USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.177 (180deg=-0.177) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 16 THR OG1 : rot 90:sc= 1.21 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 54:sc= -1.13 USER MOD Single : A 30 ASN : amide:sc= -0.158 K(o=-0.16,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.060 -4.258 -2.723 1.00 50.41 N ATOM 2 CA GLY A 1 4.239 -5.218 -2.106 1.00 63.02 C ATOM 3 C GLY A 1 4.690 -5.421 -0.680 1.00 12.51 C ATOM 4 O GLY A 1 4.208 -6.293 0.021 1.00 73.24 O ATOM 0 H2 GLY A 1 4.751 -4.117 -3.706 1.00 50.41 H new ATOM 0 HA2 GLY A 1 3.199 -4.891 -2.127 1.00 63.02 H new ATOM 0 HA3 GLY A 1 4.288 -6.160 -2.652 1.00 63.02 H new ATOM 8 N LEU A 2 5.596 -4.548 -0.246 1.00 44.33 N ATOM 9 CA LEU A 2 6.188 -4.631 1.086 1.00 74.41 C ATOM 10 C LEU A 2 5.567 -3.549 1.974 1.00 52.53 C ATOM 11 O LEU A 2 5.633 -2.351 1.629 1.00 72.21 O ATOM 12 CB LEU A 2 7.702 -4.410 0.969 1.00 74.32 C ATOM 13 CG LEU A 2 8.547 -4.598 2.232 1.00 3.44 C ATOM 14 CD1 LEU A 2 8.522 -6.043 2.700 1.00 23.50 C ATOM 15 CD2 LEU A 2 9.977 -4.144 1.981 1.00 13.44 C ATOM 0 H LEU A 2 5.939 -3.767 -0.805 1.00 44.33 H new ATOM 0 HA LEU A 2 5.999 -5.610 1.527 1.00 74.41 H new ATOM 0 HB2 LEU A 2 8.082 -5.090 0.206 1.00 74.32 H new ATOM 0 HB3 LEU A 2 7.866 -3.396 0.603 1.00 74.32 H new ATOM 0 HG LEU A 2 8.116 -3.984 3.022 1.00 3.44 H new ATOM 0 HD11 LEU A 2 9.131 -6.145 3.598 1.00 23.50 H new ATOM 0 HD12 LEU A 2 7.496 -6.336 2.922 1.00 23.50 H new ATOM 0 HD13 LEU A 2 8.921 -6.686 1.916 1.00 23.50 H new ATOM 0 HD21 LEU A 2 10.567 -4.283 2.887 1.00 13.44 H new ATOM 0 HD22 LEU A 2 10.409 -4.733 1.172 1.00 13.44 H new ATOM 0 HD23 LEU A 2 9.981 -3.090 1.704 1.00 13.44 H new ATOM 27 N PRO A 3 4.924 -3.920 3.085 1.00 3.55 N ATOM 28 CA PRO A 3 4.285 -2.956 3.973 1.00 22.41 C ATOM 29 C PRO A 3 5.290 -2.174 4.817 1.00 1.34 C ATOM 30 O PRO A 3 5.595 -2.526 5.958 1.00 33.44 O ATOM 31 CB PRO A 3 3.374 -3.807 4.843 1.00 75.34 C ATOM 32 CG PRO A 3 4.053 -5.134 4.900 1.00 44.04 C ATOM 33 CD PRO A 3 4.753 -5.308 3.573 1.00 73.12 C ATOM 0 HA PRO A 3 3.748 -2.189 3.415 1.00 22.41 H new ATOM 0 HB2 PRO A 3 3.258 -3.377 5.838 1.00 75.34 H new ATOM 0 HB3 PRO A 3 2.376 -3.889 4.413 1.00 75.34 H new ATOM 0 HG2 PRO A 3 4.766 -5.171 5.724 1.00 44.04 H new ATOM 0 HG3 PRO A 3 3.331 -5.934 5.067 1.00 44.04 H new ATOM 0 HD2 PRO A 3 5.712 -5.813 3.689 1.00 73.12 H new ATOM 0 HD3 PRO A 3 4.159 -5.906 2.882 1.00 73.12 H new ATOM 41 N VAL A 4 5.860 -1.176 4.203 1.00 53.11 N ATOM 42 CA VAL A 4 6.813 -0.282 4.848 1.00 42.01 C ATOM 43 C VAL A 4 6.416 1.147 4.566 1.00 53.20 C ATOM 44 O VAL A 4 7.222 2.073 4.647 1.00 62.20 O ATOM 45 CB VAL A 4 8.274 -0.528 4.352 1.00 73.21 C ATOM 46 CG1 VAL A 4 8.798 -1.862 4.854 1.00 53.43 C ATOM 47 CG2 