USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 277 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 THR OG1 : rot 14:sc= 0.537 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0344 X(o=-0.034,f=-0.034) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -127:sc= 0.128 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 150:sc= -0.0106 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -120:sc= -0.106 USER MOD Single : A 39 THR OG1 : rot 34:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 2.295 1.255 -3.243 1.00 3.31 N ATOM 9 CA THR A 2 2.177 2.395 -4.144 1.00 33.51 C ATOM 10 C THR A 2 1.322 2.049 -5.358 1.00 62.04 C ATOM 11 O THR A 2 1.025 0.881 -5.607 1.00 64.12 O ATOM 12 CB THR A 2 3.558 2.878 -4.624 1.00 11.23 C ATOM 13 OG1 THR A 2 4.548 2.600 -3.627 1.00 30.53 O ATOM 14 CG2 THR A 2 3.537 4.370 -4.921 1.00 72.00 C ATOM 0 HA THR A 2 1.697 3.195 -3.580 1.00 33.51 H new ATOM 0 HB THR A 2 3.806 2.344 -5.541 1.00 11.23 H new ATOM 0 HG1 THR A 2 4.180 1.978 -2.965 1.00 30.53 H new ATOM 0 HG21 THR A 2 4.524 4.688 -5.258 1.00 72.00 H new ATOM 0 HG22 THR A 2 2.803 4.576 -5.700 1.00 72.00 H new ATOM 0 HG23 THR A 2 3.269 4.917 -4.017 1.00 72.00 H new ATOM 22 N ALA A 3 0.930 3.072 -6.110 1.00 73.52 N ATOM 23 CA ALA A 3 0.111 2.874 -7.301 1.00 22.02 C ATOM 24 C ALA A 3 0.978 2.760 -8.550 1.00 12.31 C ATOM 25 O ALA A 3 1.780 3.648 -8.845 1.00 23.51 O ATOM 26 CB ALA A 3 -0.886 4.013 -7.450 1.00 11.54 C ATOM 0 H ALA A 3 1.166 4.045 -5.917 1.00 73.52 H new ATOM 0 HA ALA A 3 -0.437 1.939 -7.185 1.00 22.02 H new ATOM 0 HB1 ALA A 3 -1.491 3.853 -8.343 1.00 11.54 H new ATOM 0 HB2 ALA A 3 -1.534 4.046 -6.574 1.00 11.54 H new ATOM 0 HB3 ALA A 3 -0.349 4.957 -7.540 1.00 11.54 H new ATOM 32 N CYS A 4 0.813 1.663 -9.281 1.00 30.31 N ATOM 33 CA CYS A 4 1.581 1.432 -10.499 1.00 15.21 C ATOM 34 C CYS A 4 0.655 1.251 -11.698 1.00 61.35 C ATOM 35 O CYS A 4 -0.560 1.132 -11.546 1.00 61.41 O ATOM 36 CB CYS A 4 2.473 0.200 -10.338 1.00 32.20 C ATOM 37 SG CYS A 4 1.617 -1.252 -9.643 1.00 61.15 S ATOM 0 H CYS A 4 0.154 0.919 -9.051 1.00 30.31 H new ATOM 0 HA CYS A 4 2.209 2.305 -10.675 1.00 15.21 H new ATOM 0 HB2 CYS A 4 2.886 -0.066 -11.311 1.00 32.20 H new ATOM 0 HB3 CYS A 4 3.314 0.455 -9.694 1.00 32.20 H new ATOM 42 N SER A 5 1.241 1.230 -12.893 1.00 12.24 N ATOM 43 CA SER A 5 0.469 1.068 -14.119 1.00 64.43 C ATOM 44 C SER A 5 1.136 0.058 -15.050 1.00 15.35 C ATOM 45 O SER A 5 2.361 0.009 -15.156 1.00 5.52 O ATOM 46 CB SER A 5 0.315 2.412 -14.832 1.00 40.04 C ATOM 47 OG SER A 5 1.180 3.387 -14.275 1.00 12.05 O ATOM 0 H SER A 5 2.247 1.323 -13.037 1.00 12.24 H new ATOM 0 HA SER A 5 -0.519 0.693 -13.851 1.00 64.43 H new ATOM 0 HB2 SER A 5 0.533 2.291 -15.893 1.00 40.04 H new ATOM 0 HB3 SER A 5 -0.718 2.752 -14.756 1.00 40.04 H new ATOM 0 HG SER A 5 1.064 4.237 -14.749 1.00 12.05 H new ATOM 53 N CYS A 6 0.319 -0.747 -15.722 1.00 12.24 N ATOM 54 CA CYS A 6 0.827 -1.756 -16.643 1.00 10.12 C ATOM 55 C CYS A 6 0.694 -1.287 -18.089 1.00 71.12 C ATOM 56 O CYS A 6 1.336 -1.827 -18.989 1.00 23.31 O ATOM 57 CB CYS A 6 0.076 -3.075 -16.451 1.00 62.34 C ATOM 58 SG CYS A 6 0.797 -4.163 -15.180 1.00 12.44 S ATOM 0 H CYS A 6 -0.698 -0.720 -15.646 1.00 12.24 H new ATOM 0 HA CYS A 6 1.884 -1.913 -16.426 1.00 10.12 H new ATOM 0 HB2 CYS A 6 -0.958 -2.856 -16.183 1.00 62.34 H new ATOM 0 HB3 CYS A 6 0.053 -3.609 -17.401 1.00 62.34 H new ATOM 63 N GLY A 7 -0.145 -0.279 -18.304 1.00 5.21 N ATOM 64 CA GLY A 7 -0.348 0.246 -19.642 1.00 45.13 C ATOM 65 C GLY A 7 -1.568 1.140 -19.736 1.00 30.22 C ATOM 66 O GLY A 7 -1.451 2.332 -20.014 1.00 13.51 O ATOM 0 H GLY A 7 -0.688 0.184 -17.575 1.00 5.21 H new ATOM 0 HA2 GLY A 7 0.535 0.808 -19.946 1.00 45.13 H new ATOM 0 HA3 GLY A 7 -0.454 -0.583 -20.342 1.00 45.13 H new ATOM 70 N ASN A 8 -2.742 0.562 -19.505 1.00 33.30 N ATOM 71 CA ASN A 8 -3.990 1.314 -19.567 1.00 41.54 C ATOM 72 C ASN A 8 -4.850 1.045 -18.336 1.00 3.11 C ATOM 73 O ASN A 8 -6.068 1.223 -18.366 1.00 24.23 O ATOM 74 CB ASN A 8 -4.765 0.951 -20.835 1.00 34.22 C ATOM 75 CG ASN A 8 -3.881 0.920 -22.066 1.00 43.10 C ATOM 76 OD1 ASN A 8 -3.661 1.944 -22.712 1.00 53.40 O ATOM 77 ND2 ASN A 8 -3.368 -0.259 -22.396 