USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 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 Set 1.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0628 (180deg=-0.0628) 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+ -158:sc= 1.26 (180deg=0.473) USER MOD Single : A 14 LYS NZ :NH3+ -169:sc= -0.0231 (180deg=-0.22) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 65:sc= 1.16 USER MOD Single : A 24 LYS NZ :NH3+ -134:sc= 1.17 (180deg=-0.773) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 168:sc= 1.25 (180deg=0.775) USER MOD Single : A 31 ASN : amide:sc= -0.138 X(o=-0.14,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.089 3.514 3.075 1.00 0.00 N ATOM 2 CA GLY A 1 4.280 4.473 2.006 1.00 0.00 C ATOM 3 C GLY A 1 4.996 3.895 0.795 1.00 0.00 C ATOM 4 O GLY A 1 4.755 4.326 -0.332 1.00 0.00 O ATOM 0 H2 GLY A 1 3.596 3.972 3.868 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.308 4.857 1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.851 5.320 2.386 1.00 0.00 H new ATOM 8 N SER A 2 5.881 2.931 1.015 1.00 0.00 N ATOM 9 CA SER A 2 6.630 2.328 -0.083 1.00 0.00 C ATOM 10 C SER A 2 5.875 1.151 -0.698 1.00 0.00 C ATOM 11 O SER A 2 5.684 0.117 -0.059 1.00 0.00 O ATOM 12 CB SER A 2 8.009 1.875 0.406 1.00 0.00 C ATOM 13 OG SER A 2 8.803 1.401 -0.670 1.00 0.00 O ATOM 0 H SER A 2 6.098 2.551 1.937 1.00 0.00 H new ATOM 0 HA SER A 2 6.754 3.084 -0.858 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.515 2.706 0.897 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.893 1.088 1.151 1.00 0.00 H new ATOM 0 HG SER A 2 9.679 1.120 -0.331 1.00 0.00 H new ATOM 19 N ILE A 3 5.458 1.312 -1.945 1.00 0.00 N ATOM 20 CA ILE A 3 4.728 0.263 -2.654 1.00 0.00 C ATOM 21 C ILE A 3 5.632 -0.927 -3.013 1.00 0.00 C ATOM 22 O ILE A 3 5.293 -2.069 -2.698 1.00 0.00 O ATOM 23 CB ILE A 3 4.027 0.796 -3.935 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.827 1.685 -3.582 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.578 -0.354 -4.827 1.00 0.00 C ATOM 26 CD1 ILE A 3 3.196 3.058 -3.061 1.00 0.00 C ATOM 0 H ILE A 3 5.611 2.160 -2.491 1.00 0.00 H new ATOM 0 HA ILE A 3 3.959 -0.083 -1.963 1.00 0.00 H new ATOM 0 HB ILE A 3 4.754 1.399 -4.479 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.204 1.802 -4.469 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.222 1.176 -2.832 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.090 0.045 -5.717 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.445 -0.945 -5.122 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.877 -0.986 -4.281 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.288 3.618 -2.837 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.792 2.955 -2.154 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.774 3.591 -3.816 1.00 0.00 H new ATOM 38 N PRO A 4 6.790 -0.700 -3.677 1.00 0.00 N ATOM 39 CA PRO A 4 7.698 -1.793 -4.061 1.00 0.00 C ATOM 40 C PRO A 4 8.178 -2.607 -2.864 1.00 0.00 C ATOM 41 O PRO A 4 8.387 -3.813 -2.966 1.00 0.00 O ATOM 42 CB PRO A 4 8.877 -1.076 -4.727 1.00 0.00 C ATOM 43 CG PRO A 4 8.333 0.243 -5.151 1.00 0.00 C ATOM 44 CD PRO A 4 7.305 0.609 -4.122 1.00 0.00 C ATOM 0 HA PRO A 4 7.201 -2.513 -4.711 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.709 -0.956 -4.033 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.252 -1.641 -5.580 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.122 0.994 -5.201 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.888 0.182 -6.144 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.744 1.170 -3.297 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.515 1.229 -4.545 1.00 0.00 H new ATOM 52 N ALA A 5 8.345 -1.943 -1.728 1.00 0.00 N ATOM 53 CA ALA A 5 8.795 -2.612 -0.515 1.00 0.00 C ATOM 54 C ALA A 5 7.638 -3.334 0.165 1.00 0.00 C ATOM 55 O ALA A 5 7.833 -4.118 1.097 1.00 0.00 O ATOM 56 CB ALA A 5 9.433 -1.616 0.440 1.00 0.00 C ATOM 0 H ALA A 5 8.176 -0.943 -1.621 1.00 0.00 H new ATOM 0 HA ALA A 5 9.545 -3.353 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.763 -2.135 1.340 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.290 -1.147 -0.043 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.704 -0.851 0.708 1.00 0.00 H new ATOM 62 N CYS A 6 6.430 -3.050 -0.295 1.00 0.00 N ATOM 63 CA CYS A 6 5.240 -3.657 0.268 1.00 0.00 C ATOM 64 C CYS A 6 4.994 -5.049 -0.291 1.00 0.00 C ATOM 65 O CYS A 6 4.994 -6.027 0.455 1.00 0.00 O ATOM 66 CB CYS A 6 4.017 -2.784 0.006 1.00 0.00 C ATOM 67 SG CYS A 6 2.459 -3.520 0.585 1.00 0.00 S ATOM 0 H CYS A 6 6.250 -2.400 -1.060 1.00 0.00 H new ATOM 0 HA CYS A 6 5.405 -3.744 1.342 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.158 -1.820 0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.942 -2.590 -1.064 1.00 0.00 H new ATOM 72 N GLY A 7 4.764 -5.123 -1.601 1.00 0.00 N ATOM 73 CA GLY A 7 4.483 -6.398 -2.234 1.00 0.00 C ATOM 74 C GLY A 7 3.136 -6.943 -1.793 1.00 0.00 C ATOM 75 O GLY A 7 2.995 -8.134 -1.529 1.00 0.00 O ATOM 0 H GLY A 7 4.768 -4.322 -2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.494 -6.280 -3.317 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.267 -7.112 -1.984 1.00 0.00 H new ATOM 79 N GLU A 8 2.152 -6.051 -1.699 1.00 0.00 N ATOM 80 CA GLU A 8 0.809 -6.415 -1.264 1.00 0.00 C ATOM 81 C GLU A 8 -0.238 -5.579 -1.999 1.00 0.00 C ATOM 82 O GLU A 8 -0.001 -4.416 -2.332 1.00 0.00 O ATOM 83 CB GLU A 8 0.686 -6.196 0.249 1.00 0.00 C ATOM 84 CG GLU A 8 -0.714 -6.407 0.796 1.00 0.00 C ATOM 85 CD GLU A 8 -1.168 -7.839 0.674 1.00 0.00 C ATOM 86 OE1 GLU A 8 -0.624 -8.690 1.399 1.00 0.00 O ATOM 87 OE2 GLU A 8 -2.062 -8.109 -0.146 1.00 0.00 O ATOM 0 H GLU A 8 2.264 -5.062 -1.921 1.00 0.00 H new ATOM 0 HA GLU A 8 0.635 -7.466 -1.496 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.370 -6.874 0.760 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.007 -5.182 0.485 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.741 -6.108 1.844 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.411 -5.761 0.262 1.00 0.00 H new ATOM 94 N SER A 9 -1.401 -6.166 -2.236 1.00 0.00 N ATOM 95 CA SER A 9 -2.483 -5.471 -2.910 1.00 0.00 C ATOM 96 C SER A 9 -3.749 -5.545 -2.065 1.00 0.00 C ATOM 97 O SER A 9 -4.155 -6.621 -1.632 1.00 0.00 O ATOM 98 CB SER A 9 -2.720 -6.083 -4.290 1.00 0.00 C ATOM 99 OG SER A 9 -1.519 -6.100 -5.042 1.00 0.00 O ATOM 0 H SER A 9 -1.619 -7.126 -1.970 1.00 0.00 H new ATOM 0 HA SER A 9 -2.211 -4.424 -3.041 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.102 -7.098 -4.183 