USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 8:sc= 0.0737 USER MOD Single : A 15 LYS NZ :NH3+ 169:sc= 2.61 (180deg=2.34) USER MOD Single : A 19 GLN : amide:sc= 0.247 K(o=0.25,f=-5.1!) USER MOD Single : A 22 LYS NZ :NH3+ 144:sc= 1.31 (180deg=-0.0381) USER MOD Single : A 23 ASN : amide:sc= 0.445 K(o=0.44,f=-6.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -145:sc= 0 (180deg=-0.0805) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -2.497 -5.662 5.407 1.00 0.00 N ATOM 24 CA ALA A 3 -3.505 -5.211 4.449 1.00 0.00 C ATOM 25 C ALA A 3 -4.193 -3.936 4.942 1.00 0.00 C ATOM 26 O ALA A 3 -4.872 -3.930 5.977 1.00 0.00 O ATOM 27 CB ALA A 3 -4.508 -6.293 4.101 1.00 0.00 C ATOM 0 HA ALA A 3 -2.982 -4.976 3.522 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.232 -5.902 3.386 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.988 -7.144 3.661 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -5.027 -6.613 5.005 1.00 0.00 H new ATOM 33 N ILE A 4 -4.010 -2.876 4.165 1.00 0.00 N ATOM 34 CA ILE A 4 -4.465 -1.510 4.426 1.00 0.00 C ATOM 35 C ILE A 4 -5.703 -1.119 3.604 1.00 0.00 C ATOM 36 O ILE A 4 -6.037 -1.748 2.599 1.00 0.00 O ATOM 37 CB ILE A 4 -3.296 -0.556 4.109 1.00 0.00 C ATOM 38 CG1 ILE A 4 -2.833 -0.724 2.644 1.00 0.00 C ATOM 39 CG2 ILE A 4 -2.140 -0.828 5.083 1.00 0.00 C ATOM 40 CD1 ILE A 4 -2.049 0.464 2.110 1.00 0.00 C ATOM 0 H ILE A 4 -3.509 -2.948 3.280 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.765 -1.441 5.472 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.631 0.474 4.232 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.216 -1.619 2.568 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.707 -0.885 2.012 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.312 -0.155 4.862 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.479 -0.662 6.106 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.808 -1.860 4.974 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.758 0.273 1.077 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.670 1.359 2.153 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.156 0.613 2.717 1.00 0.00 H new ATOM 52 N SER A 5 -6.308 0.010 3.963 1.00 0.00 N ATOM 53 CA SER A 5 -7.350 0.656 3.162 1.00 0.00 C ATOM 54 C SER A 5 -6.726 1.386 1.966 1.00 0.00 C ATOM 55 O SER A 5 -6.138 2.460 2.120 1.00 0.00 O ATOM 56 CB SER A 5 -8.146 1.646 4.018 1.00 0.00 C ATOM 57 OG SER A 5 -8.760 1.005 5.120 1.00 0.00 O ATOM 0 H SER A 5 -6.089 0.509 4.825 1.00 0.00 H new ATOM 0 HA SER A 5 -8.027 -0.114 2.793 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.483 2.433 4.377 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.908 2.127 3.405 1.00 0.00 H new ATOM 0 HG SER A 5 -9.258 1.665 5.646 1.00 0.00 H new ATOM 63 N CYS A 6 -6.866 0.848 0.755 1.00 0.00 N ATOM 64 CA CYS A 6 -6.397 1.489 -0.488 1.00 0.00 C ATOM 65 C CYS A 6 -6.991 2.906 -0.643 1.00 0.00 C ATOM 66 O CYS A 6 -6.268 3.879 -0.856 1.00 0.00 O ATOM 67 CB CYS A 6 -6.792 0.586 -1.663 1.00 0.00 C ATOM 68 SG CYS A 6 -6.235 1.092 -3.309 1.00 0.00 S ATOM 0 H CYS A 6 -7.313 -0.056 0.600 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.314 1.608 -0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.406 -0.414 -1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.879 0.510 -1.681 1.00 0.00 H new ATOM 73 N VAL A 7 -8.292 3.028 -0.361 1.00 0.00 N ATOM 74 CA VAL A 7 -9.103 4.263 -0.361 1.00 0.00 C ATOM 75 C VAL A 7 -8.624 5.418 0.525 1.00 0.00 C ATOM 76 O VAL A 7 -9.040 6.556 0.294 1.00 0.00 O ATOM 77 CB VAL A 7 -10.531 3.936 0.117 1.00 0.00 C ATOM 78 CG1 VAL A 7 -11.285 3.141 -0.949 1.00 0.00 C ATOM 79 CG2 VAL A 7 -10.601 3.141 1.430 1.00 0.00 C ATOM 0 H VAL A 7 -8.851 2.213 -0.108 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.027 