USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Set 1.1: A 19 SER OG : rot 94:sc= 0.263 USER MOD Set 1.2: A 21 SER OG : rot 180:sc= 0.24 USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -81:sc= 1.11 USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0654 F(o=-1.8!,f=-0.065) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0849 X(o=-0.085,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.153 2.952 -3.405 1.00 0.00 N ATOM 2 CA CYS A 1 4.600 1.581 -3.584 1.00 0.00 C ATOM 3 C CYS A 1 3.757 0.884 -4.639 1.00 0.00 C ATOM 4 O CYS A 1 2.668 1.345 -4.985 1.00 0.00 O ATOM 5 CB CYS A 1 4.543 0.803 -2.277 1.00 0.00 C ATOM 6 SG CYS A 1 5.989 1.052 -1.185 1.00 0.00 S ATOM 0 H3 CYS A 1 4.738 3.416 -2.681 1.00 0.00 H new ATOM 0 HA CYS A 1 5.638 1.611 -3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.641 1.090 -1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.453 -0.259 -2.504 1.00 0.00 H new ATOM 11 N ALA A 2 4.264 -0.224 -5.154 1.00 0.00 N ATOM 12 CA ALA A 2 3.562 -0.975 -6.183 1.00 0.00 C ATOM 13 C ALA A 2 2.661 -2.045 -5.582 1.00 0.00 C ATOM 14 O ALA A 2 2.640 -3.183 -6.045 1.00 0.00 O ATOM 15 CB ALA A 2 4.559 -1.593 -7.153 1.00 0.00 C ATOM 0 H ALA A 2 5.160 -0.624 -4.876 1.00 0.00 H new ATOM 0 HA ALA A 2 2.922 -0.281 -6.728 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.022 -2.153 -7.919 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.145 -0.804 -7.624 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.224 -2.265 -6.612 1.00 0.00 H new ATOM 21 N GLU A 3 1.908 -1.669 -4.559 1.00 0.00 N ATOM 22 CA GLU A 3 0.995 -2.590 -3.901 1.00 0.00 C ATOM 23 C GLU A 3 -0.227 -1.851 -3.376 1.00 0.00 C ATOM 24 O GLU A 3 -0.117 -0.763 -2.807 1.00 0.00 O ATOM 25 CB GLU A 3 1.673 -3.315 -2.727 1.00 0.00 C ATOM 26 CG GLU A 3 2.609 -4.449 -3.129 1.00 0.00 C ATOM 27 CD GLU A 3 3.019 -5.311 -1.944 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.453 -4.750 -0.919 1.00 0.00 O ATOM 29 OE2 GLU A 3 2.934 -6.548 -2.035 1.00 0.00 O ATOM 0 H GLU A 3 1.912 -0.728 -4.166 1.00 0.00 H new ATOM 0 HA GLU A 3 0.693 -3.326 -4.647 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.237 -2.586 -2.146 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.900 -3.716 -2.071 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.119 -5.073 -3.876 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.501 -4.032 -3.597 1.00 0.00 H new ATOM 36 N SER A 4 -1.382 -2.466 -3.539 1.00 0.00 N ATOM 37 CA SER A 4 -2.626 -1.911 -3.046 1.00 0.00 C ATOM 38 C SER A 4 -3.135 -2.824 -1.947 1.00 0.00 C ATOM 39 O SER A 4 -3.161 -4.042 -2.112 1.00 0.00 O ATOM 40 CB SER A 4 -3.647 -1.773 -4.173 1.00 0.00 C ATOM 41 OG SER A 4 -3.538 -2.843 -5.097 1.00 0.00 O ATOM 0 H SER A 4 -1.484 -3.362 -4.016 1.00 0.00 H new ATOM 0 HA SER A 4 -2.463 -0.909 -2.650 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.653 -1.751 -3.755 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.496 -0.825 -4.690 1.00 0.00 H new ATOM 0 HG SER A 4 -4.204 -2.731 -5.807 1.00 0.00 H new ATOM 47 N CYS A 5 -3.494 -2.258 -0.814 1.00 0.00 N ATOM 48 CA CYS A 5 -3.942 -3.077 0.301 1.00 0.00 C ATOM 49 C CYS A 5 -5.447 -3.293 0.292 1.00 0.00 C ATOM 50 O CYS A 5 -5.978 -3.970 1.172 1.00 0.00 O ATOM 51 CB CYS A 5 -3.488 -2.475 1.631 1.00 0.00 C ATOM 52 SG CYS A 5 -4.047 -0.768 1.917 1.00 0.00 S ATOM 0 H CYS A 5 -3.487 -1.253 -0.638 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.479 -4.057 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.852 -3.104 2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.399 -2.499 1.673 1.00 0.00 H new ATOM 57 N