USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 20 THR OG1 : rot -49:sc= 0.932 USER MOD Set 1.2: A 22 SER OG : rot 65:sc= 0.781 USER MOD Set 1.3: A 27 LYS NZ :NH3+ -160:sc= 1.86 (180deg=-0.292) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.314 (180deg=-0.314) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.469 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 124:sc= -2.72! USER MOD Single : A 17 GLN : amide:sc= -0.918 X(o=-0.92,f=-0.92) USER MOD Single : A 29 ASN : amide:sc= -0.511 K(o=-0.51,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.690 6.808 4.960 1.00 0.00 N ATOM 2 CA GLY A 1 3.081 7.896 4.219 1.00 0.00 C ATOM 3 C GLY A 1 3.644 8.042 2.815 1.00 0.00 C ATOM 4 O GLY A 1 3.479 9.082 2.183 1.00 0.00 O ATOM 0 H2 GLY A 1 3.268 6.755 5.909 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.005 7.731 4.158 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.230 8.828 4.764 1.00 0.00 H new ATOM 8 N LEU A 2 4.297 6.995 2.323 1.00 0.00 N ATOM 9 CA LEU A 2 4.878 7.012 0.989 1.00 0.00 C ATOM 10 C LEU A 2 4.426 5.789 0.199 1.00 0.00 C ATOM 11 O LEU A 2 4.619 4.652 0.633 1.00 0.00 O ATOM 12 CB LEU A 2 6.408 7.035 1.073 1.00 0.00 C ATOM 13 CG LEU A 2 7.012 8.263 1.757 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.517 8.103 1.901 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.685 9.526 0.975 1.00 0.00 C ATOM 0 H LEU A 2 4.437 6.122 2.831 1.00 0.00 H new ATOM 0 HA LEU A 2 4.537 7.912 0.478 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.739 6.144 1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.811 6.969 0.062 1.00 0.00 H new ATOM 0 HG LEU A 2 6.576 8.352 2.752 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.932 8.985 2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.733 7.220 2.502 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.967 7.989 0.915 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.123 10.389 1.477 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.094 9.446 -0.032 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.603 9.649 0.919 1.00 0.00 H new ATOM 27 N PRO A 3 3.811 6.004 -0.971 1.00 0.00 N ATOM 28 CA PRO A 3 3.318 4.925 -1.837 1.00 0.00 C ATOM 29 C PRO A 3 4.448 4.198 -2.565 1.00 0.00 C ATOM 30 O PRO A 3 4.405 4.021 -3.781 1.00 0.00 O ATOM 31 CB PRO A 3 2.415 5.651 -2.847 1.00 0.00 C ATOM 32 CG PRO A 3 2.302 7.059 -2.361 1.00 0.00 C ATOM 33 CD PRO A 3 3.536 7.320 -1.553 1.00 0.00 C ATOM 0 HA PRO A 3 2.804 4.154 -1.263 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.844 5.617 -3.848 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.435 5.178 -2.904 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.229 7.755 -3.197 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.405 7.192 -1.756 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.361 7.671 -2.172 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.368 8.077 -0.787 1.00 0.00 H new ATOM 41 N VAL A 4 5.460 3.786 -1.818 1.00 0.00 N ATOM 42 CA VAL A 4 6.605 3.095 -2.397 1.00 0.00 C ATOM 43 C VAL A 4 6.562 1.599 -2.126 1.00 0.00 C ATOM 44 O VAL A 4 7.591 0.928 -2.095 1.00 0.00 O ATOM 45 CB VAL A 4 7.930 3.656 -1.860 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.184 5.053 -2.409 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.939 3.669 -0.337 1.00 0.00 C ATOM 0 H VAL A 4 5.513 3.918 -0.808 1.00 0.00 H new ATOM 0 HA VAL A 4 6.548 3.263 -3.473 1.00 0.00 H new ATOM 0 HB VAL A 4 8.734 3.002 -2.198 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.127 5.432 -2.016 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.234 