4.605 -1.393 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.988 4.909 0.297 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.291 2.919 -0.594 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.345 3.728 -1.866 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.757 2.209 -1.149 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.644 2.957 1.689 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.084 2.189 1.307 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.125 3.712 2.227 1.00 0.00 H new ATOM 89 N GLY A 8 -7.801 5.125 1.536 1.00 0.00 N ATOM 90 CA GLY A 8 -7.411 6.013 2.633 1.00 0.00 C ATOM 91 C GLY A 8 -7.132 7.467 2.270 1.00 0.00 C ATOM 92 O GLY A 8 -8.031 8.315 2.296 1.00 0.00 O ATOM 0 H GLY A 8 -7.364 4.207 1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.202 5.995 3.383 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.517 5.602 3.102 1.00 0.00 H new ATOM 96 N SER A 9 -5.874 7.742 1.926 1.00 0.00 N ATOM 97 CA SER A 9 -5.419 9.089 1.558 1.00 0.00 C ATOM 98 C SER A 9 -4.449 8.975 0.372 1.00 0.00 C ATOM 99 O SER A 9 -4.834 9.353 -0.735 1.00 0.00 O ATOM 100 CB SER A 9 -4.888 9.838 2.791 1.00 0.00 C ATOM 101 OG SER A 9 -5.955 10.278 3.619 1.00 0.00 O ATOM 0 H SER A 9 -5.137 7.037 1.894 1.00 0.00 H new ATOM 0 HA SER A 9 -6.243 9.712 1.211 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.227 9.185 3.361 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.293 10.694 2.472 1.00 0.00 H new ATOM 0 HG SER A 9 -6.798 9.896 3.297 1.00 0.00 H new ATOM 107 N PRO A 10 -3.245 8.386 0.527 1.00 0.00 N ATOM 108 CA PRO A 10 -2.402 7.969 -0.600 1.00 0.00 C ATOM 109 C PRO A 10 -2.930 6.636 -1.171 1.00 0.00 C ATOM 110 O PRO A 10 -3.881 6.066 -0.625 1.00 0.00 O ATOM 111 CB PRO A 10 -1.018 7.793 0.020 1.00 0.00 C ATOM 112 CG PRO A 10 -1.363 7.224 1.394 1.00 0.00 C ATOM 113 CD PRO A 10 -2.626 7.984 1.781 1.00 0.00 C ATOM 0 HA PRO A 10 -2.392 8.682 -1.425 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.394 7.113 -0.559 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.479 8.738 0.092 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.537 6.149 1.352 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.559 7.389 2.111 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -3.298 7.355 2.365 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.388 8.852 2.396 1.00 0.00 H new ATOM 121 N GLU A 11 -2.283 6.064 -2.191 1.00 0.00 N ATOM 122 CA GLU A 11 -2.652 4.735 -2.710 1.00 0.00 C ATOM 123 C GLU A 11 -2.210 3.593 -1.771 1.00 0.00 C ATOM 124 O GLU A 11 -3.011 3.135 -0.955 1.00 0.00 O ATOM 125 CB GLU A 11 -2.212 4.503 -4.172 1.00 0.00 C ATOM 126 CG GLU A 11 -2.456 5.690 -5.112 1.00 0.00 C ATOM 127 CD GLU A 11 -2.223 5.302 -6.576 1.00 0.00 C ATOM 128 OE1 GLU A 11 -1.068 4.987 -6.957 1.00 0.00 O ATOM 129 OE2 GLU A 11 -3.184 5.318 -7.377 1.00 0.00 O ATOM 0 H GLU A 11 -1.499 6.498 -2.677 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.742 4.720 -2.729 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.149 4.261 -4.183 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.741 3.633 -4.562 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.477 6.050 -4.988 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.793 6.512 -4.842 1.00 0.00 H new ATOM 136 N CYS A 12 -0.950 3.135 -1.818 1.00 0.00 N ATOM 137 CA CYS A 12 -0.544 1.902 -1.128 1.00 0.00 C ATOM 138 C CYS A 12 0.852 1.905 -0.463 1.00 0.00 C ATOM 139 O CYS A 12 0.895 1.906 0.773 1.00 0.00 O ATOM 140 CB CYS A 12 -0.751 0.699 -2.054 1.00 0.00 C ATOM 141 SG CYS A 12 -2.455 0.424 -2.583 1.00 0.00 S ATOM 0 H CYS A 12 -0.196 3.599 -2.325 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.204 1.827 -0.264 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.129 0.830 -2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.396 -0.197 -1.545 1.00 0.00 H new ATOM 146 N PRO A 13 1.992 1.923 -1.189 1.00 0.00 N ATOM 147 CA PRO A 13 3.312 1.768 -0.579 1.00 0.00 C ATOM 148 C PRO A 13 3.661 2.751 0.563 1.00 0.00 C ATOM 149 O PRO A 13 4.269 2.279 1.530 1.00 0.00 O ATOM 150 CB PRO A 13 4.332 1.785 -1.726 1.00 0.00 C ATOM 151 CG PRO A 13 3.583 2.373 -2.921 1.00 0.00 C ATOM 152 CD PRO A 13 2.121 2.040 -2.632 1.00 0.00 C ATOM 0 HA PRO A 13 3.328 0.820 -0.042 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.202 2.390 -1.470 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.695 0.781 -1.945 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.740 3.449 -3.002 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.916 1.930 -3.860 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.464 2.820 -3.016 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.833 1.110 -3.122 1.00 0.00 H new ATOM 160 N PRO A 14 3.245 4.040 0.572 1.00 0.00 N ATOM 161 CA PRO A 14 3.523 4.955 1.684 1.00 0.00 C ATOM 162 C PRO A 14 2.580 4.771 2.886 1.00 0.00 C ATOM 163 O PRO A 14 2.784 5.410 3.919 1.00 0.00 O ATOM 164 CB PRO A 14 3.379 6.351 1.081 1.00 0.00 C ATOM 165 CG PRO A 14 2.259 6.160 0.071 1.00 0.00 C ATOM 166 CD PRO A 14 2.561 4.775 -0.489 1.00 0.00 C ATOM 0 HA PRO A 14 4.515 4.766 2.095 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.122 7.094 1.836 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.301 6.685 0.606 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.276 6.204 0.540 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.276 6.925 -0.705 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.643 4.267 -0.784 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.187 4.844 -1.379 1.00 0.00 H new ATOM 174 N LYS A 15 1.539 3.932 2.763 1.00 0.00 N ATOM 175 CA LYS A 15 0.566 3.584 3.821 1.00 0.00 C ATOM 176 C LYS A 15 0.834 2.199 4.417 1.00 0.00 C ATOM 177 O LYS A 15 0.556 1.976 5.590 1.00 0.00 O ATOM 178 CB LYS A 15 -0.850 3.727 3.237 1.00 0.00 C ATOM 179 CG LYS A 15 -1.972 3.628 4.289 1.00 0.00 C ATOM 180 CD LYS A 15 -3.406 3.631 3.727 1.00 0.00 C ATOM 181 CE LYS A 15 -3.681 4.687 2.647 1.00 0.00 C ATOM 182 NZ LYS A 15 -4.034 4.105 1.329 1.00 0.00 N ATOM 0 H LYS A 15 1.340 3.454 1.884 1.00 0.00 H new ATOM 0 HA LYS A 15 0.670 4.270 4.662 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.927 4.687 2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.002 2.953 2.484 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.827 2.714 4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.870 4.462 4.984 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.619 2.646 3.312 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.102 3.787 4.551 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.493 5.333 2.980 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.799 5.317 2.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.386 4.856 0.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.191 3.667 0.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.773 3.384 1.455 1.00 0.00 H new ATOM 196 N CYS A 16 1.436 1.290 3.646 1.00 0.00 N ATOM 197 CA CYS A 16 1.880 -0.026 4.119 1.00 0.00 C ATOM 198 C CYS A 16 2.914 0.053 5.267 1.00 0.00 C ATOM 199 O CYS A 16 2.929 -0.833 6.122 1.00 0.00 O ATOM 200 CB CYS A 16 2.466 -0.787 2.924 1.00 0.00 C ATOM 201 SG CYS A 16 1.297 -1.408 1.684 1.00 0.00 S ATOM 0 H CYS A 16 1.633 1.450 2.658 1.00 0.00 H new ATOM 0 HA CYS A 16 1.017 -0.547 4.534 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.176 -0.131 2.421 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.033 -1.635 3.308 1.00 0.00 H new ATOM 206 N ARG A 17 3.760 1.098 5.296 1.00 0.00 N ATOM 207 CA ARG A 17 4.723 1.415 6.370 1.00 0.00 C ATOM 208 C