USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 SER OG : rot -120:sc= -0.3 USER MOD Set 1.2: A 27 MET CE :methyl 169:sc= -1.19 (180deg=-1.63) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.339 (180deg=-0.339) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0371 USER MOD Single : A 13 THR OG1 : rot 2:sc= 0.409 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -161:sc= 2.24 (180deg=1.23) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.933 7.443 1.223 1.00 0.00 N ATOM 2 CA GLY A 1 3.090 8.396 0.526 1.00 0.00 C ATOM 3 C GLY A 1 3.126 8.235 -0.984 1.00 0.00 C ATOM 4 O GLY A 1 2.292 8.799 -1.688 1.00 0.00 O ATOM 0 H1 GLY A 1 3.865 7.604 2.248 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.619 6.476 1.003 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.920 7.564 0.918 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.063 8.284 0.872 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.405 9.407 0.785 1.00 0.00 H new ATOM 8 N LEU A 2 4.086 7.470 -1.489 1.00 0.00 N ATOM 9 CA LEU A 2 4.203 7.257 -2.926 1.00 0.00 C ATOM 10 C LEU A 2 3.548 5.942 -3.327 1.00 0.00 C ATOM 11 O LEU A 2 3.953 4.877 -2.866 1.00 0.00 O ATOM 12 CB LEU A 2 5.670 7.260 -3.366 1.00 0.00 C ATOM 13 CG LEU A 2 6.371 8.622 -3.326 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.478 9.709 -3.906 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.811 8.972 -1.912 1.00 0.00 C ATOM 0 H LEU A 2 4.790 6.990 -0.929 1.00 0.00 H new ATOM 0 HA LEU A 2 3.689 8.078 -3.426 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.223 6.568 -2.730 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.726 6.872 -4.383 1.00 0.00 H new ATOM 0 HG LEU A 2 7.266 8.556 -3.945 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.998 10.666 -3.867 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.238 9.469 -4.942 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.557 9.772 -3.326 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.305 9.943 -1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.939 9.010 -1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.504 8.213 -1.548 1.00 0.00 H new ATOM 27 N PRO A 3 2.527 5.988 -4.196 1.00 0.00 N ATOM 28 CA PRO A 3 1.821 4.786 -4.654 1.00 0.00 C ATOM 29 C PRO A 3 2.627 3.979 -5.670 1.00 0.00 C ATOM 30 O PRO A 3 2.074 3.389 -6.601 1.00 0.00 O ATOM 31 CB PRO A 3 0.553 5.351 -5.293 1.00 0.00 C ATOM 32 CG PRO A 3 0.944 6.708 -5.770 1.00 0.00 C ATOM 33 CD PRO A 3 1.974 7.217 -4.796 1.00 0.00 C ATOM 0 HA PRO A 3 1.632 4.088 -3.839 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.211 4.724 -6.117 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.264 5.404 -4.573 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.352 6.663 -6.780 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.080 7.372 -5.805 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.746 7.800 -5.298 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.526 7.864 -4.042 1.00 0.00 H new ATOM 41 N THR A 4 3.934 3.948 -5.474 1.00 0.00 N ATOM 42 CA THR A 4 4.838 3.225 -6.348 1.00 0.00 C ATOM 43 C THR A 4 4.927 1.757 -5.942 1.00 0.00 C ATOM 44 O THR A 4 6.015 1.202 -5.782 1.00 0.00 O ATOM 45 CB THR A 4 6.235 3.869 -6.312 1.00 0.00 C ATOM 46 OG1 THR A 4 6.743 3.855 -4.972 1.00 0.00 O ATOM 47 CG2 THR A 4 6.163 5.303 -6.809 1.00 0.00 C ATOM 0 H THR A 4 4.398 4.425 -4.701 1.00 0.00 H new ATOM 0 HA THR A 4 