USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 170 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 17 SER OG : rot 180:sc= -0.664 USER MOD Set 1.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -76:sc= -0.656 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0717 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 15:sc= 0.104 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 1.246 -6.465 -2.110 1.00 0.00 N ATOM 22 CA CYS A 2 0.025 -6.769 -1.373 1.00 0.00 C ATOM 23 C CYS A 2 -1.126 -7.048 -2.335 1.00 0.00 C ATOM 24 O CYS A 2 -1.636 -6.140 -2.990 1.00 0.00 O ATOM 25 CB CYS A 2 -0.339 -5.613 -0.437 1.00 0.00 C ATOM 26 SG CYS A 2 -0.535 -4.005 -1.273 1.00 0.00 S ATOM 0 HA CYS A 2 0.202 -7.662 -0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.268 -5.857 0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.434 -5.521 0.326 1.00 0.00 H new ATOM 31 N ASP A 3 -1.527 -8.312 -2.419 1.00 0.00 N ATOM 32 CA ASP A 3 -2.613 -8.711 -3.305 1.00 0.00 C ATOM 33 C ASP A 3 -3.306 -9.964 -2.784 1.00 0.00 C ATOM 34 O ASP A 3 -2.746 -11.060 -2.833 1.00 0.00 O ATOM 35 CB ASP A 3 -2.079 -8.955 -4.718 1.00 0.00 C ATOM 36 CG ASP A 3 -3.107 -9.604 -5.623 1.00 0.00 C ATOM 37 OD1 ASP A 3 -3.931 -8.870 -6.207 1.00 0.00 O ATOM 38 OD2 ASP A 3 -3.086 -10.847 -5.748 1.00 0.00 O ATOM 0 H ASP A 3 -1.116 -9.077 -1.884 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.343 -7.902 -3.335 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.764 -8.006 -5.153 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.195 -9.590 -4.664 1.00 0.00 H new ATOM 43 N ALA A 4 -4.526 -9.793 -2.283 1.00 0.00 N ATOM 44 CA ALA A 4 -5.301 -10.907 -1.748 1.00 0.00 C ATOM 45 C ALA A 4 -4.543 -11.610 -0.626 1.00 0.00 C ATOM 46 O ALA A 4 -4.597 -12.833 -0.498 1.00 0.00 O ATOM 47 CB ALA A 4 -5.647 -11.892 -2.856 1.00 0.00 C ATOM 0 H ALA A 4 -5.000 -8.891 -2.237 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.227 -10.509 -1.333 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.225 -12.718 -2.441 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.235 -11.386 -3.622 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.729 -12.278 -3.299 1.00 0.00 H new ATOM 53 N ALA A 5 -3.837 -10.826 0.183 1.00 0.00 N ATOM 54 CA ALA A 5 -3.066 -11.369 1.295 1.00 0.00 C ATOM 55 C ALA A 5 -2.909 -10.340 2.409 1.00 0.00 C ATOM 56 O ALA A 5 -2.746 -10.695 3.577 1.00 0.00 O ATOM 57 CB ALA A 5 -1.701 -11.835 0.809 1.00 0.00 C ATOM 0 H ALA A 5 -3.783 -9.812 0.089 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.609 -12.223 1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.134 -12.238 1.648 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.829 -12.609 0.052 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.161 -10.992 0.378 1.00 0.00 H new ATOM 63 N THR A 6 -2.960 -9.064 2.041 1.00 0.00 N ATOM 64 CA THR A 6 -2.823 -7.982 3.008 1.00 0.00 C ATOM 65 C THR A 6 -4.145 -7.246 3.201 1.00 0.00 C ATOM 66 O THR A 6 -4.623 -7.093 4.326 1.00 0.00 O ATOM 67 CB THR A 6 -1.743 -6.973 2.570 1.00 0.00 C ATOM 68 OG1 THR A 6 -0.470 -7.624 2.480 1.00 0.00 O