VAL A 4 8.356 -0.470 2.826 1.00 2.11 C ATOM 0 H VAL A 4 5.681 -0.947 3.225 1.00 53.11 H new ATOM 0 HA VAL A 4 6.792 -0.481 5.920 1.00 42.01 H new ATOM 0 HB VAL A 4 8.898 0.267 4.759 1.00 73.21 H new ATOM 0 HG11 VAL A 4 9.817 -2.011 4.496 1.00 53.43 H new ATOM 0 HG12 VAL A 4 8.792 -1.868 5.944 1.00 53.43 H new ATOM 0 HG13 VAL A 4 8.162 -2.666 4.483 1.00 53.43 H new ATOM 0 HG21 VAL A 4 9.384 -0.645 2.510 1.00 2.11 H new ATOM 0 HG22 VAL A 4 7.710 -1.236 2.398 1.00 2.11 H new ATOM 0 HG23 VAL A 4 8.032 0.512 2.481 1.00 2.11 H new ATOM 57 N CYS A 5 5.161 1.326 4.251 1.00 64.20 N ATOM 58 CA CYS A 5 4.664 2.627 3.920 1.00 15.31 C ATOM 59 C CYS A 5 3.945 3.229 5.098 1.00 13.12 C ATOM 60 O CYS A 5 3.858 4.438 5.240 1.00 51.11 O ATOM 61 CB CYS A 5 3.761 2.550 2.707 1.00 55.53 C ATOM 62 SG CYS A 5 4.591 1.876 1.228 1.00 54.12 S ATOM 0 H CYS A 5 4.465 0.582 4.218 1.00 64.20 H new ATOM 0 HA CYS A 5 5.505 3.275 3.674 1.00 15.31 H new ATOM 0 HB2 CYS A 5 2.897 1.929 2.945 1.00 55.53 H new ATOM 0 HB3 CYS A 5 3.384 3.547 2.480 1.00 55.53 H new ATOM 67 N GLY A 6 3.410 2.367 5.915 1.00 22.34 N ATOM 68 CA GLY A 6 2.725 2.753 7.120 1.00 64.15 C ATOM 69 C GLY A 6 1.307 3.199 6.887 1.00 44.45 C ATOM 70 O GLY A 6 0.520 3.329 7.830 1.00 34.54 O ATOM 0 H GLY A 6 3.437 1.359 5.762 1.00 22.34 H new ATOM 0 HA2 GLY A 6 2.724 1.912 7.813 1.00 64.15 H new ATOM 0 HA3 GLY A 6 3.278 3.561 7.600 1.00 64.15 H new ATOM 74 N GLU A 7 0.961 3.391 5.650 1.00 44.42 N ATOM 75 CA GLU A 7 -0.352 3.866 5.317 1.00 51.25 C ATOM 76 C GLU A 7 -1.167 2.780 4.652 1.00 72.42 C ATOM 77 O GLU A 7 -0.664 1.684 4.332 1.00 11.33 O ATOM 78 CB GLU A 7 -0.309 5.110 4.419 1.00 34.34 C ATOM 79 CG GLU A 7 0.200 4.847 3.023 1.00 41.25 C ATOM 80 CD GLU A 7 0.165 6.075 2.150 1.00 24.25 C ATOM 81 OE1 GLU A 7 1.139 6.851 2.145 1.00 33.32 O ATOM 82 OE2 GLU A 7 -0.832 6.300 1.474 1.00 61.22 O ATOM 0 H GLU A 7 1.571 3.226 4.850 1.00 44.42 H new ATOM 0 HA GLU A 7 -0.830 4.148 6.255 1.00 51.25 H new ATOM 0 HB2 GLU A 7 -1.312 5.533 4.355 1.00 34.34 H new ATOM 0 HB3 GLU A 7 0.325 5.862 4.889 1.00 34.34 H new ATOM 0 HG2 GLU A 7 1.223 4.474 3.078 1.00 41.25 H new ATOM 0 HG3 GLU A 7 -0.401 4.062 2.563 1.00 41.25 H new ATOM 89 N THR A 8 -2.375 3.114 4.388 1.00 71.23 N ATOM 90 CA THR A 8 -3.330 2.234 3.831 1.00 70.32 C ATOM 91 C THR A 8 -3.959 2.867 2.620 1.00 20.45 C ATOM 92 O THR A 8 -3.861 4.074 2.416 1.00 14.40 O ATOM 93 CB THR A 8 -4.424 1.905 4.861 1.00 1.23 C ATOM 94 OG1 THR A 8 -4.840 3.105 5.552 1.00 42.42 O ATOM 95 CG2 THR A 8 -3.952 0.868 5.854 1.00 30.13 C ATOM 0 H THR A 8 -2.741 4.050 4.562 1.00 71.23 H new ATOM 0 HA THR A 8 -2.826 1.311 3.543 1.00 70.32 H new ATOM 0 HB THR A 8 -5.276 1.491 4.322 1.00 1.23 H new ATOM 0 HG1 THR A 8 -5.538 2.882 6.203 1.00 42.42 H new