USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 320 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 Set 1.1: A 30 CYS SG : rot -1:sc= 0.279 USER MOD Set 1.2: A 52 CYS SG : rot 180:sc= 0.215 USER MOD Set 2.1: A 13 TYR OH : rot 180:sc=-0.00283 USER MOD Set 2.2: A 22 THR OG1 : rot 95:sc= 1.28 USER MOD Set 3.1: A 17 ASN :FLIP amide:sc= 0 F(o=-0.34,f=0.3) USER MOD Set 3.2: A 21 THR OG1 : rot 93:sc= 0.296 USER MOD Set 4.1: A 10 THR OG1 : rot -38:sc= 0.487 USER MOD Set 4.2: A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= 0.523 K(o=0.52,f=-8.6!) USER MOD Single : A 1 ASN N :NH3+ -157:sc= 1.35 (180deg=0.938) USER MOD Single : A 7 THR OG1 : rot 60:sc= -0.084 USER MOD Single : A 16 SER OG : rot -110:sc= 0.122 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0675 USER MOD Single : A 25 THR OG1 : rot -71:sc= 1.33 USER MOD Single : A 28 GLN : amide:sc=-0.000447 X(o=-0.00045,f=-0.067) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 18:sc= 1.29 USER MOD Single : A 44 GLN : amide:sc= -0.0695 X(o=-0.07,f=-0.12) USER MOD Single : A 47 GLN : amide:sc= -0.215 X(o=-0.21,f=-0.17) USER MOD Single : A 48 MET CE :methyl -158:sc= -0.176 (180deg=-0.719) USER MOD Single : A 49 SER OG : rot 160:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0.0393 X(o=0.039,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.908 6.538 -4.792 1.00 0.00 N ATOM 2 CA ASN A 1 -7.754 7.159 -5.448 1.00 0.00 C ATOM 3 C ASN A 1 -6.539 7.072 -4.551 1.00 0.00 C ATOM 4 O ASN A 1 -6.646 7.369 -3.368 1.00 0.00 O ATOM 5 CB ASN A 1 -8.033 8.587 -5.873 1.00 0.00 C ATOM 6 CG ASN A 1 -6.769 9.351 -6.248 1.00 0.00 C ATOM 7 OD1 ASN A 1 -6.061 9.851 -5.381 1.00 0.00 O ATOM 8 ND2 ASN A 1 -6.448 9.434 -7.524 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.602 6.249 -5.511 1.00 0.00 H new ATOM 0 H2 ASN A 1 -8.595 5.703 -4.257 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.347 7.221 -4.142 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.551 6.604 -6.364 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -8.714 8.581 -6.724 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.540 9.110 -5.062 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -5.597 9.921 -7.805 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -7.051 9.011 -8.230 1.00 0.00 H new ATOM 15 N PRO A 2 -5.409 6.603 -5.083 1.00 0.00 N ATOM 16 CA PRO A 2 -4.279 6.206 -4.271 1.00 0.00 C ATOM 17 C PRO A 2 -3.398 7.353 -3.755 1.00 0.00 C ATOM 18 O PRO A 2 -2.679 7.137 -2.780 1.00 0.00 O ATOM 19 CB PRO A 2 -3.534 5.164 -5.103 1.00 0.00 C ATOM 20 CG PRO A 2 -3.960 5.440 -6.544 1.00 0.00 C ATOM 21 CD PRO A 2 -5.271 6.174 -6.457 1.00 0.00 C ATOM 0 HA PRO A 2 -4.624 5.789 -3.325 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.455 5.260 -4.984 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.799 4.151 -4.799 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.212 6.038 -7.064 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.070 4.511 -7.103 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.283 7.028 -7.134 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.099 5.526 -6.747 1.00 0.00 H new ATOM 29 N GLU A 3 -3.471 8.559 -4.328 1.00 0.00 N ATOM 30 CA GLU A 3 -2.890 9.758 -3.716 1.00 0.00 C ATOM 31 C GLU A 3 -3.738 10.122 -2.502 1.00 0.00 C ATOM 32 O GLU A 3 -3.212 10.393 -1.430 1.00 0.00 O ATOM 33 CB GLU A 3 -2.855 10.917 -4.732 1.00 0.00 C ATOM 34 CG GLU A 3 -1.490 10.946 -5.414 1.00 0.00 C ATOM 35 CD GLU A 3 -1.383 11.903 -6.602 1.00 0.00 C ATOM 36 OE1 GLU A 3 -1.965 13.011 -6.621 1.00 0.00 O ATOM 37 OE2 GLU A 3 -0.662 11.525 -7.554 1.00 0.00 O ATOM 0 H GLU A 3 -3.931 8.731 -5.222 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.863 9.567 -3.406 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.643 10.790 -5.474 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.043 11.865 -4.227 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.737 11.221 -4.676 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.249 9.939 -5.755 1.00 0.00 H new ATOM 44 N ASP A 4 -5.061 10.049 -2.645 1.00 0.00 N ATOM 45 CA ASP A 4 -6.035 10.412 -1.616 1.00 0.00 C ATOM 46 C ASP A 4 -5.847 9.631 -0.314 1.00 0.00 C ATOM 47 O ASP A 4 -6.192 10.121 0.766 1.00 0.00 O ATOM 48 CB ASP A 4 -7.445 10.123 -2.154 1.00 0.00 C ATOM 49 CG ASP A 4 -8.370 11.307 -2.353 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.911 12.469 -2.424 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.564 11.027 -2.604 1.00 0.00 O ATOM 0 H ASP A 4 -5.498 9.725 -3.508 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.891 11.469 -1.390 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.342 9.611 -3.111 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.931 9.427 -1.470 1.00 0.00 H new ATOM 56 N TRP A 5 -5.344 8.397 -0.413 1.00 0.00 N ATOM 57 CA TRP A 5 -5.199 7.482 0.711 1.00 0.00 C ATOM 58 C TRP A 5 -3.754 7.337 1.185 1.00 0.00 C ATOM 59 O TRP A 5 -3.488 6.556 2.101 1.00 0.00 O ATOM 60 CB TRP A 5 -5.810 6.138 0.355 1.00 0.00 C ATOM 61 CG TRP A 5 -7.195 6.174 -0.203 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.234 6.895 0.267 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.711 5.422 -1.327 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.371 6.605 -0.459 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.111 5.651 -1.426 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.122 4.553 -2.264 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -9.903 4.956 -2.354 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.907 3.866 -3.208 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.304 4.027 -3.227 1.00 0.00 C ATOM 0 H TRP A 5 -5.021 8.003 -1.297 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.738 7.909 1.556 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.161 5.647 -0.370 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.817 5.516 1.250 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.183 7.594 1.088 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.282 7.037 -0.303 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.051 4.411 -2.