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.480 -5.511 -4.822 1.00 0.00 H new ATOM 0 HG SER A 9 -1.689 -6.497 -5.922 1.00 0.00 H new ATOM 105 N CYS A 10 -4.370 -4.403 -1.827 1.00 0.00 N ATOM 106 CA CYS A 10 -5.575 -4.359 -1.021 1.00 0.00 C ATOM 107 C CYS A 10 -6.816 -4.589 -1.869 1.00 0.00 C ATOM 108 O CYS A 10 -7.758 -3.795 -1.857 1.00 0.00 O ATOM 109 CB CYS A 10 -5.669 -3.032 -0.264 1.00 0.00 C ATOM 110 SG CYS A 10 -5.262 -1.555 -1.248 1.00 0.00 S ATOM 0 H CYS A 10 -4.060 -3.497 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.520 -5.167 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.682 -2.924 0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.000 -3.073 0.596 1.00 0.00 H new ATOM 115 N PHE A 11 -6.821 -5.710 -2.584 1.00 0.00 N ATOM 116 CA PHE A 11 -7.949 -6.093 -3.428 1.00 0.00 C ATOM 117 C PHE A 11 -9.100 -6.641 -2.579 1.00 0.00 C ATOM 118 O PHE A 11 -9.817 -7.563 -2.987 1.00 0.00 O ATOM 119 CB PHE A 11 -7.503 -7.128 -4.473 1.00 0.00 C ATOM 120 CG PHE A 11 -6.613 -8.222 -3.931 1.00 0.00 C ATOM 121 CD1 PHE A 11 -6.996 -8.987 -2.839 1.00 0.00 C ATOM 122 CD2 PHE A 11 -5.387 -8.481 -4.524 1.00 0.00 C ATOM 123 CE1 PHE A 11 -6.175 -9.985 -2.349 1.00 0.00 C ATOM 124 CE2 PHE A 11 -4.563 -9.479 -4.039 1.00 0.00 C ATOM 125 CZ PHE A 11 -4.957 -10.231 -2.950 1.00 0.00 C ATOM 0 H PHE A 11 -6.048 -6.375 -2.595 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.308 -5.206 -3.950 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.389 -7.584 -4.916 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.975 -6.612 -5.275 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.948 -8.800 -2.365 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.072 -7.896 -5.375 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.486 -10.572 -1.497 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.611 -9.671 -4.512 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.313 -11.010 -2.569 1.00 0.00 H new ATOM 135 N LYS A 12 -9.260 -6.062 -1.397 1.00 0.00 N ATOM 136 CA LYS A 12 -10.298 -6.454 -0.460 1.00 0.00 C ATOM 137 C LYS A 12 -10.290 -5.504 0.731 1.00 0.00 C ATOM 138 O LYS A 12 -10.611 -5.893 1.857 1.00 0.00 O ATOM 139 CB LYS A 12 -10.072 -7.896 0.004 1.00 0.00 C ATOM 140 CG LYS A 12 -11.344 -8.725 0.048 1.00 0.00 C ATOM 141 CD LYS A 12 -11.041 -10.214 -0.008 1.00 0.00 C ATOM 142 CE LYS A 12 -10.233 -10.574 -1.250 1.00 0.00 C ATOM 143 NZ LYS A 12 -10.872 -10.073 -2.500 1.00 0.00 N ATOM 0 H LYS A 12 -8.668 -5.302 -1.061 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.269 -6.400 -0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.358 -8.377 -0.664 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.621 -7.884 0.996 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.895 -8.499 0.961 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.987 -8.452 -0.789 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.488 -10.508 0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.975 -10.777 -0.004 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.230 -10.156 -1.163 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.123 -11.657 -1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.530 -10.627 -3.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.905 -10.171 -2.