ATOM 0 HG21 THR A 8 -4.749 0.658 6.568 1.00 30.13 H new ATOM 0 HG22 THR A 8 -3.688 -0.048 5.326 1.00 30.13 H new ATOM 0 HG23 THR A 8 -3.078 1.245 6.386 1.00 30.13 H new ATOM 103 N CYS A 9 -4.583 2.075 1.834 1.00 44.54 N ATOM 104 CA CYS A 9 -5.258 2.536 0.688 1.00 15.10 C ATOM 105 C CYS A 9 -6.658 1.995 0.698 1.00 12.44 C ATOM 106 O CYS A 9 -6.915 0.933 0.195 1.00 44.20 O ATOM 107 CB CYS A 9 -4.515 2.141 -0.590 1.00 11.32 C ATOM 108 SG CYS A 9 -4.034 0.377 -0.654 1.00 74.33 S ATOM 0 H CYS A 9 -4.639 1.066 1.974 1.00 44.54 H new ATOM 0 HA CYS A 9 -5.295 3.625 0.705 1.00 15.10 H new ATOM 0 HB2 CYS A 9 -5.146 2.367 -1.450 1.00 11.32 H new ATOM 0 HB3 CYS A 9 -3.619 2.755 -0.682 1.00 11.32 H new ATOM 113 N VAL A 10 -7.558 2.696 1.337 1.00 61.03 N ATOM 114 CA VAL A 10 -8.925 2.229 1.401 1.00 2.32 C ATOM 115 C VAL A 10 -9.594 2.537 0.071 1.00 60.21 C ATOM 116 O VAL A 10 -10.413 1.764 -0.432 1.00 0.32 O ATOM 117 CB VAL A 10 -9.705 2.880 2.569 1.00 34.02 C ATOM 118 CG1 VAL A 10 -11.086 2.257 2.720 1.00 75.32 C ATOM 119 CG2 VAL A 10 -8.918 2.774 3.870 1.00 71.15 C ATOM 0 H VAL A 10 -7.377 3.579 1.815 1.00 61.03 H new ATOM 0 HA VAL A 10 -8.927 1.155 1.588 1.00 2.32 H new ATOM 0 HB VAL A 10 -9.838 3.936 2.336 1.00 34.02 H new ATOM 0 HG11 VAL A 10 -11.612 2.733 3.548 1.00 75.32 H new ATOM 0 HG12 VAL A 10 -11.652 2.400 1.800 1.00 75.32 H new ATOM 0 HG13 VAL A 10 -10.984 1.190 2.921 1.00 75.32 H new ATOM 0 HG21 VAL A 10 -9.485 3.238 4.677 1.00 71.15 H new ATOM 0 HG22 VAL A 10 -8.744 1.724 4.106 1.00 71.15 H new ATOM 0 HG23 VAL A 10 -7.961 3.284 3.759 1.00 71.15 H new ATOM 129 N GLY A 11 -9.183 3.644 -0.516 1.00 72.11 N ATOM 130 CA GLY A 11 -9.668 4.050 -1.809 1.00 33.10 C ATOM 131 C GLY A 11 -8.806 3.489 -2.922 1.00 62.01 C ATOM 132 O GLY A 11 -9.231 3.416 -4.078 1.00 31.33 O ATOM 0 H GLY A 11 -8.503 4.284 -0.105 1.00 72.11 H new ATOM 0 HA2 GLY A 11 -10.696 3.711 -1.937 1.00 33.10 H new ATOM 0 HA3 GLY A 11 -9.681 5.138 -1.870 1.00 33.10 H new ATOM 136 N GLY A 12 -7.588 3.106 -2.578 1.00 53.33 N ATOM 137 CA GLY A 12 -6.692 2.525 -3.559 1.00 34.44 C ATOM 138 C GLY A 12 -5.685 3.524 -4.080 1.00 10.32 C ATOM 139 O GLY A 12 -5.077 3.329 -5.121 1.00 32.25 O ATOM 0 H GLY A 12 -7.201 3.186 -1.637 1.00 53.33 H new ATOM 0 HA2 GLY A 12 -6.166 1.682 -3.112 1.00 34.44 H new ATOM 0 HA3 GLY A 12 -7.275 2.132 -4.392 1.00 34.44 H new ATOM 143 N THR A 13 -5.501 4.583 -3.358 1.00 71.11 N ATOM 144 CA THR A 13 -4.610 5.636 -3.753 1.00 1.54 C ATOM 145 C THR A 13 -3.701 5.977 -2.578 1.00 54.53 C ATOM 146 O THR A 13 -4.167 6.399 -1.518 1.00 72.51 O ATOM 147 CB THR A 13 -5.410 6.881 -4.143 1.00 35.42 C ATOM 148 OG1 THR A 13 -6.457 6.518 -5.071 1.00 4.34 O ATOM 149 CG2 THR A 13 -4.516 7.919 -4.789 1.00 24.01 C ATOM 0 H THR A 13 -5.969 4.746 -2.467 1.00 71.11 H new ATOM 0 HA THR A 13 -4.019 5.308 -4.608 1.00 1.54 H new ATOM 0 HB THR A 13 -5.843 7.304 -3.236 1.00 35.42 H new ATOM 0 HG1 THR A 13 -6.968 7.317 -5.317 1.00 4.34 H new ATOM 0 HG21 THR A 13 -5.109 8.794 -5.057 1.00 24.01 H new ATOM 0 HG22 THR A 13 -3.733 8.211 -4.089 1.00 24.01 H new ATOM 0 HG23 THR A 13 -4.062 7.500 -5.687 1.00 24.01 H new ATOM 157 N CYS A 14 -2.449 5.781 -2.763 1.00 44.32 N ATOM 158 CA CYS A 14 -1.474 6.005 -1.713 1.00 40.45 C ATOM 159 C CYS A 14 -0.830 7.385 -1.821 1.00 34.55 C ATOM 160 O CYS A 14 -0.749 7.969 -2.920 1.00 51.04 O ATOM 161 CB CYS A 14 -0.427 4.913 -1.764 1.00 63.20 C ATOM 162 SG CYS A 14 -1.153 3.246 -1.663 1.00 42.45 S ATOM 0 H CYS A 14 -2.049 5.459 -3.644 1.00 44.32 H new ATOM 0 HA CYS A 14 -1.986 5.972 -0.751 1.00 40.45 H new ATOM 0 HB2 CYS A 14 0.142 5.003 -2.689 1.00 63.20 H new ATOM 0 HB3 CYS A 14 0.276 5.050 -0.943 1.00 63.20 H new ATOM 167 N ASN A 15 -0.394 7.902 -0.690 1.00 71.42 N ATOM 168 CA ASN A 15 0.228 9.210 -0.612 1.00 74.14 C ATOM 169 C ASN A 15 1.728 9.111 -0.759 1.00 33.21 C ATOM 170 O ASN A 15 2.308 9.808 -1.590 1.00 52.21 O ATOM 171 CB ASN A 15 -0.127 9.918 0.710 1.00 51.25 C ATOM 172 CG ASN A 15 0.539 11.284 0.849 1.00 53.24 C ATOM 173 OD1 ASN A 15 1.631 11.414 1.416 1.00 73.54 O ATOM 174 ND2 ASN A 15 -0.096 12.305 0.337 1.00 14.44 N ATOM 0 H ASN A 15 -0.462 7.423 0.208 1.00 71.42 H new ATOM 0 HA ASN A 15 -0.162 9.804 -1.438 1.00 74.14 H new ATOM 0 HB2 ASN A 15 -1.208 10.039 0.773 1.00 51.25 H new ATOM 0 HB3 ASN A 15 0.172 9.286 1.546 1.00 51.25 H new ATOM 0 HD21 ASN A 15 0.307 13.240 0.399 1.00 14.44 H new ATOM 0 HD22 ASN A 15 -0.995 12.167 -0.125 1.00 14.44 H new ATOM 181 N THR A 16 2.349 8.276 0.078 1.00 60.00 N ATOM 182 CA THR A 16 3.794 8.061 0.063 1.00 45.51 C ATOM 183 C THR A 16 4.297 7.722 -1.358 1.00 4.01 C ATOM 184 O THR A 16 3.956 6.654 -1.908 1.00 53.14 O ATOM 185 CB THR A 16 4.196 6.945 1.059 1.00 65.31 C ATOM 186 OG1 THR A 16 3.660 7.261 2.364 1.00 33.14 O ATOM 187 CG2 THR A 16 5.712 6.829 1.170 1.00 24.34 C ATOM 0 H THR A 16 1.860 7.729 0.787 1.00 60.00 H new ATOM 0 HA THR A 16 4.268 8.991 0.376 1.00 45.51 H new ATOM 0 HB THR A 16 3.797 5.999 0.694 1.00 65.31 H new ATOM 0 HG1 THR A 16 2.767 6.867 2.455 1.00 33.14 H new ATOM 0 HG21 THR A 16 5.966 6.038 1.876 1.00 24.34 H new ATOM 0 HG22 THR A 16 6.131 6.591 0.192 1.00 24.34 H new ATOM 0 HG23 THR A 16 6.125 7.775 1.521 1.00 24.34 H new ATOM 195 N PRO A 17 5.087 8.635 -1.978 1.00 50.24 N ATOM 196 CA PRO A 17 5.590 8.434 -3.321 1.00 60.35 C ATOM 197 C PRO A 17 6.528 7.244 -3.377 1.00 23.43 C ATOM 198 O PRO A 17 7.596 7.233 -2.757 1.00 40.13 O ATOM 199 CB PRO A 17 6.312 9.740 -3.677 1.00 43.52 C ATOM 200 CG PRO A 17 6.553 10.438 -2.384 1.00 20.14 C ATOM 201 CD