VAL A 6 -6.115 -2.716 -0.709 1.00 0.00 N ATOM 58 CA VAL A 6 -7.571 -2.812 -0.867 1.00 0.00 C ATOM 59 C VAL A 6 -8.122 -4.184 -0.472 1.00 0.00 C ATOM 60 O VAL A 6 -9.099 -4.272 0.274 1.00 0.00 O ATOM 61 CB VAL A 6 -7.995 -2.524 -2.325 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.508 -2.394 -2.430 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.312 -1.276 -2.857 1.00 0.00 C ATOM 0 H VAL A 6 -5.660 -2.166 -1.438 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.987 -2.062 -0.195 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.679 -3.368 -2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.785 -2.191 -3.465 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.976 -3.323 -2.104 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.848 -1.575 -1.796 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.629 -1.098 -3.885 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.585 -0.420 -2.239 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.231 -1.413 -2.829 1.00 0.00 H new ATOM 73 N TYR A 7 -7.504 -5.240 -0.978 1.00 0.00 N ATOM 74 CA TYR A 7 -7.954 -6.596 -0.687 1.00 0.00 C ATOM 75 C TYR A 7 -7.105 -7.286 0.381 1.00 0.00 C ATOM 76 O TYR A 7 -7.571 -8.228 1.017 1.00 0.00 O ATOM 77 CB TYR A 7 -7.942 -7.448 -1.961 1.00 0.00 C ATOM 78 CG TYR A 7 -8.984 -7.056 -2.989 1.00 0.00 C ATOM 79 CD1 TYR A 7 -8.916 -5.839 -3.655 1.00 0.00 C ATOM 80 CD2 TYR A 7 -10.031 -7.915 -3.301 1.00 0.00 C ATOM 81 CE1 TYR A 7 -9.863 -5.486 -4.598 1.00 0.00 C ATOM 82 CE2 TYR A 7 -10.980 -7.571 -4.245 1.00 0.00 C ATOM 83 CZ TYR A 7 -10.892 -6.355 -4.889 1.00 0.00 C ATOM 84 OH TYR A 7 -11.834 -6.009 -5.829 1.00 0.00 O ATOM 0 H TYR A 7 -6.691 -5.186 -1.591 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.969 -6.506 -0.300 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.955 -7.381 -2.419 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.095 -8.492 -1.686 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.109 -5.157 -3.432 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.104 -8.867 -2.797 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.797 -4.534 -5.104 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.786 -8.251 -4.477 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.490 -6.732 -5.916 1.00 0.00 H new ATOM 94 N ILE A 8 -5.863 -6.839 0.563 1.00 0.00 N ATOM 95 CA ILE A 8 -4.952 -7.454 1.539 1.00 0.00 C ATOM 96 C ILE A 8 -3.831 -6.500 1.930 1.00 0.00 C ATOM 97 O ILE A 8 -3.412 -5.675 1.129 1.00 0.00 O ATOM 98 CB ILE A 8 -4.289 -8.750 0.995 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.894 -8.577 -0.477 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.192 -9.963 1.183 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.138 -9.758 -1.050 1.00 0.00 C ATOM 0 H ILE A 8 -5.461 -6.054 0.050 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.571 -7.695 2.403 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.383 -8.929 1.574 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.795 -8.413 -1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.280 -7.682 -0.576 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.695 -10.851 0.791 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.399 -10.102 2.244 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.129 -9.806 0.648 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.893 -9.562 -2.094 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.219 -9.911 -0.484 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.757 -10.653 -0.985 1.00 0.00 H new ATOM 113 N PRO A 9 -3.328 -6.611 3.170 1.00 0.00 N ATOM 114 