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.628 -9.071 -2.637 1.00 0.00 H new ATOM 157 N GLY A 13 -9.919 -4.255 0.461 1.00 0.00 N ATOM 158 CA GLY A 13 -9.867 -3.231 1.491 1.00 0.00 C ATOM 159 C GLY A 13 -8.690 -3.384 2.440 1.00 0.00 C ATOM 160 O GLY A 13 -7.840 -2.500 2.533 1.00 0.00 O ATOM 0 H GLY A 13 -9.650 -3.931 -0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.815 -2.251 1.016 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.793 -3.258 2.066 1.00 0.00 H new ATOM 164 N LYS A 14 -8.646 -4.499 3.152 1.00 0.00 N ATOM 165 CA LYS A 14 -7.577 -4.758 4.107 1.00 0.00 C ATOM 166 C LYS A 14 -6.352 -5.384 3.442 1.00 0.00 C ATOM 167 O LYS A 14 -6.471 -6.137 2.474 1.00 0.00 O ATOM 168 CB LYS A 14 -8.087 -5.639 5.264 1.00 0.00 C ATOM 169 CG LYS A 14 -8.867 -6.883 4.838 1.00 0.00 C ATOM 170 CD LYS A 14 -7.956 -7.994 4.340 1.00 0.00 C ATOM 171 CE LYS A 14 -8.745 -9.223 3.920 1.00 0.00 C ATOM 172 NZ LYS A 14 -9.497 -9.817 5.059 1.00 0.00 N ATOM 0 H LYS A 14 -9.341 -5.243 3.087 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.262 -3.797 4.514 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.233 -5.953 5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.724 -5.033 5.908 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.453 -7.248 5.681 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.572 -6.615 4.052 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.369 -7.632 3.496 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.251 -8.265 5.125 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.442 -8.953 3.127 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.064 -9.967 3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.868 -10.748 4.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.862 -9.926 5.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.287 -9.192 5.317 1.00 0.00 H new ATOM 186 N CYS A 15 -5.184 -5.070 3.983 1.00 0.00 N ATOM 187 CA CYS A 15 -3.926 -5.601 3.477 1.00 0.00 C ATOM 188 C CYS A 15 -3.544 -6.849 4.261 1.00 0.00 C ATOM 189 O CYS A 15 -3.741 -6.903 5.476 1.00 0.00 O ATOM 190 CB CYS A 15 -2.818 -4.555 3.602 1.00 0.00 C ATOM 191 SG CYS A 15 -3.172 -2.991 2.739 1.00 0.00 S ATOM 0 H CYS A 15 -5.081 -4.443 4.781 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.051 -5.856 2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.649 -4.345 4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.892 -4.973 3.208 1.00 0.00 H new ATOM 196 N TYR A 16 -3.003 -7.845 3.576 1.00 0.00 N ATOM 197 CA TYR A 16 -2.598 -9.077 4.234 1.00 0.00 C ATOM 198 C TYR A 16 -1.212 -8.908 4.843 1.00 0.00 C ATOM 199 O TYR A 16 -0.979 -9.277 5.994 1.00 0.00 O ATOM 200 CB TYR A 16 -2.607 -10.254 3.248 1.00 0.00 C ATOM 201 CG TYR A 16 -3.975 -10.583 2.682 1.00 0.00 C ATOM 202 CD1 TYR A 16 -4.664 -9.677 1.882 1.00 0.00 C ATOM 203 CD2 TYR A 16 -4.573 -11.810 2.942 1.00 0.00 C ATOM 204 CE1 TYR A 16 -5.908 -9.983 1.362 1.00 0.00 C ATOM 205 CE2 TYR A 16 -5.816 -12.123 2.426 1.00 0.00 C ATOM 206 CZ TYR A 16 -6.479 -11.206 1.638 1.00 0.00 C ATOM 207 OH TYR A 16 -7.719 -11.518 1.123 1.00 0.00 O ATOM 0 H TYR A 16 -2.835 -7.825 2.570 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.312 -9.296 5.028 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.931 -10.028 2.424 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.213 -11.137 3.751 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.219 -8.717 1.663 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.057 -12.532 3.558 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.429 -9.268 0.743 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.266 -13.081 2.639 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.976 -12.418 1.412 1.00 0.00 H new ATOM 217 N THR A 17 -0.298 -8.358 4.055 1.00 0.00 N ATOM 218 CA THR A 17 1.072 -8.141 4.488 1.00 0.00 C ATOM 219 C THR A 17 1.169 -7.060 5.575 1.00 0.00 C ATOM 220 O THR A 17 0.882 -5.872 5.338 1.00 0.00 O ATOM 221 CB THR A 17 1.967 -7.758 3.292 1.00 0.00 C ATOM 222 OG1 THR A 17 1.889 -8.775 2.286 1.00 0.00 O ATOM 223 CG2 THR A 17 3.416 -7.583 3.722 1.00 0.00 C ATOM 0 H THR A 17 -0.486 -8.051 3.101 1.00 0.00 H new ATOM 0 HA THR A 17 1.422 -9.080 4.916 1.00 0.00 H new ATOM 0 HB THR A 17 1.610 -6.809 2.892 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.978 -8.810 1.927 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.022 -7.313 2.857 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.481 -6.793 4.471 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.785 -8.517 4.147 1.00 0.00 H new ATOM 231 N PRO A 18 1.598 -7.464 6.785 1.00 0.00 N ATOM 232 CA PRO A 18 1.752 -6.554 7.918 1.00 0.00 C ATOM 233 C PRO A 18 2.685 -5.398 7.589 1.00 0.00 C ATOM 234 O PRO A 18 3.747 -5.586 6.989 1.00 0.00 O ATOM 235 CB PRO A 18 2.349 -7.431 9.027 1.00 0.00 C ATOM 236 CG PRO A 18 2.851 -8.655 8.340 1.00 0.00 C ATOM 237 CD PRO A 18 1.975 -8.842 7.136 1.00 0.00 C ATOM 0 HA PRO A 18 0.805 -6.095 8.202 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.156 -6.913 9.545 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.598 -7.682 9.776 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.895 -8.539 8.049 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.799 -9.522 8.999 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.507 -9.335 6.322 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.102 -9.454 7.363 1.00 0.00 H new ATOM 245 N GLY A 19 2.275 -4.202 7.968 1.00 0.00 N ATOM 246 CA GLY A 19 3.074 -3.033 7.691 1.00 0.00 C ATOM 247 C GLY A 19 2.554 -2.268 6.496 1.00 0.00 C ATOM 248 O GLY A 19 2.823 -1.076 6.351 1.00 0.00 O ATOM 0 H GLY A 19 1.402 -4.020 8.463 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.080 -2.382 8.565 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.106 -3.333 7.510 1.00 0.00 H new ATOM 252 N CYS A 20 1.809 -2.942 5.629 1.00 0.00 N ATOM 253 CA CYS A 20 1.267 -2.279 4.456 1.00 0.00 C ATOM 254 C CYS A 20 -0.095 -1.670 4.739 1.00 0.00 C ATOM 255 O CYS A 20 -0.880 -2.193 5.529 1.00 0.00 O ATOM 256 CB CYS A 20 1.147 -3.231 3.278 1.00 0.00 C ATOM 257 SG CYS A 20 2.728 -3.786 2.577 1.00 0.00 S ATOM 0 H CYS A 20 1.571 -3.930 5.715 1.00 0.00 H new ATOM 0 HA CYS A 20 1.969 -1.485 4.201 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.579 -4.106 3.594 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.570 -2.743 2.493 1.00 0.00 H new ATOM 262 N SER A 21 -0.364 -0.569 4.067 1.00 0.00 N ATOM 263 CA SER A 21 -1.623 0.138 4.195 1.00 0.00 C ATOM 264 C SER A 21 -2.163 