4.447 3.276 -7.364 1.00 0.00 H new ATOM 0 HB THR A 4 6.900 3.298 -6.959 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.633 4.265 -4.955 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.157 5.749 -6.779 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.791 5.315 -7.833 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.489 5.876 -6.172 1.00 0.00 H new ATOM 55 N CYS A 5 3.772 1.140 -5.762 1.00 0.00 N ATOM 56 CA CYS A 5 3.702 -0.254 -5.362 1.00 0.00 C ATOM 57 C CYS A 5 2.851 -1.049 -6.342 1.00 0.00 C ATOM 58 O CYS A 5 3.154 -2.198 -6.650 1.00 0.00 O ATOM 59 CB CYS A 5 3.120 -0.369 -3.952 1.00 0.00 C ATOM 60 SG CYS A 5 4.007 0.617 -2.701 1.00 0.00 S ATOM 0 H CYS A 5 2.864 1.587 -5.888 1.00 0.00 H new ATOM 0 HA CYS A 5 4.712 -0.665 -5.365 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.076 -0.055 -3.974 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.132 -1.416 -3.650 1.00 0.00 H new ATOM 65 N GLY A 6 1.781 -0.425 -6.824 1.00 0.00 N ATOM 66 CA GLY A 6 0.894 -1.088 -7.760 1.00 0.00 C ATOM 67 C GLY A 6 0.120 -2.205 -7.095 1.00 0.00 C ATOM 68 O GLY A 6 -0.040 -3.286 -7.656 1.00 0.00 O ATOM 0 H GLY A 6 1.513 0.529 -6.582 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.198 -0.362 -8.180 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.474 -1.490 -8.590 1.00 0.00 H new ATOM 72 N GLU A 7 -0.355 -1.937 -5.888 1.00 0.00 N ATOM 73 CA GLU A 7 -1.107 -2.918 -5.130 1.00 0.00 C ATOM 74 C GLU A 7 -2.327 -2.271 -4.496 1.00 0.00 C ATOM 75 O GLU A 7 -2.327 -1.072 -4.200 1.00 0.00 O ATOM 76 CB GLU A 7 -0.231 -3.534 -4.044 1.00 0.00 C ATOM 77 CG GLU A 7 -0.834 -4.777 -3.409 1.00 0.00 C ATOM 78 CD GLU A 7 -0.048 -5.268 -2.214 1.00 0.00 C ATOM 79 OE1 GLU A 7 0.982 -4.651 -1.875 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.459 -6.274 -1.607 1.00 0.00 O ATOM 0 H GLU A 7 -0.231 -1.043 -5.413 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.433 -3.703 -5.812 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.739 -3.789 -4.472 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.052 -2.790 -3.268 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.857 -4.561 -3.101 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.886 -5.571 -4.154 1.00 0.00 H new ATOM 87 N THR A 8 -3.358 -3.070 -4.284 1.00 0.00 N ATOM 88 CA THR A 8 -4.585 -2.599 -3.677 1.00 0.00 C ATOM 89 C THR A 8 -4.887 -3.416 -2.424 1.00 0.00 C ATOM 90 O THR A 8 -5.229 -4.596 -2.506 1.00 0.00 O ATOM 91 CB THR A 8 -5.759 -2.713 -4.669 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.379 -2.138 -5.925 1.00 0.00 O ATOM 93 CG2 THR A 8 -6.999 -2.007 -4.142 1.00 0.00 C ATOM 0 H THR A 8 -3.366 -4.060 -4.528 1.00 0.00 H new ATOM 0 HA THR A 8 -4.459 -1.551 -3.406 1.00 0.00 H new ATOM 0 HB THR A 8 -5.997 -3.769 -4.797 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.124 -2.211 -6.557 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.809 -2.106 -4.865 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.300 -2.458 -3.196 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.778 -0.951 -3.987 1.00 0.00 H new ATOM 101 N CYS A 9 -4.757 -2.786 -1.268 1.00 0.00 N ATOM 102 CA CYS A 9 -5.008 -3.455 -0.004 1.00 0.00 C ATOM 103 C CYS A 9 -6.467 -3.338 0.403 1.00 0.00 C ATOM 104 O CYS A 9 -6.781 -2.784 1.451 1.00 0.00 O ATOM 105 CB CYS A 9 -4.112 -2.895 1.102 1.00 0.00 C ATOM 106 SG CYS A 9 -4.153 -1.080 1.285 1.00 0.00 S ATOM 