ARG A 17 5.032 2.920 6.448 1.00 0.00 C ATOM 209 O ARG A 17 4.613 3.680 5.572 1.00 0.00 O ATOM 210 CB ARG A 17 6.007 0.591 6.171 1.00 0.00 C ATOM 211 CG ARG A 17 6.815 1.011 4.929 1.00 0.00 C ATOM 212 CD ARG A 17 7.976 0.052 4.669 1.00 0.00 C ATOM 213 NE ARG A 17 8.958 0.074 5.755 1.00 0.00 N ATOM 214 CZ ARG A 17 10.238 -0.222 5.698 1.00 0.00 C ATOM 215 NH1 ARG A 17 10.850 -0.532 4.595 1.00 0.00 N ATOM 216 NH2 ARG A 17 10.919 -0.199 6.796 1.00 0.00 N ATOM 0 H ARG A 17 3.794 1.778 4.536 1.00 0.00 H new ATOM 0 HA ARG A 17 4.269 1.145 7.324 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.636 0.692 7.056 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.744 -0.463 6.085 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.160 1.036 4.058 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.200 2.021 5.068 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.590 -0.960 4.549 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.465 0.320 3.732 1.00 0.00 H new ATOM 0 HE ARG A 17 8.605 0.354 6.670 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.335 -0.554 3.715 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.846 -0.753 4.609 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.462 0.044 7.675 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.914 -0.424 6.784 1.00 0.00 H new ATOM 230 N ALA A 18 5.820 3.335 7.437 1.00 0.00 N ATOM 231 CA ALA A 18 6.174 4.734 7.702 1.00 0.00 C ATOM 232 C ALA A 18 7.008 5.408 6.585 1.00 0.00 C ATOM 233 O ALA A 18 6.731 6.542 6.197 1.00 0.00 O ATOM 234 CB ALA A 18 6.913 4.751 9.046 1.00 0.00 C ATOM 0 H ALA A 18 6.246 2.688 8.100 1.00 0.00 H new ATOM 0 HA ALA A 18 5.261 5.328 7.732 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.200 5.774 9.291 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.259 4.361 9.826 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.806 4.130 8.978 1.00 0.00 H new ATOM 240 N GLN A 19 7.986 4.689 6.027 1.00 0.00 N ATOM 241 CA GLN A 19 9.036 5.180 5.113 1.00 0.00 C ATOM 242 C GLN A 19 8.954 4.644 3.663 1.00 0.00 C ATOM 243 O GLN A 19 9.884 4.812 2.869 1.00 0.00 O ATOM 244 CB GLN A 19 10.409 4.948 5.754 1.00 0.00 C ATOM 245 CG GLN A 19 10.726 3.468 5.991 1.00 0.00 C ATOM 246 CD GLN A 19 10.137 2.933 7.293 1.00 0.00 C ATOM 247 OE1 GLN A 19 9.011 2.454 7.326 1.00 0.00 O ATOM 248 NE2 GLN A 19 10.834 3.025 8.399 1.00 0.00 N ATOM 0 H GLN A 19 8.076 3.689 6.208 1.00 0.00 H new ATOM 0 HA GLN A 19 8.867 6.249 4.983 1.00 0.00 H new ATOM 0 HB2 GLN A 19 11.179 5.379 5.114 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.452 5.478 6.705 1.00 0.00 H new ATOM 0 HG2 GLN A 19 10.341 2.882 5.157 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.807 3.331 6.005 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.773 3.423 8.379 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.438 2.698 9.280 1.00 0.00 H new ATOM 257 N GLY A 20 7.839 3.987 3.339 1.00 0.00 N ATOM 258 CA GLY A 20 7.458 3.513 2.001 1.00 0.00 C ATOM 259 C GLY A 20 7.915 2.090 1.650 1.00 0.00 C ATOM 260 O GLY A 20 9.098 1.762 1.724 1.00 0.00 O ATOM 0 H GLY A 20 7.136 3.757 4.041 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.373 3.559 1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.867 4.200 1.261 1.00 0.00 H new ATOM 264 N CYS A 21 6.970 1.231 1.250 1.00 0.00 N ATOM 265 CA CYS A 21 7.244 -0.125 0.750 1.00 0.00 C ATOM 266 C CYS A 21 7.763 -0.142 -0.702 1.00 0.00 C ATOM 267 O CYS A 21 7.659 0.845 -1.436 1.00 0.00 O ATOM 268 CB CYS A 21 5.995 -1.007 0.887 1.00 0.00 C ATOM 269 SG CYS A 21 5.645 -1.664 2.539 1.00 0.00 S ATOM 0 H CYS A 21 5.976 1.461 1.264 1.00 0.00 H new ATOM 0 HA CYS A 21 8.045 -0.531 1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.131 -0.428 0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.094 -1.847 0.200 1.00 0.00 H new ATOM 274 N LYS A 22 8.284 -1.303 -1.123 1.00 0.00 N ATOM 275 CA LYS A 22 8.909 -1.542 -2.436 1.00 0.00 C ATOM 276 C LYS A 22 7.920 -1.462 -3.610 1.00 0.00 C ATOM 277 O LYS A 22 8.156 -0.715 -4.554 1.00 0.00 O ATOM 278 CB LYS A 22 9.629 -2.901 -2.374 1.00 0.00 C ATOM 279 CG LYS A 22 10.848 -2.878 -1.430 1.00 0.00 C ATOM 280 CD LYS A 22 10.833 -4.097 -0.504 1.00 0.00 C ATOM 281 CE LYS A 22 12.072 -4.159 0.392 1.00 0.00 C ATOM 282 NZ LYS A 22 11.898 -5.188 1.442 1.00 0.00 N ATOM 0 H LYS A 22 8.283 -2.137 -0.536 1.00 0.00 H new ATOM 0 HA LYS A 22 9.624 -0.744 -2.636 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.928 -3.666 -2.039 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.954 -3.183 -3.376 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.768 -2.870 -2.015 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.839 -1.963 -0.837 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.938 -4.067 0.118 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.775 -5.006 -1.103 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.952 -4.388 -0.209 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.245 -3.186 0.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.809 -5.654 1.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.557 -4.738 2.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.205 -5.895 1.123 1.00 0.00 H new ATOM 296 N ASN A 23 6.809 -2.196 -3.545 1.00 0.00 N ATOM 297 CA ASN A 23 5.655 -2.088 -4.455 1.00 0.00 C ATOM 298 C ASN A 23 4.336 -2.397 -3.707 1.00 0.00 C ATOM 299 O ASN A 23 4.367 -2.849 -2.560 1.00 0.00 O ATOM 300 CB ASN A 23 5.851 -3.042 -5.655 1.00 0.00 C ATOM 301 CG ASN A 23 5.240 -2.537 -6.950 1.00 0.00 C ATOM 302 OD1 ASN A 23 4.123 -2.045 -6.990 1.00 0.00 O ATOM 303 ND2 ASN A 23 5.932 -2.668 -8.054 1.00 0.00 N ATOM 0 H ASN A 23 6.677 -2.912 -2.831 1.00 0.00 H new ATOM 0 HA ASN A 23 5.589 -1.066 -4.828 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.918 -3.204 -5.807 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.413 -4.010 -5.412 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.538 -2.360 -8.943 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.865 -3.078 -8.025 1.00 0.00 H new ATOM 310 N GLY A 24 3.184 -2.209 -4.349 1.00 0.00 N ATOM 311 CA GLY A 24 1.870 -2.575 -3.810 1.00 0.00 C ATOM 312 C GLY A 24 0.806 -2.806 -4.886 1.00 0.00 C ATOM 313 O GLY A 24 0.983 -2.377 -6.026 1.00 0.00 O ATOM 0 H GLY A 24 3.134 -1.790 -5.277 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.972 -3.481 -3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.530 -1.786 -3.139 1.00 0.00 H new ATOM 317 N LYS A 25 -0.292 -3.485 -4.529 1.00 0.00 N ATOM 318 CA LYS A 25 -1.413 -3.797 -5.436 1.00 0.00 C ATOM 319 C LYS A 25 -2.775 -3.725 -4.736 1.00 0.00 C ATOM 320 O LYS A 25 -2.950 -4.318 -3.670 1.00 0.00 O ATOM 321 CB LYS A 25 -1.178 -5.193 -6.047 1.00 0.00 C ATOM 322 CG LYS A 25 -2.083 -5.513 -7.247 1.00 0.00 C ATOM 323 CD LYS A 25 -1.688 -4.680 -8.473 1.00 0.00 C ATOM 324 CE LYS A 25 -2.613 -4.936 -9.667 1.00 0.00 C ATOM 325 NZ LYS A 25 -2.118 -4.209 -10.854 1.00 0.00 N ATOM 0 H LYS A 25 -0.432 -3.841 -3.584 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.441 -3.043 -6.223 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.137 -5.270 -6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.336 -5.947 -5.276 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.013 -6.574 -7.486 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.122 -5.313 -6.987 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.715 -3.621 -8.215 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.661 -4.914 -8.754 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.661 -6.004 -9.878 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.626 -4.613 -9.