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.967 5.133 -2.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.433 3.210 -3.923 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.911 3.444 -3.904 1.00 0.00 H new ATOM 80 N PHE A 6 -2.825 8.048 0.545 1.00 0.00 N ATOM 81 CA PHE A 6 -1.422 8.054 0.896 1.00 0.00 C ATOM 82 C PHE A 6 -1.247 8.740 2.254 1.00 0.00 C ATOM 83 O PHE A 6 -1.504 9.944 2.383 1.00 0.00 O ATOM 84 CB PHE A 6 -0.644 8.762 -0.206 1.00 0.00 C ATOM 85 CG PHE A 6 0.839 8.866 0.080 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.687 7.797 -0.260 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.367 10.008 0.711 1.00 0.00 C ATOM 88 CE1 PHE A 6 3.065 7.878 -0.014 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.744 10.090 0.967 1.00 0.00 C ATOM 90 CZ PHE A 6 3.588 9.032 0.586 1.00 0.00 C ATOM 0 H PHE A 6 -3.043 8.648 -0.251 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.036 7.038 0.985 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.789 8.227 -1.145 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.052 9.764 -0.343 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.274 6.908 -0.713 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.714 10.819 0.997 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.717 7.060 -0.284 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.154 10.962 1.455 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.651 9.109 0.758 1.00 0.00 H new ATOM 100 N THR A 7 -0.780 7.988 3.248 1.00 0.00 N ATOM 101 CA THR A 7 -0.323 8.497 4.531 1.00 0.00 C ATOM 102 C THR A 7 1.161 8.147 4.641 1.00 0.00 C ATOM 103 O THR A 7 1.500 6.963 4.622 1.00 0.00 O ATOM 104 CB THR A 7 -1.198 7.980 5.699 1.00 0.00 C ATOM 105 OG1 THR A 7 -0.500 8.036 6.918 1.00 0.00 O ATOM 106 CG2 THR A 7 -1.770 6.566 5.563 1.00 0.00 C ATOM 0 H THR A 7 -0.708 6.973 3.176 1.00 0.00 H new ATOM 0 HA THR A 7 -0.431 9.580 4.597 1.00 0.00 H new ATOM 0 HB THR A 7 -2.049 8.660 5.669 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.246 8.963 7.107 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.362 6.327 6.446 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.402 6.513 4.677 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.953 5.851 5.469 1.00 0.00 H new ATOM 114 N PRO A 8 2.075 9.128 4.723 1.00 0.00 N ATOM 115 CA PRO A 8 3.453 8.856 5.089 1.00 0.00 C ATOM 116 C PRO A 8 3.558 8.544 6.588 1.00 0.00 C ATOM 117 O PRO A 8 4.520 7.910 7.016 1.00 0.00 O ATOM 118 CB PRO A 8 4.210 10.122 4.699 1.00 0.00 C ATOM 119 CG PRO A 8 3.185 11.232 4.932 1.00 0.00 C ATOM 120 CD PRO A 8 1.856 10.561 4.595 1.00 0.00 C ATOM 0 HA PRO A 8 3.866 7.982 4.585 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.101 10.262 5.311 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.539 10.090 3.660 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.206 11.589 5.962 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.374 12.094 4.292 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.070 10.896 5.271 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.537 10.816 3.584 1.00 0.00 H new ATOM 128 N ASP A 9 2.559 8.921 7.396 1.00 0.00 N ATOM 129 CA ASP A 9 2.546 8.765 8.846 1.00 0.00 C ATOM 130 C ASP A 9 2.677 7.301 9.252 1.00 0.00 C ATOM 131 O ASP A 9 3.190 6.991 10.330 1.00 0.00 O ATOM 132 CB ASP A 9 1.241 9.316 9.428 1.00 0.00 C ATOM 133 CG ASP A 9 0.968 10.760 9.032 1.00 0.00 C ATOM 134 OD1 ASP A 9 0.368 10.966 7.952 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.355 11.676 9.792 1.00 0.00 O ATOM 0 H ASP A 9 1.709 9.358 7.040 1.00 0.00 H new ATOM 0 HA ASP A 9 3.398 9.320 9.238 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.411 8.692 9.096 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.278 9.245 10.515 1.00 0.00 H new ATOM 140 N THR A 10 2.241 6.395 8.374 1.00 0.00 N ATOM 141 CA THR A 10 2.407 4.962 8.554 1.00 0.00 C ATOM 142 C THR A 10 2.945 4.291 7.284 1.00 0.00 C ATOM 143 O THR A 10 2.696 3.099 7.094 1.00 0.00 O ATOM 144 CB THR A 10 1.100 4.380 9.132 1.00 0.00 C ATOM 145 OG1 THR A 10 1.207 3.002 9.460 1.00 0.00 O ATOM 146 CG2 THR A 10 -0.119 4.608 8.235 1.00 0.00 C ATOM 0 H THR A 10 1.758 6.644 7.511 1.00 0.00 H new ATOM 0 HA THR A 10 3.183 4.745 9.288 1.00 0.00 H new ATOM 0 HB THR A 10 0.941 4.940 10.053 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.758 2.548 8.789 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.002 4.173 8.703 1.00 0.00 H new ATOM 0 HG22 THR A 10 -0.273 5.678 8.095 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.048 4.136 7.267 1.00 0.00 H new ATOM 154 N CYS A 11 3.704 4.995 6.430 1.00 0.00 N ATOM 155 CA CYS A 11 4.313 4.395 5.245 1.00 0.00 C ATOM 156 C CYS A 11 5.777 4.796 5.099 1.00 0.00 C ATOM 157 O CYS A 11 6.136 5.956 5.299 1.00 0.00 O ATOM 158 CB CYS A 11 3.531 4.816 4.001 1.00 0.00 C ATOM 159 