0.435 2.802 1.00 0.00 C ATOM 265 O SER A 21 -1.386 0.709 1.883 1.00 0.00 O ATOM 266 CB SER A 21 -1.424 1.435 4.987 1.00 0.00 C ATOM 267 OG SER A 21 -2.657 2.096 5.216 1.00 0.00 O ATOM 0 H SER A 21 0.288 -0.137 3.413 1.00 0.00 H new ATOM 0 HA SER A 21 -2.340 -0.479 4.737 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.947 1.211 5.941 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.751 2.096 4.442 1.00 0.00 H new ATOM 0 HG SER A 21 -2.498 2.918 5.725 1.00 0.00 H new ATOM 273 N CYS A 22 -3.477 0.358 2.637 1.00 0.00 N ATOM 274 CA CYS A 22 -4.111 0.604 1.342 1.00 0.00 C ATOM 275 C CYS A 22 -4.139 2.100 1.020 1.00 0.00 C ATOM 276 O CYS A 22 -5.195 2.687 0.796 1.00 0.00 O ATOM 277 CB CYS A 22 -5.530 0.026 1.332 1.00 0.00 C ATOM 278 SG CYS A 22 -6.291 -0.070 -0.324 1.00 0.00 S ATOM 0 H CYS A 22 -4.130 0.126 3.386 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.522 0.106 0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.506 -0.974 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.163 0.637 1.975 1.00 0.00 H new ATOM 283 N SER A 23 -2.964 2.715 1.003 1.00 0.00 N ATOM 284 CA SER A 23 -2.842 4.133 0.714 1.00 0.00 C ATOM 285 C SER A 23 -2.710 4.366 -0.789 1.00 0.00 C ATOM 286 O SER A 23 -2.365 5.468 -1.232 1.00 0.00 O ATOM 287 CB SER A 23 -1.621 4.694 1.445 1.00 0.00 C ATOM 288 OG SER A 23 -1.604 4.265 2.797 1.00 0.00 O ATOM 0 H SER A 23 -2.077 2.247 1.188 1.00 0.00 H new ATOM 0 HA SER A 23 -3.740 4.646 1.059 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.710 4.368 0.944 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.635 5.783 1.404 1.00 0.00 H new ATOM 0 HG SER A 23 -0.815 4.633 3.247 1.00 0.00 H new ATOM 294 N LYS A 24 -2.978 3.316 -1.563 1.00 0.00 N ATOM 295 CA LYS A 24 -2.892 3.360 -3.020 1.00 0.00 C ATOM 296 C LYS A 24 -3.817 2.313 -3.629 1.00 0.00 C ATOM 297 O LYS A 24 -3.379 1.495 -4.426 1.00 0.00 O ATOM 298 CB LYS A 24 -1.451 3.093 -3.488 1.00 0.00 C ATOM 299 CG LYS A 24 -0.475 4.218 -3.184 1.00 0.00 C ATOM 300 CD LYS A 24 -0.742 5.436 -4.052 1.00 0.00 C ATOM 301 CE LYS A 24 0.062 6.638 -3.587 1.00 0.00 C ATOM 302 NZ LYS A 24 -0.322 7.061 -2.212 1.00 0.00 N ATOM 0 H LYS A 24 -3.262 2.408 -1.195 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.194 4.354 -3.348 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.092 2.179 -3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.458 2.915 -4.563 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.553 4.495 -2.133 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.545 3.870 -3.347 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.491 5.208 -5.088 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.805 5.676 -4.027 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.124 6.395 -3.609 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.090 7.467 -4.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.442 8.094 -2.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.216 6.602 -1.