USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 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 1 VAL N :NH3+ -118:sc= -1.96! (180deg=-2.54!) USER MOD Single : A 3 HIS : no HD1:sc= -2.81! C(o=-2.8!,f=-3.6!) USER MOD Single : A 8 THR OG1 : rot -172:sc= 1.68 USER MOD Single : A 14 THR OG1 : rot 130:sc= -0.134 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 18:sc= 0.713 USER MOD Single : A 19 SER OG : rot 128:sc= 0.461! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.264 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -35:sc= 0.729 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.149 5.490 2.226 1.00 0.00 N ATOM 2 CA VAL A 1 7.793 4.893 2.028 1.00 0.00 C ATOM 3 C VAL A 1 7.477 4.791 0.532 1.00 0.00 C ATOM 4 O VAL A 1 8.132 5.398 -0.291 1.00 0.00 O ATOM 5 CB VAL A 1 6.824 5.860 2.716 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.191 5.989 4.196 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.916 7.233 2.045 1.00 0.00 C ATOM 0 H1 VAL A 1 9.764 4.803 2.708 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.559 5.733 1.302 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.069 6.349 2.806 1.00 0.00 H new ATOM 0 HA VAL A 1 7.721 3.886 2.440 1.00 0.00 H new ATOM 0 HB VAL A 1 5.807 5.478 2.629 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.501 6.677 4.683 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.126 5.011 4.673 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.208 6.370 4.287 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.227 7.923 2.533 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.934 7.613 2.133 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.652 7.141 0.991 1.00 0.00 H new ATOM 19 N ILE A 2 6.483 4.026 0.175 1.00 0.00 N ATOM 20 CA ILE A 2 6.135 3.884 -1.269 1.00 0.00 C ATOM 21 C ILE A 2 4.864 4.672 -1.596 1.00 0.00 C ATOM 22 O ILE A 2 4.055 4.951 -0.733 1.00 0.00 O ATOM 23 CB ILE A 2 5.901 2.387 -1.474 1.00 0.00 C ATOM 24 CG1 ILE A 2 7.210 1.629 -1.229 1.00 0.00 C ATOM 25 CG2 ILE A 2 5.426 2.136 -2.907 1.00 0.00 C ATOM 26 CD1 ILE A 2 8.314 2.212 -2.113 1.00 0.00 C ATOM 0 H ILE A 2 5.897 3.494 0.818 1.00 0.00 H new ATOM 0 HA ILE A 2 6.921 4.271 -1.918 1.00 0.00 H new ATOM 0 HB ILE A 2 5.142 2.038 -0.774 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.494 1.703 -0.179 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.075 0.570 -1.449 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.259 1.069 -3.053 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.495 2.676 -3.082 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.185 2.484 -3.608 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.244 1.672 -1.937 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.030 2.115 -3.161 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.455 3.265 -1.871 1.00 0.00 H new ATOM 38 N HIS A 3 4.680 5.029 -2.839 1.00 0.00 N ATOM 39 CA HIS A 3 3.460 5.793 -3.227 1.00 0.00 C ATOM 40 C HIS A 3 2.852 5.200 -4.501 1.00 0.00 C ATOM 41 O HIS A 3 3.518 5.052 -5.506 1.00 0.00 O ATOM 42 CB HIS A 3 3.953 7.219 -3.482 1.00 0.00 C ATOM 43 CG HIS A 3 3.876 8.012 -2.207 1.00 0.00 C ATOM 44 ND1 HIS A 3 2.752 8.746 -1.858 1.00 0.00 N ATOM 45 CD2 HIS A 3 4.775 8.196 -1.188 1.00 0.00 C ATOM 46 CE1 HIS A 3 3.004 9.331 -0.672 1.00 0.00 C ATOM 47 NE2 HIS A 3 4.223 9.028 -0.220 1.00 0.00 N ATOM 0 H HIS A 3 5.323 4.824 -3.603 1.00 0.00 H new ATOM 0 HA HIS A 3 2.687 5.760 -2.459 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.979 7.200 -3.850 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.346 7.692 -4.254 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.762 7.761 -1.144 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.305 