CA PRO A 9 -2.239 -5.762 3.671 1.00 0.00 C ATOM 115 C PRO A 9 -0.968 -5.869 2.825 1.00 0.00 C ATOM 116 O PRO A 9 -0.692 -6.910 2.227 1.00 0.00 O ATOM 117 CB PRO A 9 -1.980 -6.295 5.085 1.00 0.00 C ATOM 118 CG PRO A 9 -3.227 -7.017 5.459 1.00 0.00 C ATOM 119 CD PRO A 9 -3.771 -7.585 4.181 1.00 0.00 C ATOM 0 HA PRO A 9 -2.512 -4.707 3.641 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.117 -6.961 5.104 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.771 -5.483 5.781 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.020 -7.807 6.181 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.945 -6.341 5.923 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.376 -8.581 3.982 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.857 -7.672 4.208 1.00 0.00 H new ATOM 127 N CYS A 10 -0.210 -4.776 2.787 1.00 0.00 N ATOM 128 CA CYS A 10 1.036 -4.704 2.027 1.00 0.00 C ATOM 129 C CYS A 10 1.978 -5.836 2.412 1.00 0.00 C ATOM 130 O CYS A 10 2.126 -6.153 3.593 1.00 0.00 O ATOM 131 CB CYS A 10 1.711 -3.360 2.293 1.00 0.00 C ATOM 132 SG CYS A 10 0.584 -1.939 2.128 1.00 0.00 S ATOM 0 H CYS A 10 -0.442 -3.915 3.282 1.00 0.00 H new ATOM 0 HA CYS A 10 0.803 -4.801 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.132 -3.366 3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.543 -3.236 1.600 1.00 0.00 H new ATOM 137 N THR A 11 2.608 -6.447 1.420 1.00 0.00 N ATOM 138 CA THR A 11 3.523 -7.540 1.679 1.00 0.00 C ATOM 139 C THR A 11 4.948 -7.179 1.261 1.00 0.00 C ATOM 140 O THR A 11 5.817 -6.971 2.108 1.00 0.00 O ATOM 141 CB THR A 11 3.071 -8.821 0.949 1.00 0.00 C ATOM 142 OG1 THR A 11 1.707 -9.112 1.282 1.00 0.00 O ATOM 143 CG2 THR A 11 3.949 -10.006 1.329 1.00 0.00 C ATOM 0 H THR A 11 2.501 -6.204 0.435 1.00 0.00 H new ATOM 0 HA THR A 11 3.514 -7.726 2.753 1.00 0.00 H new ATOM 0 HB THR A 11 3.163 -8.652 -0.124 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.423 -9.925 0.815 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.608 -10.896 0.800 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.983 -9.795 1.056 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.885 -10.176 2.404 1.00 0.00 H new ATOM 151 N VAL A 12 5.185 -7.083 -0.041 1.00 0.00 N ATOM 152 CA VAL A 12 6.511 -6.744 -0.546 1.00 0.00 C ATOM 153 C VAL A 12 6.931 -5.364 -0.061 1.00 0.00 C ATOM 154 O VAL A 12 8.000 -5.182 0.532 1.00 0.00 O ATOM 155 CB VAL A 12 6.552 -6.747 -2.091 1.00 0.00 C ATOM 156 CG1 VAL A 12 7.981 -6.606 -2.593 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.904 -8.001 -2.653 1.00 0.00 C ATOM 0 H VAL A 12 4.481 -7.234 -0.764 1.00 0.00 H new ATOM 0 HA VAL A 12 7.196 -7.503 -0.168 1.00 0.00 H new ATOM 0 HB VAL A 12 5.980 -5.888 -2.443 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.986 -6.611 -3.683 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.402 -5.668 -2.232 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.580 -7.439 -2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.947 -7.976 -3.742 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.436 -8.880 -2.289 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.863 -8.048 -2.332 1.00 0.00 H new ATOM 167 N THR A 13 6.070 -4.398 -0.313 1.00 0.00 N ATOM 168 CA THR A 13 6.324 -3.026 0.072 1.00 0.00 C ATOM 169 C THR A 13 6.280 -2.846 1.583 1.00 0.00 C ATOM 170 O THR A 13 6.643 -1.786 2.097 1.00 0.00 O ATOM 171 CB THR A 13 5.332 -2.079 -0.615 1.00 0.00 C ATOM 172 OG1 THR A 13 4.012 -2.265 -0.095 1.00 0.00 O ATOM 173 CG2 THR A 13 5.333 -2.334 -2.117 1.00 0.00 C ATOM 0 H THR A 13 5.179 -4.542 -0.788 1.00 0.00 H new ATOM 0 HA THR A 13 