1.00 64.51 N ATOM 0 H ASN A 8 -2.855 -0.425 -19.273 1.00 33.30 H new ATOM 0 HA ASN A 8 -3.745 2.376 -19.590 1.00 41.54 H new ATOM 0 HB2 ASN A 8 -5.234 -0.024 -20.704 1.00 34.22 H new ATOM 0 HB3 ASN A 8 -5.567 1.673 -20.986 1.00 34.22 H new ATOM 0 HD21 ASN A 8 -2.765 -0.342 -23.214 1.00 64.51 H new ATOM 0 HD22 ASN A 8 -3.577 -1.082 -21.831 1.00 64.51 H new ATOM 84 N SER A 9 -4.207 0.616 -17.255 1.00 23.33 N ATOM 85 CA SER A 9 -4.913 0.318 -16.014 1.00 44.22 C ATOM 86 C SER A 9 -4.015 0.567 -14.806 1.00 31.23 C ATOM 87 O SER A 9 -2.812 0.790 -14.945 1.00 70.12 O ATOM 88 CB SER A 9 -5.397 -1.132 -16.013 1.00 35.52 C ATOM 89 OG SER A 9 -6.445 -1.320 -15.076 1.00 54.04 O ATOM 0 H SER A 9 -3.199 0.467 -17.213 1.00 23.33 H new ATOM 0 HA SER A 9 -5.776 0.981 -15.947 1.00 44.22 H new ATOM 0 HB2 SER A 9 -5.744 -1.404 -17.010 1.00 35.52 H new ATOM 0 HB3 SER A 9 -4.566 -1.796 -15.772 1.00 35.52 H new ATOM 0 HG SER A 9 -6.738 -2.255 -15.096 1.00 54.04 H new ATOM 95 N LYS A 10 -4.609 0.527 -13.617 1.00 42.25 N ATOM 96 CA LYS A 10 -3.865 0.746 -12.382 1.00 34.11 C ATOM 97 C LYS A 10 -3.653 -0.567 -11.635 1.00 10.43 C ATOM 98 O LYS A 10 -4.476 -1.478 -11.716 1.00 24.23 O ATOM 99 CB LYS A 10 -4.606 1.742 -11.487 1.00 5.14 C ATOM 100 CG LYS A 10 -4.785 3.112 -12.119 1.00 22.32 C ATOM 101 CD LYS A 10 -5.838 3.928 -11.389 1.00 72.02 C ATOM 102 CE LYS A 10 -6.482 4.956 -12.308 1.00 23.40 C ATOM 103 NZ LYS A 10 -7.026 6.116 -11.548 1.00 22.41 N ATOM 0 H LYS A 10 -5.604 0.345 -13.483 1.00 42.25 H new ATOM 0 HA LYS A 10 -2.889 1.157 -12.642 1.00 34.11 H new ATOM 0 HB2 LYS A 10 -5.586 1.335 -11.239 1.00 5.14 H new ATOM 0 HB3 LYS A 10 -4.060 1.852 -10.550 1.00 5.14 H new ATOM 0 HG2 LYS A 10 -3.835 3.647 -12.106 1.00 22.32 H new ATOM 0 HG3 LYS A 10 -5.072 2.997 -13.164 1.00 22.32 H new ATOM 0 HD2 LYS A 10 -6.605 3.263 -10.992 1.00 72.02 H new ATOM 0 HD3 LYS A 10 -5.382 4.434 -10.538 1.00 72.02 H new ATOM 0 HE2 LYS A 10 -5.746 5.308 -13.031 1.00 23.40 H new ATOM 0 HE3 LYS A 10 -7.285 4.484 -12.875 1.00 23.40 H new ATOM 0 HZ1 LYS A 10 -7.456 6.794 -12.210 1.00 22.41 H new ATOM 0 HZ2 LYS A 10 -7.746 5.783 -10.876 1.00 22.41 H new ATOM 0 HZ3 LYS A 10 -6.256 6.582 -11.027 1.00 22.41 H new ATOM 117 N GLY A 11 -2.546 -0.655 -10.905 1.00 1.41 N ATOM 118 CA GLY A 11 -2.247 -1.859 -10.152 1.00 34.11 C ATOM 119 C GLY A 11 -1.564 -1.563 -8.831 1.00 61.44 C ATOM 120 O GLY A 11 -1.257 -0.409 -8.528 1.00 71.35 O ATOM 0 H GLY A 11 -1.850 0.086 -10.821 1.00 1.41 H new ATOM 0 HA2 GLY A 11 -3.171 -2.406 -9.965 1.00 34.11 H new ATOM 0 HA3 GLY A 11 -1.608 -2.509 -10.750 1.00 34.11 H new ATOM 124 N ILE A 12 -1.326 -2.606 -8.043 1.00 54.25 N ATOM 125 CA ILE A 12 -0.676 -2.451 -6.748 1.00 21.02 C ATOM 126 C ILE A 12 0.809 -2.786 -6.835 1.00 32.11 C ATOM 127 O ILE A 12 1.187 -3.874 -7.272 1.00 0.30 O ATOM 128 CB ILE A 12 -1.330 -3.347 -5.679 1.00 12.32 C ATOM 129 CG1 ILE A 12 -2.812 -2.996 -5.526 1.00 0.42 C ATOM 130 CG2 ILE A 12 -0.606 -3.200 -4.349 1.00 42.11 C ATOM 131 CD1 ILE A 12 -3.054 -1.558 -5.123 1.00 20.10 C ATOM 0 H ILE A 12 -1.574 -3.567 -8.279 1.00 54.25 H new ATOM 0 HA ILE A 12 -0.795 -1.407 -6.458 1.00 21.02 H new ATOM 0 HB ILE A 12 -1.252 -4.386 -6.000 1.00 12.32 H new ATOM 0 HG12 ILE A 12 -3.323 -3.191 -6.469 1.00 0.42 H new ATOM 0 HG13 ILE A 12 -3.258 -3.654 -4.780 1.00 0.42 H new ATOM 0 HG21 ILE A 12 -1.080 -3.839 -3.604 1.00 42.11 H new ATOM 0 HG22 ILE A 12 0.437 -3.493 -4.468 1.00 42.11 H new ATOM 0 HG23 ILE A 12 -0.656 -2.162 -4.021 1.00 42.11 H new ATOM 0 HD11 ILE A 12 -4.126 -1.381 -5.033 1.00 20.10 H new ATOM 0 HD12 ILE A 12 -2.572 -1.363 -4.165 1.00 20.10 H new ATOM 0 HD13 ILE A 12 -2.638 -0.893 -5.880 1.00 20.10 H new ATOM 143 N TYR A 13 1.648 -1.845 -6.415 1.00 35.21 N ATOM 144 CA TYR A 13 3.092 -2.039 -6.446 1.00 64.11 C ATOM 145 C TYR A 13 3.577 -2.726 -5.174 1.00 23.34 C ATOM 146 O TYR A 13 3.434 -2.193 -4.073 1.00 71.21 O ATOM 147 CB TYR A 13 3.804 -0.697 -6.617 1.00 2.35 C ATOM 148 CG TYR A 13 5.289 -0.759 -6.338 1.00 22.42 C ATOM 149 CD1 TYR A 13 6.055 -1.828 -6.784 1.00 64.31 C ATOM 150 CD2 TYR A 13 5.925 0.252 -5.628 1.00 20.11 C ATOM 151 CE1 TYR A 13 7.412 -1.890 -6.529 1.00 45.14 C ATOM 152 CE2 