9.968 -0.150 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.657 9.340 0.649 1.00 0.00 H new ATOM 55 N CYS A 4 1.595 4.854 -4.463 1.00 0.00 N ATOM 56 CA CYS A 4 0.950 4.261 -5.671 1.00 0.00 C ATOM 57 C CYS A 4 -0.117 5.207 -6.228 1.00 0.00 C ATOM 58 O CYS A 4 -0.138 5.508 -7.403 1.00 0.00 O ATOM 59 CB CYS A 4 0.312 2.964 -5.175 1.00 0.00 C ATOM 60 SG CYS A 4 0.755 1.605 -6.288 1.00 0.00 S ATOM 0 H CYS A 4 0.987 4.955 -3.650 1.00 0.00 H new ATOM 0 HA CYS A 4 1.663 4.087 -6.476 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.651 2.744 -4.163 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.772 3.073 -5.131 1.00 0.00 H new ATOM 65 N ASP A 5 -1.006 5.672 -5.394 1.00 0.00 N ATOM 66 CA ASP A 5 -2.074 6.592 -5.882 1.00 0.00 C ATOM 67 C ASP A 5 -1.620 8.051 -5.764 1.00 0.00 C ATOM 68 O ASP A 5 -1.373 8.715 -6.753 1.00 0.00 O ATOM 69 CB ASP A 5 -3.270 6.327 -4.967 1.00 0.00 C ATOM 70 CG ASP A 5 -4.529 6.943 -5.581 1.00 0.00 C ATOM 71 OD1 ASP A 5 -4.792 8.102 -5.306 1.00 0.00 O ATOM 72 OD2 ASP A 5 -5.207 6.244 -6.317 1.00 0.00 O ATOM 0 H ASP A 5 -1.040 5.456 -4.398 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.315 6.422 -6.931 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.407 5.254 -4.831 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.088 6.753 -3.980 1.00 0.00 H new ATOM 77 N ALA A 6 -1.511 8.557 -4.565 1.00 0.00 N ATOM 78 CA ALA A 6 -1.078 9.974 -4.392 1.00 0.00 C ATOM 79 C ALA A 6 -1.140 10.374 -2.913 1.00 0.00 C ATOM 80 O ALA A 6 -0.222 10.966 -2.382 1.00 0.00 O ATOM 81 CB ALA A 6 -2.077 10.795 -5.210 1.00 0.00 C ATOM 0 H ALA A 6 -1.702 8.052 -3.700 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.051 10.133 -4.720 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.827 11.853 -5.134 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.034 10.486 -6.254 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.084 10.632 -4.825 1.00 0.00 H new ATOM 87 N ALA A 7 -2.218 10.057 -2.245 1.00 0.00 N ATOM 88 CA ALA A 7 -2.334 10.423 -0.803 1.00 0.00 C ATOM 89 C ALA A 7 -2.018 9.212 0.081 1.00 0.00 C ATOM 90 O ALA A 7 -1.698 9.349 1.245 1.00 0.00 O ATOM 91 CB ALA A 7 -3.791 10.852 -0.620 1.00 0.00 C ATOM 0 H ALA A 7 -3.021 9.562 -2.634 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.636 11.211 -0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.958 11.138 0.418 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.004 11.701 -1.269 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.450 10.023 -0.879 1.00 0.00 H new ATOM 97 N THR A 8 -2.104 8.029 -0.464 1.00 0.00 N ATOM 98 CA THR A 8 -1.806 6.812 0.348 1.00 0.00 C ATOM 99 C THR A 8 -0.296 6.561 0.393 1.00 0.00 C ATOM 100 O THR A 8 0.401 6.735 -0.586 1.00 0.00 O ATOM 101 CB THR A 8 -2.518 5.670 -0.379 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.921 5.788 -0.186 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.037 4.330 0.181 1.00 0.00 C ATOM 0 H THR A 8 -2.367 7.852 -1.433 1.00 0.00 H new ATOM 0 HA THR A 8 -2.141 6.912 1.381 1.00 0.00 H new ATOM 0 HB THR A 8 -2.292 5.720 -1.444 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.368 4.990 -0.537 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.544 3.516 -0.337 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.961 4.239 0.033 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.263 4.279 1.246 1.00 0.00 H new ATOM 111 N ILE A 9 0.215 6.152 1.523 1.00 0.00 N ATOM 112 CA ILE A 9 1.682 5.892 1.626 1.00 0.00 C ATOM 113 C ILE A 9 1.935 4.474 2.149 1.00 0.00 C ATOM 114 O ILE A 9 1.044 3.818 2.651 1.00 0.00 O ATOM 115 CB ILE A 9 2.211 6.930 2.627 1.00 0.00 C ATOM 116 CG1 ILE A 9 1.469 8.260 2.442 1.00 0.00 C ATOM 117 CG2 ILE