PRO A 17 5.546 9.915 -1.395 1.00 30.22 C ATOM 0 HA PRO A 17 4.792 8.213 -4.030 1.00 60.35 H new ATOM 0 HB2 PRO A 17 7.251 9.539 -4.193 1.00 43.52 H new ATOM 0 HB3 PRO A 17 5.706 10.352 -4.344 1.00 43.52 H new ATOM 0 HG2 PRO A 17 7.568 10.254 -2.032 1.00 20.14 H new ATOM 0 HG3 PRO A 17 6.448 11.516 -2.505 1.00 20.14 H new ATOM 0 HD2 PRO A 17 5.994 9.766 -0.413 1.00 30.22 H new ATOM 0 HD3 PRO A 17 4.718 10.612 -1.265 1.00 30.22 H new ATOM 209 N GLY A 18 6.104 6.238 -4.069 1.00 41.22 N ATOM 210 CA GLY A 18 6.861 5.041 -4.165 1.00 62.52 C ATOM 211 C GLY A 18 6.061 3.870 -3.695 1.00 22.34 C ATOM 212 O GLY A 18 6.466 2.720 -3.863 1.00 61.35 O ATOM 0 H GLY A 18 5.223 6.226 -4.582 1.00 41.22 H new ATOM 0 HA2 GLY A 18 7.172 4.884 -5.198 1.00 62.52 H new ATOM 0 HA3 GLY A 18 7.769 5.130 -3.568 1.00 62.52 H new ATOM 216 N CYS A 19 4.937 4.144 -3.093 1.00 71.11 N ATOM 217 CA CYS A 19 4.060 3.090 -2.662 1.00 72.53 C ATOM 218 C CYS A 19 2.886 2.988 -3.594 1.00 10.22 C ATOM 219 O CYS A 19 2.509 3.956 -4.258 1.00 33.32 O ATOM 220 CB CYS A 19 3.548 3.300 -1.248 1.00 22.24 C ATOM 221 SG CYS A 19 4.846 3.489 0.019 1.00 4.32 S ATOM 0 H CYS A 19 4.606 5.087 -2.890 1.00 71.11 H new ATOM 0 HA CYS A 19 4.643 2.169 -2.675 1.00 72.53 H new ATOM 0 HB2 CYS A 19 2.915 4.188 -1.234 1.00 22.24 H new ATOM 0 HB3 CYS A 19 2.916 2.454 -0.977 1.00 22.24 H new ATOM 226 N THR A 20 2.324 1.844 -3.631 1.00 72.02 N ATOM 227 CA THR A 20 1.202 1.542 -4.440 1.00 50.41 C ATOM 228 C THR A 20 0.228 0.715 -3.634 1.00 53.25 C ATOM 229 O THR A 20 0.614 0.117 -2.600 1.00 74.54 O ATOM 230 CB THR A 20 1.643 0.752 -5.689 1.00 35.41 C ATOM 231 OG1 THR A 20 2.705 -0.176 -5.353 1.00 3.04 O ATOM 232 CG2 THR A 20 2.074 1.668 -6.820 1.00 51.24 C ATOM 0 H THR A 20 2.645 1.052 -3.074 1.00 72.02 H new ATOM 0 HA THR A 20 0.727 2.468 -4.763 1.00 50.41 H new ATOM 0 HB THR A 20 0.778 0.189 -6.040 1.00 35.41 H new ATOM 0 HG1 THR A 20 2.973 -0.671 -6.155 1.00 3.04 H new ATOM 0 HG21 THR A 20 2.376 1.068 -7.679 1.00 51.24 H new ATOM 0 HG22 THR A 20 1.242 2.313 -7.103 1.00 51.24 H new ATOM 0 HG23 THR A 20 2.914 2.281 -6.492 1.00 51.24 H new ATOM 240 N CYS A 21 -1.009 0.676 -4.053 1.00 53.32 N ATOM 241 CA CYS A 21 -1.990 -0.146 -3.394 1.00 32.32 C ATOM 242 C CYS A 21 -1.901 -1.553 -3.987 1.00 3.23 C ATOM 243 O CYS A 21 -2.808 -2.025 -4.655 1.00 64.43 O ATOM 244 CB CYS A 21 -3.397 0.435 -3.581 1.00 42.43 C ATOM 245 SG CYS A 21 -4.654 -0.260 -2.473 1.00 64.01 S ATOM 0 H CYS A 21 -1.362 1.205 -4.850 1.00 53.32 H new ATOM 0 HA CYS A 21 -1.793 -0.179 -2.322 1.00 32.32 H new ATOM 0 HB2 CYS A 21 -3.354 1.513 -3.429 1.00 42.43 H new ATOM 0 HB3 CYS A 21 -3.710 0.271 -4.612 1.00 42.43 H new ATOM 250 N SER A 22 -0.754 -2.182 -3.788 1.00 54.42 N ATOM 251 CA SER A 22 -0.487 -3.494 -4.332 