOM 1081 3HE LYS 72 12.137 20.935 22.880
ATOM 1082 NZ LYS 72 13.702 20.161 24.097
ATOM 1083 1HZ LYS 72 14.142 19.258 23.983
ATOM 1084 2HZ LYS 72 14.387 20.790 24.493
ATOM 1085 3HZ LYS 72 12.949 20.056 24.762
ATOM 1086 C LYS 72 13.722 17.272 17.963
ATOM 1087 O LYS 72 13.573 16.085 18.239
ATOM 1088 N ALA 73 13.702 17.743 16.710
ATOM 1089 H ALA 73 13.805 18.744 16.587
ATOM 1090 CA ALA 73 13.467 16.916 15.533
ATOM 1091 HA ALA 73 12.444 16.535 15.576
ATOM 1092 CB ALA 73 13.646 17.745 14.263
ATOM 1093 1HB ALA 73 14.661 18.139 14.206
ATOM 1094 2HB ALA 73 13.469 17.109 13.398
ATOM 1095 3HB ALA 73 12.930 18.562 14.249
ATOM 1096 C ALA 73 14.372 15.697 15.529
ATOM 1097 O ALA 73 13.873 14.618 15.787
ATOM 1098 N VAL 74 15.675 15.842 15.294
ATOM 1099 H VAL 74 16.023 16.774 15.091
ATOM 1100 CA VAL 74 16.602 14.699 15.266
ATOM 1101 HA VAL 74 16.355 14.090 14.393
ATOM 1102 CB VAL 74 18.066 15.154 15.122
ATOM 1103 HB VAL 74 18.321 15.786 15.973
ATOM 1104 CG1 VAL 74 19.013 13.941 15.086
ATOM 1105 1HG1 VAL 74 18.750 13.287 14.256
ATOM 1106 2HG1 VAL 74 20.040 14.263 14.952
ATOM 1107 3HG1 VAL 74 18.956 13.383 16.022
ATOM 1108 CG2 VAL 74 18.242 15.967 13.828
ATOM 1109 1HG2 VAL 74 17.585 16.836 13.828
ATOM 1110 2HG2 VAL 74 19.270 16.314 13.740
ATOM 1111 3HG2 VAL 74 17.998 15.345 12.968
ATOM 1112 C VAL 74 16.434 13.820 16.510
ATOM 1113 O VAL 74 16.381 12.607 16.376
ATOM 1114 N GLU 75 16.231 14.382 17.700
ATOM 1115 H GLU 75 16.165 15.389 17.784
ATOM 1116 CA GLU 75 16.030 13.559 18.893
ATOM 1117 HA GLU 75 16.903 12.915 19.005
ATOM 1118 CB GLU 75 15.927 14.454 20.127
ATOM 1119 2HB GLU 75 15.196 15.240 19.951
ATOM 1120 3HB GLU 75 15.583 13.869 20.979
ATOM 1121 CG GLU 75 17.297 15.075 20.431
ATOM 1122 2HG GLU 75 17.704 15.509 19.519
ATOM 1123 3HG GLU 75 17.164 15.876 21.159
ATOM 1124 CD GLU 75 18.325 14.059 20.944
ATOM 1125 OE1 GLU 75 17.947 13.047 21.579
ATOM 1126 OE2 GLU 75 19.538 14.276 20.716
ATOM 1127 C GLU 75 14.814 12.631 18.772
ATOM 1128 O GLU 75 14.966 11.419 18.888
ATOM 1129 N HIE 76 13.626 13.148 18.463
ATOM 1130 H HIE 76 13.556 14.154 18.325
ATOM 1131 CA HIE 76 12.412 12.334 18.324
ATOM 1132 HA HIE 76 12.385 11.602 19.132
ATOM 1133 CB HIE 76 11.180 13.236 18.447
ATOM 1134 2HB HIE 76 11.279 14.077 17.759