ATOM 69 CG2 THR A 6 -1.655 -5.811 3.550 1.00 0.00 C ATOM 0 H THR A 6 -3.095 -8.754 1.079 1.00 0.00 H new ATOM 0 HA THR A 6 -2.524 -8.436 3.953 1.00 0.00 H new ATOM 0 HB THR A 6 -2.021 -6.582 1.591 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.210 -6.976 2.200 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.886 -5.113 3.219 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.616 -5.298 3.594 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.400 -6.189 4.540 1.00 0.00 H new ATOM 77 N ILE A 7 -4.727 -6.790 2.095 1.00 0.00 N ATOM 78 CA ILE A 7 -5.992 -6.064 2.131 1.00 0.00 C ATOM 79 C ILE A 7 -5.869 -4.785 2.955 1.00 0.00 C ATOM 80 O ILE A 7 -6.081 -4.789 4.168 1.00 0.00 O ATOM 81 CB ILE A 7 -7.131 -6.931 2.708 1.00 0.00 C ATOM 82 CG1 ILE A 7 -7.308 -8.201 1.873 1.00 0.00 C ATOM 83 CG2 ILE A 7 -8.432 -6.140 2.758 1.00 0.00 C ATOM 84 CD1 ILE A 7 -7.509 -9.448 2.706 1.00 0.00 C ATOM 0 H ILE A 7 -4.340 -6.912 1.159 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.235 -5.807 1.100 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.865 -7.219 3.725 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -8.164 -8.074 1.211 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.431 -8.335 1.239 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.224 -6.767 3.167 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.300 -5.263 3.391 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -8.704 -5.823 1.751 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -7.628 -10.309 2.049 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.642 -9.599 3.350 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.402 -9.335 3.321 1.00 0.00 H new ATOM 96 N CYS A 8 -5.532 -3.690 2.282 1.00 0.00 N ATOM 97 CA CYS A 8 -5.389 -2.398 2.941 1.00 0.00 C ATOM 98 C CYS A 8 -6.755 -1.726 3.084 1.00 0.00 C ATOM 99 O CYS A 8 -7.720 -2.151 2.449 1.00 0.00 O ATOM 100 CB CYS A 8 -4.438 -1.503 2.140 1.00 0.00 C ATOM 101 SG CYS A 8 -2.712 -1.541 2.726 1.00 0.00 S ATOM 0 H CYS A 8 -5.353 -3.672 1.278 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.971 -2.553 3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.462 -1.809 1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.802 -0.476 2.180 1.00 0.00 H new ATOM 106 N PRO A 9 -6.864 -0.672 3.921 1.00 0.00 N ATOM 107 CA PRO A 9 -8.129 0.039 4.130 1.00 0.00 C ATOM 108 C PRO A 9 -8.892 0.261 2.828 1.00 0.00 C ATOM 109 O PRO A 9 -8.315 0.675 1.822 1.00 0.00 O ATOM 110 CB PRO A 9 -7.676 1.367 4.731 1.00 0.00 C ATOM 111 CG PRO A 9 -6.445 1.022 5.495 1.00 0.00 C ATOM 112 CD PRO A 9 -5.771 -0.089 4.730 1.00 0.00 C ATOM 0 HA PRO A 9 -8.821 -0.518 4.762 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.470 2.105 3.956 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.442 1.792 5.380 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.788 1.887 5.585 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.692 0.703 6.508 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.965 0.290 4.101 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.332 -0.827 5.401 1.00 0.00 H new ATOM 