TYR A 13 7.282 0.200 -5.371 1.00 41.22 C ATOM 153 CZ TYR A 13 8.020 -0.874 -5.823 1.00 43.44 C ATOM 154 OH TYR A 13 9.372 -0.930 -5.570 1.00 23.23 O ATOM 0 H TYR A 13 1.352 -0.940 -6.049 1.00 35.21 H new ATOM 0 HA TYR A 13 3.329 -2.679 -7.296 1.00 64.11 H new ATOM 0 HB2 TYR A 13 3.649 -0.340 -7.635 1.00 2.35 H new ATOM 0 HB3 TYR A 13 3.348 0.034 -5.950 1.00 2.35 H new ATOM 0 HD1 TYR A 13 5.582 -2.624 -7.340 1.00 64.31 H new ATOM 0 HD2 TYR A 13 5.349 1.093 -5.271 1.00 20.11 H new ATOM 0 HE1 TYR A 13 7.993 -2.730 -6.881 1.00 45.14 H new ATOM 0 HE2 TYR A 13 7.762 0.995 -4.820 1.00 41.22 H new ATOM 0 HH TYR A 13 9.530 -0.816 -4.610 1.00 23.23 H new ATOM 164 N TRP A 14 4.152 -3.913 -5.332 1.00 15.23 N ATOM 165 CA TRP A 14 4.658 -4.675 -4.196 1.00 63.12 C ATOM 166 C TRP A 14 6.183 -4.654 -4.165 1.00 3.04 C ATOM 167 O TRP A 14 6.839 -5.064 -5.121 1.00 72.34 O ATOM 168 CB TRP A 14 4.156 -6.118 -4.259 1.00 4.23 C ATOM 169 CG TRP A 14 2.662 -6.227 -4.276 1.00 43.12 C ATOM 170 CD1 TRP A 14 1.845 -6.122 -5.365 1.00 61.41 C ATOM 171 CD2 TRP A 14 1.806 -6.460 -3.152 1.00 25.42 C ATOM 172 NE1 TRP A 14 0.534 -6.276 -4.987 1.00 21.23 N ATOM 173 CE2 TRP A 14 0.483 -6.485 -3.633 1.00 43.05 C ATOM 174 CE3 TRP A 14 2.030 -6.652 -1.786 1.00 33.33 C ATOM 175 CZ2 TRP A 14 -0.610 -6.694 -2.796 1.00 4.50 C ATOM 176 CZ3 TRP A 14 0.945 -6.858 -0.956 1.00 52.22 C ATOM 177 CH2 TRP A 14 -0.361 -6.878 -1.463 1.00 34.51 C ATOM 0 H TRP A 14 4.279 -4.369 -6.236 1.00 15.23 H new ATOM 0 HA TRP A 14 4.287 -4.210 -3.283 1.00 63.12 H new ATOM 0 HB2 TRP A 14 4.558 -6.596 -5.152 1.00 4.23 H new ATOM 0 HB3 TRP A 14 4.543 -6.668 -3.401 1.00 4.23 H new ATOM 0 HD1 TRP A 14 2.181 -5.944 -6.376 1.00 61.41 H new ATOM 0 HE1 TRP A 14 -0.271 -6.241 -5.612 1.00 21.23 H new ATOM 0 HE3 TRP A 14 3.033 -6.640 -1.386 1.00 33.33 H new ATOM 0 HZ2 TRP A 14 -1.618 -6.710 -3.185 1.00 4.50 H new ATOM 0 HZ3 TRP A 14 1.106 -7.006 0.102 1.00 52.22 H new ATOM 0 HH2 TRP A 14 -1.188 -7.042 -0.788 1.00 34.51 H new ATOM 188 N PHE A 15 6.741 -4.175 -3.057 1.00 71.31 N ATOM 189 CA PHE A 15 8.189 -4.101 -2.902 1.00 20.14 C ATOM 190 C PHE A 15 8.795 -5.495 -2.776 1.00 62.45 C ATOM 191 O PHE A 15 8.559 -6.200 -1.795 1.00 30.32 O ATOM 192 CB PHE A 15 8.549 -3.263 -1.672 1.00 72.24 C ATOM 193 CG PHE A 15 8.331 -1.790 -1.866 1.00 33.33 C ATOM 194 CD1 PHE A 15 9.295 -1.008 -2.480 1.00 20.44 C ATOM 195 CD2 PHE A 15 7.160 -1.187 -1.434 1.00 22.11 C ATOM 196 CE1 PHE A 15 9.097 0.348 -2.658 1.00 32.42 C ATOM 197 CE2 PHE A 15 6.956 0.168 -1.610 1.00 70.21 C ATOM 198 CZ PHE A 15 7.925 0.937 -2.224 1.00 63.30 C ATOM 0 H PHE A 15 6.213 -3.833 -2.254 1.00 71.31 H new ATOM 0 HA PHE A 15 8.601 -3.625 -3.792 1.00 20.14 H new ATOM 0 HB2 PHE A 15 7.953 -3.602 -0.824 1.00 72.24 H new ATOM 0 HB3 PHE A 15 9.594 -3.437 -1.417 1.00 72.24 H new ATOM 0 HD1 PHE A 15 10.212 -1.463 -2.824 1.00 20.44 H new ATOM 0 HD2 PHE A 15 6.398 -1.783 -0.954 1.00 22.11 H new ATOM 0 HE1 PHE A 15 9.858 0.947 -3.136 1.00 32.42 H new ATOM 0 HE2 PHE A 15 6.040 0.626 -1.268 1.00 70.21 H new ATOM 0 HZ PHE A 15 7.767 1.996 -2.365 1.00 63.30 H new ATOM 208 N TYR A 16 9.575 -5.887 -3.777 1.00 53.23 N ATOM 209 CA TYR A 16 10.213 -7.198 -3.781 1.00 71.23 C ATOM 210 C TYR A 16 9.181 -8.306 -3.593 1.00 62.30 C ATOM 211 O TYR A 16 9.180 -9.003 -2.578 1.00 60.44 O ATOM 212 CB TYR A 16 11.270 -7.278 -2.679 1.00 41.25 C ATOM 213 CG TYR A 16 12.432 -6.332 -2.886 1.00 14.34 C ATOM 214 CD1 TYR A 16 12.293 -4.969 -2.652 1.00 35.42 C ATOM 215 CD2 TYR A 16 13.667 -6.801 -3.314 1.00 2.15 C ATOM 216 CE1 TYR A 16 13.350 -4.101 -2.840 1.00 20.31 C ATOM 217 CE2 TYR A 16 14.732 -5.940 -3.502 1.00 13.34 C ATOM 218 CZ TYR A 16 14.568 -4.591 -3.264 1.00 34.42 C ATOM 219 OH TYR A 16 15.625 -3.730 -3.452 1.00 21.22 O ATOM 0 H TYR A 16 9.781 -5.315 -4.596 1.00 53.23 H new ATOM 0 HA TYR A 16 10.696 -7.336 -4.748 1.00 71.23 H new ATOM 0 HB2 TYR A 16 10.800 -7.059 -1.720 1.00 41.25 H new ATOM 0 HB3 TYR A 16 11.648 -8.299 -2.623 1.00 41.25 H new ATOM 0 HD1 TYR A 16 11.342 -4.582 -2.317 1.00 35.42 H new ATOM 0 HD2 TYR A 16 13.798 -7.856 -3.503 1.00 2.15 H new ATOM 0 HE1 TYR A 16 13.224 -3.044 -2.656 1.00 20.31 H new ATOM 0 HE2 TYR A 16 