ATOM 1135 3HB HIE 76 10.289 12.671 18.167
ATOM 1136 CG HIE 76 11.009 13.771 19.840
ATOM 1137 ND1 HIE 76 11.724 14.848 20.360
ATOM 1138 CE1 HIE 76 11.315 14.981 21.627
ATOM 1139 HE1 HIE 76 11.685 15.735 22.308
ATOM 1140 NE2 HIE 76 10.384 14.057 21.926
ATOM 1141 HE2 HIE 76 9.916 13.966 22.821
ATOM 1142 CD2 HIE 76 10.182 13.275 20.808
ATOM 1143 HD2 HIE 76 9.504 12.436 20.718
ATOM 1144 C HIE 76 12.359 11.544 17.012
ATOM 1145 O HIE 76 11.940 10.387 17.008
ATOM 1146 N LEU 77 12.804 12.140 15.906
ATOM 1147 H LEU 77 13.135 13.092 15.999
ATOM 1148 CA LEU 77 12.858 11.520 14.587
ATOM 1149 HA LEU 77 11.867 11.152 14.329
ATOM 1150 CB LEU 77 13.343 12.515 13.523
ATOM 1151 2HB LEU 77 14.303 12.935 13.833
ATOM 1152 3HB LEU 77 13.510 11.971 12.593
ATOM 1153 CG LEU 77 12.342 13.642 13.232
ATOM 1154 HG LEU 77 12.090 14.160 14.155
ATOM 1155 CD1 LEU 77 12.996 14.638 12.271
ATOM 1156 1HD1 LEU 77 13.235 14.150 11.326
ATOM 1157 2HD1 LEU 77 12.311 15.465 12.091
ATOM 1158 3HD1 LEU 77 13.920 15.018 12.707
ATOM 1159 CD2 LEU 77 11.043 13.103 12.621
ATOM 1160 1HD2 LEU 77 10.553 12.414 13.306
ATOM 1161 2HD2 LEU 77 10.360 13.931 12.435
ATOM 1162 3HD2 LEU 77 11.259 12.587 11.685
ATOM 1163 C LEU 77 13.765 10.312 14.591
ATOM 1164 O LEU 77 13.387 9.307 14.010
ATOM 1165 N VAL 78 14.901 10.363 15.281
ATOM 1166 H VAL 78 15.164 11.235 15.738
ATOM 1167 CA VAL 78 15.771 9.191 15.411
ATOM 1168 HA VAL 78 16.046 8.866 14.407
ATOM 1169 CB VAL 78 17.054 9.522 16.184
ATOM 1170 HB VAL 78 16.796 10.059 17.098
ATOM 1171 CG1 VAL 78 17.848 8.263 16.566
ATOM 1172 1HG1 VAL 78 18.111 7.715 15.662
ATOM 1173 2HG1 VAL 78 18.753 8.544 17.102
ATOM 1174 3HG1 VAL 78 17.262 7.616 17.219
ATOM 1175 CG2 VAL 78 17.947 10.389 15.285
ATOM 1176 1HG2 VAL 78 17.414 11.229 14.855
ATOM 1177 2HG2 VAL 78 18.762 10.778 15.887
ATOM 1178 3HG2 VAL 78 18.315 9.810 14.441
ATOM 1179 C VAL 78 15.028 8.046 16.084
ATOM 1180 O VAL 78 15.108 6.916 15.611
ATOM 1181 N LYS 79 14.267 8.323 17.146
ATOM 1182 H LYS 79 14.195 9.272 17.491
ATOM 1183 CA LYS 79 13.501 7.275 17.805
ATOM 1184 HA LYS 79 14.151 6.423 18.013
ATOM 1185 CB LYS 79 12.929 7.763 19.116
ATOM 1186 2HB LYS 79 12.171 8.523 18.915
ATOM 1187 3HB LYS 79 12.477 6.902 19.601
ATOM 1188 CG LYS 79 13.998 8.328 20.043