120 N ASP A 10 -10.190 -0.031 2.854 1.00 0.00 N ATOM 121 CA ASP A 10 -11.039 0.121 1.676 1.00 0.00 C ATOM 122 C ASP A 10 -10.876 1.502 1.049 1.00 0.00 C ATOM 123 O ASP A 10 -11.133 2.521 1.691 1.00 0.00 O ATOM 124 CB ASP A 10 -12.505 -0.114 2.044 1.00 0.00 C ATOM 125 CG ASP A 10 -13.395 -0.231 0.821 1.00 0.00 C ATOM 126 OD1 ASP A 10 -13.139 -1.121 -0.017 1.00 0.00 O ATOM 127 OD2 ASP A 10 -14.348 0.568 0.702 1.00 0.00 O ATOM 0 H ASP A 10 -10.678 -0.375 3.681 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.728 -0.624 0.944 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -12.587 -1.024 2.638 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.856 0.707 2.669 1.00 0.00 H new ATOM 132 N GLY A 11 -10.447 1.525 -0.210 1.00 0.00 N ATOM 133 CA GLY A 11 -10.256 2.783 -0.908 1.00 0.00 C ATOM 134 C GLY A 11 -8.809 3.236 -0.908 1.00 0.00 C ATOM 135 O GLY A 11 -8.508 4.369 -1.284 1.00 0.00 O ATOM 0 H GLY A 11 -10.228 0.694 -0.759 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.600 2.679 -1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.873 3.551 -0.441 1.00 0.00 H new ATOM 139 N THR A 12 -7.911 2.351 -0.485 1.00 0.00 N ATOM 140 CA THR A 12 -6.488 2.671 -0.437 1.00 0.00 C ATOM 141 C THR A 12 -5.655 1.597 -1.129 1.00 0.00 C ATOM 142 O THR A 12 -6.028 0.424 -1.149 1.00 0.00 O ATOM 143 CB THR A 12 -5.991 2.824 1.014 1.00 0.00 C ATOM 144 OG1 THR A 12 -5.778 1.532 1.596 1.00 0.00 O ATOM 145 CG2 THR A 12 -6.990 3.605 1.854 1.00 0.00 C ATOM 0 H THR A 12 -8.143 1.409 -0.171 1.00 0.00 H new ATOM 0 HA THR A 12 -6.365 3.619 -0.960 1.00 0.00 H new ATOM 0 HB THR A 12 -5.051 3.376 0.995 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.642 1.131 1.828 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.614 3.698 2.873 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.128 4.598 1.426 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.945 3.079 1.866 1.00 0.00 H new ATOM 153 N THR A 13 -4.520 2.008 -1.687 1.00 0.00 N ATOM 154 CA THR A 13 -3.625 1.084 -2.373 1.00 0.00 C ATOM 155 C THR A 13 -2.252 1.071 -1.709 1.00 0.00 C ATOM 156 O THR A 13 -1.770 2.103 -1.243 1.00 0.00 O ATOM 157 CB THR A 13 -3.467 1.452 -3.860 1.00 0.00 C ATOM 158 OG1 THR A 13 -2.532 0.566 -4.488 1.00 0.00 O ATOM 159 CG2 THR A 13 -2.994 2.890 -4.017 1.00 0.00 C ATOM 0 H THR A 13 -4.199 2.976 -1.677 1.00 0.00 H new ATOM 0 HA THR A 13 -4.071 0.092 -2.304 1.00 0.00 H new ATOM 0 HB THR A 13 -4.441 1.353 -4.340 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.439 0.806 -5.434 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.890 3.125 -5.076 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.722 3.564 -3.565 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.031 3.012 -3.522 1.00 0.00 H new ATOM 167 N CYS A 14 -1.629 -0.103 -1.661 1.00 0.00 N ATOM 168 CA CYS A 14 -0.315 -0.242 -1.041 1.00 0.00 C ATOM 169 C CYS A 14 0.746 -0.624 -2.068 1.00 0.00 C ATOM 170 O CYS A 14 0.471 -1.349 -3.024 1.00 0.00 O ATOM 171 CB CYS A 14 -0.367 -1.287 0.077 1.00 0.00 C ATOM 172 SG CYS A 14 0.670 -2.758 -0.216 1.00 0.00 S ATOM 0 H CYS A 14 -2.011 -0.969 -2.042 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.040 0.724 -0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.055 -0.818 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.400 -1.607 0.211 1.00 0.00 H new ATOM 177 N SER A 15 1.962 -0.131 -1.854 1.00 0.00 N ATOM 178 CA SER A 15 3.079 -0.415 -2.749 1.00 0.00 C ATOM 179 C SER A 15 4.407 -0.296 -2.007 1.00 0.00 C ATOM 180 O SER A 15 4.610 0.632 -1.223 1.00 0.00 O ATOM 181 CB SER A 15 3.060 0.538 -3.945 1.00 0.00 C ATOM 182 OG SER A 15 1.926 1.386 -3.905 1.00 0.00 O ATOM 0 H SER A 15 2.200 0.470 -1.065 1.00 0.00 H new ATOM 0 HA SER A 15 2.973 -1.438 -3.112 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.968 1.141 -3.948 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.056 -0.036 -4.871 1.00 0.00 H new ATOM 0 HG SER A 15 1.939 1.986 -4.680 1.00 0.00 H new ATOM 188 N LEU A 16 5.305 -1.243 -2.255 1.00 0.00 N ATOM 189 CA LEU A 16 6.612 -1.249 -1.606 1.00 0.00 C ATOM 190 C LEU A 16 7.436 -0.032 -2.016 1.00 0.00 C ATOM 191 O LEU A 16 7.538 0.291 -3.200 1.00 0.00 O ATOM 192 CB LEU A 16 7.370 -2.533 -1.957 1.00 0.00 C ATOM 193 CG LEU A 16 8.817 -2.597 -1.459 1.00 0.00 C ATOM 194 CD1 LEU A 16 8.864 -2.586 0.061 1.00 0.00 C ATOM 195 CD2 LEU A 16 9.509 -3.837 -2.004 1.00 0.00 C ATOM 0 H LEU A 16 5.152 -2.017 -2.901 1.00 0.00 H new ATOM 0 HA LEU A 16 6.453 -1.207 -0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.824 -3.382 -1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.371 -2.650 -3.041 1.00 0.00 H new ATOM 0 HG LEU A 16 9.345 -1.715 -1.823 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.901 -2.632 0.393 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.404 -1.670 0.433 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.320 -3.448 0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.537 -3.869 -1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.978 -4.727 -1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.509 -3.804 -3.094 1.00 0.00 H new ATOM 207 N SER A 17 8.027 0.632 -1.028 1.00 0.00 N ATOM 208 CA SER A 17 8.851 1.809 -1.278 1.00 0.00 C ATOM 209 C SER A 17 10.309 1.404 -1.491 1.00 0.00 C ATOM 210 O SER A 17 10.748 0.369 -0.989 1.00 0.00 O ATOM 211 CB SER A 17 8.745 2.789 -0.106 1.00 0.00 C ATOM 212 OG SER A 17 8.420 4.093 -0.556 1.00 0.00 O ATOM 0 H SER A 17 7.950 0.374 -0.044 1.00 0.00 H new ATOM 0 HA SER A 17 8.488 2.299 -2.182 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.984 2.443 0.593 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.690 2.814 0.437 1.00 0.00 H new ATOM 0 HG SER A 17 8.357 4.698 0.212 1.00 0.00 H new ATOM 218 N PRO A 18 11.082 2.212 -2.241 1.00 0.00 N ATOM 219 CA PRO A 18 12.495 1.921 -2.511 1.00 0.00 C ATOM 220 C PRO A 18 13.311 1.781 -1.231 1.00 0.00 C ATOM 221 O PRO A 18 14.433 1.274 -1.250 1.00 0.00 O ATOM 222 CB PRO A 18 12.976 3.132 -3.324 1.00 0.00 C ATOM 223 CG PRO A 18 11.942 4.187 -3.118 1.00 0.00 C ATOM 224 CD PRO A 18 10.648 3.463 -2.882 1.00 0.00 C ATOM 0 HA PRO A 18 12.616 0.973 -3.035 1.00 0.00 H new ATOM 0 HB2 PRO A 18 13.955 3.470 -2.983 1.00 0.00 H new ATOM 0 