1.00 32.43 C ATOM 252 C SER A 22 -1.347 -4.543 -3.644 1.00 51.54 C ATOM 253 O SER A 22 -1.813 -5.487 -4.279 1.00 42.34 O ATOM 254 CB SER A 22 1.013 -3.831 -4.212 1.00 25.14 C ATOM 255 OG SER A 22 1.341 -5.085 -4.810 1.00 44.15 O ATOM 0 H SER A 22 0.016 -1.793 -3.244 1.00 54.42 H new ATOM 0 HA SER A 22 -0.747 -3.494 -5.391 1.00 32.43 H new ATOM 0 HB2 SER A 22 1.598 -3.042 -4.685 1.00 25.14 H new ATOM 0 HB3 SER A 22 1.295 -3.849 -3.159 1.00 25.14 H new ATOM 0 HG SER A 22 2.301 -5.254 -4.710 1.00 44.15 H new ATOM 261 N TRP A 23 -1.569 -4.373 -2.363 1.00 11.21 N ATOM 262 CA TRP A 23 -2.377 -5.298 -1.621 1.00 14.10 C ATOM 263 C TRP A 23 -3.406 -4.526 -0.848 1.00 53.11 C ATOM 264 O TRP A 23 -3.163 -4.132 0.289 1.00 11.10 O ATOM 265 CB TRP A 23 -1.536 -6.166 -0.667 1.00 61.03 C ATOM 266 CG TRP A 23 -0.437 -6.933 -1.341 1.00 54.22 C ATOM 267 CD1 TRP A 23 0.899 -6.679 -1.261 1.00 72.24 C ATOM 268 CD2 TRP A 23 -0.577 -8.060 -2.219 1.00 13.35 C ATOM 269 NE1 TRP A 23 1.597 -7.589 -2.014 1.00 64.05 N ATOM 270 CE2 TRP A 23 0.717 -8.441 -2.615 1.00 54.15 C ATOM 271 CE3 TRP A 23 -1.667 -8.784 -2.701 1.00 25.33 C ATOM 272 CZ2 TRP A 23 0.949 -9.509 -3.465 1.00 74.24 C ATOM 273 CZ3 TRP A 23 -1.430 -9.847 -3.551 1.00 61.35 C ATOM 274 CH2 TRP A 23 -0.132 -10.198 -3.923 1.00 33.23 C ATOM 0 H TRP A 23 -1.198 -3.597 -1.814 1.00 11.21 H new ATOM 0 HA TRP A 23 -2.860 -5.976 -2.325 1.00 14.10 H new ATOM 0 HB2 TRP A 23 -1.100 -5.525 0.099 1.00 61.03 H new ATOM 0 HB3 TRP A 23 -2.195 -6.869 -0.158 1.00 61.03 H new ATOM 0 HD1 TRP A 23 1.344 -5.878 -0.689 1.00 72.24 H new ATOM 0 HE1 TRP A 23 2.612 -7.623 -2.109 1.00 64.05 H new ATOM 0 HE3 TRP A 23 -2.675 -8.519 -2.416 1.00 25.33 H new ATOM 0 HZ2 TRP A 23 1.952 -9.786 -3.754 1.00 74.24 H new ATOM 0 HZ3 TRP A 23 -2.264 -10.416 -3.934 1.00 61.35 H new ATOM 0 HH2 TRP A 23 0.018 -11.035 -4.589 1.00 33.23 H new ATOM 285 N TRP A 24 -4.529 -4.272 -1.480 1.00 44.12 N ATOM 286 CA TRP A 24 -5.620 -3.498 -0.897 1.00 53.35 C ATOM 287 C TRP A 24 -6.094 -4.168 0.411 1.00 62.41 C ATOM 288 O TRP A 24 -6.173 -5.411 0.480 1.00 71.14 O ATOM 289 CB TRP A 24 -6.775 -3.393 -1.923 1.00 54.44 C ATOM 290 CG TRP A 24 -7.936 -2.552 -1.475 1.00 3.34 C ATOM 291 CD1 TRP A 24 -8.048 -1.199 -1.569 1.00 0.41 C ATOM 292 CD2 TRP A 24 -9.156 -3.014 -0.878 1.00 22.33 C ATOM 293 NE1 TRP A 24 -9.249 -0.787 -1.029 1.00 13.23 N ATOM 294 CE2 TRP A 24 -9.947 -1.882 -0.611 1.00 24.14 C ATOM 295 CE3 TRP A 24 -9.648 -4.277 -0.535 1.00 63.40 C ATOM 296 CZ2 TRP A 24 -11.198 -1.974 -0.021 1.00 75.33 C ATOM 297 CZ3 TRP A 24 -10.893 -4.366 0.049 1.00 40.24 C ATOM 298 CH2 TRP A 24 -11.654 -3.221 0.299 1.00 11.20 C ATOM 0 H TRP A 24 -4.721 -4.598 -2.427 1.00 44.12 H new ATOM 0 HA TRP A 24 -5.277 -2.492 -0.656 1.00 53.35 H new ATOM 