ATOM 1189 2HG LYS 79 14.879 7.686 20.026
ATOM 1190 3HG LYS 79 14.276 9.306 19.676
ATOM 1191 CD LYS 79 13.492 8.470 21.480
ATOM 1192 2HD LYS 79 13.421 7.480 21.934
ATOM 1193 3HD LYS 79 14.234 9.044 22.036
ATOM 1194 CE LYS 79 12.132 9.188 21.552
ATOM 1195 2HE LYS 79 12.035 9.655 22.535
ATOM 1196 3HE LYS 79 12.121 9.988 20.804
ATOM 1197 NZ LYS 79 10.995 8.248 21.328
ATOM 1198 1HZ LYS 79 11.329 7.306 21.166
ATOM 1199 2HZ LYS 79 10.373 8.219 22.122
ATOM 1200 3HZ LYS 79 10.458 8.504 20.510
ATOM 1201 C LYS 79 12.379 6.781 16.913
ATOM 1202 O LYS 79 12.352 5.601 16.611
ATOM 1203 N LEU 80 11.516 7.657 16.396
ATOM 1204 H LEU 80 11.607 8.634 16.649
ATOM 1205 CA LEU 80 10.445 7.255 15.491
ATOM 1206 HA LEU 80 9.793 6.579 16.044
ATOM 1207 CB LEU 80 9.649 8.492 15.053
ATOM 1208 2HB LEU 80 9.259 9.000 15.937
ATOM 1209 3HB LEU 80 10.322 9.174 14.531
ATOM 1210 CG LEU 80 8.479 8.124 14.119
ATOM 1211 HG LEU 80 8.869 7.592 13.254
ATOM 1212 CD1 LEU 80 7.441 7.232 14.823
ATOM 1213 1HD1 LEU 80 7.038 7.753 15.692
ATOM 1214 2HD1 LEU 80 6.632 6.991 14.134
ATOM 1215 3HD1 LEU 80 7.890 6.294 15.146
ATOM 1216 CD2 LEU 80 7.814 9.401 13.605
ATOM 1217 1HD2 LEU 80 8.546 10.004 13.065
ATOM 1218 2HD2 LEU 80 7.004 9.142 12.924
ATOM 1219 3HD2 LEU 80 7.418 9.974 14.444
ATOM 1220 C LEU 80 10.991 6.474 14.292
ATOM 1221 O LEU 80 10.438 5.439 13.950
ATOM 1222 N MET 81 12.123 6.878 13.721
ATOM 1223 H MET 81 12.578 7.717 14.069
ATOM 1224 CA MET 81 12.755 6.140 12.629
ATOM 1225 HA MET 81 12.011 5.995 11.846
ATOM 1226 CB MET 81 13.907 6.961 12.050
ATOM 1227 2HB MET 81 13.541 7.950 11.770
ATOM 1228 3HB MET 81 14.703 7.079 12.788
ATOM 1229 CG MET 81 14.449 6.263 10.803
ATOM 1230 2HG MET 81 15.064 5.414 11.105
ATOM 1231 3HG MET 81 13.617 5.881 10.211
ATOM 1232 SD MET 81 15.430 7.360 9.771
ATOM 1233 CE MET 81 14.349 7.499 8.344
ATOM 1234 1HE MET 81 13.376 7.864 8.660
ATOM 1235 2HE MET 81 14.788 8.198 7.632
ATOM 1236 3HE MET 81 14.233 6.522 7.880
ATOM 1237 C MET 81 13.228 4.757 13.090
ATOM 1238 O MET 81 13.019 3.765 12.394
ATOM 1239 N ALA 82 13.813 4.682 14.288
ATOM 1240 H ALA 82 13.937 5.540 14.813
ATOM 1241 CA ALA 82 14.233 3.434 14.925
ATOM 1242 HA ALA 82 14.706 2.813 14.165
ATOM 1243 CB ALA 82 15.275 3.764 16.004
ATOM 1244 1HB ALA 82 14.833 4.376 16.791
