USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 207 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.091 (180deg=-0.091) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -119:sc= 0.675 (180deg=-0.813) USER MOD Single : A 14 LYS NZ :NH3+ 164:sc= 0.00743 (180deg=0.00108) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot -58:sc= 0.902 USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= -1.62 (180deg=-1.69) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.822 3.573 2.915 1.00 0.00 N ATOM 2 CA GLY A 1 3.992 4.429 1.757 1.00 0.00 C ATOM 3 C GLY A 1 4.780 3.765 0.640 1.00 0.00 C ATOM 4 O GLY A 1 4.611 4.107 -0.531 1.00 0.00 O ATOM 0 H2 GLY A 1 3.278 4.078 3.643 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.012 4.720 1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.501 5.344 2.060 1.00 0.00 H new ATOM 8 N SER A 2 5.646 2.823 0.990 1.00 0.00 N ATOM 9 CA SER A 2 6.458 2.135 -0.004 1.00 0.00 C ATOM 10 C SER A 2 5.721 0.935 -0.601 1.00 0.00 C ATOM 11 O SER A 2 5.626 -0.127 0.023 1.00 0.00 O ATOM 12 CB SER A 2 7.775 1.691 0.628 1.00 0.00 C ATOM 13 OG SER A 2 8.448 2.790 1.215 1.00 0.00 O ATOM 0 H SER A 2 5.804 2.519 1.951 1.00 0.00 H new ATOM 0 HA SER A 2 6.662 2.830 -0.818 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.582 0.931 1.385 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.410 1.232 -0.130 1.00 0.00 H new ATOM 0 HG SER A 2 9.288 2.483 1.615 1.00 0.00 H new ATOM 19 N ILE A 3 5.207 1.108 -1.814 1.00 0.00 N ATOM 20 CA ILE A 3 4.480 0.041 -2.505 1.00 0.00 C ATOM 21 C ILE A 3 5.401 -1.138 -2.849 1.00 0.00 C ATOM 22 O ILE A 3 5.106 -2.272 -2.469 1.00 0.00 O ATOM 23 CB ILE A 3 3.774 0.537 -3.801 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.649 1.532 -3.487 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.211 -0.639 -4.591 1.00 0.00 C ATOM 26 CD1 ILE A 3 3.127 2.924 -3.135 1.00 0.00 C ATOM 0 H ILE A 3 5.279 1.977 -2.343 1.00 0.00 H new ATOM 0 HA ILE A 3 3.712 -0.292 -1.807 1.00 0.00 H new ATOM 0 HB ILE A 3 4.526 1.048 -4.402 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.986 1.596 -4.349 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.057 1.143 -2.658 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.722 -0.271 -5.493 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.022 -1.313 -4.867 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.486 -1.175 -3.978 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.268 3.562 -2.928 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.765 2.877 -2.253 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.692 3.337 -3.971 1.00 0.00 H new ATOM 38 N PRO A 4 6.529 -0.903 -3.565 1.00 0.00 N ATOM 39 CA PRO A 4 7.465 -1.975 -3.941 1.00 0.00 C ATOM 40 C PRO A 4 7.979 -2.749 -2.731 1.00 0.00 C ATOM 41 O PRO A 4 8.224 -3.950 -2.808 1.00 0.00 O ATOM 42 CB PRO A 4 8.617 -1.233 -4.628 1.00 0.00 C ATOM 43 CG PRO A 4 8.018 0.045 -5.097 1.00 0.00 C ATOM 44 CD PRO A 4 6.983 0.409 -4.074 1.00 0.00 C ATOM 0 HA PRO A 4 6.986 -2.721 -4.576 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.441 -1.054 -3.937 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.019 -1.811 -5.460 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.775 0.824 -5.182 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.569 -0.072 -6.083 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.403 1.025 -3.279 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.163 0.974 -4.516 1.00 0.00 H new ATOM 52 N ALA A 5 8.126 -2.051 -1.612 1.00 0.00 N ATOM 53 CA ALA A 5 8.597 -2.670 -0.381 1.00 0.00 C ATOM 54 C ALA A 5 7.554 -3.629 0.168 1.00 0.00 C ATOM 55 O ALA A 5 7.882 -4.636 0.797 1.00 0.00 O ATOM 56 CB ALA A 5 