0 HB2 TRP A 24 -6.382 -2.980 -2.852 1.00 54.44 H new ATOM 0 HB3 TRP A 24 -7.136 -4.397 -2.148 1.00 54.44 H new ATOM 0 HD1 TRP A 24 -7.306 -0.544 -2.002 1.00 0.41 H new ATOM 0 HE1 TRP A 24 -9.564 0.180 -0.954 1.00 13.23 H new ATOM 0 HE3 TRP A 24 -9.064 -5.165 -0.724 1.00 63.40 H new ATOM 0 HZ2 TRP A 24 -11.790 -1.093 0.178 1.00 75.33 H new ATOM 0 HZ3 TRP A 24 -11.286 -5.335 0.318 1.00 40.24 H new ATOM 0 HH2 TRP A 24 -12.627 -3.325 0.757 1.00 11.20 H new ATOM 309 N PRO A 25 -6.383 -3.394 1.474 1.00 33.22 N ATOM 310 CA PRO A 25 -6.314 -1.932 1.495 1.00 40.54 C ATOM 311 C PRO A 25 -5.021 -1.401 2.141 1.00 44.52 C ATOM 312 O PRO A 25 -5.041 -0.401 2.844 1.00 42.41 O ATOM 313 CB PRO A 25 -7.524 -1.578 2.393 1.00 21.34 C ATOM 314 CG PRO A 25 -7.897 -2.854 3.112 1.00 63.12 C ATOM 315 CD PRO A 25 -6.855 -3.877 2.757 1.00 61.11 C ATOM 0 HA PRO A 25 -6.325 -1.500 0.494 1.00 40.54 H new ATOM 0 HB2 PRO A 25 -7.266 -0.792 3.102 1.00 21.34 H new ATOM 0 HB3 PRO A 25 -8.358 -1.208 1.796 1.00 21.34 H new ATOM 0 HG2 PRO A 25 -7.930 -2.694 4.190 1.00 63.12 H new ATOM 0 HG3 PRO A 25 -8.888 -3.192 2.810 1.00 63.12 H new ATOM 0 HD2 PRO A 25 -6.055 -3.918 3.497 1.00 61.11 H new ATOM 0 HD3 PRO A 25 -7.276 -4.880 2.686 1.00 61.11 H new ATOM 323 N VAL A 26 -3.908 -2.030 1.870 1.00 31.41 N ATOM 324 CA VAL A 26 -2.636 -1.623 2.441 1.00 22.30 C ATOM 325 C VAL A 26 -1.719 -1.078 1.354 1.00 73.53 C ATOM 326 O VAL A 26 -1.588 -1.680 0.270 1.00 32.52 O ATOM 327 CB VAL A 26 -1.915 -2.824 3.127 1.00 44.24 C ATOM 328 CG1 VAL A 26 -0.568 -2.403 3.725 1.00 32.35 C ATOM 329 CG2 VAL A 26 -2.800 -3.454 4.186 1.00 12.54 C ATOM 0 H VAL A 26 -3.850 -2.838 1.250 1.00 31.41 H new ATOM 0 HA VAL A 26 -2.846 -0.853 3.183 1.00 22.30 H new ATOM 0 HB VAL A 26 -1.717 -3.571 2.358 1.00 44.24 H new ATOM 0 HG11 VAL A 26 -0.093 -3.264 4.195 1.00 32.35 H new ATOM 0 HG12 VAL A 26 0.077 -2.019 2.935 1.00 32.35 H new ATOM 0 HG13 VAL A 26 -0.729 -1.625 4.472 1.00 32.35 H new ATOM 0 HG21 VAL A 26 -2.275 -4.289 4.650 1.00 12.54 H new ATOM 0 HG22 VAL A 26 -3.043 -2.711 4.946 1.00 12.54 H new ATOM 0 HG23 VAL A 26 -3.719 -3.815 3.724 1.00 12.54 H new ATOM 339 N CYS A 27 -1.053 0.020 1.627 1.00 10.53 N ATOM 340 CA CYS A 27 -0.112 0.499 0.695 1.00 65.40 C ATOM 341 C CYS A 27 1.173 -0.147 0.991 1.00 1.33 C ATOM 342 O CYS A 27 1.578 -0.313 2.150 1.00 23.53 O ATOM 343 CB CYS A 27 0.082 1.970 0.737 1.00 42.12 C ATOM 344 SG CYS A 27 -1.379 2.942 0.327 1.00 23.01 S ATOM 0 H CYS A 27 -1.156 0.576 2.476 1.00 10.53 H new ATOM 0 HA CYS A 27 -0.489 0.264 -0.300 1.00 65.40 H new ATOM 0 HB2 CYS A 27 0.417 2.249 1.736 1.00 42.12 H new ATOM 0 HB3 CYS A 27 0.882 2.236 0.047 1.00 42.12 H new ATOM 349 N THR A 28 1.802 -0.482 -0.021 1.00 61.41 N ATOM 350 CA THR A 28 2.974 -1.259 0.020 