7.332 -2.775 -0.258 1.00 0.00 H new ATOM 0 HB THR A 13 5.641 -1.052 -0.419 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.597 -3.041 -0.526 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.627 -1.659 -2.601 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.333 -2.160 -2.515 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.040 -3.366 -2.311 1.00 0.00 H new ATOM 181 N ALA A 14 5.881 -3.893 2.299 1.00 0.00 N ATOM 182 CA ALA A 14 5.850 -3.834 3.748 1.00 0.00 C ATOM 183 C ALA A 14 7.281 -3.769 4.249 1.00 0.00 C ATOM 184 O ALA A 14 7.580 -3.100 5.234 1.00 0.00 O ATOM 185 CB ALA A 14 5.119 -5.026 4.342 1.00 0.00 C ATOM 0 H ALA A 14 5.578 -4.782 1.900 1.00 0.00 H new ATOM 0 HA ALA A 14 5.302 -2.946 4.063 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.117 -4.947 5.429 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.092 -5.042 3.977 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.623 -5.946 4.047 1.00 0.00 H new ATOM 191 N LEU A 15 8.170 -4.447 3.521 1.00 0.00 N ATOM 192 CA LEU A 15 9.589 -4.447 3.852 1.00 0.00 C ATOM 193 C LEU A 15 10.168 -3.061 3.611 1.00 0.00 C ATOM 194 O LEU A 15 11.147 -2.660 4.235 1.00 0.00 O ATOM 195 CB LEU A 15 10.357 -5.490 3.026 1.00 0.00 C ATOM 196 CG LEU A 15 10.222 -6.946 3.494 1.00 0.00 C ATOM 197 CD1 LEU A 15 8.816 -7.476 3.258 1.00 0.00 C ATOM 198 CD2 LEU A 15 11.244 -7.822 2.786 1.00 0.00 C ATOM 0 H LEU A 15 7.929 -5.002 2.700 1.00 0.00 H new ATOM 0 HA LEU A 15 9.695 -4.712 4.904 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.018 -5.428 1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.414 -5.223 3.031 1.00 0.00 H new ATOM 0 HG LEU A 15 10.413 -6.974 4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.754 -8.509 3.600 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.100 -6.867 3.811 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.584 -7.432 2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.138 -8.852 3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.079 -7.777 1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.249 -7.466 3.014 1.00 0.00 H new ATOM 210 N LEU A 16 9.532 -2.333 2.704 1.00 0.00 N ATOM 211 CA LEU A 16 9.950 -0.976 2.369 1.00 0.00 C ATOM 212 C LEU A 16 9.424 0.004 3.410 1.00 0.00 C ATOM 213 O LEU A 16 9.937 1.112 3.556 1.00 0.00 O ATOM 214 CB LEU A 16 9.445 -0.578 0.980 1.00 0.00 C ATOM 215 CG LEU A 16 9.820 -1.539 -0.152 1.00 0.00 C ATOM 216 CD1 LEU A 16 9.219 -1.071 -1.468 1.00 0.00 C ATOM 217 CD2 LEU A 16 11.332 -1.661 -0.272 1.00 0.00 C ATOM 0 H LEU A 16 8.719 -2.661 2.183 1.00 0.00 H new ATOM 0 HA LEU A 16 11.040 -0.946 2.363 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.359 -0.492 1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.835 0.411 0.739 1.00 0.00 H new ATOM 0 HG LEU A 16 9.413 -2.522 0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.495 -1.765 -2.262 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.133 -1.035 -1.380 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.597 -0.077 -1.708 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.578 -2.348 -1.082 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.760 -0.681 -0.484 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.742 -2.041 0.664 1.00 0.00 H new ATOM 229 N GLY A 17 8.392 -0.423 4.127 1.00 0.00 N ATOM 230 CA GLY A 17 7.793 0.406 5.150 1.00 0.00 C ATOM 231 C GLY A 17 6.523 1.086 4.677 1.00 0.00 C ATOM 232 O GLY A 17 6.024 2.001 5.329 1.00 0.00 O ATOM 0 H GLY A 17 7.957 -1.339 4.015 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.570 -0.206 6.024 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.511 