5.013 -3.497 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.373 5.716 -2.107 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.888 4.071 0.018 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.122 4.293 0.026 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.813 2.653 0.036 1.00 0.00 H new ATOM 57 N CYS A 5 5.366 1.083 -1.944 1.00 0.00 N ATOM 58 CA CYS A 5 5.182 -0.337 -1.695 1.00 0.00 C ATOM 59 C CYS A 5 4.961 -1.066 -3.012 1.00 0.00 C ATOM 60 O CYS A 5 5.379 -2.206 -3.180 1.00 0.00 O ATOM 61 CB CYS A 5 3.999 -0.577 -0.759 1.00 0.00 C ATOM 62 SG CYS A 5 4.008 0.476 0.726 1.00 0.00 S ATOM 0 H CYS A 5 4.502 1.624 -1.963 1.00 0.00 H new ATOM 0 HA CYS A 5 6.081 -0.723 -1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.073 -0.406 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.998 -1.623 -0.451 1.00 0.00 H new ATOM 67 N GLY A 6 4.297 -0.386 -3.943 1.00 0.00 N ATOM 68 CA GLY A 6 4.023 -0.970 -5.243 1.00 0.00 C ATOM 69 C GLY A 6 2.804 -1.876 -5.236 1.00 0.00 C ATOM 70 O GLY A 6 2.357 -2.330 -6.286 1.00 0.00 O ATOM 0 H GLY A 6 3.943 0.562 -3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.873 -0.172 -5.970 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.892 -1.540 -5.570 1.00 0.00 H new ATOM 74 N GLU A 7 2.272 -2.140 -4.050 1.00 0.00 N ATOM 75 CA GLU A 7 1.109 -3.006 -3.914 1.00 0.00 C ATOM 76 C GLU A 7 -0.182 -2.224 -4.047 1.00 0.00 C ATOM 77 O GLU A 7 -0.291 -1.085 -3.580 1.00 0.00 O ATOM 78 CB GLU A 7 1.093 -3.698 -2.551 1.00 0.00 C ATOM 79 CG GLU A 7 2.425 -4.296 -2.142 1.00 0.00 C ATOM 80 CD GLU A 7 2.738 -5.588 -2.866 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.911 -6.023 -3.690 1.00 0.00 O ATOM 82 OE2 GLU A 7 3.801 -6.173 -2.586 1.00 0.00 O ATOM 0 H GLU A 7 2.627 -1.767 -3.169 1.00 0.00 H new ATOM 0 HA GLU A 7 1.181 -3.745 -4.712 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.783 -2.978 -1.794 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.342 -4.488 -2.566 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.217 -3.574 -2.339 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.421 -4.479 -1.068 1.00 0.00 H new ATOM 89 N THR A 8 -1.168 -2.870 -4.634 1.00 0.00 N ATOM 90 CA THR A 8 -2.484 -2.291 -4.781 1.00 0.00 C ATOM 91 C THR A 8 -3.361 -2.838 -3.667 1.00 0.00 C ATOM 92 O THR A 8 -3.158 -3.967 -3.220 1.00 0.00 O ATOM 93 CB THR A 8 -3.110 -2.609 -6.150 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.002 -4.010 -6.432 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.433 -1.811 -7.255 1.00 0.00 C ATOM 0 H THR A 8 -1.079 -3.809 -5.021 1.00 0.00 H new ATOM 0 HA THR A 8 -2.402 -1.206 -4.719 1.00 0.00 H new ATOM 0 HB THR A 8 -4.163 -2.329 -6.112 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.405 -4.200 -7.305 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.893 -2.053 -8.213 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.547 -0.745 -7.057 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.373 -2.062 -7.288 1.00 0.00 H new ATOM 103 N CYS A 9 -4.303 -2.055 -3.183 1.00 0.00 N ATOM 104 CA CYS A 9 -5.130 -2.532 -2.089 1.00 0.00 C ATOM 105 C CYS A 9 -6.614 -2.284 -2.333 1.00 0.00 C ATOM 106 O CYS A 9 -7.361 -1.981 -1.411 1.00 0.00 O ATOM 107 CB CYS A 9 -4.672 -1.891 -0.772 1.00 0.00 C ATOM 108 SG CYS A 9 -5.235 -0.176 -0.511 1.00 0.00 S ATOM 0 H CYS A 9 -4.513 -1.114 -3.515 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.004 -3.613 -2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.028 -2.504 0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.583 -1.909 -0.736 1.00 0.00 H new ATOM 113 N THR A 10 -7.057 -2.456 -3.573 1.00 0.00 N ATOM 114 CA THR A 10 -8.467 -2.274 -3.889 1.00 0.00 C ATOM 115 C THR A 10 -9.309 -3.329 -3.169 1.00 0.00 C ATOM 116 O THR A 10 -10.475 -3.103 -2.860 1.00 0.00 O ATOM 117 CB THR A 10 -8.734 -2.311 -5.409 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.115 -2.028 -5.675 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.361 -3.655 -6.016 1.00 0.00 C ATOM 0 H THR A 10 -6.470 -2.717 -4.365 1.00 0.00 H new ATOM 0 HA THR A 10 -8.756 -1.283 -3.538 1.00 0.00 H new ATOM 0 HB THR A 10 -8.107 -1.548 -5.870 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.274 -2.052 -6.642 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.564 -3.640 -7.087 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.301 -3.847 -5.850 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.950 -4.443 -5.546 1.00 0.00 H new ATOM 127 N LEU A 11 -8.690 -4.474 -2.891 1.00 0.00 N ATOM 128 CA LEU A 11 -9.356 -5.565 -2.182 1.00 0.00 C ATOM 129 C LEU A 11 -9.354 -5.300 -0.678 1.00 0.00 C ATOM 130 O LEU A 11 -10.058 -5.959 0.082 1.00 0.00 O ATOM 131 CB LEU A 11 -8.669 -6.913 -2.452 1.00 0.00 C ATOM 132 CG LEU A 11 -8.747 -7.446 -3.888 1.00 0.00 C ATOM 133 CD1 LEU A 11 -10.135 -7.237 -4.475 1.00 0.00 C ATOM 134 CD2 LEU A 11 -7.679 -6.807 -4.765 1.00 0.00 C ATOM 0 H LEU A 11 -7.723 -4.671 -3.147 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.381 -5.614 -2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.618 -6.821 -2.179 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.107 -7.658 -1.787 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.557 -8.519 -3.858 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.161 -7.624 -5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.870 -7.764 -3.867 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.369 -6.173 -4.485 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.756 -7.202 -5.778 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.823 -5.727 -4.785 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.693 -7.034 -4.361 1.00 0.00 H new ATOM 146 N GLY A 12 -8.538 -4.338 -0.261 1.00 0.00 N ATOM 147 CA GLY A 12 -8.426 -4.001 1.145 1.00 0.00 C ATOM 148 C GLY A 12 -7.348 -4.818 1.831 1.00 0.00 C ATOM 149 O GLY A 12 -7.471 -5.177 2.999 1.00 0.00 O ATOM 0 H GLY A 12 -7.947 -3.781 -0.879 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.200 -2.940 1.248 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.383 -4.173 1.638 1.00 0.00 H new ATOM 153 N THR A 13 -6.287 -5.110 1.089 1.00 0.00 N ATOM 154 CA THR A 13 -5.173 -5.893 1.601 1.00 0.00 C ATOM 155 C THR A 13 -3.844 -5.321 1.118 1.00 0.00 C ATOM 156 O THR A 13 -3.755 -4.812 0.001 1.00 0.00 O ATOM 157 CB THR A 13 -5.278 -7.364 1.143 1.00 0.00 C ATOM 158 OG1 THR A 13 -5.554 -7.417 -0.265 1.00 0.00 O ATOM 159 CG2 THR A 13 -6.366 -8.107 1.907 1.00 0.00 C ATOM 0 H THR A 13 -6.176 -4.812 0.120 1.00 0.00 H new ATOM 0 HA THR A 13 -5.215 -5.849 2.689 1.00 0.00 H new ATOM 0 HB THR A 13 -4.325 -7.850 1.350 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.618 -8.352 -0.551 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.414 -9.139 1.560 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.137 -8.092 2.973 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.327 -7.622 1.735 1.00 0.00 H new ATOM 167 N CYS A 14 -2.815 -5.422 1.947 1.00 0.00 N ATOM 168 CA CYS A 14 -1.495 -4.932 1.596 1.00 0.00 C ATOM 169 C CYS A 14 -0.462 -6.002 1.865 1.00 0.00 C ATOM 170 O CYS A 14 -0.331 -6.501 2.979 1.00 0.00 O