15.687 -6.321 -3.833 1.00 13.34 H new ATOM 0 HH TYR A 16 16.410 -4.236 -3.751 1.00 21.22 H new ATOM 229 N ARG A 17 8.304 -8.463 -4.580 1.00 11.33 N ATOM 230 CA ARG A 17 7.265 -9.485 -4.523 1.00 42.05 C ATOM 231 C ARG A 17 6.900 -9.966 -5.925 1.00 34.00 C ATOM 232 O ARG A 17 5.872 -9.589 -6.488 1.00 53.10 O ATOM 233 CB ARG A 17 6.022 -8.942 -3.818 1.00 12.43 C ATOM 234 CG ARG A 17 5.914 -9.364 -2.362 1.00 71.22 C ATOM 235 CD ARG A 17 5.269 -8.280 -1.513 1.00 72.01 C ATOM 236 NE ARG A 17 5.318 -8.599 -0.089 1.00 11.22 N ATOM 237 CZ ARG A 17 5.142 -7.698 0.872 1.00 13.24 C ATOM 238 NH1 ARG A 17 4.906 -6.431 0.562 1.00 4.14 N ATOM 239 NH2 ARG A 17 5.202 -8.065 2.146 1.00 52.32 N ATOM 0 H ARG A 17 8.292 -7.896 -5.428 1.00 11.33 H new ATOM 0 HA ARG A 17 7.653 -10.331 -3.956 1.00 42.05 H new ATOM 0 HB2 ARG A 17 6.030 -7.853 -3.872 1.00 12.43 H new ATOM 0 HB3 ARG A 17 5.134 -9.281 -4.352 1.00 12.43 H new ATOM 0 HG2 ARG A 17 5.328 -10.280 -2.290 1.00 71.22 H new ATOM 0 HG3 ARG A 17 6.907 -9.589 -1.973 1.00 71.22 H new ATOM 0 HD2 ARG A 17 5.776 -7.331 -1.690 1.00 72.01 H new ATOM 0 HD3 ARG A 17 4.231 -8.149 -1.820 1.00 72.01 H new ATOM 0 HE ARG A 17 5.497 -9.566 0.183 1.00 11.22 H new ATOM 0 HH11 ARG A 17 4.859 -6.145 -0.416 1.00 4.14 H new ATOM 0 HH12 ARG A 17 4.771 -5.742 1.302 1.00 4.14 H new ATOM 0 HH21 ARG A 17 5.383 -9.039 2.388 1.00 52.32 H new ATOM 0 HH22 ARG A 17 5.067 -7.373 2.883 1.00 52.32 H new ATOM 253 N PRO A 18 7.760 -10.817 -6.502 1.00 71.14 N ATOM 254 CA PRO A 18 7.548 -11.367 -7.844 1.00 22.21 C ATOM 255 C PRO A 18 6.388 -12.355 -7.890 1.00 34.53 C ATOM 256 O PRO A 18 5.949 -12.763 -8.965 1.00 61.22 O ATOM 257 CB PRO A 18 8.869 -12.080 -8.148 1.00 33.34 C ATOM 258 CG PRO A 18 9.433 -12.417 -6.811 1.00 72.44 C ATOM 259 CD PRO A 18 9.005 -11.309 -5.889 1.00 72.33 C ATOM 0 HA PRO A 18 7.290 -10.592 -8.565 1.00 22.21 H new ATOM 0 HB2 PRO A 18 8.707 -12.976 -8.747 1.00 33.34 H new ATOM 0 HB3 PRO A 18 9.545 -11.438 -8.713 1.00 33.34 H new ATOM 0 HG2 PRO A 18 9.061 -13.380 -6.462 1.00 72.44 H new ATOM 0 HG3 PRO A 18 10.520 -12.491 -6.853 1.00 72.44 H new ATOM 0 HD2 PRO A 18 8.837 -11.672 -4.875 1.00 72.33 H new ATOM 0 HD3 PRO A 18 9.759 -10.525 -5.826 1.00 72.33 H new ATOM 267 N SER A 19 5.894 -12.735 -6.715 1.00 73.12 N ATOM 268 CA SER A 19 4.785 -13.678 -6.621 1.00 61.31 C ATOM 269 C SER A 19 3.587 -13.040 -5.926 1.00 53.03 C ATOM 270 O SER A 19 3.561 -12.909 -4.702 1.00 41.15 O ATOM 271 CB SER A 19 5.220 -14.935 -5.864 1.00 55.11 C ATOM 272 OG SER A 19 6.139 -14.617 -4.834 1.00 10.44 O ATOM 0 H SER A 19 6.244 -12.404 -5.816 1.00 73.12 H new ATOM 0 HA SER A 19 4.489 -13.956 -7.633 1.00 61.31 H new ATOM 0 HB2 SER A 19 4.346 -15.427 -5.437 1.00 55.11 H new ATOM 0 HB3 SER A 19 5.676 -15.641 -6.557 1.00 55.11 H new ATOM 0 HG SER A 19 6.400 -15.436 -4.364 1.00 10.44 H new ATOM 278 N CYS A 20 2.594 -12.645 -6.716 1.00 73.14 N ATOM 279 CA CYS A 20 1.391 -12.020 -6.179 1.00 2.23 C ATOM 280 C CYS A 20 0.692 -12.947 -5.189 1.00 11.53 C ATOM 281 O CYS A 20 0.819 -14.170 -5.249 1.00 1.44 O ATOM 282 CB CYS A 20 0.432 -11.652 -7.314 1.00 22.32 C ATOM 283 SG CYS A 20 1.131 -10.491 -8.530 1.00 54.20 S ATOM 0 H CYS A 20 2.599 -12.747 -7.731 1.00 73.14 H new ATOM 0 HA CYS A 20 1.687 -11.112 -5.653 1.00 2.23 H new ATOM 0 HB2 CYS A 20 0.130 -12.563 -7.830 1.00 22.32 H new ATOM 0 HB3 CYS A 20 -0.470 -11.214 -6.886 1.00 22.32 H new ATOM 288 N PRO A 21 -0.063 -12.351 -4.254 1.00 75.20 N ATOM 289 CA PRO A 21 -0.799 -13.104 -3.232 1.00 43.22 C ATOM 290 C PRO A 21 -1.967 -13.889 -3.819 1.00 53.42 C ATOM 291 O PRO A 21 -2.510 -13.526 -4.863 1.00 74.23 O ATOM 292 CB PRO A 21 -1.307 -12.015 -2.286 1.00 42.40 C ATOM 293 CG PRO A 21 -1.381 -10.786 -3.127 1.00 72.41 C ATOM 294 CD PRO A 21 -0.261 -10.898 -4.122 1.00 45.13 C ATOM 0 HA PRO A 21 -0.172 -13.851 -2.745 1.00 43.22 H new ATOM 0 HB2 PRO A 21 -2.283 -12.272 -1.874 1.00 42.40 H new ATOM 0 HB3 PRO A 21 -0.631 -11.877 -1.442 1.00 42.40 H new ATOM 0 HG2 PRO A 21 -2.345 -10.715 -3.631 1.00 72.41 H new ATOM 0 HG3 PRO A 21 -1.273 -9.889 -2.517 1.00 72.41 H new ATOM 0 HD2 PRO A 21 -0.524 -10.440 -5.076 1.00 45.13 H new ATOM 0 HD3 PRO A 21 0.642 -10.400 -3.768 1.00 