SG CYS A 11 3.877 3.854 2.511 1.00 0.00 S ATOM 0 H CYS A 11 3.908 5.988 6.545 1.00 0.00 H new ATOM 0 HA CYS A 11 4.277 3.311 5.358 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.466 4.745 4.220 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.745 5.865 3.795 1.00 0.00 H new ATOM 164 N ALA A 12 6.619 3.856 4.666 1.00 0.00 N ATOM 165 CA ALA A 12 8.054 4.057 4.504 1.00 0.00 C ATOM 166 C ALA A 12 8.399 4.757 3.184 1.00 0.00 C ATOM 167 O ALA A 12 9.569 5.065 2.947 1.00 0.00 O ATOM 168 CB ALA A 12 8.753 2.696 4.575 1.00 0.00 C ATOM 0 H ALA A 12 6.313 2.916 4.414 1.00 0.00 H new ATOM 0 HA ALA A 12 8.400 4.708 5.307 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.828 2.832 4.455 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.551 2.233 5.541 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.378 2.052 3.779 1.00 0.00 H new ATOM 174 N TYR A 13 7.423 5.001 2.302 1.00 0.00 N ATOM 175 CA TYR A 13 7.638 5.669 1.020 1.00 0.00 C ATOM 176 C TYR A 13 7.196 7.128 1.102 1.00 0.00 C ATOM 177 O TYR A 13 6.399 7.484 1.972 1.00 0.00 O ATOM 178 CB TYR A 13 6.913 4.917 -0.105 1.00 0.00 C ATOM 179 CG TYR A 13 7.618 3.636 -0.493 1.00 0.00 C ATOM 180 CD1 TYR A 13 7.406 2.454 0.232 1.00 0.00 C ATOM 181 CD2 TYR A 13 8.523 3.639 -1.564 1.00 0.00 C ATOM 182 CE1 TYR A 13 8.109 1.282 -0.100 1.00 0.00 C ATOM 183 CE2 TYR A 13 9.220 2.470 -1.908 1.00 0.00 C ATOM 184 CZ TYR A 13 9.030 1.287 -1.171 1.00 0.00 C ATOM 185 OH TYR A 13 9.744 0.184 -1.515 1.00 0.00 O ATOM 0 H TYR A 13 6.451 4.736 2.463 1.00 0.00 H new ATOM 0 HA TYR A 13 8.703 5.659 0.788 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.896 4.686 0.213 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.835 5.564 -0.979 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.700 2.444 1.049 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.685 4.546 -2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.944 0.376 0.465 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.905 2.479 -2.743 1.00 0.00 H new ATOM 0 HH TYR A 13 10.321 0.393 -2.279 1.00 0.00 H new ATOM 195 N GLY A 14 7.705 7.952 0.188 1.00 0.00 N ATOM 196 CA GLY A 14 7.345 9.351 0.017 1.00 0.00 C ATOM 197 C GLY A 14 6.404 9.550 -1.170 1.00 0.00 C ATOM 198 O GLY A 14 5.710 10.562 -1.206 1.00 0.00 O ATOM 0 H GLY A 14 8.411 7.645 -0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.868 9.718 0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.248 9.944 -0.130 1.00 0.00 H new ATOM 202 N ASP A 15 6.324 8.597 -2.104 1.00 0.00 N ATOM 203 CA ASP A 15 5.475 8.699 -3.285 1.00 0.00 C ATOM 204 C ASP A 15 4.360 7.694 -3.198 1.00 0.00 C ATOM 205 O ASP A 15 4.576 6.531 -2.857 1.00 0.00 O ATOM 206 CB ASP A 15 6.255 8.404 -4.574 1.00 0.00 C ATOM 207 CG ASP A 15 5.997 9.451 -5.648 1.00 0.00 C ATOM 208 OD1 ASP A 15 5.048 9.259 -6.440 1.00 0.00 O ATOM 209 OD2 ASP A 15 6.757 10.450 -5.691 1.00 0.00 O ATOM 0 H ASP A 15 6.854 7.727 -2.057 1.00 0.00 H new ATOM 0 HA ASP A 15 5.093 9.719 -3.316 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.322 8.367 -4.352 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.974 7.421 -4.951 1.00 0.00 H new ATOM 214 N SER A 16 3.183 8.132 -3.599 1.00 0.00 N ATOM 215 CA SER A 16 1.967 7.349 -3.635 1.00 0.00 C ATOM 216 C SER A 16 2.034 6.248 -4.699 1.00 0.00 C ATOM 217 O SER A 16 1.662 5.106 -4.422 1.00 0.00 O ATOM 218 CB SER A 16 0.805 8.319 -3.869 1.00 0.00 C ATOM 219 OG SER A 16 1.188 9.435 -4.664 1.00 0.00 O ATOM 0 H SER A 16 3.044 9.089 -3.924 1.00 0.00 H new ATOM 0 HA SER A 16 1.823 6.825 -2.690 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.014 7.791 -4.358 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.429 8.671 -2.908 1.00 0.00 H new ATOM 0 HG SER A 16 1.200 10.243 -4.109 1.00 0.00 H new ATOM 225 N ASN A 17 2.595 6.548 -5.880 1.00 0.00 N ATOM 226 CA ASN A 17 2.766 5.570 -6.954 1.00 0.00 C ATOM 227 C ASN A 17 3.714 4.499 -6.481 1.00 0.00 C ATOM 228 O ASN A 17 3.424 3.318 -6.641 1.00 0.00 O ATOM 229 CB ASN A 17 3.351 6.241 -8.201 1.00 0.00 C ATOM 230 CG ASN A 17 3.188 5.470 -9.501 1.00 0.00 C ATOM 231 OD1 ASN A 17 3.030 4.160 -9.494 1.00 0.00 O flip ATOM 232 ND2 ASN A 17 3.230 6.089 -10.561 1.00 0.00 N flip ATOM 0 H ASN A 17 2.942 7.478 -6.113 1.00 0.00 H new ATOM 0 HA ASN A 17 1.797 5.141 -7.208 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.883 7.219 -8.318 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.414 6.414 -8.033 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.352 7.102 -10.556 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.142 5.590 -11.447 1.00 0.00 H new ATOM 239 N THR A 18 4.858 4.905 -5.938 1.00 0.00 N ATOM 240 CA THR A 18 5.862 3.970 -5.501 1.00 0.00 C ATOM 241 C THR A 18 5.313 3.140 -4.333 1.00 0.00 C ATOM 242 O THR A 18 5.438 1.913 -4.351 1.00 0.00 O ATOM 243 CB THR A 18 7.148 4.739 -5.171 1.00 0.00 C ATOM 244 OG1 THR A 18 7.514 5.605 -6.236 1.00 0.00 O ATOM 245 CG2 THR A 18 8.322 3.794 -4.940 1.00 0.00 C ATOM 0 H THR A 18 5.104 5.884 -5.794 1.00 0.00 H new ATOM 0 HA THR A 18 6.115 3.258 -6.287 1.00 0.00 H new ATOM 0 HB THR A 18 6.937 5.308 -4.266 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.335 6.085 -6.000 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.216 4.374 -4.709 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.095 3.129 -4.107 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.496 3.203 -5.839 1.00 0.00 H new ATOM 253 N ALA A 19 4.659 3.780 -3.355 1.00 0.00 N ATOM 254 