ATOM 171 CB CYS A 14 -1.153 -3.655 2.369 1.00 0.00 C ATOM 172 SG CYS A 14 -2.079 -2.188 1.814 1.00 0.00 S ATOM 0 H CYS A 14 -2.873 -5.843 2.874 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.492 -4.689 0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.351 -3.819 3.428 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.086 -3.457 2.271 1.00 0.00 H new ATOM 177 N TYR A 15 0.236 -6.364 0.812 1.00 0.00 N ATOM 178 CA TYR A 15 1.252 -7.397 0.869 1.00 0.00 C ATOM 179 C TYR A 15 2.537 -6.889 1.517 1.00 0.00 C ATOM 180 O TYR A 15 3.268 -7.654 2.148 1.00 0.00 O ATOM 181 CB TYR A 15 1.538 -7.909 -0.541 1.00 0.00 C ATOM 182 CG TYR A 15 2.278 -9.220 -0.566 1.00 0.00 C ATOM 183 CD1 TYR A 15 1.836 -10.292 0.194 1.00 0.00 C ATOM 184 CD2 TYR A 15 3.413 -9.387 -1.344 1.00 0.00 C ATOM 185 CE1 TYR A 15 2.503 -11.496 0.181 1.00 0.00 C ATOM 186 CE2 TYR A 15 4.088 -10.590 -1.364 1.00 0.00 C ATOM 187 CZ TYR A 15 3.630 -11.643 -0.600 1.00 0.00 C ATOM 188 OH TYR A 15 4.300 -12.845 -0.618 1.00 0.00 O ATOM 0 H TYR A 15 0.116 -5.950 -0.113 1.00 0.00 H new ATOM 0 HA TYR A 15 0.875 -8.212 1.487 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.595 -8.023 -1.076 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.121 -7.162 -1.079 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.954 -10.181 0.807 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.774 -8.564 -1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.146 -12.321 0.779 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.971 -10.707 -1.975 1.00 0.00 H new ATOM 0 HH TYR A 15 5.071 -12.781 -1.220 1.00 0.00 H new ATOM 198 N THR A 16 2.818 -5.603 1.354 1.00 0.00 N ATOM 199 CA THR A 16 4.018 -5.017 1.917 1.00 0.00 C ATOM 200 C THR A 16 3.871 -4.733 3.410 1.00 0.00 C ATOM 201 O THR A 16 2.761 -4.613 3.931 1.00 0.00 O ATOM 202 CB THR A 16 4.400 -3.744 1.181 1.00 0.00 C ATOM 203 OG1 THR A 16 3.229 -3.176 0.579 1.00 0.00 O ATOM 204 CG2 THR A 16 5.446 -4.026 0.111 1.00 0.00 C ATOM 0 H THR A 16 2.230 -4.950 0.837 1.00 0.00 H new ATOM 0 HA THR A 16 4.815 -5.751 1.793 1.00 0.00 H new ATOM 0 HB THR A 16 4.827 -3.041 1.896 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.118 -2.252 0.887 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.702 -3.098 -0.401 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.340 -4.442 0.576 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.046 -4.740 -0.609 1.00 0.00 H new ATOM 212 N GLN A 17 5.002 -4.641 4.088 1.00 0.00 N ATOM 213 CA GLN A 17 5.026 -4.394 5.528 1.00 0.00 C ATOM 214 C GLN A 17 5.083 -2.903 5.827 1.00 0.00 C ATOM 215 O GLN A 17 5.821 -2.159 5.181 1.00 0.00 O ATOM 216 CB GLN A 17 6.218 -5.098 6.187 1.00 0.00 C ATOM 217 CG GLN A 17 6.192 -6.620 6.080 1.00 0.00 C ATOM 218 CD GLN A 17 6.434 -7.122 4.669 1.00 0.00 C ATOM 219 OE1 GLN A 17 7.456 -6.816 4.057 1.00 0.00 O ATOM 220 NE2 GLN A 17 5.491 -7.885 4.141 1.00 0.00 N ATOM 0 H GLN A 17 5.925 -4.734 3.664 1.00 0.00 H new ATOM 0 HA GLN A 17 4.104 -4.800 5.943 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.138 -4.730 5.732 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.250 -4.821 7.241 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.950 -7.038 6.743 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.226 -6.986 6.429 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.658 -8.115 4.683 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.597 -8.243 3.192 1.00 0.00 H new ATOM 229 N GLY A 18 4.295 -2.477 6.812 1.00 0.00 N ATOM 230 CA GLY A 18 4.253 -1.073 7.195 1.00 0.00 C ATOM 231 C GLY A 18 3.470 -0.237 6.204 1.00 0.00 C ATOM 232 O GLY A 18 3.350 0.981 6.347 1.00 0.00 O ATOM 0 H GLY A 18 3.681 -3.083 7.356 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.802 -0.980 8.183 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.270 -0.687 7.271 1.00 0.00 H new ATOM 236 N CYS A 19 2.943 -0.905 5.197 1.00 0.00 N ATOM 237 CA CYS A 19 2.169 -0.261 4.158 1.00 0.00 C ATOM 238 C CYS A 19 0.695 -0.214 4.543 1.00 0.00 C ATOM 239 O CYS A 19 0.134 -1.200 5.017 1.00 0.00 O ATOM 240 CB CYS A 19 2.403 -1.006 2.847 1.00 0.00 C ATOM 241 SG CYS A 19 4.121 -0.849 2.256 1.00 0.00 S ATOM 0 H CYS A 19 3.041 -1.913 5.077 1.00 0.00 H new ATOM 0 HA CYS A 19 2.488 0.773 4.030 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.164 -2.061 2.984 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.723 -0.621 2.087 1.00 0.00 H new ATOM 246 N THR A 20 0.083 0.945 4.355 1.00 0.00 N ATOM 247 CA THR A 20 -1.313 1.137 4.701 1.00 0.00 C ATOM 248 C THR A 20 -2.161 1.261 3.450 1.00 0.00 C ATOM 249 O THR A 20 -1.745 1.887 2.470 1.00 0.00 O ATOM 250 CB THR A 20 -1.506 2.390 5.581 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.892 3.534 4.963 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.909 2.175 6.964 1.00 0.00 C ATOM 0 H THR A 20 0.536 1.770 3.962 1.00 0.00 H new ATOM 0 HA THR A 20 -1.632 0.262 5.268 1.00 0.00 H new ATOM 0 HB THR A 20 -2.576 2.569 5.684 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.021 3.307 4.690 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.056 3.071 7.567 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.400 1.329 7.445 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.158 1.971 6.872 1.00 0.00 H new ATOM 260 N CYS A 21 -3.341 0.662 3.481 1.00 0.00 N ATOM 261 CA CYS A 21 -4.232 0.707 2.341 1.00 0.00 C ATOM 262 C CYS A 21 -4.719 2.124 2.085 1.00 0.00 C ATOM 263 O CYS A 21 -5.315 2.769 2.948 1.00 0.00 O ATOM 264 CB CYS A 21 -5.425 -0.230 2.529 1.00 0.00 C ATOM 265 SG CYS A 21 -6.512 -0.326 1.068 1.00 0.00 S ATOM 0 H CYS A 21 -3.700 0.142 4.282 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.665 0.370 1.473 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.059 -1.229 2.766 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.010 0.106 3.385 1.00 0.00 H new ATOM 270 N SER A 22 -4.454 2.582 0.884 1.00 0.00 N ATOM 271 CA SER A 22 -4.839 3.896 0.424 1.00 0.00 C ATOM 272 C SER A 22 -5.384 3.730 -0.979 1.00 0.00 C ATOM 273 O SER A 22 -4.709 4.070 -1.951 1.00 0.00 O ATOM 274 CB SER A 22 -3.627 4.825 0.429 1.00 0.00 C ATOM 275 OG SER A 22 -2.856 4.622 1.603 1.00 0.00 O ATOM 0 H SER A 22 -3.952 2.038 0.182 1.00 0.00 H new ATOM 0 HA SER A 22 -5.593 4.338 1.075 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.014 4.639 -0.453 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.956 5.863 0.376 1.00 0.00 H new ATOM 0 HG SER A 22 -2.481 3.717 1.596 1.00 0.00 H new ATOM 281 N TRP A 23 -6.572 3.123 -1.051 1.00 0.00 N ATOM 282 CA TRP A 23 -7.248 2.795 -2.308 1.00 0.00 C ATOM 283 C TRP A 23 -6.855 3.717 -3.457 1.00 0.00 C ATOM 284 O TRP A 23 -7.011 4.936 -3.387 1.00 0.00 O ATOM 285 CB TRP A 23 -8.766 2.829 -2.127 1.00 0.00 C ATOM 286 CG TRP A 23 -9.506 2.241 -3.293 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.571 0.921 -3.639 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.260 2.951 -4.281 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.331 0.767 -4.772 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.766 1.998 -5.185 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.563 4.299 -4.486 