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.424 6.783 -1.542 1.00 0.00 H new ATOM 316 N TYR A 25 -5.088 2.338 -3.233 1.00 0.00 N ATOM 317 CA TYR A 25 -6.086 1.380 -3.725 1.00 0.00 C ATOM 318 C TYR A 25 -5.976 1.194 -5.244 1.00 0.00 C ATOM 319 O TYR A 25 -5.835 2.168 -5.984 1.00 0.00 O ATOM 320 CB TYR A 25 -7.493 1.873 -3.360 1.00 0.00 C ATOM 321 CG TYR A 25 -8.586 0.845 -3.568 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.611 -0.331 -2.829 1.00 0.00 C ATOM 323 CD2 TYR A 25 -9.592 1.052 -4.505 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.605 -1.271 -3.017 1.00 0.00 C ATOM 325 CE2 TYR A 25 -10.590 0.115 -4.698 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.592 -1.045 -3.951 1.00 0.00 C ATOM 327 OH TYR A 25 -11.583 -1.981 -4.140 1.00 0.00 O ATOM 0 H TYR A 25 -5.457 3.016 -2.567 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.899 0.415 -3.253 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.497 2.184 -2.315 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.722 2.756 -3.957 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.840 -0.513 -2.095 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.594 1.959 -5.091 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.609 -2.180 -2.434 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.364 0.290 -5.430 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.201 -1.668 -4.833 1.00 0.00 H new ATOM 337 N PRO A 26 -6.015 -0.063 -5.733 1.00 0.00 N ATOM 338 CA PRO A 26 -6.180 -1.257 -4.911 1.00 0.00 C ATOM 339 C PRO A 26 -4.870 -1.964 -4.540 1.00 0.00 C ATOM 340 O PRO A 26 -4.824 -3.194 -4.466 1.00 0.00 O ATOM 341 CB PRO A 26 -7.015 -2.143 -5.831 1.00 0.00 C ATOM 342 CG PRO A 26 -6.570 -1.791 -7.219 1.00 0.00 C ATOM 343 CD PRO A 26 -5.927 -0.422 -7.154 1.00 0.00 C ATOM 0 HA PRO A 26 -6.620 -1.023 -3.942 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.849 -3.199 -5.619 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.081 -1.955 -5.699 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.862 -2.530 -7.594 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.418 -1.785 -7.904 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.893 -0.449 -7.497 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -6.452 0.297 -7.782 1.00 0.00 H new ATOM 351 N LEU A 27 -3.816 -1.205 -4.278 1.00 0.00 N ATOM 352 CA LEU A 27 -2.541 -1.795 -3.888 1.00 0.00 C ATOM 353 C LEU A 27 -2.049 -1.183 -2.578 1.00 0.00 C ATOM 354 O LEU A 27 -2.216 0.010 -2.329 1.00 0.00 O ATOM 355 CB LEU A 27 -1.479 -1.657 -4.991 1.00 0.00 C ATOM 356 CG LEU A 27 -1.310 -0.260 -5.584 1.00 0.00 C ATOM 357 CD1 LEU A 27 0.150 0.003 -5.913 1.00 0.00 C ATOM 358 CD2 LEU A 27 -2.161 -0.106 -6.838 1.00 0.00 C ATOM 0 H LEU A 27 -3.816 -0.186 -4.327 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.706 -2.862 -3.736 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.519 -1.977 -4.586 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.730 -2.345 -5.798 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.641 0.468 -4.844 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.254 1.003 -6.335 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.747 -0.071 -5.004 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.498 -0.734 -6.637 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.028 0.896 -7.247 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.854 -0.844 -7.579 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.211 -0.259 -6.587 1.00 0.00 H new ATOM 370 N CYS A 28 -1.475 -2.016 -1.728 