HB3 PRO A 18 13.076 2.881 -4.380 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.195 4.820 -2.267 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.871 4.838 -3.989 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.977 4.034 -2.240 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.115 3.275 -3.814 1.00 0.00 H new ATOM 232 N TYR A 19 12.739 2.231 -0.118 1.00 0.00 N ATOM 233 CA TYR A 19 13.411 2.153 1.174 1.00 0.00 C ATOM 234 C TYR A 19 13.111 0.825 1.862 1.00 0.00 C ATOM 235 O TYR A 19 13.945 0.291 2.593 1.00 0.00 O ATOM 236 CB TYR A 19 12.977 3.314 2.071 1.00 0.00 C ATOM 237 CG TYR A 19 13.374 4.674 1.540 1.00 0.00 C ATOM 238 CD1 TYR A 19 14.707 5.064 1.499 1.00 0.00 C ATOM 239 CD2 TYR A 19 12.414 5.568 1.083 1.00 0.00 C ATOM 240 CE1 TYR A 19 15.072 6.306 1.016 1.00 0.00 C ATOM 241 CE2 TYR A 19 12.772 6.812 0.598 1.00 0.00 C ATOM 242 CZ TYR A 19 14.101 7.176 0.567 1.00 0.00 C ATOM 243 OH TYR A 19 14.461 8.414 0.085 1.00 0.00 O ATOM 0 H TYR A 19 11.811 2.654 -0.085 1.00 0.00 H new ATOM 0 HA TYR A 19 14.485 2.220 1.001 1.00 0.00 H new ATOM 0 HB2 TYR A 19 11.894 3.283 2.192 1.00 0.00 H new ATOM 0 HB3 TYR A 19 13.412 3.179 3.061 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.470 4.385 1.850 1.00 0.00 H new ATOM 0 HD2 TYR A 19 11.372 5.287 1.107 1.00 0.00 H new ATOM 0 HE1 TYR A 19 16.113 6.594 0.990 1.00 0.00 H new ATOM 0 HE2 TYR A 19 12.014 7.495 0.245 1.00 0.00 H new ATOM 0 HH TYR A 19 13.658 8.903 -0.192 1.00 0.00 H new ATOM 253 N GLY A 20 11.914 0.296 1.619 1.00 0.00 N ATOM 254 CA GLY A 20 11.524 -0.967 2.219 1.00 0.00 C ATOM 255 C GLY A 20 10.371 -0.825 3.193 1.00 0.00 C ATOM 256 O GLY A 20 10.413 -1.371 4.296 1.00 0.00 O ATOM 0 H GLY A 20 11.208 0.720 1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 20 11.244 -1.667 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.381 -1.397 2.738 1.00 0.00 H new ATOM 260 N VAL A 21 9.336 -0.093 2.788 1.00 0.00 N ATOM 261 CA VAL A 21 8.168 0.112 3.640 1.00 0.00 C ATOM 262 C VAL A 21 6.872 -0.091 2.864 1.00 0.00 C ATOM 263 O VAL A 21 6.810 0.158 1.660 1.00 0.00 O ATOM 264 CB VAL A 21 8.151 1.524 4.261 1.00 0.00 C ATOM 265 CG1 VAL A 21 7.405 1.511 5.586 1.00 0.00 C ATOM 266 CG2 VAL A 21 9.565 2.054 4.444 1.00 0.00 C ATOM 0 H VAL A 21 9.282 0.366 1.879 1.00 0.00 H new ATOM 0 HA VAL A 21 8.239 -0.629 4.436 1.00 0.00 H new ATOM 0 HB VAL A 21 7.628 2.192 3.577 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.402 2.514 6.012 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.379 1.183 5.422 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.899 0.826 6.275 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.526 3.051 4.883 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.121 1.388 5.104 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.063 2.104 3.476 1.00 0.00 H new ATOM 276 N TRP A 22 5.835 -0.534 3.568 1.00 0.00 N ATOM 277 CA TRP A 22 4.530 -0.762 2.958 1.00 0.00 C ATOM 278 C TRP A 22 3.493 0.176 3.568 1.00 0.00 C ATOM 279 O TRP A 22 3.309 0.199 4.785 1.00 0.00 O ATOM 280 CB TRP A 22 4.093 -2.215 3.156 1.00 0.00 C ATOM 281 CG TRP