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.751 -4.388 -11.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.095 -3.189 -10.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.159 -4.538 -11.087 1.00 0.00 H new ATOM 339 N CYS A 26 -3.716 -2.999 -5.344 1.00 0.00 N ATOM 340 CA CYS A 26 -5.026 -2.658 -4.773 1.00 0.00 C ATOM 341 C CYS A 26 -6.160 -3.602 -5.229 1.00 0.00 C ATOM 342 O CYS A 26 -6.335 -3.887 -6.419 1.00 0.00 O ATOM 343 CB CYS A 26 -5.313 -1.188 -5.121 1.00 0.00 C ATOM 344 SG CYS A 26 -6.850 -0.455 -4.494 1.00 0.00 S ATOM 0 H CYS A 26 -3.584 -2.618 -6.281 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.991 -2.792 -3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.481 -0.588 -4.752 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.316 -1.095 -6.207 1.00 0.00 H new ATOM 349 N MET A 27 -6.947 -4.077 -4.263 1.00 0.00 N ATOM 350 CA MET A 27 -8.112 -4.960 -4.421 1.00 0.00 C ATOM 351 C MET A 27 -9.393 -4.123 -4.621 1.00 0.00 C ATOM 352 O MET A 27 -9.318 -3.027 -5.178 1.00 0.00 O ATOM 353 CB MET A 27 -8.182 -5.930 -3.218 1.00 0.00 C ATOM 354 CG MET A 27 -6.989 -6.890 -3.134 1.00 0.00 C ATOM 355 SD MET A 27 -5.473 -6.213 -2.397 1.00 0.00 S ATOM 356 CE MET A 27 -4.303 -7.494 -2.921 1.00 0.00 C ATOM 0 H MET A 27 -6.780 -3.842 -3.285 1.00 0.00 H new ATOM 0 HA MET A 27 -8.014 -5.572 -5.317 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.237 -5.350 -2.297 1.00 0.00 H new ATOM 0 HB3 MET A 27 -9.102 -6.511 -3.284 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.291 -7.764 -2.557 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.756 -7.238 -4.140 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.551 -7.639 -2.146 1.00 0.00 H new ATOM 0 HE2 MET A 27 -4.838 -8.429 -3.087 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.816 -7.186 -3.846 1.00 0.00 H new ATOM 366 N ASN A 28 -10.575 -4.579 -4.180 1.00 0.00 N ATOM 367 CA ASN A 28 -11.818 -3.796 -4.288 1.00 0.00 C ATOM 368 C ASN A 28 -11.794 -2.508 -3.438 1.00 0.00 C ATOM 369 O ASN A 28 -12.333 -1.484 -3.866 1.00 0.00 O ATOM 370 CB ASN A 28 -13.018 -4.709 -3.989 1.00 0.00 C ATOM 371 CG ASN A 28 -14.337 -3.959 -4.026 1.00 0.00 C ATOM 372 OD1 ASN A 28 -14.904 -3.632 -2.997 1.00 0.00 O ATOM 373 ND2 ASN A 28 -14.860 -3.638 -5.186 1.00 0.00 N ATOM 0 H ASN A 28 -10.698 -5.492 -3.742 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.916 -3.432 -5.311 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -13.044 -5.521 -4.716 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.889 -5.164 -3.007 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -15.736 -3.118 -5.224 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -14.390 -3.909 -6.050 1.00 0.00 H new ATOM 380 N ARG A 29 -11.157 -2.562 -2.264 1.00 0.00 N ATOM 381 CA ARG A 29 -10.762 -1.408 -1.426 1.00 0.00 C ATOM 382 C ARG A 29 -9.549 -1.662 -0.527 1.00 0.00 C ATOM 383 O ARG A 29 -9.050 -0.713 0.074 1.00 0.00 O ATOM 384 CB ARG A 29 -11.924 -0.899 -0.562 1.00 0.00 C ATOM 385 CG ARG A 29 -12.514 -1.973 0.360 1.00 0.00 C ATOM 386 CD ARG A 29 -13.530 -1.350 1.314 1.00 0.00 C ATOM 387 NE ARG A 29 -13.922 -2.316 2.349 1.00 0.00 N ATOM 388 CZ ARG A 29 -15.110 -2.843 2.567 1.00 0.00 C ATOM 389 NH1 ARG A 29 -16.143 -2.671 1.797 1.00 0.00 N ATOM 390 NH2 ARG A 29 -15.285 -3.589 3.614 1.00 0.00 N ATOM 0 H ARG A 29 -10.886 -3.452 -1.845 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.474 -0.646 -2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.577 -0.062 0.044 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.711 -0.517 -1.213 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -12.993 -2.750 -0.235 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.717 -2.452 0.928 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.103 -0.462 1.780 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -14.410 -1.027 0.758 1.00 0.00 H new ATOM 0 HE ARG A 29 -13.179 -2.618 2.980 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -16.064 -2.095 0.959 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -17.032 -3.112 2.031 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.509 -3.760 4.254 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.198 -4.004 3.797 1.00 0.00 H new ATOM 404 N LYS A 30 -9.074 -2.907 -0.409 1.00 0.00 N ATOM 405 CA LYS A 30 -7.866 -3.259 0.359 1.00 0.00 C ATOM 406 C LYS A 30 -6.603 -3.111 -0.490 1.00 0.00 C ATOM 407 O LYS A 30 -6.695 -2.968 -1.707 1.00 0.00 O ATOM 408 CB LYS A 30 -8.009 -4.661 0.980 1.00 0.00 C ATOM 409 CG LYS A 30 -9.091 -4.655 2.071 1.00 0.00 C ATOM 410 CD LYS A 30 -9.203 -6.012 2.767 1.00 0.00 C ATOM 411 CE LYS A 30 -10.218 -5.885 3.903 1.00 0.00 C ATOM 412 NZ LYS A 30 -10.413 -7.166 4.614 1.00 0.00 N ATOM 0 H LYS A 30 -9.521 -3.712 -0.849 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.760 -2.554 1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.268 -5.384 0.206 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.056 -4.976 1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.859 -3.886 2.808 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.052 -4.393 1.628 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.520 -6.777 2.058 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.233 -6.320 3.157 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.880 -5.126 4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.172 -5.544 3.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.108 -7.037 5.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.760 -7.884 3.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.508 -7.479 5.020 1.00 0.00 H new ATOM 426 N CYS A 31 -5.427 -3.124 0.130 1.00 0.00 N ATOM 427 CA CYS A 31 -4.147 -3.157 -0.586 1.00 0.00 C ATOM 428 C CYS A 31 -3.096 -4.004 0.134 1.00 0.00 C ATOM 429 O CYS A 31 -3.022 -3.957 1.364 1.00 0.00 O ATOM 430 CB CYS A 31 -3.614 -1.736 -0.795 1.00 0.00 C ATOM 431 SG CYS A 31 -2.679 -1.562 -2.330 1.00 0.00 S ATOM 0 H CYS A 31 -5.330 -3.112 1.145 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.338 -3.623 -1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.450 -1.036 -0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.977 -1.464 0.047 1.00 0.00 H new ATOM 436 N LYS A 32 -2.250 -4.708 -0.631 1.00 0.00 N ATOM 437 CA LYS A 32 -1.091 -5.461 -0.122 1.00 0.00 C ATOM 438 C LYS A 32 0.211 -4.968 -0.758 1.00 0.00 C ATOM 439 O LYS A 32 0.252 -4.693 -1.956 1.00 0.00 O ATOM 440 CB LYS A 32 -1.315 -6.970 -0.343 1.00 0.00 C ATOM 441 CG LYS A 32 -0.199 -7.839 0.267 1.00 0.00 C ATOM 442 CD LYS A 32 -0.480 -9.348 0.195 1.00 0.00 C ATOM 443 CE LYS A 32 -0.632 -9.846 -1.248 1.00 0.00 C ATOM 444 NZ LYS A 32 -0.702 -11.322 -1.309 1.00 0.00 N ATOM 0 H LYS A 32 -2.353 -4.772 -1.644 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.994 -5.288 0.950 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.272 -7.258 0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.380 -7.169 -1.413 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.737 -7.628 -0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.058 -7.554 1.310 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.332 -9.890 0.680 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.390 -9.572 0.752 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.534 -9.420 -1.688 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.210 -9.496 -1.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.805 -11.624 -2.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.169 -11.728 -0.