1.00 0.00 N ATOM 371 CA CYS A 28 -0.993 -1.567 -0.432 1.00 0.00 C ATOM 372 C CYS A 28 0.436 -1.047 -0.503 1.00 0.00 C ATOM 373 O CYS A 28 1.235 -1.473 -1.336 1.00 0.00 O ATOM 374 CB CYS A 28 -1.059 -2.712 0.576 1.00 0.00 C ATOM 375 SG CYS A 28 -2.722 -3.403 0.806 1.00 0.00 S ATOM 0 H CYS A 28 -1.331 -3.009 -1.912 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.638 -0.747 -0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.389 -3.507 0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.689 -2.357 1.538 1.00 0.00 H new ATOM 380 N ALA A 29 0.747 -0.129 0.399 1.00 0.00 N ATOM 381 CA ALA A 29 2.068 0.456 0.488 1.00 0.00 C ATOM 382 C ALA A 29 2.671 0.144 1.854 1.00 0.00 C ATOM 383 O ALA A 29 2.012 0.314 2.880 1.00 0.00 O ATOM 384 CB ALA A 29 1.997 1.958 0.264 1.00 0.00 C ATOM 0 H ALA A 29 0.087 0.229 1.089 1.00 0.00 H new ATOM 0 HA ALA A 29 2.704 0.028 -0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.998 2.384 0.334 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.585 2.159 -0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.357 2.409 1.022 1.00 0.00 H new ATOM 390 N LYS A 30 3.918 -0.304 1.862 1.00 0.00 N ATOM 391 CA LYS A 30 4.618 -0.632 3.097 1.00 0.00 C ATOM 392 C LYS A 30 5.103 0.652 3.738 1.00 0.00 C ATOM 393 O LYS A 30 6.209 1.119 3.458 1.00 0.00 O ATOM 394 CB LYS A 30 5.793 -1.575 2.805 1.00 0.00 C ATOM 395 CG LYS A 30 6.568 -2.038 4.033 1.00 0.00 C ATOM 396 CD LYS A 30 5.812 -3.093 4.830 1.00 0.00 C ATOM 397 CE LYS A 30 5.535 -4.346 4.005 1.00 0.00 C ATOM 398 NZ LYS A 30 6.777 -4.976 3.478 1.00 0.00 N ATOM 0 H LYS A 30 4.471 -0.450 1.018 1.00 0.00 H new ATOM 0 HA LYS A 30 3.943 -1.143 3.783 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.414 -2.452 2.281 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.483 -1.073 2.127 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.531 -2.442 3.721 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.775 -1.181 4.674 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.390 -3.362 5.714 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.869 -2.675 5.181 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.999 -5.069 4.620 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.881 -4.089 3.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.555 -5.921 3.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.170 -4.386 2.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.475 -5.062 4.244 1.00 0.00 H new ATOM 412 N ASN A 31 4.239 1.233 4.556 1.00 0.00 N ATOM 413 CA ASN A 31 4.520 2.495 5.226 1.00 0.00 C ATOM 414 C ASN A 31 4.827 3.568 4.180 1.00 0.00 C ATOM 415 O ASN A 31 5.704 4.413 4.357 1.00 0.00 O ATOM 416 CB ASN A 31 5.680 2.345 6.222 1.00 0.00 C ATOM 417 CG ASN A 31 5.800 3.528 7.167 1.00 0.00 C ATOM 418 OD1 ASN A 31 4.872 3.839 7.911 1.00 0.00 O ATOM 419 ND2 ASN A 31 6.946 4.192 7.147 1.00 0.00 N ATOM 0 H ASN A 31 3.322 0.843 4.775 1.00 0.00 H new ATOM 0 HA ASN A 31 3.642 2.798 5.797 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.538 1.434 6.804 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.613 2.230 5.671 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.082 4.993 7.764 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.692 3.902 6.515 1.00 0.00 H new