45.13 H new ATOM 302 N THR A 22 -2.352 -14.965 -3.141 1.00 42.21 N ATOM 303 CA THR A 22 -3.455 -15.800 -3.595 1.00 75.51 C ATOM 304 C THR A 22 -4.784 -15.313 -3.027 1.00 70.12 C ATOM 305 O THR A 22 -5.843 -15.551 -3.609 1.00 33.03 O ATOM 306 CB THR A 22 -3.248 -17.273 -3.193 1.00 33.32 C ATOM 307 OG1 THR A 22 -1.868 -17.628 -3.327 1.00 25.22 O ATOM 308 CG2 THR A 22 -4.100 -18.194 -4.053 1.00 31.53 C ATOM 0 H THR A 22 -1.915 -15.279 -2.274 1.00 42.21 H new ATOM 0 HA THR A 22 -3.479 -15.727 -4.682 1.00 75.51 H new ATOM 0 HB THR A 22 -3.553 -17.389 -2.153 1.00 33.32 H new ATOM 0 HG1 THR A 22 -1.745 -18.565 -3.068 1.00 25.22 H new ATOM 0 HG21 THR A 22 -3.937 -19.228 -3.751 1.00 31.53 H new ATOM 0 HG22 THR A 22 -5.152 -17.940 -3.926 1.00 31.53 H new ATOM 0 HG23 THR A 22 -3.822 -18.074 -5.100 1.00 31.53 H new ATOM 316 N ASP A 23 -4.721 -14.630 -1.890 1.00 33.22 N ATOM 317 CA ASP A 23 -5.920 -14.107 -1.245 1.00 2.20 C ATOM 318 C ASP A 23 -6.587 -13.047 -2.116 1.00 34.23 C ATOM 319 O ASP A 23 -7.793 -12.819 -2.019 1.00 32.44 O ATOM 320 CB ASP A 23 -5.572 -13.516 0.122 1.00 11.24 C ATOM 321 CG ASP A 23 -5.562 -14.562 1.219 1.00 15.24 C ATOM 322 OD1 ASP A 23 -6.479 -15.409 1.239 1.00 20.24 O ATOM 323 OD2 ASP A 23 -4.637 -14.533 2.058 1.00 12.31 O ATOM 0 H ASP A 23 -3.853 -14.425 -1.396 1.00 33.22 H new ATOM 0 HA ASP A 23 -6.619 -14.932 -1.109 1.00 2.20 H new ATOM 0 HB2 ASP A 23 -4.593 -13.039 0.070 1.00 11.24 H new ATOM 0 HB3 ASP A 23 -6.293 -12.738 0.372 1.00 11.24 H new ATOM 328 N ARG A 24 -5.795 -12.402 -2.966 1.00 32.55 N ATOM 329 CA ARG A 24 -6.309 -11.365 -3.852 1.00 42.13 C ATOM 330 C ARG A 24 -6.768 -11.963 -5.180 1.00 15.23 C ATOM 331 O ARG A 24 -6.647 -13.166 -5.405 1.00 33.14 O ATOM 332 CB ARG A 24 -5.238 -10.302 -4.104 1.00 12.24 C ATOM 333 CG ARG A 24 -4.694 -9.673 -2.831 1.00 74.03 C ATOM 334 CD ARG A 24 -5.572 -8.525 -2.358 1.00 64.01 C ATOM 335 NE ARG A 24 -6.791 -8.999 -1.708 1.00 43.33 N ATOM 336 CZ ARG A 24 -7.748 -8.193 -1.264 1.00 11.32 C ATOM 337 NH1 ARG A 24 -7.628 -6.879 -1.398 1.00 53.10 N ATOM 338 NH2 ARG A 24 -8.828 -8.701 -0.683 1.00 53.51 N ATOM 0 H ARG A 24 -4.795 -12.579 -3.060 1.00 32.55 H new ATOM 0 HA ARG A 24 -7.166 -10.900 -3.366 1.00 42.13 H new ATOM 0 HB2 ARG A 24 -4.414 -10.752 -4.658 1.00 12.24 H new ATOM 0 HB3 ARG A 24 -5.657 -9.519 -4.736 1.00 12.24 H new ATOM 0 HG2 ARG A 24 -4.630 -10.429 -2.049 1.00 74.03 H new ATOM 0 HG3 ARG A 24 -3.682 -9.310 -3.007 1.00 74.03 H new ATOM 0 HD2 ARG A 24 -5.010 -7.901 -1.663 1.00 64.01 H new ATOM 0 HD3 ARG A 24 -5.836 -7.896 -3.208 1.00 64.01 H new ATOM 0 HE ARG A 24 -6.914 -10.005 -1.589 1.00 43.33 H new ATOM 0 HH11 ARG A 24 -6.799 -6.485 -1.843 1.00 53.10 H new ATOM 0 HH12 ARG A 24 -8.365 -6.262 -1.056 1.00 53.10 H new ATOM 0 HH21 ARG A 24 -8.923 -9.711 -0.577 1.00 53.51 H new ATOM 0 HH22 ARG A 24 -9.563 -8.081 -0.342 1.00 53.51 H new ATOM 352 N GLY A 25 -7.296 -11.112 -6.054 1.00 72.33 N ATOM 353 CA GLY A 25 -7.767 -11.574 -7.347 1.00 22.22 C ATOM 354 C GLY A 25 -7.047 -10.903 -8.500 1.00 3.34 C ATOM 355 O GLY A 25 -7.655 -10.169 -9.278 1.00 54.01 O ATOM 0 H GLY A 25 -7.406 -10.111 -5.890 1.00 72.33 H new ATOM 0 HA2 GLY A 25 -7.630 -12.653 -7.416 1.00 22.22 H new ATOM 0 HA3 GLY A 25 -8.837 -11.383 -7.430 1.00 22.22 H new ATOM 359 N TYR A 26 -5.747 -11.154 -8.610 1.00 2.43 N ATOM 360 CA TYR A 26 -4.942 -10.565 -9.673 1.00 63.04 C ATOM 361 C TYR A 26 -4.851 -11.504 -10.872 1.00 24.24 C ATOM 362 O TYR A 26 -4.828 -12.726 -10.718 1.00 74.05 O ATOM 363 CB TYR A 26 -3.538 -10.238 -9.159 1.00 74.41 C ATOM 364 CG TYR A 26 -3.531 -9.294 -7.978 1.00 25.41 C ATOM 365 CD1 TYR A 26 -4.158 -8.057 -8.049 1.00 22.11 C ATOM 366 CD2 TYR A 26 -2.896 -9.642 -6.791 1.00 14.32 C ATOM 367 CE1 TYR A 26 -4.152 -7.191 -6.972 1.00 20.14 C ATOM 368 CE2 TYR A 26 -2.888 -8.783 -5.709 1.00 4.35 C ATOM 369 CZ TYR A 26 -3.516 -7.558 -5.804 1.00 61.45 C ATOM 370 OH TYR A 26 -3.509 -6.699 -4.729 1.00 71.52 O ATOM 0 H TYR A 26 -5.228 -11.762 -7.976 1.00 2.43 H new ATOM 0 HA TYR A 26 -5.428 -9.643 -9.992 1.00 63.04 H new ATOM 0 HB2 TYR A 26 -3.039 -11.165 -8.876 1.00 74.41 H new ATOM 0 HB3 TYR A 26 -2.957 -9.798 -9.969 1.00 74.41 H new ATOM 0 HD1 