8.938 -1.609 0.654 1.00 0.00 C ATOM 0 H ALA A 5 7.925 -1.054 -1.532 1.00 0.00 H new ATOM 0 HA ALA A 5 9.501 -3.236 -0.607 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.288 -2.091 1.567 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.721 -0.958 0.264 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.050 -1.017 0.874 1.00 0.00 H new ATOM 62 N CYS A 6 6.293 -3.308 -0.060 1.00 0.00 N ATOM 63 CA CYS A 6 5.213 -4.144 0.418 1.00 0.00 C ATOM 64 C CYS A 6 4.963 -5.323 -0.509 1.00 0.00 C ATOM 65 O CYS A 6 4.973 -6.470 -0.067 1.00 0.00 O ATOM 66 CB CYS A 6 3.929 -3.341 0.580 1.00 0.00 C ATOM 67 SG CYS A 6 2.581 -4.307 1.318 1.00 0.00 S ATOM 0 H CYS A 6 5.995 -2.477 -0.571 1.00 0.00 H new ATOM 0 HA CYS A 6 5.518 -4.529 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.128 -2.469 1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.612 -2.971 -0.395 1.00 0.00 H new ATOM 72 N GLY A 7 4.715 -5.033 -1.787 1.00 0.00 N ATOM 73 CA GLY A 7 4.431 -6.087 -2.742 1.00 0.00 C ATOM 74 C GLY A 7 3.125 -6.778 -2.407 1.00 0.00 C ATOM 75 O GLY A 7 3.040 -8.004 -2.406 1.00 0.00 O ATOM 0 H GLY A 7 4.706 -4.089 -2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.379 -5.669 -3.747 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.243 -6.814 -2.741 1.00 0.00 H new ATOM 79 N GLU A 8 2.115 -5.973 -2.092 1.00 0.00 N ATOM 80 CA GLU A 8 0.807 -6.483 -1.710 1.00 0.00 C ATOM 81 C GLU A 8 -0.310 -5.618 -2.290 1.00 0.00 C ATOM 82 O GLU A 8 -0.163 -4.402 -2.446 1.00 0.00 O ATOM 83 CB GLU A 8 0.713 -6.518 -0.176 1.00 0.00 C ATOM 84 CG GLU A 8 -0.696 -6.674 0.380 1.00 0.00 C ATOM 85 CD GLU A 8 -1.273 -8.055 0.167 1.00 0.00 C ATOM 86 OE1 GLU A 8 -1.365 -8.493 -0.997 1.00 0.00 O ATOM 87 OE2 GLU A 8 -1.643 -8.694 1.174 1.00 0.00 O ATOM 0 H GLU A 8 2.181 -4.955 -2.095 1.00 0.00 H new ATOM 0 HA GLU A 8 0.687 -7.490 -2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.325 -7.341 0.192 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.144 -5.599 0.220 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.685 -6.453 1.447 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.348 -5.939 -0.091 1.00 0.00 H new ATOM 94 N SER A 9 -1.432 -6.248 -2.580 1.00 0.00 N ATOM 95 CA SER A 9 -2.591 -5.558 -3.104 1.00 0.00 C ATOM 96 C SER A 9 -3.712 -5.630 -2.077 1.00 0.00 C ATOM 97 O SER A 9 -3.948 -6.680 -1.487 1.00 0.00 O ATOM 98 CB SER A 9 -3.028 -6.192 -4.425 1.00 0.00 C ATOM 99 OG SER A 9 -1.953 -6.218 -5.349 1.00 0.00 O ATOM 0 H SER A 9 -1.564 -7.252 -2.458 1.00 0.00 H new ATOM 0 HA SER A 9 -2.345 -4.514 -3.296 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.385 -7.206 -4.247 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.862 -5.630 -4.845 1.00 0.00 H new ATOM 0 HG SER A 9 -2.252 -6.629 -6.187 1.00 0.00 H new ATOM 105 N CYS A 10 -4.399 -4.524 -1.848 1.00 0.00 N ATOM 106 CA CYS A 10 -5.472 -4.522 -0.871 1.00 0.00 C ATOM 107 C CYS A 10 -6.774 -4.954 -1.543 1.00 0.00 C ATOM 108 O CYS A 10 -7.622 -5.595 -0.917 1.00 0.00 O ATOM 109 CB CYS A 10 -5.588 -3.147 -0.199 1.00 0.00 C ATOM 110 SG CYS A 10 -6.443 -1.865 -1.173 1.00 0.00 S ATOM 0 H CYS A 10 -4.237 -3.632 -2.316 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.251 -5.239 -0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.113 -3.269 0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.585 -2.791 0.036 1.00 0.00 H new ATOM 115 N PHE A 11 -6.883 -4.634 -2.839 1.00 0.00 N ATOM 116 CA PHE A 11 -8.030 -4.999 -3.683 1.00 0.00 C ATOM 117 C PHE A 11 -9.356 -4.401 -3.204 1.00 0.00 C ATOM 118 O PHE A 11 -9.952 -3.577 -3.896 1.00 0.00 O ATOM 119 CB PHE A 11 -8.148 -6.526 -3.785 1.00 0.00 C ATOM 120 CG PHE A 11 -9.243 -6.993 -4.707 1.00 0.00 C ATOM 121 CD1 