A 22 5.005 -3.211 2.505 1.00 0.00 C ATOM 282 CD1 TRP A 22 6.127 -3.770 3.046 1.00 0.00 C ATOM 283 CD2 TRP A 22 4.871 -3.769 1.193 1.00 0.00 C ATOM 284 NE1 TRP A 22 6.699 -4.642 2.151 1.00 0.00 N ATOM 285 CE2 TRP A 22 5.947 -4.658 1.006 1.00 0.00 C ATOM 286 CE3 TRP A 22 3.946 -3.605 0.158 1.00 0.00 C ATOM 287 CZ2 TRP A 22 6.121 -5.379 -0.174 1.00 0.00 C ATOM 288 CZ3 TRP A 22 4.121 -4.320 -1.012 1.00 0.00 C ATOM 289 CH2 TRP A 22 5.200 -5.198 -1.169 1.00 0.00 C ATOM 0 H TRP A 22 5.874 -0.743 4.566 1.00 0.00 H new ATOM 0 HA TRP A 22 4.610 -0.561 1.890 1.00 0.00 H new ATOM 0 HB2 TRP A 22 4.040 -2.427 4.224 1.00 0.00 H new ATOM 0 HB3 TRP A 22 3.087 -2.341 2.756 1.00 0.00 H new ATOM 0 HD1 TRP A 22 6.509 -3.558 4.034 1.00 0.00 H new ATOM 0 HE1 TRP A 22 7.545 -5.188 2.313 1.00 0.00 H new ATOM 0 HE3 TRP A 22 3.109 -2.931 0.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 6.953 -6.056 -0.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 3.413 -4.199 -1.819 1.00 0.00 H new ATOM 0 HH2 TRP A 22 5.307 -5.744 -2.095 1.00 0.00 H new ATOM 300 N TYR A 23 2.820 0.953 2.725 1.00 0.00 N ATOM 301 CA TYR A 23 1.811 1.892 3.203 1.00 0.00 C ATOM 302 C TYR A 23 0.710 2.102 2.169 1.00 0.00 C ATOM 303 O TYR A 23 0.966 2.108 0.965 1.00 0.00 O ATOM 304 CB TYR A 23 2.461 3.232 3.551 1.00 0.00 C ATOM 305 CG TYR A 23 3.226 3.853 2.403 1.00 0.00 C ATOM 306 CD1 TYR A 23 4.570 3.563 2.199 1.00 0.00 C ATOM 307 CD2 TYR A 23 2.605 4.731 1.523 1.00 0.00 C ATOM 308 CE1 TYR A 23 5.272 4.130 1.152 1.00 0.00 C ATOM 309 CE2 TYR A 23 3.300 5.302 0.474 1.00 0.00 C ATOM 310 CZ TYR A 23 4.633 4.998 0.293 1.00 0.00 C ATOM 311 OH TYR A 23 5.329 5.564 -0.751 1.00 0.00 O ATOM 0 H TYR A 23 2.954 0.952 1.714 1.00 0.00 H new ATOM 0 HA TYR A 23 1.357 1.466 4.098 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.688 3.927 3.879 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.139 3.089 4.393 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.074 2.883 2.870 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.561 4.971 1.661 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.316 3.894 1.008 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.802 5.983 -0.201 1.00 0.00 H new ATOM 0 HH TYR A 23 4.733 6.150 -1.262 1.00 0.00 H new ATOM 321 N CYS A 24 -0.517 2.281 2.652 1.00 0.00 N ATOM 322 CA CYS A 24 -1.664 2.500 1.778 1.00 0.00 C ATOM 323 C CYS A 24 -2.281 3.873 2.034 1.00 0.00 C ATOM 324 O CYS A 24 -2.504 4.259 3.183 1.00 0.00 O ATOM 325 CB CYS A 24 -2.712 1.404 1.989 1.00 0.00 C ATOM 326 SG CYS A 24 -2.396 0.337 3.432 1.00 0.00 S ATOM 0 H CYS A 24 -0.742 2.278 3.647 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.319 2.462 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.691 1.870 2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.757 0.783 1.095 1.00 0.00 H new ATOM 331 N SER A 25 -2.550 4.610 0.959 1.00 0.00 N ATOM 332 CA SER A 25 -3.135 5.943 1.073 1.00 0.00 C ATOM 333 C SER A 25 -4.509 6.003 0.407 1.00 0.00 C ATOM 334 O SER A 25 -4.701 5.473 -0.687 1.00 0.00 O ATOM 335 CB SER A 25 -2.207 6.984 0.444 1.00 0.00 C ATOM 336 OG SER A 