0 H CYS A 9 -4.478 -1.809 -1.180 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.773 -4.510 -0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.405 -3.347 2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.085 -3.202 0.906 1.00 0.00 H new ATOM 111 N THR A 10 -7.354 -3.882 -0.419 1.00 0.00 N ATOM 112 CA THR A 10 -8.779 -3.856 -0.130 1.00 0.00 C ATOM 113 C THR A 10 -9.062 -4.518 1.216 1.00 0.00 C ATOM 114 O THR A 10 -9.933 -4.081 1.968 1.00 0.00 O ATOM 115 CB THR A 10 -9.570 -4.570 -1.237 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.819 -5.695 -1.716 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.871 -3.622 -2.387 1.00 0.00 C ATOM 0 H THR A 10 -7.110 -4.347 -1.293 1.00 0.00 H new ATOM 0 HA THR A 10 -9.097 -2.814 -0.087 1.00 0.00 H new ATOM 0 HB THR A 10 -10.517 -4.913 -0.820 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.325 -6.150 -2.421 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.432 -4.151 -3.158 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.461 -2.782 -2.021 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.936 -3.252 -2.808 1.00 0.00 H new ATOM 125 N LEU A 11 -8.303 -5.571 1.507 1.00 0.00 N ATOM 126 CA LEU A 11 -8.437 -6.307 2.757 1.00 0.00 C ATOM 127 C LEU A 11 -7.668 -5.620 3.885 1.00 0.00 C ATOM 128 O LEU A 11 -7.923 -5.868 5.060 1.00 0.00 O ATOM 129 CB LEU A 11 -7.933 -7.742 2.582 1.00 0.00 C ATOM 130 CG LEU A 11 -8.668 -8.568 1.524 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.040 -9.947 1.395 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.146 -8.687 1.868 1.00 0.00 C ATOM 0 H LEU A 11 -7.581 -5.935 0.885 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.493 -6.327 3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.875 -7.709 2.323 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.011 -8.256 3.540 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.579 -8.056 0.566 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.575 -10.521 0.638 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.995 -9.845 1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.099 -10.465 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.651 -9.278 1.104 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.256 -9.176 2.836 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.591 -7.693 1.911 1.00 0.00 H new ATOM 144 N GLY A 12 -6.721 -4.760 3.518 1.00 0.00 N ATOM 145 CA GLY A 12 -5.929 -4.060 4.510 1.00 0.00 C ATOM 146 C GLY A 12 -4.574 -4.705 4.713 1.00 0.00 C ATOM 147 O GLY A 12 -4.101 -4.847 5.838 1.00 0.00 O ATOM 0 H GLY A 12 -6.489 -4.537 2.550 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.794 -3.024 4.201 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.468 -4.043 5.457 1.00 0.00 H new ATOM 151 N THR A 13 -3.950 -5.102 3.615 1.00 0.00 N ATOM 152 CA THR A 13 -2.645 -5.742 3.652 1.00 0.00 C ATOM 153 C THR A 13 -1.929 -5.558 2.320 1.00 0.00 C ATOM 154 O THR A 13 -2.532 -5.735 1.263 1.00 0.00 O ATOM 155 CB THR A 13 -2.780 -7.253 3.950 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.318 -7.449 5.263 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.438 -7.966 3.832 1.00 0.00 C ATOM 0 H THR A 13 -4.333 -4.990 2.676 1.00 0.00 H new ATOM 0 HA THR A 13 -2.066 -5.273 4.448 1.00 0.00 H new ATOM 0 HB THR A 13 -3.458 -7.679 3.210 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.512 -6.579 5.670 