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.555 2.351 -6.276 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.347 4.649 -5.569 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.837 3.679 -6.451 1.00 0.00 C ATOM 0 H TRP A 23 -7.099 2.842 -0.224 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.925 1.788 -2.572 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.031 2.283 -1.222 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.087 3.861 -1.982 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -9.094 0.116 -3.100 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.538 -0.120 -5.231 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.191 5.055 -3.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.931 1.604 -6.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.586 5.689 -5.738 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.450 3.984 -7.286 1.00 0.00 H new ATOM 305 N PRO A 24 -6.321 3.120 -4.528 1.00 0.00 N ATOM 306 CA PRO A 24 -6.130 1.685 -4.632 1.00 0.00 C ATOM 307 C PRO A 24 -4.677 1.224 -4.429 1.00 0.00 C ATOM 308 O PRO A 24 -4.265 0.228 -5.022 1.00 0.00 O ATOM 309 CB PRO A 24 -6.551 1.455 -6.084 1.00 0.00 C ATOM 310 CG PRO A 24 -6.202 2.735 -6.806 1.00 0.00 C ATOM 311 CD PRO A 24 -5.880 3.776 -5.753 1.00 0.00 C ATOM 0 HA PRO A 24 -6.680 1.134 -3.869 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.025 0.603 -6.516 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.617 1.241 -6.155 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.350 2.582 -7.468 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.034 3.064 -7.429 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.817 4.014 -5.727 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.412 4.711 -5.929 1.00 0.00 H new ATOM 319 N ILE A 25 -3.893 1.932 -3.613 1.00 0.00 N ATOM 320 CA ILE A 25 -2.489 1.549 -3.403 1.00 0.00 C ATOM 321 C ILE A 25 -2.108 1.514 -1.925 1.00 0.00 C ATOM 322 O ILE A 25 -2.769 2.109 -1.088 1.00 0.00 O ATOM 323 CB ILE A 25 -1.522 2.527 -4.111 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.495 3.872 -3.368 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.914 2.715 -5.572 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.719 4.955 -4.085 1.00 0.00 C ATOM 0 H ILE A 25 -4.195 2.757 -3.095 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.397 0.549 -3.826 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.518 2.102 -4.091 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.519 4.213 -3.217 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.060 3.721 -2.380 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.220 3.407 -6.049 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.878 1.754 -6.085 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.925 3.119 -5.628 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.747 5.873 -3.497 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.316 4.637 -4.213 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.166 5.137 -5.062 1.00 0.00 H new ATOM 338 N CYS A 26 -1.017 0.832 -1.620 1.00 0.00 N ATOM 339 CA CYS A 26 -0.527 0.749 -0.253 1.00 0.00 C ATOM 340 C CYS A 26 0.642 1.716 -0.061 1.00 0.00 C ATOM 341 O CYS A 26 1.538 1.787 -0.905 1.00 0.00 O ATOM 342 CB CYS A 26 -0.096 -0.680 0.075 1.00 0.00 C ATOM 343 SG CYS A 26 -1.428 -1.909 -0.089 1.00 0.00 S ATOM 0 H CYS A 26 -0.452 0.326 -2.302 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.332 1.028 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.727 -0.961 -0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.287 -0.708 1.095 1.00 