1.163 5.466 1.00 0.00 H new ATOM 236 N CYS A 18 5.987 0.632 3.551 1.00 0.00 N ATOM 237 CA CYS A 18 4.760 1.205 3.018 1.00 0.00 C ATOM 238 C CYS A 18 3.547 0.770 3.829 1.00 0.00 C ATOM 239 O CYS A 18 3.341 -0.417 4.086 1.00 0.00 O ATOM 240 CB CYS A 18 4.582 0.862 1.538 1.00 0.00 C ATOM 241 SG CYS A 18 5.286 2.107 0.399 1.00 0.00 S ATOM 0 H CYS A 18 6.380 -0.126 2.993 1.00 0.00 H new ATOM 0 HA CYS A 18 4.844 2.289 3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.049 -0.103 1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.519 0.750 1.326 1.00 0.00 H new ATOM 246 N SER A 19 2.760 1.751 4.245 1.00 0.00 N ATOM 247 CA SER A 19 1.574 1.510 5.048 1.00 0.00 C ATOM 248 C SER A 19 0.307 1.481 4.195 1.00 0.00 C ATOM 249 O SER A 19 0.274 2.030 3.092 1.00 0.00 O ATOM 250 CB SER A 19 1.460 2.594 6.121 1.00 0.00 C ATOM 251 OG SER A 19 1.555 3.886 5.545 1.00 0.00 O ATOM 0 H SER A 19 2.927 2.735 4.035 1.00 0.00 H new ATOM 0 HA SER A 19 1.674 0.531 5.517 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.510 2.494 6.646 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.249 2.463 6.862 1.00 0.00 H new ATOM 0 HG SER A 19 0.656 4.229 5.361 1.00 0.00 H new ATOM 257 N CYS A 20 -0.732 0.840 4.726 1.00 0.00 N ATOM 258 CA CYS A 20 -2.024 0.730 4.051 1.00 0.00 C ATOM 259 C CYS A 20 -2.798 2.048 4.155 1.00 0.00 C ATOM 260 O CYS A 20 -3.829 2.129 4.826 1.00 0.00 O ATOM 261 CB CYS A 20 -2.832 -0.415 4.674 1.00 0.00 C ATOM 262 SG CYS A 20 -4.457 -0.718 3.901 1.00 0.00 S ATOM 0 H CYS A 20 -0.702 0.382 5.637 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.857 0.517 2.995 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.242 -1.330 4.616 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.984 -0.200 5.732 1.00 0.00 H new ATOM 267 N SER A 21 -2.292 3.078 3.499 1.00 0.00 N ATOM 268 CA SER A 21 -2.925 4.383 3.527 1.00 0.00 C ATOM 269 C SER A 21 -3.842 4.565 2.325 1.00 0.00 C ATOM 270 O SER A 21 -3.408 4.443 1.189 1.00 0.00 O ATOM 271 CB SER A 21 -1.856 5.476 3.558 1.00 0.00 C ATOM 272 OG SER A 21 -1.031 5.345 4.706 1.00 0.00 O ATOM 0 H SER A 21 -1.441 3.034 2.939 1.00 0.00 H new ATOM 0 HA SER A 21 -3.534 4.458 4.428 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.245 5.418 2.657 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.332 6.456 3.557 1.00 0.00 H new ATOM 0 HG SER A 21 -0.354 6.053 4.704 1.00 0.00 H new ATOM 278 N ASN A 22 -5.114 4.850 2.589 1.00 0.00 N ATOM 279 CA ASN A 22 -6.105 5.049 1.526 1.00 0.00 C ATOM 280 C ASN A 22 -6.197 3.827 0.613 1.00 0.00 C ATOM 281 O ASN A 22 -6.395 3.956 -0.593 1.00 0.00 O ATOM 282 CB ASN A 22 -5.780 6.297 0.695 1.00 0.00 C ATOM 283 CG ASN A 22 -6.091 7.603 1.413 1.00 0.00 C ATOM 284 OD1 ASN A 22 -6.732 7.522 2.572 1.00 0.00 O flip ATOM 285 ND2 ASN A 22 -5.769 8.681 0.923 1.00 0.00 N flip ATOM 0 H ASN A 22 -5.488 4.949 3.533 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.071 5.191 2.010 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.723 6.281 0.428 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.345 6.261 -0.237 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.277 8.709 0.030 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.994 9.549 1.409 1.00 0.00 H new ATOM 292 N ARG A 23 -6.057 2.645 1.215 1.00 0.00 N ATOM 293 CA ARG A 23 -6.125 1.366 0.493 1.00 0.00 C ATOM 294 C ARG A 23 -4.944 1.168 -0.460 1.00 0.00 C ATOM 295 O ARG A 23 -4.989 0.306 -1.341 1.00 0.00 O ATOM 296 CB ARG A 23 -7.443 1.251 -0.287 1.00 0.00 C ATOM 297 CG ARG A 23 -8.606 0.610 0.472 1.00 0.00 C ATOM 298 CD ARG A 23 -8.533 0.818 1.981 