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.520 -11.654 -0.759 1.00 0.00 H new ATOM 458 N CYS A 33 1.278 -4.913 0.032 1.00 0.00 N ATOM 459 CA CYS A 33 2.652 -4.663 -0.390 1.00 0.00 C ATOM 460 C CYS A 33 3.469 -5.968 -0.318 1.00 0.00 C ATOM 461 O CYS A 33 3.767 -6.462 0.771 1.00 0.00 O ATOM 462 CB CYS A 33 3.219 -3.527 0.467 1.00 0.00 C ATOM 463 SG CYS A 33 2.504 -1.888 0.107 1.00 0.00 S ATOM 0 H CYS A 33 1.203 -5.049 1.040 1.00 0.00 H new ATOM 0 HA CYS A 33 2.700 -4.342 -1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.050 -3.761 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.298 -3.480 0.320 1.00 0.00 H new ATOM 468 N TYR A 34 3.808 -6.527 -1.488 1.00 0.00 N ATOM 469 CA TYR A 34 4.358 -7.883 -1.652 1.00 0.00 C ATOM 470 C TYR A 34 5.662 -8.154 -0.870 1.00 0.00 C ATOM 471 O TYR A 34 5.657 -8.929 0.089 1.00 0.00 O ATOM 472 CB TYR A 34 4.542 -8.203 -3.149 1.00 0.00 C ATOM 473 CG TYR A 34 3.301 -8.140 -4.031 1.00 0.00 C ATOM 474 CD1 TYR A 34 2.400 -9.225 -4.060 1.00 0.00 C ATOM 475 CD2 TYR A 34 3.102 -7.049 -4.904 1.00 0.00 C ATOM 476 CE1 TYR A 34 1.333 -9.236 -4.984 1.00 0.00 C ATOM 477 CE2 TYR A 34 2.042 -7.060 -5.829 1.00 0.00 C ATOM 478 CZ TYR A 34 1.165 -8.163 -5.887 1.00 0.00 C ATOM 479 OH TYR A 34 0.188 -8.207 -6.833 1.00 0.00 O ATOM 0 H TYR A 34 3.704 -6.034 -2.375 1.00 0.00 H new ATOM 0 HA TYR A 34 3.621 -8.555 -1.211 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.280 -7.511 -3.554 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.965 -9.204 -3.231 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.527 -10.049 -3.374 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.768 -6.200 -4.862 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.643 -10.067 -5.001 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.900 -6.222 -6.496 1.00 0.00 H new ATOM 0 HH TYR A 34 0.214 -7.386 -7.368 1.00 0.00 H new ATOM 489 N TYR A 35 6.777 -7.526 -1.262 1.00 0.00 N ATOM 490 CA TYR A 35 8.141 -7.821 -0.778 1.00 0.00 C ATOM 491 C TYR A 35 8.576 -6.995 0.439 1.00 0.00 C ATOM 492 O TYR A 35 9.765 -6.735 0.627 1.00 0.00 O ATOM 493 CB TYR A 35 9.121 -7.723 -1.959 1.00 0.00 C ATOM 494 CG TYR A 35 8.808 -8.710 -3.065 1.00 0.00 C ATOM 495 CD1 TYR A 35 8.914 -10.095 -2.830 1.00 0.00 C ATOM 496 CD2 TYR A 35 8.352 -8.244 -4.310 1.00 0.00 C ATOM 497 CE1 TYR A 35 8.544 -11.010 -3.833 1.00 0.00 C ATOM 498 CE2 TYR A 35 7.963 -9.153 -5.312 1.00 0.00 C ATOM 499 CZ TYR A 35 8.057 -10.541 -5.074 1.00 0.00 C ATOM 500 OH TYR A 35 7.695 -11.431 -6.036 1.00 0.00 O ATOM 0 H TYR A 35 6.759 -6.772 -1.948 1.00 0.00 H new ATOM 0 HA TYR A 35 8.144 -8.841 -0.394 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.096 -6.711 -2.363 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.135 -7.897 -1.599 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.279 -10.455 -1.879 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.300 -7.182 -4.499 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.632 -12.071 -3.654 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.594 -8.790 -6.260 1.00 0.00 H new ATOM 0 HH TYR A 35 7.381 -10.947 -6.828 1.00 0.00 H new ATOM 510 N CYS A 36 7.613 -6.542 1.241 1.00 0.00 N ATOM 511 CA CYS A 36 7.798 -5.578 2.320 1.00 0.00 C ATOM 512 C CYS A 36 7.529 -6.193 3.701 1.00 0.00 C ATOM 513 O CYS A 36 6.360 -6.500 4.043 1.00 0.00 O ATOM 514 CB CYS A 36 6.955 -4.358 1.946 1.00 0.00 C ATOM 515 SG CYS A 36 7.186 -2.918 3.000 1.00 0.00 S ATOM 516 OXT CYS A 36 8.528 -6.416 4.426 1.00 0.00 O ATOM 0 H CYS A 36 6.645 -6.850 1.151 1.00 0.00 H new ATOM 0 HA CYS A 36 8.835 -5.258 2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.186 -4.077 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.903 -4.642 1.970 1.00 0.00 H new