CA ALA A 19 4.033 3.100 -2.224 1.00 0.00 C ATOM 255 C ALA A 19 3.058 2.017 -2.702 1.00 0.00 C ATOM 256 O ALA A 19 3.310 0.839 -2.437 1.00 0.00 O ATOM 257 CB ALA A 19 3.334 4.087 -1.288 1.00 0.00 C ATOM 0 H ALA A 19 4.551 4.794 -3.331 1.00 0.00 H new ATOM 0 HA ALA A 19 4.828 2.616 -1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.880 3.544 -0.459 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.063 4.799 -0.900 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.560 4.623 -1.837 1.00 0.00 H new ATOM 263 N TRP A 20 2.001 2.404 -3.433 1.00 0.00 N ATOM 264 CA TRP A 20 0.963 1.526 -3.975 1.00 0.00 C ATOM 265 C TRP A 20 1.590 0.369 -4.739 1.00 0.00 C ATOM 266 O TRP A 20 1.368 -0.784 -4.392 1.00 0.00 O ATOM 267 CB TRP A 20 0.012 2.334 -4.872 1.00 0.00 C ATOM 268 CG TRP A 20 -1.078 1.543 -5.535 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.949 0.835 -6.679 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.466 1.361 -5.116 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.162 0.271 -7.017 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.132 0.552 -6.082 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.235 1.815 -4.026 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.495 0.228 -5.984 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.597 1.477 -3.898 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.231 0.697 -4.883 1.00 0.00 C ATOM 0 H TRP A 20 1.843 3.383 -3.671 1.00 0.00 H new ATOM 0 HA TRP A 20 0.385 1.106 -3.152 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.447 3.119 -4.271 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.601 2.827 -5.645 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.035 0.727 -7.243 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.320 -0.286 -7.857 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.771 2.435 -3.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.971 -0.373 -6.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.157 1.818 -3.040 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.281 0.460 -4.793 1.00 0.00 H new ATOM 287 N THR A 21 2.397 0.670 -5.756 1.00 0.00 N ATOM 288 CA THR A 21 3.034 -0.316 -6.604 1.00 0.00 C ATOM 289 C THR A 21 3.891 -1.299 -5.791 1.00 0.00 C ATOM 290 O THR A 21 3.914 -2.487 -6.109 1.00 0.00 O ATOM 291 CB THR A 21 3.816 0.468 -7.663 1.00 0.00 C ATOM 292 OG1 THR A 21 2.922 1.158 -8.533 1.00 0.00 O ATOM 293 CG2 THR A 21 4.721 -0.391 -8.518 1.00 0.00 C ATOM 0 H THR A 21 2.626 1.630 -6.012 1.00 0.00 H new ATOM 0 HA THR A 21 2.304 -0.959 -7.096 1.00 0.00 H new ATOM 0 HB THR A 21 4.442 1.160 -7.100 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.779 2.068 -8.200 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.240 0.236 -9.243 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.452 -0.893 -7.884 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.125 -1.136 -9.044 1.00 0.00 H new ATOM 301 N THR A 22 4.561 -0.860 -4.724 1.00 0.00 N ATOM 302 CA THR A 22 5.268 -1.782 -3.842 1.00 0.00 C ATOM 303 C THR A 22 4.255 -2.676 -3.105 1.00 0.00 C ATOM 304 O THR A 22 4.431 -3.890 -3.071 1.00 0.00 O ATOM 305 CB THR A 22 6.158 -0.994 -2.876 1.00 0.00 C ATOM 306 OG1 THR A 22 6.983 -0.077 -3.570 1.00 0.00 O ATOM 307 CG2 THR A 22 7.062 -1.910 -2.057 1.00 0.00 C ATOM 0 H THR A 22 4.627 0.121 -4.453 1.00 0.00 H new ATOM 0 HA THR A 22 5.917 -2.435 -4.425 1.00 0.00 H new ATOM 0 HB THR A 22 5.480 -0.461 -2.210 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.552 0.803 -3.586 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.676 -1.310 -1.385 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.450 -2.597 -1.473 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.707 -2.479 -2.727 1.00 0.00 H new ATOM 315 N CYS A 23 3.166 -2.117 -2.560 1.00 0.00 N ATOM 316 CA CYS A 23 2.121 -2.923 -1.936 1.00 0.00 C ATOM 317 C CYS A 23 1.451 -3.896 -2.918 1.00 0.00 C ATOM 318 O CYS A 23 0.826 -4.847 -2.456 1.00 0.00 O ATOM 319 CB CYS A 23 0.994 -2.069 -1.345 1.00 0.00 C ATOM 320 SG CYS A 23 1.218 -0.622 -0.267 1.00 0.00 S ATOM 0 H CYS A 23 2.991 -1.112 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 23 2.645 -3.470 -1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.411 -1.717 -2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.360 -2.759 -0.788 1.00 0.00 H new ATOM 325 N THR A 24 1.537 -3.695 -4.237 1.00 0.00 N ATOM 326 CA THR A 24 0.827 -4.524 -5.204 1.00 0.00 C ATOM 327 C THR A 24 1.748 -5.428 -6.033 1.00 0.00 C ATOM 328 O THR A 24 1.262 -6.146 -6.915 1.00 0.00 O ATOM 329 CB THR A 24 -0.139 -3.666 -6.039 1.00 0.00 C ATOM 330 OG1 THR A 24 0.528 -2.666 -6.778 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.212 -2.973 -5.186 1.00 0.00 C ATOM 0 H THR A 24 2.099 -2.955 -4.658 1.00 0.00 H new ATOM 0 HA THR A 24 0.218 -5.236 -4.647 1.00 0.00 H new ATOM 0 HB THR A 24 -0.613 -4.376 -6.716 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.126 -2.149 -7.293 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.864 -2.382 -5.830 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.803 -3.725 -4.663 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.732 -2.319 -4.458 1.00 0.00 H new ATOM 339 N THR A 25 3.050 -5.459 -5.738 1.00 0.00 N ATOM 340 CA THR A 25 4.012 -6.327 -6.408 1.00 0.00 C ATOM 341 C THR A 25 4.779 -7.136 -5.353 1.00 0.00 C ATOM 342 O THR A 25 4.965 -6.641 -4.237 1.00 0.00 O ATOM 343 CB THR A 25 4.950 -5.482 -7.286 1.00 0.00 C ATOM 344 OG1 THR A 25 5.644 -4.521 -6.525 1.00 0.00 O ATOM 345 CG2 THR A 25 4.258 -4.719 -8.424 1.00 0.00 C ATOM 0 H THR A 25 3.468 -4.872 -5.016 1.00 0.00 H new ATOM 0 HA THR A 25 3.499 -7.030 -7.064 1.00 0.00 H new ATOM 0 HB THR A 25 5.619 -6.224 -7.722 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.023 -3.819 -6.239 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.000 -4.153 -8.987 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.762 -5.427 -9.088 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.520 -4.034 -8.007 1.00 0.00 H new ATOM 353 N PRO A 26 5.254 -8.355 -5.667 1.00 0.00 N ATOM 354 CA PRO A 26 5.875 -9.212 -4.669 1.00 0.00 C ATOM 355 C PRO A 26 7.153 -8.567 -4.133 1.00 0.00 C ATOM 356 O PRO A 26 7.942 -7.992 -4.893 1.00 0.00 O ATOM 357 CB PRO A 26 6.122 -10.560 -5.350 1.00 0.00 C ATOM 358 CG PRO A 26 6.133 -10.230 -6.841 1.00 0.00 C ATOM 359 CD PRO A 26 5.209 -9.018 -6.960 1.00 0.00 C ATOM 0 HA PRO A 26 5.237 -9.358 -3.797 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.068 -10.999 -5.032 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.339 -11.278 -5.107 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.139 -10.000 -7.191 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.771 -11.067 -7.438 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.542 -8.349 -7.754 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.192 -9.324 -7.207 1.00 0.00 H new ATOM 367 N GLY A 27 7.348 -8.655 -2.820 1.00 0.00 N ATOM 368 CA GLY A 27 8.411 -7.963 -2.118 1.00 0.00 C ATOM 369 C GLY A 27 8.305 -8.193 -0.616 1.00 0.00 C ATOM 370 O GLY A 27 7.649 -9.136 -0.158 1.00 0.00 O ATOM 0 H GLY A 27 6.759 -9.220 -2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.379 -8.314 -2.477 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.360 -6.895 -2.332 1.00 0.00 H new ATOM 374 N GLN A 28 8.984 -7.348 0.156 1.00 0.00 N ATOM 375 CA GLN A 28 8.999 -7.357 1.613 1.00 0.00 C ATOM 376 C GLN A 28 7.633 -7.074 2.232 1.00 0.00 C ATOM 377 O GLN A 28 7.294 -7.644 3.276 1.00 0.00 O ATOM 378 CB GLN A 28 10.016 -6.330 2.141 1.00 0.00 C ATOM 379 CG GLN A 28 10.027 -4.929 1.489 1.00 0.00 C ATOM 380 CD GLN A 28 11.258 -4.711 0.610 1.00 0.00 C ATOM 381 OE1 GLN A 28 12.384 -4.837 1.093 1.00 0.00 O ATOM 382 NE2 GLN A 28 11.090 -4.402 -0.665 1.00 0.00 N ATOM 0 H GLN A 28 9.564 -6.606 -0.236 1.00 0.00 H new ATOM 0 HA GLN A 28 9.286 -8.366 1.908 1.00 0.00 H new ATOM 0 HB2 GLN A 28 9.839 -6.201 3.209 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.012 -6.758 2.032 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.127 -4.803 0.888 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.000 -4.167 2.268 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.149 -4.302 -1.046 1.00 0.00 H new ATOM 0 HE22 GLN A 28 11.901 -4.264 -1.267 1.00 0.00 H new ATOM 391 N THR A 29 6.879 -6.174 1.620 1.00 0.00 N ATOM 392 CA THR A 29 5.676 -5.555 2.136 1.00 0.00 C ATOM 393 C THR A 29 4.806 -5.298 0.893 1.00 0.00 C ATOM 394 O THR A 29 4.753 -4.183 0.370 1.00 0.00 O ATOM 395 CB THR A 29 6.085 -4.314 2.979 1.00 0.00 C ATOM 396 OG1 THR A 29 7.135 -3.549 2.406 1.00 0.00 O ATOM 397 CG2 THR A 29 6.633 -4.716 4.353 1.00 0.00 C ATOM 0 H THR A 29 7.111 -5.836 0.686 1.00 0.00 H new ATOM 0 HA THR A 29 5.087 -6.155 2.830 1.00 0.00 H new ATOM 0 HB THR A 29 5.162 -3.737 3.034 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.338 -2.786 2.987 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.907 -3.821 4.911 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.869 -5.266 4.902 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.512 -5.347 4.224 1.00 0.00 H new ATOM 405 N CYS A 30 4.214 -6.376 0.359 1.00 0.00 N ATOM 406 CA CYS A 30 3.221 -6.379 -0.717 1.00 0.00 C ATOM 407 C CYS A 30 1.847 -6.145 -0.084 1.00 0.00 C ATOM 408 O CYS A 30 1.673 -5.154 0.597 1.00 0.00 O ATOM 409 CB CYS A 30 3.332 -7.651 -1.573 1.00 0.00 C ATOM 410 SG CYS A 30 2.240 -7.704 -3.023 1.00 0.00 S ATOM 0 H CYS A 30 4.429 -7.318 0.686 1.00 0.00 H new ATOM 0 HA CYS A 30 3.398 -5.571 -1.427 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.363 -7.754 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.115 -8.514 -0.943 1.00 0.00 H new ATOM 0 HG CYS A 30 1.512 -6.628 -3.057 1.00 0.00 H new ATOM 415 N TYR A 31 0.863 -7.014 -0.278 1.00 0.00 N ATOM 416 CA TYR A 31 -0.494 -6.954 0.273 1.00 0.00 C ATOM 417 C TYR A 31 -0.597 -6.356 1.688 1.00 0.00 C ATOM 418 O TYR A 31 -1.502 -5.582 1.984 1.00 0.00 O ATOM 419 CB TYR A 31 -1.042 -8.384 0.221 1.00 0.00 C ATOM 420 CG TYR A 31 -2.445 -8.585 0.749 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.660 -8.677 2.138 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.527 -8.714 -0.144 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.948 -8.922 2.639 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.824 -8.926 0.353 1.00 0.00 C ATOM 425 CZ TYR A 31 -5.039 -9.044 1.746 1.00 0.00 C ATOM 426 OH TYR A 31 -6.305 -9.251 2.202 1.00 0.00 O ATOM 0 H TYR A 31 0.997 -7.838 -0.864 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.085 -6.263 -0.328 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.015 -8.723 -0.815 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.369 -9.029 0.786 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.831 -8.559 2.820 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.360 -8.650 -1.209 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.106 -9.017 3.703 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.658 -8.999 -0.329 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.921 -9.308 1.442 1.00 0.00 H new ATOM 436 N THR A 32 0.317 -6.702 2.585 1.00 0.00 N ATOM 437 CA THR A 32 0.317 -6.183 3.952 1.00 0.00 C ATOM 438 C THR A 32 0.715 -4.693 4.045 1.00 0.00 C ATOM 439 O THR A 32 0.289 -3.992 4.967 1.00 0.00 O ATOM 440 CB THR A 32 1.209 -7.081 4.820 1.00 0.00 C ATOM 441 OG1 THR A 32 0.943 -8.445 4.529 1.00 0.00 O ATOM 442 CG2 THR A 32 0.914 -6.834 6.295 1.00 0.00 C ATOM 0 H THR A 32 1.080 -7.350 2.388 1.00 0.00 H new ATOM 0 HA THR A 32 -0.705 -6.213 4.329 1.00 0.00 H new ATOM 0 HB THR A 32 2.252 -6.849 4.606 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.515 -9.015 5.084 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.550 -7.475 6.906 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.113 -5.790 6.536 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.132 -7.061 6.500 1.00 0.00 H new ATOM 450 N CYS A 33 1.471 -4.161 3.083 1.00 0.00 N ATOM 451 CA CYS A 33 1.736 -2.735 2.941 1.00 0.00 C ATOM 452 C CYS A 33 0.419 -2.012 2.794 1.00 0.00 C ATOM 453 O CYS A 33 0.238 -1.040 3.508 1.00 0.00 O ATOM 454 CB CYS A 33 2.697 -2.476 1.780 1.00 0.00 C ATOM 455 SG CYS A 33 2.810 -0.870 0.976 1.00 0.00 S ATOM 0 H CYS A 33 1.925 -4.726 2.366 1.00 0.00 H new ATOM 0 HA CYS A 33 2.235 -2.348 3.830 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.697 -2.719 2.140 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.453 -3.200 1.003 1.00 0.00 H new ATOM 460 N CYS A 34 -0.547 -2.552 2.036 1.00 0.00 N ATOM 461 CA CYS A 34 -1.868 -1.947 1.901 1.00 0.00 C ATOM 462 C CYS A 34 -2.411 -1.497 3.264 1.00 0.00 C ATOM 463 O CYS A 34 -2.932 -0.388 3.384 1.00 0.00 O ATOM 464 CB CYS A 34 -2.819 -2.919 1.246 1.00 0.00 C ATOM 465 SG CYS A 34 -2.339 -3.493 -0.404 1.00 0.00 S ATOM 0 H CYS A 34 -0.430 -3.415 1.505 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.777 -1.063 1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.927 -3.787 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.800 -2.449 1.176 1.00 0.00 H new ATOM 470 N SER A 35 -2.223 -2.338 4.285 1.00 0.00 N ATOM 471 CA SER A 35 -2.725 -2.151 5.634 1.00 0.00 C ATOM 472 C SER A 35 -1.828 -1.293 6.528 1.00 0.00 C ATOM 473 O SER A 35 -2.355 -0.619 7.410 1.00 0.00 O ATOM 474 CB SER A 35 -3.056 -3.529 6.227 1.00 0.00 C ATOM 475 OG SER A 35 -2.053 -4.528 6.085 1.00 0.00 O ATOM 0 H SER A 35 -1.693 -3.203 4.181 1.00 0.00 H new ATOM 0 HA SER A 35 -3.638 -1.559 5.582 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.268 -3.404 7.289 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.971 -3.893 5.760 1.00 0.00 H new ATOM 0 HG SER A 35 -1.195 -4.103 5.878 1.00 0.00 H new ATOM 481 N SER A 36 -0.521 -1.242 6.270 1.00 0.00 N ATOM 482 CA SER A 36 0.436 -0.353 6.935 1.00 0.00 C ATOM 483 C SER A 36 1.175 0.470 5.873 1.00 0.00 C ATOM 484 O SER A 36 2.358 0.251 5.587 1.00 0.00 O ATOM 485 CB SER A 36 1.342 -1.140 7.891 1.00 0.00 C ATOM 486 OG SER A 36 2.022 -0.259 8.764 1.00 0.00 O ATOM 0 H SER A 36 -0.083 -1.839 5.568 1.00 0.00 H new ATOM 0 HA SER A 36 -0.079 0.362 7.577 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.745 -1.846 8.469 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.063 -1.725 7.320 1.00 0.00 H new ATOM 0 HG SER A 36 2.595 -0.775 9.369 1.00 0.00 H new ATOM 492 N CYS A 37 0.412 1.381 5.259 1.00 0.00 N ATOM 493 CA CYS A 37 0.841 2.456 4.365 1.00 0.00 C ATOM 494 C CYS A 37 -0.360 3.327 3.948 1.00 0.00 C ATOM 495 O CYS A 37 -0.122 4.470 3.575 1.00 0.00 O ATOM 496 CB CYS A 37 1.577 1.933 3.112 1.00 0.00 C ATOM 497 SG CYS A 37 3.395 1.966 3.088 1.00 0.00 S ATOM 0 H CYS A 37 -0.600 1.384 5.386 1.00 0.00 H new ATOM 0 HA CYS A 37 1.552 3.062 4.926 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.263 0.902 2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.225 2.510 2.257 1.00 0.00 H new ATOM 502 N PHE A 38 -1.626 2.878 4.015 1.00 0.00 N ATOM 503 CA PHE A 38 -2.794 3.691 3.629 1.00 0.00 C ATOM 504 C PHE A 38 -3.818 3.747 4.750 1.00 0.00 C ATOM 505 O PHE A 38 -3.826 2.894 5.646 1.00 0.00 O ATOM 506 CB PHE A 38 -3.470 3.175 2.338 1.00 0.00 C ATOM 507 CG PHE A 38 -2.627 3.178 1.077 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.633 4.155 0.878 1.00 0.00 C ATOM 509 CD2 PHE A 38 -2.772 2.140 0.134 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.730 4.050 -0.189 1.00 0.00 C ATOM 511 CE2 PHE A 38 -1.846 2.017 -0.917 1.00 0.00 C ATOM 512 CZ PHE A 38 -0.823 2.968 -1.074 1.00 0.00 C ATOM 0 H PHE A 38 -1.869 1.941 4.338 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.416 4.695 3.434 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.810 2.155 2.517 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.358 3.780 2.154 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.566 4.994 1.555 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.592 1.442 0.219 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.034 4.800 -0.328 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.921 1.189 -1.606 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.108 2.865 -1.877 1.00 0.00 H new ATOM 522 N ASP A 39 -4.735 4.715 4.655 1.00 0.00 N ATOM 523 CA ASP A 39 -5.975 4.696 5.422 1.00 0.00 C ATOM 524 C ASP A 39 -6.737 3.428 5.088 1.00 0.00 C ATOM 525 O ASP A 39 -6.569 2.851 4.015 1.00 0.00 O ATOM 526 CB ASP A 39 -6.933 5.840 5.053 1.00 0.00 C ATOM 527 CG ASP A 39 -6.341 7.240 5.150 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.352 