PHE A 11 -9.342 -6.497 -5.998 1.00 0.00 C ATOM 122 CD2 PHE A 11 -10.174 -7.925 -4.278 1.00 0.00 C ATOM 123 CE1 PHE A 11 -10.348 -6.922 -6.844 1.00 0.00 C ATOM 124 CE2 PHE A 11 -11.183 -8.356 -5.121 1.00 0.00 C ATOM 125 CZ PHE A 11 -11.270 -7.853 -6.405 1.00 0.00 C ATOM 0 H PHE A 11 -6.167 -4.107 -3.339 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.835 -4.572 -4.667 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -7.197 -6.932 -4.131 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.325 -6.934 -2.790 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.624 -5.770 -6.346 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.111 -8.319 -3.275 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.414 -6.527 -7.847 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.902 -9.085 -4.776 1.00 0.00 H new ATOM 0 HZ PHE A 11 -12.057 -8.187 -7.064 1.00 0.00 H new ATOM 135 N LYS A 12 -9.820 -4.829 -2.040 1.00 0.00 N ATOM 136 CA LYS A 12 -11.079 -4.350 -1.489 1.00 0.00 C ATOM 137 C LYS A 12 -11.163 -4.673 0.009 1.00 0.00 C ATOM 138 O LYS A 12 -12.235 -4.610 0.623 1.00 0.00 O ATOM 139 CB LYS A 12 -12.250 -4.991 -2.265 1.00 0.00 C ATOM 140 CG LYS A 12 -13.636 -4.551 -1.810 1.00 0.00 C ATOM 141 CD LYS A 12 -13.806 -3.045 -1.897 1.00 0.00 C ATOM 142 CE LYS A 12 -14.874 -2.559 -0.937 1.00 0.00 C ATOM 143 NZ LYS A 12 -14.503 -2.842 0.479 1.00 0.00 N ATOM 0 H LYS A 12 -9.340 -5.512 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.138 -3.267 -1.597 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.139 -4.755 -3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.179 -6.075 -2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.392 -5.038 -2.425 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.802 -4.877 -0.783 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.859 -2.555 -1.670 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.074 -2.765 -2.916 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.023 -1.487 -1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.822 -3.043 -1.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.214 -3.470 0.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.571 -3.303 0.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.465 -1.950 1.013 1.00 0.00 H new ATOM 157 N GLY A 13 -10.025 -4.996 0.607 1.00 0.00 N ATOM 158 CA GLY A 13 -10.005 -5.306 2.021 1.00 0.00 C ATOM 159 C GLY A 13 -8.689 -4.949 2.677 1.00 0.00 C ATOM 160 O GLY A 13 -8.008 -4.016 2.249 1.00 0.00 O ATOM 0 H GLY A 13 -9.119 -5.049 0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.812 -4.768 2.518 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.198 -6.370 2.159 1.00 0.00 H new ATOM 164 N LYS A 14 -8.331 -5.690 3.718 1.00 0.00 N ATOM 165 CA LYS A 14 -7.098 -5.448 4.440 1.00 0.00 C ATOM 166 C LYS A 14 -5.930 -6.181 3.789 1.00 0.00 C ATOM 167 O LYS A 14 -6.105 -7.245 3.192 1.00 0.00 O ATOM 168 CB LYS A 14 -7.261 -5.861 5.916 1.00 0.00 C ATOM 169 CG LYS A 14 -7.757 -7.291 6.131 1.00 0.00 C ATOM 170 CD LYS A 14 -6.654 -8.310 5.896 1.00 0.00 C ATOM 171 CE LYS A 14 -7.134 -9.737 6.080 1.00 0.00 C ATOM 172 NZ LYS A 14 -6.067 -10.719 5.738 1.00 0.00 N ATOM 0 H LYS A 14 -8.884 -6.467 4.079 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.876 -4.382 4.402 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.301 -5.745 6.419 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.958 -5.174 6.396 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.138 -7.395 7.147 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.589 -7.493 5.456 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.261 -8.189 4.886 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.831 -8.115 6.584 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.450 -9.886 7.113 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.007 -9.913 5.