1.00 0.00 C ATOM 299 NE ARG A 23 -7.672 -0.173 2.641 1.00 0.00 N ATOM 300 CZ ARG A 23 -7.915 -1.490 2.664 1.00 0.00 C ATOM 301 NH1 ARG A 23 -9.022 -1.984 2.117 1.00 0.00 N ATOM 302 NH2 ARG A 23 -7.052 -2.309 3.250 1.00 0.00 N ATOM 0 H ARG A 23 -5.893 2.543 2.217 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.078 0.581 1.247 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.745 2.249 -0.604 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.260 0.672 -1.192 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.544 1.023 0.101 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.623 -0.459 0.261 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.156 1.819 2.189 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.537 0.761 2.402 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.833 0.165 3.113 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.695 -1.358 1.675 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.198 -2.988 2.140 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.207 -1.935 3.681 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.234 -3.312 3.269 1.00 0.00 H new ATOM 316 N VAL A 24 -3.877 1.928 -0.268 1.00 0.00 N ATOM 317 CA VAL A 24 -2.701 1.793 -1.107 1.00 0.00 C ATOM 318 C VAL A 24 -1.442 1.938 -0.262 1.00 0.00 C ATOM 319 O VAL A 24 -1.394 2.727 0.680 1.00 0.00 O ATOM 320 CB VAL A 24 -2.707 2.807 -2.279 1.00 0.00 C ATOM 321 CG1 VAL A 24 -2.703 4.243 -1.778 1.00 0.00 C ATOM 322 CG2 VAL A 24 -1.536 2.558 -3.221 1.00 0.00 C ATOM 0 H VAL A 24 -3.803 2.641 0.458 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.715 0.798 -1.552 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.632 2.656 -2.836 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.707 4.925 -2.628 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.589 4.418 -1.168 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.810 4.417 -1.178 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.563 3.283 -4.035 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.600 2.663 -2.673 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.606 1.550 -3.630 1.00 0.00 H new ATOM 332 N CYS A 25 -0.442 1.138 -0.571 1.00 0.00 N ATOM 333 CA CYS A 25 0.797 1.150 0.177 1.00 0.00 C ATOM 334 C CYS A 25 1.637 2.380 -0.162 1.00 0.00 C ATOM 335 O CYS A 25 2.116 2.533 -1.288 1.00 0.00 O ATOM 336 CB CYS A 25 1.552 -0.143 -0.112 1.00 0.00 C ATOM 337 SG CYS A 25 0.524 -1.628 0.127 1.00 0.00 S ATOM 0 H CYS A 25 -0.464 0.468 -1.340 1.00 0.00 H new ATOM 0 HA CYS A 25 0.580 1.209 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.920 -0.122 -1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.425 -0.202 0.538 1.00 0.00 H new ATOM 342 N TYR A 26 1.803 3.259 0.823 1.00 0.00 N ATOM 343 CA TYR A 26 2.575 4.488 0.651 1.00 0.00 C ATOM 344 C TYR A 26 3.562 4.679 1.792 1.00 0.00 C ATOM 345 O TYR A 26 3.299 4.289 2.931 1.00 0.00 O ATOM 346 CB TYR A 26 1.659 5.713 0.588 1.00 0.00 C ATOM 347 CG TYR A 26 1.267 6.143 -0.810 1.00 0.00 C ATOM 348 CD1 TYR A 26 0.722 5.246 -1.716 1.00 0.00 C ATOM 349 CD2 TYR A 26 1.444 7.460 -1.217 1.00 0.00 C ATOM 350 CE1 TYR A 26 0.363 5.647 -2.989 1.00 0.00 C ATOM 351 CE2 TYR A 26 1.088 7.868 -2.488 1.00 0.00 C ATOM 352 CZ TYR A 26 0.547 6.958 -3.370 1.00 0.00 C ATOM 353 OH TYR A 26 0.190 7.359 -4.636 1.00 0.00 O ATOM 0 H TYR A 26 1.410 3.142 1.757 1.00 0.00 H new ATOM 0 HA TYR A 26 3.118 4.391 -0.289 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.753 5.501 1.155 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.157 6.547 1.083 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.576 