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.569 -9.026 4.048 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.050 -7.847 2.820 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.733 -7.535 4.543 1.00 0.00 H new ATOM 165 N CYS A 14 -0.649 -5.208 2.378 1.00 0.00 N ATOM 166 CA CYS A 14 0.143 -5.018 1.175 1.00 0.00 C ATOM 167 C CYS A 14 1.345 -5.952 1.204 1.00 0.00 C ATOM 168 O CYS A 14 2.180 -5.871 2.107 1.00 0.00 O ATOM 169 CB CYS A 14 0.609 -3.567 1.060 1.00 0.00 C ATOM 170 SG CYS A 14 -0.734 -2.343 1.209 1.00 0.00 S ATOM 0 H CYS A 14 -0.140 -5.051 3.248 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.475 -5.249 0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.352 -3.372 1.834 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.106 -3.431 0.100 1.00 0.00 H new ATOM 175 N TYR A 15 1.420 -6.843 0.227 1.00 0.00 N ATOM 176 CA TYR A 15 2.516 -7.795 0.147 1.00 0.00 C ATOM 177 C TYR A 15 3.751 -7.162 -0.489 1.00 0.00 C ATOM 178 O TYR A 15 4.865 -7.662 -0.322 1.00 0.00 O ATOM 179 CB TYR A 15 2.096 -9.069 -0.607 1.00 0.00 C ATOM 180 CG TYR A 15 1.603 -8.847 -2.024 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.461 -8.404 -3.024 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.281 -9.100 -2.362 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.016 -8.213 -4.315 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.175 -8.912 -3.654 1.00 0.00 C ATOM 185 CZ TYR A 15 0.697 -8.467 -4.626 1.00 0.00 C ATOM 186 OH TYR A 15 0.249 -8.278 -5.914 1.00 0.00 O ATOM 0 H TYR A 15 0.733 -6.926 -0.523 1.00 0.00 H new ATOM 0 HA TYR A 15 2.776 -8.084 1.165 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.946 -9.751 -0.638 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.309 -9.566 -0.039 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.495 -8.206 -2.785 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.403 -9.450 -1.603 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.697 -7.866 -5.078 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.207 -9.112 -3.900 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.703 -8.503 -5.965 1.00 0.00 H new ATOM 196 N VAL A 16 3.550 -6.072 -1.228 1.00 0.00 N ATOM 197 CA VAL A 16 4.659 -5.394 -1.888 1.00 0.00 C ATOM 198 C VAL A 16 5.634 -4.831 -0.854 1.00 0.00 C ATOM 199 O VAL A 16 5.231 -4.152 0.093 1.00 0.00 O ATOM 200 CB VAL A 16 4.179 -4.267 -2.835 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.359 -3.554 -3.479 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.264 -4.827 -3.911 1.00 0.00 C ATOM 0 H VAL A 16 2.637 -5.644 -1.383 1.00 0.00 H new ATOM 0 HA VAL A 16 5.170 -6.139 -2.499 1.00 0.00 H new ATOM 0 HB VAL A 16 3.623 -3.545 -2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.993 -2.768 -4.139 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.986 -3.114 -2.703 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.945 -4.269 -4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.937 -4.020 -4.567 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.803 -5.573 -4.495 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.395 -5.290 -3.444 1.00 0.00 H new ATOM 212 N PRO A 17 6.930 -5.155 -1.019 1.00 0.00 N ATOM 213 CA PRO A 17 8.004 -4.738 -0.110 1.00 0.00 C ATOM 214 C PRO A 17 7.894 -3.300 0.391 1.00 0.00 C ATOM 215 O PRO A 17 7.737 -2.357 -0.394 1.00 0.00 O ATOM 216 CB PRO A 17 9.253 -4.900 -0.971 1.00 0.00 C ATOM 