0.00 H new ATOM 348 N LYS A 27 0.627 2.466 1.037 1.00 0.00 N ATOM 349 CA LYS A 27 1.689 3.432 1.312 1.00 0.00 C ATOM 350 C LYS A 27 2.345 3.162 2.668 1.00 0.00 C ATOM 351 O LYS A 27 1.667 3.030 3.688 1.00 0.00 O ATOM 352 CB LYS A 27 1.135 4.864 1.272 1.00 0.00 C ATOM 353 CG LYS A 27 0.192 5.192 2.416 1.00 0.00 C ATOM 354 CD LYS A 27 -0.360 6.603 2.317 1.00 0.00 C ATOM 355 CE LYS A 27 -1.178 6.960 3.549 1.00 0.00 C ATOM 356 NZ LYS A 27 -2.221 5.938 3.841 1.00 0.00 N ATOM 0 H LYS A 27 -0.103 2.425 1.748 1.00 0.00 H new ATOM 0 HA LYS A 27 2.448 3.322 0.538 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.969 5.566 1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.611 5.014 0.328 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.633 4.480 2.420 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.718 5.075 3.363 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.461 7.311 2.205 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.982 6.692 1.426 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.515 7.057 4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.652 7.930 3.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.956 6.355 4.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.650 5.615 2.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.787 5.129 4.329 1.00 0.00 H new ATOM 370 N ARG A 28 3.665 3.102 2.669 1.00 0.00 N ATOM 371 CA ARG A 28 4.425 2.872 3.887 1.00 0.00 C ATOM 372 C ARG A 28 5.048 4.172 4.342 1.00 0.00 C ATOM 373 O ARG A 28 5.635 4.894 3.540 1.00 0.00 O ATOM 374 CB ARG A 28 5.511 1.830 3.656 1.00 0.00 C ATOM 375 CG ARG A 28 6.394 1.567 4.863 1.00 0.00 C ATOM 376 CD ARG A 28 7.405 0.471 4.574 1.00 0.00 C ATOM 377 NE ARG A 28 8.244 0.785 3.417 1.00 0.00 N ATOM 378 CZ ARG A 28 9.112 -0.069 2.873 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.241 -1.293 3.373 1.00 0.00 N ATOM 380 NH2 ARG A 28 9.843 0.300 1.825 1.00 0.00 N ATOM 0 H ARG A 28 4.238 3.210 1.832 1.00 0.00 H new ATOM 0 HA ARG A 28 3.751 2.498 4.657 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.041 0.894 3.354 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.138 2.154 2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.916 2.483 5.142 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.776 1.280 5.714 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.037 0.322 5.449 1.00 0.00 H new ATOM 0 HD3 ARG A 28 6.880 -0.468 4.396 1.00 0.00 H new ATOM 0 HE ARG A 28 8.160 1.713 3.002 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.676 -1.579 4.173 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.905 -1.946 2.957 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.740 1.237 1.436 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.506 -0.354 1.410 1.00 0.00 H new ATOM 394 N ASN A 29 4.900 4.462 5.622 1.00 0.00 N ATOM 395 CA ASN A 29 5.430 5.692 6.219 1.00 0.00 C ATOM 396 C ASN A 29 4.914 6.918 5.469 1.00 0.00 C ATOM 397 O ASN A 29 5.602 7.930 5.355 1.00 0.00 O ATOM 398 CB ASN A 29 6.965 5.687 6.224 1.00 0.00 C ATOM 399 CG ASN A 29 7.548 4.722 7.239 1.00 0.00 C ATOM 400 OD1 ASN A 29 7.298 3.520 7.190 1.00 0.00 O ATOM 401 ND2 ASN A 29 8.333 5.245 8.169 1.00 0.00 N ATOM 0 H ASN A 29 4.411 3.858 6.283 1.00 0.00 H new ATOM 0 HA ASN A 29 5.083 5.737 7.251 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.326 5.423 5.230 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.326 6.693 6.437 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.754 4.644 8.878 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.517 6.248 8.176 1.00 0.00 H new