25 -1.216 7.407 1.364 1.00 0.00 O ATOM 0 H SER A 25 -2.373 4.307 0.001 1.00 0.00 H new ATOM 0 HA SER A 25 -3.259 6.164 2.133 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.730 6.563 -0.441 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.791 7.843 0.113 1.00 0.00 H new ATOM 0 HG SER A 25 -0.635 8.071 0.937 1.00 0.00 H new ATOM 342 N PRO A 26 -5.488 6.656 1.062 1.00 0.00 N ATOM 343 CA PRO A 26 -6.845 6.787 0.531 1.00 0.00 C ATOM 344 C PRO A 26 -6.965 7.920 -0.482 1.00 0.00 C ATOM 345 O PRO A 26 -8.050 8.193 -0.996 1.00 0.00 O ATOM 346 CB PRO A 26 -7.665 7.098 1.779 1.00 0.00 C ATOM 347 CG PRO A 26 -6.731 7.859 2.656 1.00 0.00 C ATOM 348 CD PRO A 26 -5.349 7.321 2.375 1.00 0.00 C ATOM 0 HA PRO A 26 -7.169 5.895 -0.006 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.550 7.686 1.536 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.011 6.186 2.264 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -6.783 8.927 2.444 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.992 7.730 3.706 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.608 8.120 2.342 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.028 6.620 3.146 1.00 0.00 H new ATOM 356 N PHE A 27 -5.840 8.576 -0.761 1.00 0.00 N ATOM 357 CA PHE A 27 -5.807 9.685 -1.711 1.00 0.00 C ATOM 358 C PHE A 27 -6.700 10.833 -1.249 1.00 0.00 C ATOM 359 O PHE A 27 -7.321 10.762 -0.188 1.00 0.00 O ATOM 360 CB PHE A 27 -6.240 9.213 -3.101 1.00 0.00 C ATOM 361 CG PHE A 27 -5.234 8.323 -3.772 1.00 0.00 C ATOM 362 CD1 PHE A 27 -4.123 8.863 -4.401 1.00 0.00 C ATOM 363 CD2 PHE A 27 -5.398 6.947 -3.772 1.00 0.00 C ATOM 364 CE1 PHE A 27 -3.194 8.046 -5.018 1.00 0.00 C ATOM 365 CE2 PHE A 27 -4.473 6.126 -4.388 1.00 0.00 C ATOM 366 CZ PHE A 27 -3.370 6.676 -5.012 1.00 0.00 C ATOM 0 H PHE A 27 -4.937 8.357 -0.341 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.781 10.048 -1.763 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.186 8.679 -3.016 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -6.421 10.084 -3.732 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.982 9.934 -4.409 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.258 6.512 -3.285 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.332 8.478 -5.504 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.612 5.055 -4.382 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.646 6.036 -5.494 1.00 0.00 H new ATOM 376 N SER A 28 -6.759 11.890 -2.053 1.00 0.00 N ATOM 377 CA SER A 28 -7.575 13.055 -1.728 1.00 0.00 C ATOM 378 C SER A 28 -8.168 13.672 -2.990 1.00 0.00 C ATOM 379 O SER A 28 -9.148 14.438 -2.869 1.00 0.00 O ATOM 380 CB SER A 28 -6.740 14.096 -0.982 1.00 0.00 C ATOM 381 OG SER A 28 -6.594 13.750 0.384 1.00 0.00 O ATOM 382 OXT SER A 28 -7.648 13.386 -4.089 1.00 0.00 O ATOM 0 H SER A 28 -6.251 11.964 -2.935 1.00 0.00 H new ATOM 0 HA SER A 28 -8.393 12.727 -1.086 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.757 14.179 -1.446 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.215 15.074 -1.064 1.00 0.00 H new ATOM 0 HG SER A 28 -6.857 12.815 0.515 1.00 0.00 H new