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.318 -11.652 6.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.973 -10.784 4.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.164 -10.407 6.148 1.00 0.00 H new ATOM 186 N CYS A 15 -4.746 -5.612 3.917 1.00 0.00 N ATOM 187 CA CYS A 15 -3.544 -6.211 3.361 1.00 0.00 C ATOM 188 C CYS A 15 -3.077 -7.354 4.256 1.00 0.00 C ATOM 189 O CYS A 15 -3.267 -7.313 5.475 1.00 0.00 O ATOM 190 CB CYS A 15 -2.449 -5.156 3.238 1.00 0.00 C ATOM 191 SG CYS A 15 -3.024 -3.593 2.495 1.00 0.00 S ATOM 0 H CYS A 15 -4.589 -4.730 4.404 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.764 -6.606 2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.041 -4.950 4.228 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.635 -5.558 2.635 1.00 0.00 H new ATOM 196 N TYR A 16 -2.479 -8.375 3.662 1.00 0.00 N ATOM 197 CA TYR A 16 -1.995 -9.515 4.421 1.00 0.00 C ATOM 198 C TYR A 16 -0.662 -9.186 5.073 1.00 0.00 C ATOM 199 O TYR A 16 -0.401 -9.590 6.205 1.00 0.00 O ATOM 200 CB TYR A 16 -1.853 -10.750 3.526 1.00 0.00 C ATOM 201 CG TYR A 16 -3.174 -11.361 3.110 1.00 0.00 C ATOM 202 CD1 TYR A 16 -4.147 -10.604 2.467 1.00 0.00 C ATOM 203 CD2 TYR A 16 -3.452 -12.695 3.373 1.00 0.00 C ATOM 204 CE1 TYR A 16 -5.356 -11.160 2.099 1.00 0.00 C ATOM 205 CE2 TYR A 16 -4.659 -13.259 3.005 1.00 0.00 C ATOM 206 CZ TYR A 16 -5.607 -12.486 2.369 1.00 0.00 C ATOM 207 OH TYR A 16 -6.812 -13.040 2.012 1.00 0.00 O ATOM 0 H TYR A 16 -2.318 -8.437 2.657 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.725 -9.739 5.199 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.293 -10.476 2.632 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.266 -11.502 4.052 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.954 -9.563 2.252 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.713 -13.303 3.874 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.101 -10.557 1.602 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.858 -14.300 3.215 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.828 -13.985 2.273 1.00 0.00 H new ATOM 217 N THR A 17 0.175 -8.460 4.345 1.00 0.00 N ATOM 218 CA THR A 17 1.489 -8.081 4.840 1.00 0.00 C ATOM 219 C THR A 17 1.399 -7.035 5.961 1.00 0.00 C ATOM 220 O THR A 17 0.988 -5.882 5.742 1.00 0.00 O ATOM 221 CB THR A 17 2.378 -7.548 3.701 1.00 0.00 C ATOM 222 OG1 THR A 17 2.436 -8.509 2.640 1.00 0.00 O ATOM 223 CG2 THR A 17 3.787 -7.265 4.199 1.00 0.00 C ATOM 0 H THR A 17 -0.035 -8.121 3.406 1.00 0.00 H new ATOM 0 HA THR A 17 1.942 -8.983 5.252 1.00 0.00 H new ATOM 0 HB THR A 17 1.942 -6.618 3.336 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.001 -8.165 1.917 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.395 -6.890 3.376 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.749 -6.518 4.992 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.228 -8.184 4.586 1.00 0.00 H new ATOM 231 N PRO A 18 1.807 -7.426 7.181 1.00 0.00 N ATOM 232 CA PRO A 18 1.789 -6.542 8.346 1.00 0.00 C ATOM 233 C PRO A 18 2.614 -5.285 8.116 1.00 0.00 C ATOM 234 O PRO A 18 3.725 -5.340 7.579 1.00 0.00 O ATOM 235 CB PRO A 18 2.401 -7.388 9.472 1.00 0.00 C ATOM 236 CG PRO A 18 3.086 -8.522 8.788 1.00 0.00 C ATOM 237 CD PRO A 18 2.327 -8.761 7.516 1.00 0.00 C ATOM 0 HA PRO A 18 0.781 -6.194 8.573 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.105 -6.803 10.064 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.632 -7.748 10.155 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.128 -8.279 8.580 