TYR A 26 -4.659 -7.767 -8.961 1.00 22.11 H new ATOM 0 HD2 TYR A 26 -2.401 -10.599 -6.714 1.00 14.32 H new ATOM 0 HE1 TYR A 26 -4.643 -6.232 -7.044 1.00 20.14 H new ATOM 0 HE2 TYR A 26 -2.392 -9.069 -4.793 1.00 4.35 H new ATOM 0 HH TYR A 26 -3.478 -7.216 -3.897 1.00 71.52 H new ATOM 380 N THR A 27 -4.799 -10.925 -12.067 1.00 64.31 N ATOM 381 CA THR A 27 -4.710 -11.708 -13.292 1.00 74.44 C ATOM 382 C THR A 27 -3.398 -11.443 -14.023 1.00 54.10 C ATOM 383 O THR A 27 -2.744 -12.368 -14.501 1.00 51.23 O ATOM 384 CB THR A 27 -5.884 -11.402 -14.241 1.00 54.44 C ATOM 385 OG1 THR A 27 -6.037 -9.986 -14.390 1.00 4.44 O ATOM 386 CG2 THR A 27 -7.178 -12.003 -13.715 1.00 23.35 C ATOM 0 H THR A 27 -4.817 -9.916 -12.212 1.00 64.31 H new ATOM 0 HA THR A 27 -4.753 -12.757 -12.999 1.00 74.44 H new ATOM 0 HB THR A 27 -5.663 -11.848 -15.211 1.00 54.44 H new ATOM 0 HG1 THR A 27 -6.784 -9.800 -14.996 1.00 4.44 H new ATOM 0 HG21 THR A 27 -7.992 -11.773 -14.403 1.00 23.35 H new ATOM 0 HG22 THR A 27 -7.069 -13.084 -13.630 1.00 23.35 H new ATOM 0 HG23 THR A 27 -7.402 -11.583 -12.734 1.00 23.35 H new ATOM 394 N GLY A 28 -3.020 -10.171 -14.104 1.00 64.22 N ATOM 395 CA GLY A 28 -1.787 -9.806 -14.777 1.00 4.41 C ATOM 396 C GLY A 28 -0.783 -9.162 -13.840 1.00 21.43 C ATOM 397 O GLY A 28 -1.162 -8.477 -12.890 1.00 73.32 O ATOM 0 H GLY A 28 -3.545 -9.387 -13.716 1.00 64.22 H new ATOM 0 HA2 GLY A 28 -1.343 -10.696 -15.224 1.00 4.41 H new ATOM 0 HA3 GLY A 28 -2.012 -9.118 -15.592 1.00 4.41 H new ATOM 401 N SER A 29 0.500 -9.383 -14.107 1.00 31.41 N ATOM 402 CA SER A 29 1.560 -8.823 -13.278 1.00 24.34 C ATOM 403 C SER A 29 2.687 -8.262 -14.140 1.00 54.24 C ATOM 404 O SER A 29 3.123 -8.896 -15.102 1.00 11.10 O ATOM 405 CB SER A 29 2.112 -9.891 -12.330 1.00 0.22 C ATOM 406 OG SER A 29 2.843 -10.875 -13.041 1.00 42.11 O ATOM 0 H SER A 29 0.830 -9.946 -14.891 1.00 31.41 H new ATOM 0 HA SER A 29 1.136 -8.008 -12.691 1.00 24.34 H new ATOM 0 HB2 SER A 29 2.755 -9.423 -11.585 1.00 0.22 H new ATOM 0 HB3 SER A 29 1.291 -10.363 -11.791 1.00 0.22 H new ATOM 0 HG SER A 29 3.186 -11.545 -12.413 1.00 42.11 H new ATOM 412 N CYS A 30 3.152 -7.068 -13.791 1.00 4.24 N ATOM 413 CA CYS A 30 4.228 -6.419 -14.531 1.00 74.15 C ATOM 414 C CYS A 30 5.421 -6.138 -13.624 1.00 60.00 C ATOM 415 O CYS A 30 5.293 -5.463 -12.602 1.00 33.04 O ATOM 416 CB CYS A 30 3.728 -5.113 -15.155 1.00 23.45 C ATOM 417 SG CYS A 30 2.181 -5.285 -16.100 1.00 31.30 S ATOM 0 H CYS A 30 2.800 -6.529 -12.999 1.00 4.24 H new ATOM 0 HA CYS A 30 4.550 -7.094 -15.324 1.00 74.15 H new ATOM 0 HB2 CYS A 30 3.578 -4.379 -14.363 1.00 23.45 H new ATOM 0 HB3 CYS A 30 4.502 -4.718 -15.814 1.00 23.45 H new ATOM 422 N ARG A 31 6.583 -6.660 -14.005 1.00 34.11 N ATOM 423 CA ARG A 31 7.800 -6.467 -13.225 1.00 71.23 C ATOM 424 C ARG A 31 8.058 -4.983 -12.979 1.00 31.13 C ATOM 425 O ARG A 31 7.887 -4.156 -13.875 1.00 42.24 O ATOM 426 CB ARG A 31 8.996 -7.091 -13.945 1.00 43.41 C ATOM 427 CG ARG A 31 9.006 -8.611 -13.907 1.00 4.53 C ATOM 428 CD ARG A 31 10.422 -9.160 -13.969 1.00 20.54 C ATOM 429 NE ARG A 31 10.614 -10.049 -15.112 1.00 2.42 N ATOM 430 CZ ARG A 31 10.760 -9.619 -16.360 1.00 41.23 C ATOM 431 NH1 ARG A 31 10.737 -8.319 -16.624 1.00 71.14 N ATOM 432 NH2 ARG A 31 10.931 -10.489 -17.348 1.00 4.25 N ATOM 0 H ARG A 31 6.707 -7.220 -14.849 1.00 34.11 H new ATOM 0 HA ARG A 31 7.667 -6.960 -12.262 1.00 71.23 H new ATOM 0 HB2 ARG A 31 8.995 -6.762 -14.984 1.00 43.41 H new ATOM 0 HB3 ARG A 31 9.916 -6.719 -13.493 1.00 43.41 H new ATOM 0 HG2 ARG A 31 8.520 -8.956 -12.994 1.00 4.53 H new ATOM 0 HG3 ARG A 31 8.426 -9.001 -14.744 1.00 4.53 H new ATOM 0 HD2 ARG A 31 11.129 -8.333 -14.030 1.00 20.54 H new ATOM 0 HD3 ARG A 31 10.642 -9.700 -13.048 1.00 20.54 H new ATOM 0 HE ARG A 31 10.637 -11.055 -14.942 1.00 2.42 H new ATOM 0 HH11 ARG A 31 10.607 -7.647 -15.868 1.00 71.14 H new ATOM 0 HH12 ARG A 31 10.849 -7.991 -17.583 1.00 71.14 H new ATOM 0 HH21 ARG A 31 10.950 -11.489 -17.149 1.00 4.25 H new ATOM 0 HH22 ARG A 31 11.043 -10.157 -18.306 1.00 4.25 H new ATOM 446 N TYR A 32 8.468 -4.654 -11.760 1.00 64.31 N ATOM 447 CA TYR A 32 8.747 -3.270 -11.394 1.00 64.15 C ATOM 448 C TYR A 32 10.235 -3.068 -11.119 1.00 54.20 C ATOM 449 O TYR A 32 10.991 -4.031 -10.994 1.00 70.14 O ATOM 450 CB TYR A 32 7.930 -2.870 -10.165 1.00 31.54 C ATOM 451 CG TYR A 32 7.584 -1.399 -10.120 1.00 31.21 C ATOM 452 CD1 TYR A 32 6.541 -0.887 -10.882 1.00 70.30 C ATOM 453 CD2 TYR A 32 8.300 -0.521 -9.315 1.00 14.12 C ATOM 454 CE1 TYR A 32 6.222 0.456 -10.845 1.00 72.02 C ATOM 455 CE2 TYR A 32 7.985 0.823 -9.270 1.00 5.30 C ATOM 456 CZ TYR A 32 6.947 1.307 -10.037 1.00 54.21 C ATOM 457 OH TYR A 32 6.631 2.645 -9.996 1.00 44.53 O ATOM 0 H TYR A 32 8.615 -5.327 -11.008 1.00 64.31 H new ATOM 0 HA TYR A 32 8.462 -2.635 -12.233 1.00 64.15 H new ATOM 0 HB2 TYR A 32 7.009 -3.452 -10.147 1.00 31.54 H new ATOM 0 HB3 TYR A 32 8.490 -3.131 -9.267 1.00 31.54 H new ATOM 0 HD1 TYR A 32 5.970 -1.551 -11.514 1.00 70.30 H new ATOM 0 HD2 TYR A 32 9.116 -0.896 -8.715 1.00 14.12 H new ATOM 0 HE1 TYR A 32 5.409 0.838 -11.445 1.00 72.02 H new ATOM 0 HE2 TYR A 32 8.549 1.492 -8.637 1.00 5.30 H new ATOM 0 HH TYR A 32 7.236 3.105 -9.378 1.00 44.53 H new ATOM 467 N PHE A 33 10.645 -1.808 -11.025 1.00 44.03 N ATOM 468 CA PHE A 33 12.042 -1.478 -10.764 1.00 14.41 C ATOM 469 C PHE A 33 12.498 -2.057 -9.429 1.00 14.35 C ATOM 470 O PHE A 33 13.460 -2.823 -9.366 1.00 62.21 O ATOM 471 CB PHE A 33 12.239 0.040 -10.769 1.00 54.33 C ATOM 472 CG PHE A 33 13.581 0.469 -11.289 1.00 73.01 C ATOM 473 CD1 PHE A 33 13.780 0.676 -12.644 1.00 75.43 C ATOM 474 CD2 PHE A 33 14.643 0.665 -10.422 1.00 1.15 C ATOM 475 CE1 PHE A 33 15.014 1.071 -13.126 1.00 14.40 C ATOM 476 CE2 PHE A 33 15.879 1.061 -10.897 1.00 62.12 C ATOM 477 CZ PHE A 33 16.065 1.264 -12.251 1.00 70.44 C ATOM 0 H PHE A 33 10.031 -0.999 -11.125 1.00 44.03 H new ATOM 0 HA PHE A 33 12.647 -1.919 -11.556 1.00 14.41 H new ATOM 0 HB2 PHE A 33 11.459 0.497 -11.378 1.00 54.33 H new ATOM 0 HB3 PHE A 33 12.114 0.418 -9.754 1.00 54.33 H new ATOM 0 HD1 PHE A 33 12.961 0.527 -13.332 1.00 75.43 H new ATOM 0 HD2 PHE A 33 14.504 0.507 -9.363 1.00 1.15 H new ATOM 0 HE1 PHE A 33 15.156 1.228 -14.185 1.00 14.40 H new ATOM 0 HE2 PHE A 33 16.699 1.212 -10.210 1.00 62.12 H new ATOM 0 HZ PHE A 33 17.030 1.573 -12.624 1.00 70.44 H new ATOM 487 N LEU A 34 11.801 -1.683 -8.361 1.00 21.33 N ATOM 488 CA LEU A 34 12.133 -2.164 -7.023 1.00 62.33 C ATOM 489 C LEU A 34 11.069 -3.130 -6.512 1.00 73.12 C ATOM 490 O LEU A 34 10.747 -3.143 -5.325 1.00 50.11 O ATOM 491 CB LEU A 34 12.276 -0.987 -6.057 1.00 61.54 C ATOM 492 CG LEU A 34 13.591 -0.209 -6.138 1.00 74.45 C ATOM 493 CD1 LEU A 34 13.389 1.227 -5.681 1.00 14.23 C ATOM 494 CD2 LEU A 34 14.665 -0.890 -5.305 1.00 64.31 C ATOM 0 H LEU A 34 11.003 -1.049 -8.395 1.00 21.33 H new ATOM 0 HA LEU A 34 13.083 -2.696 -7.080 1.00 62.33 H new ATOM 0 HB2 LEU A 34 11.455 -0.293 -6.237 1.00 61.54 H new ATOM 0 HB3 LEU A 34 12.160 -1.361 -5.040 1.00 61.54 H new ATOM 0 HG LEU A 34 13.920 -0.195 -7.177 1.00 74.45 H new ATOM 0 HD11 LEU A 34 14.334 1.766 -5.745 1.00 14.23 H new ATOM 0 HD12 LEU A 34 12.651 1.712 -6.320 1.00 14.23 H new ATOM 0 HD13 LEU A 34 13.036 1.234 -4.650 1.00 14.23 H new ATOM 0 HD21 LEU A 34 15.593 -0.323 -5.374 1.00 64.31 H new ATOM 0 HD22 LEU A 34 14.344 -0.935 -4.264 1.00 64.31 H new ATOM 0 HD23 LEU A 34 14.829 -1.901 -5.678 1.00 64.31 H new ATOM 506 N GLY A 35 10.527 -3.940 -7.417 1.00 50.43 N ATOM 507 CA GLY A 35 9.506 -4.899 -7.038 1.00 45.32 C ATOM 508 C GLY A 35 8.679 -5.363 -8.221 1.00 31.24 C ATOM 509 O GLY A 35 9.215 -5.637 -9.295 1.00 44.55 O ATOM 0 H GLY A 35 10.777 -3.949 -8.406 1.00 50.43 H new ATOM 0 HA2 GLY A 35 9.979 -5.762 -6.568 1.00 45.32 H new ATOM 0 HA3 GLY A 35 8.849 -4.450 -6.293 1.00 45.32 H new ATOM 513 N THR A 36 7.368 -5.455 -8.024 1.00 71.21 N ATOM 514 CA THR A 36 6.465 -5.893 -9.082 1.00 3.45 C ATOM 515 C THR A 36 5.103 -5.222 -8.955 1.00 12.42 C ATOM 516 O THR A 36 4.754 -4.696 -7.896 1.00 64.52 O ATOM 517 CB THR A 36 6.276 -7.421 -9.062 1.00 64.51 C ATOM 518 OG1 THR A 36 7.511 -8.064 -8.728 1.00 1.12 O ATOM 519 CG2 THR A 36 5.787 -7.923 -10.413 1.00 33.45 C ATOM 0 H THR A 36 6.907 -5.232 -7.142 1.00 71.21 H new ATOM 0 HA THR A 36 6.922 -5.603 -10.028 1.00 3.45 H new ATOM 0 HB THR A 36 5.526 -7.662 -8.308 1.00 64.51 H new ATOM 0 