217 CG PRO A 17 8.937 -6.020 -1.903 1.00 0.00 C ATOM 218 CD PRO A 17 7.442 -6.012 -2.105 1.00 0.00 C ATOM 0 HA PRO A 17 7.988 -5.329 0.806 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.477 -3.984 -1.517 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.126 -5.129 -0.360 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.456 -5.890 -2.853 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.266 -6.973 -1.488 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.175 -5.614 -3.084 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.028 -7.018 -2.046 1.00 0.00 H new ATOM 226 N ASP A 18 8.004 -3.173 1.720 1.00 0.00 N ATOM 227 CA ASP A 18 7.949 -1.898 2.451 1.00 0.00 C ATOM 228 C ASP A 18 6.841 -0.963 1.974 1.00 0.00 C ATOM 229 O ASP A 18 6.961 0.259 2.071 1.00 0.00 O ATOM 230 CB ASP A 18 9.311 -1.157 2.478 1.00 0.00 C ATOM 231 CG ASP A 18 10.223 -1.424 1.288 1.00 0.00 C ATOM 232 OD1 ASP A 18 10.652 -2.581 1.103 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.521 -0.469 0.540 1.00 0.00 O ATOM 0 H ASP A 18 8.137 -3.976 2.334 1.00 0.00 H new ATOM 0 HA ASP A 18 7.704 -2.186 3.473 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.121 -0.085 2.536 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.840 -1.437 3.389 1.00 0.00 H new ATOM 238 N CYS A 19 5.744 -1.527 1.497 1.00 0.00 N ATOM 239 CA CYS A 19 4.623 -0.715 1.055 1.00 0.00 C ATOM 240 C CYS A 19 3.533 -0.692 2.117 1.00 0.00 C ATOM 241 O CYS A 19 3.069 -1.735 2.577 1.00 0.00 O ATOM 242 CB CYS A 19 4.078 -1.212 -0.282 1.00 0.00 C ATOM 243 SG CYS A 19 5.122 -0.754 -1.703 1.00 0.00 S ATOM 0 H CYS A 19 5.606 -2.534 1.406 1.00 0.00 H new ATOM 0 HA CYS A 19 4.977 0.305 0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.982 -2.297 -0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.077 -0.808 -0.431 1.00 0.00 H new ATOM 248 N SER A 20 3.142 0.507 2.514 1.00 0.00 N ATOM 249 CA SER A 20 2.122 0.685 3.531 1.00 0.00 C ATOM 250 C SER A 20 0.736 0.759 2.902 1.00 0.00 C ATOM 251 O SER A 20 0.563 1.316 1.819 1.00 0.00 O ATOM 252 CB SER A 20 2.413 1.959 4.320 1.00 0.00 C ATOM 253 OG SER A 20 3.747 1.958 4.798 1.00 0.00 O ATOM 0 H SER A 20 3.520 1.379 2.143 1.00 0.00 H new ATOM 0 HA SER A 20 2.140 -0.172 4.204 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.249 2.831 3.686 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.721 2.040 5.158 1.00 0.00 H new ATOM 0 HG SER A 20 3.915 2.783 5.300 1.00 0.00 H new ATOM 259 N CYS A 21 -0.250 0.196 3.580 1.00 0.00 N ATOM 260 CA CYS A 21 -1.610 0.212 3.074 1.00 0.00 C ATOM 261 C CYS A 21 -2.212 1.603 3.197 1.00 0.00 C ATOM 262 O CYS A 21 -2.427 2.105 4.301 1.00 0.00 O ATOM 263 CB CYS A 21 -2.481 -0.802 3.820 1.00 0.00 C ATOM 264 SG CYS A 21 -4.230 -0.813 3.298 1.00 0.00 S ATOM 0 H CYS A 21 -0.134 -0.275 4.477 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.578 -0.065 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.064 -1.799 3.675 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.434 -0.589 4.888 1.00 0.00 H new ATOM 269 N SER A 22 -2.498 2.209 2.062 1.00 0.00 N ATOM 270 CA SER A 22 -3.101 3.522 2.016 1.00 0.00 C ATOM 271 C SER A 22 -4.474 3.365 1.391 1.00 0.00 C ATOM 272 O SER A 22 -4.824 4.067 0.441 1.00 0.00 O ATOM 273 CB SER A 22 -2.214 4.456 1.197 1.00 0.00 C ATOM 274 OG SER A 22 -0.938 4.591 1.806 1.00 0.00 O ATOM 0 H SER A 22 -2.318 1.802 1.144 1.00 0.00 H new ATOM 0 HA