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.085 -9.413 9.416 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.972 -9.151 6.729 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.523 -9.483 7.656 1.00 0.00 H new ATOM 245 N GLY A 19 2.061 -4.153 8.511 1.00 0.00 N ATOM 246 CA GLY A 19 2.749 -2.897 8.333 1.00 0.00 C ATOM 247 C GLY A 19 2.355 -2.199 7.050 1.00 0.00 C ATOM 248 O GLY A 19 2.670 -1.026 6.857 1.00 0.00 O ATOM 0 H GLY A 19 1.145 -4.082 8.953 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.533 -2.245 9.179 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.825 -3.072 8.332 1.00 0.00 H new ATOM 252 N CYS A 20 1.671 -2.905 6.159 1.00 0.00 N ATOM 253 CA CYS A 20 1.260 -2.297 4.906 1.00 0.00 C ATOM 254 C CYS A 20 -0.104 -1.631 5.021 1.00 0.00 C ATOM 255 O CYS A 20 -0.984 -2.088 5.748 1.00 0.00 O ATOM 256 CB CYS A 20 1.207 -3.314 3.781 1.00 0.00 C ATOM 257 SG CYS A 20 2.804 -4.041 3.315 1.00 0.00 S ATOM 0 H CYS A 20 1.395 -3.880 6.278 1.00 0.00 H new ATOM 0 HA CYS A 20 2.012 -1.541 4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.532 -4.118 4.072 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.774 -2.837 2.902 1.00 0.00 H new ATOM 262 N SER A 21 -0.264 -0.563 4.268 1.00 0.00 N ATOM 263 CA SER A 21 -1.510 0.189 4.220 1.00 0.00 C ATOM 264 C SER A 21 -1.843 0.511 2.764 1.00 0.00 C ATOM 265 O SER A 21 -0.955 0.870 1.993 1.00 0.00 O ATOM 266 CB SER A 21 -1.384 1.474 5.038 1.00 0.00 C ATOM 267 OG SER A 21 -0.996 1.188 6.370 1.00 0.00 O ATOM 0 H SER A 21 0.469 -0.186 3.667 1.00 0.00 H new ATOM 0 HA SER A 21 -2.314 -0.408 4.650 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.651 2.134 4.575 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.336 2.005 5.038 1.00 0.00 H new ATOM 0 HG SER A 21 -0.920 2.024 6.875 1.00 0.00 H new ATOM 273 N CYS A 22 -3.104 0.360 2.375 1.00 0.00 N ATOM 274 CA CYS A 22 -3.511 0.626 0.994 1.00 0.00 C ATOM 275 C CYS A 22 -3.548 2.132 0.718 1.00 0.00 C ATOM 276 O CYS A 22 -4.616 2.730 0.609 1.00 0.00 O ATOM 277 CB CYS A 22 -4.874 -0.014 0.694 1.00 0.00 C ATOM 278 SG CYS A 22 -5.195 -0.261 -1.088 1.00 0.00 S ATOM 0 H CYS A 22 -3.860 0.057 2.989 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.771 0.177 0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.933 -0.977 1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.660 0.615 1.112 1.00 0.00 H new ATOM 283 N SER A 23 -2.363 2.734 0.629 1.00 0.00 N ATOM 284 CA SER A 23 -2.224 4.165 0.387 1.00 0.00 C ATOM 285 C SER A 23 -2.791 4.557 -0.977 1.00 0.00 C ATOM 286 O SER A 23 -3.405 5.612 -1.122 1.00 0.00 O ATOM 287 CB SER A 23 -0.749 4.558 0.477 1.00 0.00 C ATOM 288 OG SER A 23 -0.168 4.069 1.677 1.00 0.00 O ATOM 0 H SER A 23 -1.474 2.242 0.723 1.00 0.00 H new ATOM 0 HA SER A 23 -2.792 4.699 1.149 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.209 4.160 -0.382 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.654 5.643 0.438 1.00 0.00 H new ATOM 0 HG SER A 23 0.776 4.330 1.714 1.00 0.00 H new ATOM 294 N LYS A 24 -2.592 3.700 -1.969 1.00 0.00 N ATOM 295 CA LYS A 24 -3.101 3.965 -3.306 1.00 0.00 C ATOM 296 C LYS A 24 -3.967 2.809 -3.780 1.00 0.00 C ATOM 297 O LYS A 24 -3.491 1.876 -4.424 1.00 0.00 O ATOM 298 CB LYS A 24 -1.961 4.239 -4.295 1.00 0.00 C ATOM 299 CG LYS A 24 -0.832 3.217 -4.264 1.00 0.00 C ATOM 300 CD LYS A 24 0.149 3.441 -5.405 1.00 0.00 C ATOM 301 CE LYS A 24 0.767 4.830 -5.350 1.00 0.00 C ATOM 302 NZ LYS A 24 1.680 5.078 -6.500 1.00 0.00 N ATOM 0 H LYS A 24 -2.085 2.820 -1.874 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.717 4.863 -3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.374 4.274 -5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.546 5.225 -4.086 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.306 3.282 -3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.247 2.211 -4.331 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.937 2.690 -5.360 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.364 3.308 -6.358 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.024 5.579 -5.347 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.319 4.945 -4.