1.00 74.11 C ATOM 351 C THR A 28 3.972 -0.714 -0.955 1.00 34.32 C ATOM 352 O THR A 28 3.612 0.088 -1.814 1.00 44.02 O ATOM 353 CB THR A 28 2.621 -2.716 -0.286 1.00 13.40 C ATOM 354 OG1 THR A 28 1.574 -2.753 -1.264 1.00 14.13 O ATOM 355 CG2 THR A 28 2.171 -3.427 0.966 1.00 23.33 C ATOM 0 H THR A 28 1.518 -0.220 -0.965 1.00 61.41 H new ATOM 0 HA THR A 28 3.422 -1.218 1.013 1.00 74.11 H new ATOM 0 HB THR A 28 3.507 -3.221 -0.672 1.00 13.40 H new ATOM 0 HG1 THR A 28 1.839 -2.226 -2.047 1.00 14.13 H new ATOM 0 HG21 THR A 28 1.924 -4.462 0.728 1.00 23.33 H new ATOM 0 HG22 THR A 28 2.972 -3.406 1.705 1.00 23.33 H new ATOM 0 HG23 THR A 28 1.291 -2.928 1.371 1.00 23.33 H new ATOM 363 N ARG A 29 5.205 -1.124 -0.836 1.00 3.32 N ATOM 364 CA ARG A 29 6.223 -0.560 -1.674 1.00 41.32 C ATOM 365 C ARG A 29 6.329 -1.345 -2.975 1.00 32.12 C ATOM 366 O ARG A 29 5.955 -0.871 -4.031 1.00 74.41 O ATOM 367 CB ARG A 29 7.567 -0.514 -0.933 1.00 44.31 C ATOM 368 CG ARG A 29 8.505 0.540 -1.471 1.00 45.51 C ATOM 369 CD ARG A 29 7.985 1.933 -1.137 1.00 22.45 C ATOM 370 NE ARG A 29 8.266 2.341 0.256 1.00 51.25 N ATOM 371 CZ ARG A 29 8.378 3.626 0.661 1.00 5.22 C ATOM 372 NH1 ARG A 29 8.432 4.607 -0.238 1.00 25.22 N ATOM 373 NH2 ARG A 29 8.509 3.911 1.952 1.00 0.21 N ATOM 0 H ARG A 29 5.524 -1.835 -0.178 1.00 3.32 H new ATOM 0 HA ARG A 29 5.949 0.465 -1.922 1.00 41.32 H new ATOM 0 HB2 ARG A 29 7.385 -0.324 0.125 1.00 44.31 H new ATOM 0 HB3 ARG A 29 8.048 -1.490 -1.004 1.00 44.31 H new ATOM 0 HG2 ARG A 29 9.499 0.404 -1.044 1.00 45.51 H new ATOM 0 HG3 ARG A 29 8.604 0.431 -2.551 1.00 45.51 H new ATOM 0 HD2 ARG A 29 8.436 2.655 -1.818 1.00 22.45 H new ATOM 0 HD3 ARG A 29 6.909 1.963 -1.307 1.00 22.45 H new ATOM 0 HE ARG A 29 8.383 1.607 0.955 1.00 51.25 H new ATOM 0 HH11 ARG A 29 8.389 4.389 -1.234 1.00 25.22 H new ATOM 0 HH12 ARG A 29 8.516 5.576 0.069 1.00 25.22 H new ATOM 0 HH21 ARG A 29 8.525 3.159 2.641 1.00 0.21 H new ATOM 0 HH22 ARG A 29 8.593 4.882 2.254 1.00 0.21 H new ATOM 387 N ASN A 30 6.783 -2.546 -2.866 1.00 64.41 N ATOM 388 CA ASN A 30 6.911 -3.463 -3.957 1.00 1.32 C ATOM 389 C ASN A 30 6.008 -4.599 -3.612 1.00 72.55 C ATOM 390 O ASN A 30 6.106 -5.704 -4.125 1.00 12.22 O ATOM 391 CB ASN A 30 8.358 -3.937 -3.997 1.00 71.12 C ATOM 392 CG ASN A 30 8.808 -4.563 -2.679 1.00 41.34 C ATOM 393 OD1 ASN A 30 9.212 -3.854 -1.761 1.00 5.13 O ATOM 394 ND2 ASN A 30 8.751 -5.858 -2.576 1.00 25.50 N ATOM 0 H ASN A 30 7.090 -2.938 -1.976 1.00 64.41 H new ATOM 0 HA ASN A 30 6.656 -3.031 -4.925 1.00 1.32 H new ATOM 0 HB2 ASN A 30 8.476 -4.665 -4.800 1.00 71.12 H new ATOM 0 HB3 ASN A 30 9.006 -3.093 -4.234 1.00 71.12 H new ATOM 0 HD21 ASN A 30 9.047 -6.315 -1.713 1.00 25.50 H new ATOM 0 HD22 ASN A 30 8.410 -6.417 -3.358 1.00 25.50 H new