SER A 22 -3.202 3.956 3.011 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.101 4.066 0.185 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.688 5.434 1.111 1.00 0.00 H new ATOM 0 HG SER A 22 -0.780 5.532 2.028 1.00 0.00 H new ATOM 280 N TRP A 23 -5.185 2.363 1.925 1.00 0.00 N ATOM 281 CA TRP A 23 -6.513 1.932 1.480 1.00 0.00 C ATOM 282 C TRP A 23 -7.258 2.958 0.631 1.00 0.00 C ATOM 283 O TRP A 23 -7.408 4.122 1.006 1.00 0.00 O ATOM 284 CB TRP A 23 -7.382 1.548 2.682 1.00 0.00 C ATOM 285 CG TRP A 23 -8.608 0.784 2.282 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.750 -0.572 2.238 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.846 1.331 1.815 1.00 0.00 C ATOM 288 NE1 TRP A 23 -10.010 -0.902 1.798 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.700 0.253 1.526 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.314 2.635 1.622 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.995 0.440 1.050 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.594 2.819 1.147 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.421 1.729 0.866 1.00 0.00 C ATOM 0 H TRP A 23 -4.836 1.811 2.708 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.333 1.069 0.839 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.793 0.947 3.375 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.678 2.451 3.216 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.984 -1.283 2.509 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.373 -1.849 1.691 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.683 3.483 1.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.639 -0.399 0.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.964 3.821 0.989 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.420 1.907 0.495 1.00 0.00 H new ATOM 304 N PRO A 24 -7.742 2.514 -0.539 1.00 0.00 N ATOM 305 CA PRO A 24 -7.574 1.128 -0.993 1.00 0.00 C ATOM 306 C PRO A 24 -6.202 0.814 -1.616 1.00 0.00 C ATOM 307 O PRO A 24 -5.806 -0.345 -1.678 1.00 0.00 O ATOM 308 CB PRO A 24 -8.672 0.992 -2.042 1.00 0.00 C ATOM 309 CG PRO A 24 -8.803 2.359 -2.624 1.00 0.00 C ATOM 310 CD PRO A 24 -8.504 3.324 -1.505 1.00 0.00 C ATOM 0 HA PRO A 24 -7.635 0.433 -0.156 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.405 0.260 -2.804 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.609 0.659 -1.595 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.109 2.497 -3.453 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.806 2.519 -3.018 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.925 4.178 -1.857 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.418 3.720 -1.063 1.00 0.00 H new ATOM 318 N ILE A 25 -5.498 1.824 -2.106 1.00 0.00 N ATOM 319 CA ILE A 25 -4.200 1.609 -2.754 1.00 0.00 C ATOM 320 C ILE A 25 -3.040 1.576 -1.755 1.00 0.00 C ATOM 321 O ILE A 25 -3.060 2.242 -0.736 1.00 0.00 O ATOM 322 CB ILE A 25 -3.924 2.701 -3.811 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.114 2.827 -4.765 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.653 2.392 -4.592 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.898 3.839 -5.866 1.00 0.00 C ATOM 0 H ILE A 25 -5.797 2.799 -2.071 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.260 0.633 -3.235 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.784 3.650 -3.293 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.316 1.853 -5.212 