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.080 6.035 -6.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.450 4.379 -6.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.148 4.994 -7.390 1.00 0.00 H new ATOM 316 N TYR A 25 -5.244 2.892 -3.434 1.00 0.00 N ATOM 317 CA TYR A 25 -6.234 1.878 -3.784 1.00 0.00 C ATOM 318 C TYR A 25 -6.158 1.509 -5.270 1.00 0.00 C ATOM 319 O TYR A 25 -6.073 2.389 -6.128 1.00 0.00 O ATOM 320 CB TYR A 25 -7.630 2.414 -3.449 1.00 0.00 C ATOM 321 CG TYR A 25 -8.720 1.369 -3.476 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.740 0.338 -2.546 1.00 0.00 C ATOM 323 CD2 TYR A 25 -9.734 1.419 -4.424 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.737 -0.615 -2.563 1.00 0.00 C ATOM 325 CE2 TYR A 25 -10.735 0.468 -4.446 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.730 -0.546 -3.514 1.00 0.00 C ATOM 327 OH TYR A 25 -11.718 -1.500 -3.536 1.00 0.00 O ATOM 0 H TYR A 25 -5.627 3.671 -2.898 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.028 0.975 -3.210 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.604 2.869 -2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.883 3.204 -4.156 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.963 0.281 -1.798 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.740 2.214 -5.155 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.739 -1.412 -1.834 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.517 0.519 -5.189 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.315 -2.386 -3.646 1.00 0.00 H new ATOM 337 N PRO A 26 -6.174 0.202 -5.596 1.00 0.00 N ATOM 338 CA PRO A 26 -6.272 -0.884 -4.631 1.00 0.00 C ATOM 339 C PRO A 26 -4.924 -1.540 -4.308 1.00 0.00 C ATOM 340 O PRO A 26 -4.869 -2.722 -3.952 1.00 0.00 O ATOM 341 CB PRO A 26 -7.167 -1.864 -5.382 1.00 0.00 C ATOM 342 CG PRO A 26 -6.823 -1.672 -6.833 1.00 0.00 C ATOM 343 CD PRO A 26 -6.116 -0.336 -6.959 1.00 0.00 C ATOM 0 HA PRO A 26 -6.641 -0.551 -3.661 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.982 -2.890 -5.065 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.221 -1.658 -5.196 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -6.182 -2.480 -7.186 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.724 -1.689 -7.446 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.088 -0.455 -7.302 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -6.616 0.319 -7.672 1.00 0.00 H new ATOM 351 N LEU A 27 -3.847 -0.780 -4.425 1.00 0.00 N ATOM 352 CA LEU A 27 -2.516 -1.293 -4.140 1.00 0.00 C ATOM 353 C LEU A 27 -2.074 -0.927 -2.736 1.00 0.00 C ATOM 354 O LEU A 27 -2.216 0.215 -2.295 1.00 0.00 O ATOM 355 CB LEU A 27 -1.507 -0.774 -5.160 1.00 0.00 C ATOM 356 CG LEU A 27 -1.565 -1.476 -6.508 1.00 0.00 C ATOM 357 CD1 LEU A 27 -0.845 -0.663 -7.571 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.962 -2.870 -6.407 1.00 0.00 C ATOM 0 H LEU A 27 -3.869 0.197 -4.716 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.560 -2.380 -4.211 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.676 0.292 -5.311 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.503 -0.883 -4.749 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.611 -1.569 -6.800 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.899 -1.184 -8.527 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.318 0.315 -7.664 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.199 -0.535 -7.286 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.011 -3.359 -7.380 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.078 -2.794 -6.091 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.521 -3.456 -5.678 1.00 0.00 H new ATOM 370 N CYS A 28 -1.536 -1.905 -2.040 1.00 0.00 N ATOM 371 CA CYS A 28 -1.071 -1.695 -0.686 1.00 0.00 C ATOM 372 C CYS A 28 0.384 -1.238 -0.675 1.00 0.00 C ATOM 373 O CYS A 28 1.206 -1.699 -1.468 1.00 0.00 O ATOM 374 CB CYS A 28 -1.223 -2.969 0.138 1.00 0.00 C ATOM 375 SG CYS A 28 -1.311 -2.671 1.927 1.00 0.00 S ATOM 0 H CYS A 28 -1.410 -2.855 -2.390 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.684 -0.912 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.125 -3.492 -0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.382 -3.630 -0.071 1.00 0.00 H new ATOM 380 N ALA A 29 0.688 -0.330 0.233 1.00 0.00 N ATOM 381 CA ALA A 29 2.025 0.208 0.375 1.00 0.00 C ATOM 382 C ALA A 29 2.499 0.041 1.808 1.00 0.00 C ATOM 383 O ALA A 29 1.761 0.322 2.747 1.00 0.00 O ATOM 384 CB ALA A 29 2.038 1.676 -0.011 1.00 0.00 C ATOM 0 H ALA A 29 0.013 0.055 0.893 1.00 0.00 H new ATOM 0 HA ALA A 29 2.699 -0.335 -0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.047 2.072 0.099 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.717 1.783 -1.047 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.359 2.229 0.638 1.00 0.00 H new ATOM 390 N LYS A 30 3.729 -0.402 1.985 1.00 0.00 N ATOM 391 CA LYS A 30 4.265 -0.576 3.320 1.00 0.00 C ATOM 392 C LYS A 30 4.788 0.756 3.812 1.00 0.00 C ATOM 393 O LYS A 30 5.888 1.168 3.442 1.00 0.00 O ATOM 394 CB LYS A 30 5.375 -1.623 3.334 1.00 0.00 C ATOM 395 CG LYS A 30 5.412 -2.422 4.623 1.00 0.00 C ATOM 396 CD LYS A 30 6.764 -3.063 4.862 1.00 0.00 C ATOM 397 CE LYS A 30 7.205 -3.933 3.694 1.00 0.00 C ATOM 398 NZ LYS A 30 6.307 -5.103 3.480 1.00 0.00 N ATOM 0 H LYS A 30 4.370 -0.646 1.230 1.00 0.00 H new ATOM 0 HA LYS A 30 3.474 -0.930 3.981 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.237 -2.303 2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.336 -1.129 3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.169 -1.768 5.461 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.646 -3.196 4.590 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.507 -2.285 5.033 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.722 -3.668 5.767 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.232 -3.330 2.786 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.220 -4.287 3.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.612 -5.624 2.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.352 -5.731 4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.330 -4.771 3.350 1.00 0.00 H new ATOM 412 N ASN A 31 3.973 1.435 4.607 1.00 0.00 N ATOM 413 CA ASN A 31 4.312 2.751 5.136 1.00 0.00 C ATOM 414 C ASN A 31 4.594 3.716 3.988 1.00 0.00 C ATOM 415 O ASN A 31 5.485 4.559 4.066 1.00 0.00 O ATOM 416 CB ASN A 31 5.515 2.686 6.087 1.00 0.00 C ATOM 417 CG ASN A 31 5.215 1.916 7.359 1.00 0.00 C ATOM 418 OD1 ASN A 31 4.273 2.231 8.081 1.00 0.00 O ATOM 419 ND2 ASN A 31 6.026 0.908 7.650 1.00 0.00 N ATOM 0 H ASN A 31 3.060 1.091 4.904 1.00 0.00 H new ATOM 0 HA ASN A 31 3.459 3.113 5.710 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.354 2.217 5.573 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.824 3.699 6.345 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.878 0.363 8.500 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.798 0.677 7.024 1.00 0.00 H new TER 426 ASN A 31