ATOM 1245 2HB ALA 82 15.641 2.836 16.446
ATOM 1246 3HB ALA 82 16.119 4.298 15.570
ATOM 1247 C ALA 82 13.069 2.607 15.515
ATOM 1248 O ALA 82 13.283 1.463 15.915
ATOM 1249 N GLU 83 11.851 3.154 15.580
ATOM 1250 H GLU 83 11.766 4.131 15.318
ATOM 1251 CA GLU 83 10.677 2.523 16.191
ATOM 1252 HA GLU 83 10.978 1.591 16.667
ATOM 1253 CB GLU 83 10.072 3.429 17.277
ATOM 1254 2HB GLU 83 9.870 4.420 16.869
ATOM 1255 3HB GLU 83 9.121 3.003 17.600
ATOM 1256 CG GLU 83 10.963 3.529 18.520
ATOM 1257 2HG GLU 83 11.133 2.527 18.916
ATOM 1258 3HG GLU 83 11.939 3.935 18.268
ATOM 1259 CD GLU 83 10.290 4.409 19.580
ATOM 1260 OE1 GLU 83 10.339 5.656 19.465
ATOM 1261 OE2 GLU 83 9.687 3.854 20.528
ATOM 1262 C GLU 83 9.602 2.169 15.156
ATOM 1263 O GLU 83 8.585 1.567 15.512
ATOM 1264 N LEU 84 9.798 2.523 13.882
ATOM 1265 H LEU 84 10.651 3.008 13.631
ATOM 1266 CA LEU 84 8.875 2.160 12.816
ATOM 1267 HA LEU 84 7.864 2.164 13.222
ATOM 1268 CB LEU 84 8.955 3.185 11.678
ATOM 1269 2HB LEU 84 10.003 3.405 11.472
ATOM 1270 3HB LEU 84 8.519 2.751 10.777
ATOM 1271 CG LEU 84 8.194 4.476 12.026
ATOM 1272 HG LEU 84 8.347 4.728 13.072
ATOM 1273 CD1 LEU 84 8.691 5.628 11.146
ATOM 1274 1HD1 LEU 84 8.523 5.395 10.096
ATOM 1275 2HD1 LEU 84 8.157 6.543 11.399
ATOM 1276 3HD1 LEU 84 9.757 5.782 11.313
ATOM 1277 CD2 LEU 84 6.690 4.303 11.845
ATOM 1278 1HD2 LEU 84 6.311 3.505 12.483
ATOM 1279 2HD2 LEU 84 6.199 5.233 12.127
ATOM 1280 3HD2 LEU 84 6.467 4.068 10.807
ATOM 1281 C LEU 84 9.179 0.746 12.326
ATOM 1282 O LEU 84 10.299 0.446 11.906
ATOM 1283 N GLU 85 8.162 -0.115 12.373
ATOM 1284 H GLU 85 7.279 0.216 12.732
ATOM 1285 CA GLU 85 8.225 -1.506 11.894
ATOM 1286 HA GLU 85 9.270 -1.797 11.788
ATOM 1287 CB GLU 85 7.592 -2.421 12.960
ATOM 1288 2HB GLU 85 6.549 -2.139 13.107
ATOM 1289 3HB GLU 85 7.611 -3.453 12.610
ATOM 1290 CG GLU 85 8.334 -2.359 14.308
ATOM 1291 2HG GLU 85 8.343 -1.330 14.676
ATOM 1292 3HG GLU 85 7.779 -2.951 15.039
ATOM 1293 CD GLU 85 9.778 -2.899 14.200
ATOM 1294 OE1 GLU 85 10.009 -3.872 13.439
ATOM 1295 OE2 GLU 85 10.677 -2.354 14.883
ATOM 1296 C GLU 85 7.583 -1.684 10.498
ATOM 1297 O GLU 85 7.233 -2.827 10.128
ATOM 1298 OXT GLU 85 7.432 -0.680 9.763
TER
END

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