7.800 6.272 1.00 0.00 O ATOM 529 OD2 ASP A 39 -5.878 7.773 4.121 1.00 0.00 O ATOM 0 H ASP A 39 -4.636 5.528 4.047 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.683 4.780 6.469 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.286 5.682 4.034 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.805 5.786 5.704 1.00 0.00 H new ATOM 534 N VAL A 40 -7.700 3.098 5.938 1.00 0.00 N ATOM 535 CA VAL A 40 -8.651 2.021 5.765 1.00 0.00 C ATOM 536 C VAL A 40 -9.285 1.995 4.363 1.00 0.00 C ATOM 537 O VAL A 40 -9.554 0.928 3.807 1.00 0.00 O ATOM 538 CB VAL A 40 -9.680 2.145 6.904 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.385 3.516 6.953 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.707 1.018 6.835 1.00 0.00 C ATOM 0 H VAL A 40 -7.842 3.605 6.812 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.146 1.057 5.827 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.112 2.059 7.830 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.095 3.531 7.780 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.643 4.302 7.098 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -10.915 3.686 6.016 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.423 1.128 7.650 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.233 1.063 5.881 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.200 0.057 6.925 1.00 0.00 H new ATOM 550 N VAL A 41 -9.528 3.172 3.781 1.00 0.00 N ATOM 551 CA VAL A 41 -10.134 3.305 2.468 1.00 0.00 C ATOM 552 C VAL A 41 -9.166 2.752 1.410 1.00 0.00 C ATOM 553 O VAL A 41 -9.560 1.904 0.604 1.00 0.00 O ATOM 554 CB VAL A 41 -10.534 4.777 2.217 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.540 4.846 1.057 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.177 5.436 3.453 1.00 0.00 C ATOM 0 H VAL A 41 -9.304 4.066 4.219 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.053 2.721 2.406 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.618 5.318 1.981 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.821 5.884 0.881 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.085 4.435 0.156 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.428 4.267 1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.438 6.468 3.220 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.077 4.888 3.731 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.471 5.419 4.283 1.00 0.00 H new ATOM 566 N GLY A 42 -7.901 3.178 1.428 1.00 0.00 N ATOM 567 CA GLY A 42 -6.914 2.721 0.463 1.00 0.00 C ATOM 568 C GLY A 42 -6.412 1.323 0.772 1.00 0.00 C ATOM 569 O GLY A 42 -6.038 0.609 -0.150 1.00 0.00 O ATOM 0 H GLY A 42 -7.539 3.845 2.110 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.351 2.735 -0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.072 3.413 0.452 1.00 0.00 H new ATOM 573 N GLU A 43 -6.438 0.910 2.035 1.00 0.00 N ATOM 574 CA GLU A 43 -6.089 -0.415 2.514 1.00 0.00 C ATOM 575 C GLU A 43 -6.876 -1.467 1.741 1.00 0.00 C ATOM 576 O GLU A 43 -6.270 -2.269 1.034 1.00 0.00 O ATOM 577 CB GLU A 43 -6.307 -0.448 4.035 1.00 0.00 C ATOM 578 CG GLU A 43 -6.228 -1.822 4.717 1.00 0.00 C ATOM 579 CD GLU A 43 -6.275 -1.704 6.253 1.00 0.00 C ATOM 580 OE1 GLU A 43 -6.727 -0.669 6.794 1.00 0.00 O ATOM 581 OE2 GLU A 43 -5.851 -2.656 6.946 1.00 0.00 O ATOM 0 H GLU A 43 -6.721 1.531 2.793 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.040 -0.650 2.336 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.567 0.204 4.498 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.287 -0.019 4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.054 -2.445 4.375 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.307 -2.323 4.419 1.00 0.00 H new ATOM 588 N GLN A 44 -8.209 -1.435 1.808 1.00 0.00 N ATOM 589 CA GLN A 44 -9.046 -2.411 1.145 1.00 0.00 C ATOM 590 C GLN A 44 -8.849 -2.332 -0.372 1.00 0.00 C ATOM 591 O GLN A 44 -8.751 -3.365 -1.037 1.00 0.00 O ATOM 592 CB GLN A 44 -10.495 -2.136 1.578 1.00 0.00 C ATOM 593 CG GLN A 44 -11.504 -3.073 0.913 1.00 0.00 C ATOM 594 CD GLN A 44 -11.266 -4.552 1.231 1.00 0.00 C ATOM 595 OE1 GLN A 44 -10.935 -4.940 2.348 1.00 0.00 O ATOM 596 NE2 GLN A 44 -11.398 -5.424 0.256 1.00 0.00 N ATOM 0 H GLN A 44 -8.729 -0.727 2.326 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.781 -3.430 1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.571 -2.238 2.661 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.751 -1.104 1.337 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -12.509 -2.798 1.233 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.463 -2.931 -0.167 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -11.673 -5.110 -0.675 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -11.226 -6.414 0.431 1.00 0.00 H new ATOM 605 N ALA A 45 -8.789 -1.113 -0.923 1.00 0.00 N ATOM 606 CA ALA A 45 -8.679 -0.924 -2.361 1.00 0.00 C ATOM 607 C ALA A 45 -7.353 -1.473 -2.903 1.00 0.00 C ATOM 608 O ALA A 45 -7.309 -2.033 -3.996 1.00 0.00 O ATOM 609 CB ALA A 45 -8.830 0.560 -2.704 1.00 0.00 C ATOM 0 H ALA A 45 -8.815 -0.246 -0.387 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.482 -1.485 -2.840 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.747 0.694 -3.782 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.805 0.914 -2.369 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -8.046 1.130 -2.206 1.00 0.00 H new ATOM 615 N CYS A 46 -6.276 -1.321 -2.139 1.00 0.00 N ATOM 616 CA CYS A 46 -4.965 -1.850 -2.446 1.00 0.00 C ATOM 617 C