HG1 THR A 36 7.779 -8.658 -9.460 1.00 1.12 H new ATOM 0 HG21 THR A 36 5.661 -9.005 -10.375 1.00 33.45 H new ATOM 0 HG22 THR A 36 4.832 -7.454 -10.651 1.00 33.45 H new ATOM 0 HG23 THR A 36 6.517 -7.670 -11.181 1.00 33.45 H new ATOM 527 N CYS A 37 4.333 -5.243 -10.038 1.00 25.14 N ATOM 528 CA CYS A 37 3.008 -4.637 -10.048 1.00 31.32 C ATOM 529 C CYS A 37 1.933 -5.684 -10.331 1.00 1.14 C ATOM 530 O CYS A 37 1.880 -6.256 -11.420 1.00 45.10 O ATOM 531 CB CYS A 37 2.940 -3.525 -11.096 1.00 23.22 C ATOM 532 SG CYS A 37 1.371 -2.600 -11.099 1.00 71.22 S ATOM 0 H CYS A 37 4.605 -5.674 -10.921 1.00 25.14 H new ATOM 0 HA CYS A 37 2.824 -4.210 -9.062 1.00 31.32 H new ATOM 0 HB2 CYS A 37 3.760 -2.828 -10.924 1.00 23.22 H new ATOM 0 HB3 CYS A 37 3.094 -3.961 -12.083 1.00 23.22 H new ATOM 537 N CYS A 38 1.079 -5.928 -9.343 1.00 62.51 N ATOM 538 CA CYS A 38 0.006 -6.905 -9.484 1.00 14.10 C ATOM 539 C CYS A 38 -1.306 -6.221 -9.859 1.00 71.52 C ATOM 540 O CYS A 38 -1.778 -5.329 -9.154 1.00 13.51 O ATOM 541 CB CYS A 38 -0.170 -7.692 -8.184 1.00 44.32 C ATOM 542 SG CYS A 38 1.283 -8.685 -7.715 1.00 31.13 S ATOM 0 H CYS A 38 1.109 -5.463 -8.436 1.00 62.51 H new ATOM 0 HA CYS A 38 0.278 -7.594 -10.284 1.00 14.10 H new ATOM 0 HB2 CYS A 38 -0.396 -6.995 -7.377 1.00 44.32 H new ATOM 0 HB3 CYS A 38 -1.031 -8.353 -8.285 1.00 44.32 H new ATOM 547 N THR A 39 -1.892 -6.646 -10.975 1.00 24.13 N ATOM 548 CA THR A 39 -3.147 -6.076 -11.444 1.00 14.31 C ATOM 549 C THR A 39 -4.232 -7.142 -11.545 1.00 31.23 C ATOM 550 O THR A 39 -3.955 -8.338 -11.632 1.00 21.43 O ATOM 551 CB THR A 39 -2.979 -5.400 -12.819 1.00 33.14 C ATOM 552 OG1 THR A 39 -1.982 -6.086 -13.582 1.00 61.42 O ATOM 553 CG2 THR A 39 -2.585 -3.939 -12.658 1.00 34.20 C ATOM 0 H THR A 39 -1.516 -7.384 -11.570 1.00 24.13 H new ATOM 0 HA THR A 39 -3.445 -5.326 -10.712 1.00 14.31 H new ATOM 0 HB THR A 39 -3.934 -5.447 -13.343 1.00 33.14 H new ATOM 0 HG1 THR A 39 -2.015 -7.044 -13.377 1.00 61.42 H new ATOM 0 HG21 THR A 39 -2.472 -3.482 -13.641 1.00 34.20 H new ATOM 0 HG22 THR A 39 -3.360 -3.413 -12.100 1.00 34.20 H new ATOM 0 HG23 THR A 39 -1.641 -3.874 -12.117 1.00 34.20 H new ATOM 561 N PRO A 40 -5.499 -6.701 -11.534 1.00 22.43 N ATOM 562 CA PRO A 40 -5.842 -5.280 -11.430 1.00 21.11 C ATOM 563 C PRO A 40 -5.527 -4.706 -10.053 1.00 32.05 C ATOM 564 O PRO A 40 -5.120 -5.432 -9.146 1.00 34.40 O ATOM 565 CB PRO A 40 -7.351 -5.259 -11.686 1.00 20.34 C ATOM 566 CG PRO A 40 -7.821 -6.617 -11.290 1.00 43.32 C ATOM 567 CD PRO A 40 -6.694 -7.557 -11.621 1.00 14.33 C ATOM 0 HA PRO A 40 -5.269 -4.671 -12.129 1.00 21.11 H new ATOM 0 HB2 PRO A 40 -7.842 -4.483 -11.098 1.00 20.34 H new ATOM 0 HB3 PRO A 40 -7.572 -5.053 -12.733 1.00 20.34 H new ATOM 0 HG2 PRO A 40 -8.060 -6.653 -10.227 1.00 43.32 H new ATOM 0 HG3 PRO A 40 -8.728 -6.889 -11.830 1.00 43.32 H new ATOM 0 HD2 PRO A 40 -6.645 -8.389 -10.918 1.00 14.33 H new ATOM 0 HD3 PRO A 40 -6.809 -7.987 -12.616 1.00 14.33 H new ATOM 575 N ALA A 41 -5.718 -3.400 -9.903 1.00 13.23 N ATOM 576 CA ALA A 41 -5.457 -2.730 -8.635 1.00 44.23 C ATOM 577 C ALA A 41 -6.564 -3.013 -7.626 1.00 25.22 C ATOM 578 O ALA A 41 -7.680 -2.512 -7.757 1.00 12.40 O ATOM 579 CB ALA A 41 -5.308 -1.231 -8.851 1.00 23.13 C ATOM 0 H ALA A 41 -6.053 -2.784 -10.644 1.00 13.23 H new ATOM 0 HA ALA A 41 -4.524 -3.123 -8.231 1.00 44.23 H new ATOM 0 HB1 ALA A 41 -5.113 -0.743 -7.896 1.00 23.13 H new ATOM 0 HB2 ALA A 41 -4.477 -1.042 -9.531 1.00 23.13 H new ATOM 0 HB3 ALA A 41 -6.227 -0.832 -9.281 1.00 23.13 H new ATOM 585 N ASP A 42 -6.248 -3.820 -6.619 1.00 62.51 N ATOM 586 CA ASP A 42 -7.216 -4.171 -5.587 1.00 3.14 C ATOM 587 C ASP A 42 -7.853 -2.919 -4.992 1.00 2.05 C ATOM 588 O ASP A 42 -9.053 -2.689 -5.144 1.00 63.44 O ATOM 589 CB ASP A 42 -6.543 -4.990 -4.483 1.00 61.40 C ATOM 590 CG ASP A 42 -5.844 -4.118 -3.460 1.00 11.10 C ATOM 591 OD1 ASP A 42 -5.300 -3.064 -3.851 1.00 44.41 O ATOM 592 OD2 ASP A 42 -5.839 -4.489 -2.268 1.00 11.24 O ATOM 0 H ASP A 42 -5.328 -4.243 -6.496 1.00 62.51 H new ATOM 0 HA ASP A 42 -8.000 -4.772 -6.048 1.00 3.14 H new ATOM 0 HB2 ASP A 42 -7.292 -5.604 -3.982 1.00 61.40 H new ATOM 0 HB3 ASP A 42 -5.819 -5.672 -4.930 1.00 61.40 H new