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.000 3.106 -4.194 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.480 3.175 -5.330 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.807 2.346 -3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.762 1.433 -5.099 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.781 3.876 -6.504 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.725 4.822 -5.428 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.032 3.550 -6.461 1.00 0.00 H new ATOM 337 N CYS A 26 -2.013 0.809 -2.066 1.00 0.00 N ATOM 338 CA CYS A 26 -0.845 0.731 -1.199 1.00 0.00 C ATOM 339 C CYS A 26 0.178 1.788 -1.605 1.00 0.00 C ATOM 340 O CYS A 26 0.503 1.922 -2.788 1.00 0.00 O ATOM 341 CB CYS A 26 -0.212 -0.657 -1.251 1.00 0.00 C ATOM 342 SG CYS A 26 -1.313 -1.999 -0.708 1.00 0.00 S ATOM 0 H CYS A 26 -1.960 0.233 -2.906 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.169 0.918 -0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.112 -0.858 -2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.682 -0.660 -0.627 1.00 0.00 H new ATOM 347 N MET A 27 0.685 2.535 -0.630 1.00 0.00 N ATOM 348 CA MET A 27 1.669 3.573 -0.900 1.00 0.00 C ATOM 349 C MET A 27 2.868 3.429 0.022 1.00 0.00 C ATOM 350 O MET A 27 2.732 3.148 1.213 1.00 0.00 O ATOM 351 CB MET A 27 1.076 4.977 -0.730 1.00 0.00 C ATOM 352 CG MET A 27 -0.182 5.220 -1.543 1.00 0.00 C ATOM 353 SD MET A 27 -0.575 6.971 -1.736 1.00 0.00 S ATOM 354 CE MET A 27 -0.764 7.481 -0.030 1.00 0.00 C ATOM 0 H MET A 27 0.430 2.440 0.353 1.00 0.00 H new ATOM 0 HA MET A 27 1.983 3.450 -1.936 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.852 5.140 0.324 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.827 5.714 -1.014 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.063 4.770 -2.529 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.021 4.717 -1.062 1.00 0.00 H new ATOM 0 HE1 MET A 27 -0.814 8.569 0.021 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.681 7.056 0.377 1.00 0.00 H new ATOM 0 HE3 MET A 27 0.088 7.129 0.551 1.00 0.00 H new ATOM 364 N LYS A 28 4.038 3.649 -0.534 1.00 0.00 N ATOM 365 CA LYS A 28 5.275 3.581 0.213 1.00 0.00 C ATOM 366 C LYS A 28 5.728 4.992 0.546 1.00 0.00 C ATOM 367 O LYS A 28 6.150 5.741 -0.336 1.00 0.00 O ATOM 368 CB LYS A 28 6.335 2.829 -0.596 1.00 0.00 C ATOM 369 CG LYS A 28 7.753 3.009 -0.090 1.00 0.00 C ATOM 370 CD LYS A 28 8.522 1.704 -0.155 1.00 0.00 C ATOM 371 CE LYS A 28 8.484 1.084 -1.545 1.00 0.00 C ATOM 372 NZ LYS A 28 9.073 -0.280 -1.554 1.00 0.00 N ATOM 0 H LYS A 28 4.160 3.881 -1.520 1.00 0.00 H new ATOM 0 HA LYS A 28 5.122 3.035 1.144 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.092 1.766 -0.591 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.287 3.162 -1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.263 3.766 -0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.733 3.373 0.937 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.558 1.880 0.135 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.104 1.001 0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.453 1.037 -1.895 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.029 1.720 -2.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.327 -0.542 -2.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.925 -0.294 -0.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.380 -0.960 -1.182 1.00 0.00 H new