CYS A 46 -4.972 -3.362 -2.299 1.00 0.00 C ATOM 618 O CYS A 46 -4.544 -4.030 -3.230 1.00 0.00 O ATOM 619 CB CYS A 46 -3.954 -1.164 -1.528 1.00 0.00 C ATOM 620 SG CYS A 46 -2.262 -1.790 -1.523 1.00 0.00 S ATOM 0 H CYS A 46 -6.300 -0.806 -1.259 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.682 -1.645 -3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.920 -0.108 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.335 -1.221 -0.508 1.00 0.00 H new ATOM 625 N GLN A 47 -5.465 -3.922 -1.189 1.00 0.00 N ATOM 626 CA GLN A 47 -5.498 -5.371 -0.993 1.00 0.00 C ATOM 627 C GLN A 47 -6.217 -6.100 -2.136 1.00 0.00 C ATOM 628 O GLN A 47 -5.730 -7.139 -2.578 1.00 0.00 O ATOM 629 CB GLN A 47 -6.075 -5.726 0.388 1.00 0.00 C ATOM 630 CG GLN A 47 -5.062 -5.362 1.484 1.00 0.00 C ATOM 631 CD GLN A 47 -5.440 -5.763 2.903 1.00 0.00 C ATOM 632 OE1 GLN A 47 -6.616 -5.813 3.255 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.457 -6.009 3.766 1.00 0.00 N ATOM 0 H GLN A 47 -5.848 -3.388 -0.409 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.468 -5.728 -1.017 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.010 -5.189 0.551 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.307 -6.790 0.433 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.108 -5.828 1.238 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.905 -4.284 1.462 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.485 -5.964 3.459 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.675 -6.243 4.735 1.00 0.00 H new ATOM 642 N MET A 48 -7.307 -5.542 -2.675 1.00 0.00 N ATOM 643 CA MET A 48 -8.015 -6.121 -3.826 1.00 0.00 C ATOM 644 C MET A 48 -7.264 -5.984 -5.161 1.00 0.00 C ATOM 645 O MET A 48 -7.705 -6.485 -6.195 1.00 0.00 O ATOM 646 CB MET A 48 -9.422 -5.528 -3.937 1.00 0.00 C ATOM 647 CG MET A 48 -9.521 -4.115 -4.522 1.00 0.00 C ATOM 648 SD MET A 48 -11.163 -3.598 -5.106 1.00 0.00 S ATOM 649 CE MET A 48 -11.463 -4.822 -6.417 1.00 0.00 C ATOM 0 H MET A 48 -7.724 -4.678 -2.328 1.00 0.00 H new ATOM 0 HA MET A 48 -8.078 -7.192 -3.632 1.00 0.00 H new ATOM 0 HB2 MET A 48 -10.027 -6.195 -4.551 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.868 -5.518 -2.943 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.189 -3.407 -3.763 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.822 -4.040 -5.355 1.00 0.00 H new ATOM 0 HE1 MET A 48 -12.204 -4.433 -7.115 1.00 0.00 H new ATOM 0 HE2 MET A 48 -10.533 -5.021 -6.949 1.00 0.00 H new ATOM 0 HE3 MET A 48 -11.833 -5.747 -5.974 1.00 0.00 H new ATOM 659 N SER A 49 -6.165 -5.243 -5.139 1.00 0.00 N ATOM 660 CA SER A 49 -5.248 -4.960 -6.234 1.00 0.00 C ATOM 661 C SER A 49 -3.864 -5.592 -5.977 1.00 0.00 C ATOM 662 O SER A 49 -2.957 -5.420 -6.798 1.00 0.00 O ATOM 663 CB SER A 49 -5.173 -3.427 -6.402 1.00 0.00 C ATOM 664 OG SER A 49 -4.843 -3.009 -7.724 1.00 0.00 O ATOM 0 H SER A 49 -5.866 -4.784 -4.278 1.00 0.00 H new ATOM 0 HA SER A 49 -5.609 -5.405 -7.161 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.133 -2.993 -6.123 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.430 -3.031 -5.710 1.00 0.00 H new ATOM 0 HG SER A 49 -5.118 -2.077 -7.851 1.00 0.00 H new ATOM 670 N ALA A 50 -3.647 -6.254 -4.836 1.00 0.00 N ATOM 671 CA ALA A 50 -2.322 -6.587 -4.352 1.00 0.00 C ATOM 672 C ALA A 50 -1.972 -8.032 -4.676 1.00 0.00 C ATOM 673 O ALA A 50 -2.311 -8.955 -3.929 1.00 0.00 O ATOM 674 CB ALA A 50 -2.202 -6.267 -2.865 1.00 0.00 C ATOM 0 H ALA A 50 -4.399 -6.572 -4.224 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.589 -5.969 -4.870 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.201 -6.523 -2.517 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.380 -5.204 -2.706 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.939 -6.846 -2.308 1.00 0.00 H new ATOM 680 N GLN A 51 -1.278 -8.220 -5.797 1.00 0.00 N ATOM 681 CA GLN A 51 -0.914 -9.514 -6.353 1.00 0.00 C ATOM 682 C GLN A 51 0.602 -9.685 -6.329 1.00 0.00 C ATOM 683 O GLN A 51 1.308 -9.392 -7.298 1.00 0.00 O ATOM 684 CB GLN A 51 -1.517 -9.717 -7.748 1.00 0.00 C ATOM 685 CG GLN A 51 -1.338 -8.521 -8.693 1.00 0.00 C ATOM 686 CD GLN A 51 -0.998 -9.007 -10.095 1.00 0.00 C ATOM 687 OE1 GLN A 51 -1.845 -9.083 -10.981 1.00 0.00 O ATOM 688 NE2 GLN A 51 0.248 -9.391 -10.306 1.00 0.00 N ATOM 0 H GLN A 51 -0.942 -7.441 -6.363 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.340 -10.300 -5.729 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.062 -10.596 -8.203 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.582 -9.927 -7.644 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.252 -7.927 -8.717 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.545 -7.871 -8.323 1.00 0.00 H new ATOM 0 HE21 GLN A 51 0.937 -9.320 -9.557 1.00 0.00 H new ATOM 0 HE22 GLN A 51 0.521 -9.758 -11.218 1.00 0.00 H new ATOM 697 N CYS A 52 1.078 -10.165 -5.185 1.00 0.00 N ATOM 698 CA CYS A 52 2.317 -10.907 -5.074 1.00 0.00 C ATOM 699 C CYS A 52 2.211 -12.225 -5.839 1.00 0.00 C ATOM 700 O CYS A 52 1.072 -12.676 -6.101 1.00 0.00 O ATOM 701 CB CYS A 52 2.636 -11.154 -3.597 1.00 0.00 C ATOM 702 SG CYS A 52 1.234 -11.340 -2.455 1.00 0.00 S ATOM 0 H CYS A 52 0.599 -10.043 -4.293 1.00 0.00 H new ATOM 0 HA CYS A 52 3.129 -10.327 -5.513 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.246 -12.055 -3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.251 -10.327 -3.243 1.00 0.00 H new ATOM 0 HG CYS A 52 1.679 -11.544 -1.251 1.00 0.00 H new TER 707 CYS A 52