4.217 -1.422 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.867 8.176 -0.528 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.060 4.935 -3.682 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.233 8.895 -2.789 1.00 0.00 H new ATOM 0 HH TYR A 26 0.384 8.314 -4.744 1.00 0.00 H new ATOM 363 N ASN A 27 4.691 5.287 1.467 1.00 0.00 N ATOM 364 CA ASN A 27 5.748 5.561 2.440 1.00 0.00 C ATOM 365 C ASN A 27 6.650 6.647 1.884 1.00 0.00 C ATOM 366 O ASN A 27 7.783 6.395 1.477 1.00 0.00 O ATOM 367 CB ASN A 27 6.544 4.289 2.743 1.00 0.00 C ATOM 368 CG ASN A 27 7.655 4.497 3.748 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.493 5.204 4.743 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.782 3.849 3.510 1.00 0.00 N ATOM 0 H ASN A 27 4.905 5.607 0.522 1.00 0.00 H new ATOM 0 HA ASN A 27 5.308 5.901 3.377 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.863 3.525 3.119 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.971 3.907 1.815 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.561 3.924 4.164 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.873 3.274 2.672 1.00 0.00 H new ATOM 377 N GLY A 28 6.099 7.852 1.792 1.00 0.00 N ATOM 378 CA GLY A 28 6.825 8.963 1.205 1.00 0.00 C ATOM 379 C GLY A 28 6.716 8.890 -0.301 1.00 0.00 C ATOM 380 O GLY A 28 6.370 9.862 -0.969 1.00 0.00 O ATOM 0 H GLY A 28 5.159 8.080 2.115 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.419 9.908 1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.872 8.929 1.508 1.00 0.00 H new ATOM 384 N ILE A 29 6.963 7.697 -0.808 1.00 0.00 N ATOM 385 CA ILE A 29 6.861 7.399 -2.217 1.00 0.00 C ATOM 386 C ILE A 29 5.782 6.337 -2.406 1.00 0.00 C ATOM 387 O ILE A 29 5.498 5.563 -1.479 1.00 0.00 O ATOM 388 CB ILE A 29 8.200 6.894 -2.801 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.701 5.672 -2.020 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.238 8.008 -2.787 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.957 5.052 -2.596 1.00 0.00 C ATOM 0 H ILE A 29 7.244 6.898 -0.240 1.00 0.00 H new ATOM 0 HA ILE A 29 6.603 8.315 -2.749 1.00 0.00 H new ATOM 0 HB ILE A 29 8.036 6.592 -3.835 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.892 5.965 -0.988 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.913 4.919 -1.997 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.175 7.637 -3.201 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.882 8.845 -3.388 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.401 8.341 -1.762 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.250 4.194 -1.991 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.766 4.726 -3.619 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.760 5.789 -2.594 1.00 0.00 H new ATOM 403 N PRO A 30 5.146 6.297 -3.582 1.00 0.00 N ATOM 404 CA PRO A 30 4.090 5.331 -3.875 1.00 0.00 C ATOM 405 C PRO A 30 4.650 3.937 -4.136 1.00 0.00 C ATOM 406 O PRO A 30 5.511 3.756 -4.999 1.00 0.00 O ATOM 407 CB PRO A 30 3.428 5.881 -5.150 1.00 0.00 C ATOM 408 CG PRO A 30 4.044 7.222 -5.389 1.00 0.00 C ATOM 409 CD PRO A 30 5.386 7.190 -4.718 1.00 0.00 C ATOM 0 HA PRO A 30 3.400 5.222 -3.039 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.600 5.216 -5.997 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.348 5.964 -5.024 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.147 7.419 -6.456 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.421 8.016 -4.977 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.162 6.806 -5.380 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.703 8.182 -4.396 1.00 0.00 H new