A 9 3.706 7.150 2.388 1.00 0.00 C ATOM 118 CD1 ILE A 9 1.922 9.253 3.515 1.00 0.00 C ATOM 0 H ILE A 9 -0.317 5.987 2.377 1.00 0.00 H new ATOM 0 HA ILE A 9 2.177 5.971 0.658 1.00 0.00 H new ATOM 0 HB ILE A 9 2.048 6.564 3.641 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.669 8.665 1.450 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.393 8.101 2.511 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.083 7.886 3.097 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.239 6.209 2.524 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.863 7.512 1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.394 10.198 3.383 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.700 8.848 4.502 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.995 9.421 3.425 1.00 0.00 H new ATOM 130 N CYS A 10 3.145 4.000 2.039 1.00 0.00 N ATOM 131 CA CYS A 10 3.463 2.628 2.533 1.00 0.00 C ATOM 132 C CYS A 10 4.903 2.580 3.052 1.00 0.00 C ATOM 133 O CYS A 10 5.732 3.369 2.648 1.00 0.00 O ATOM 134 CB CYS A 10 3.307 1.718 1.313 1.00 0.00 C ATOM 135 SG CYS A 10 1.564 1.267 1.111 1.00 0.00 S ATOM 0 H CYS A 10 3.930 4.504 1.627 1.00 0.00 H new ATOM 0 HA CYS A 10 2.813 2.323 3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.668 2.226 0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.914 0.821 1.436 1.00 0.00 H new ATOM 140 N PRO A 11 5.151 1.650 3.931 1.00 0.00 N ATOM 141 CA PRO A 11 6.503 1.497 4.505 1.00 0.00 C ATOM 142 C PRO A 11 7.457 0.898 3.469 1.00 0.00 C ATOM 143 O PRO A 11 7.156 0.844 2.294 1.00 0.00 O ATOM 144 CB PRO A 11 6.296 0.535 5.670 1.00 0.00 C ATOM 145 CG PRO A 11 5.059 -0.236 5.321 1.00 0.00 C ATOM 146 CD PRO A 11 4.204 0.668 4.463 1.00 0.00 C ATOM 0 HA PRO A 11 6.944 2.444 4.816 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.153 -0.128 5.792 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.173 1.074 6.610 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.313 -1.150 4.785 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.523 -0.533 6.222 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.713 0.113 3.664 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.418 1.147 5.047 1.00 0.00 H new ATOM 154 N ASP A 12 8.605 0.449 3.895 1.00 0.00 N ATOM 155 CA ASP A 12 9.575 -0.143 2.930 1.00 0.00 C ATOM 156 C ASP A 12 9.429 -1.668 2.897 1.00 0.00 C ATOM 157 O ASP A 12 9.028 -2.284 3.863 1.00 0.00 O ATOM 158 CB ASP A 12 10.952 0.249 3.463 1.00 0.00 C ATOM 159 CG ASP A 12 10.967 1.745 3.783 1.00 0.00 C ATOM 160 OD1 ASP A 12 10.123 2.452 3.257 1.00 0.00 O ATOM 161 OD2 ASP A 12 11.825 2.157 4.547 1.00 0.00 O ATOM 0 H ASP A 12 8.913 0.466 4.867 1.00 0.00 H new ATOM 0 HA ASP A 12 9.413 0.213 1.913 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.185 -0.328 4.358 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.719 0.016 2.725 1.00 0.00 H new ATOM 166 N GLY A 13 9.754 -2.279 1.790 1.00 0.00 N ATOM 167 CA GLY A 13 9.637 -3.762 1.694 1.00 0.00 C ATOM 168 C GLY A 13 8.169 -4.148 1.500 1.00 0.00 C ATOM 169 O GLY A 13 7.800 -5.300 1.614 1.00 0.00 O ATOM 0 H GLY A 13 10.095 -1.815 0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 13 10.234 -4.131 0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.030 -4.227 2.598 1.00 0.00 H new ATOM 173 N THR A 14 7.328 -3.193 1.210 1.00 0.00 N ATOM 174 CA THR A 14 5.885 -3.506 1.011 1.00 0.00 C ATOM 175 C THR A 14 5.416 -3.013 -0.362 1.00 0.00 C ATOM 176 O THR A 14 6.122 -2.303 -1.051 1.00 0.00 O ATOM 177 CB THR A 14 5.162 -2.752 2.127 1.00 0.00 C ATOM 178 OG1 THR A 14 5.846 -1.535 2.395 1.00 0.00 O ATOM 179 CG2 THR A 14 5.134 -3.612 3.391 1.00 0.00 C ATOM 0 H THR A 14 7.578 -2.210 1.102 1.00 0.00 H new ATOM 0 HA THR A 14 5.687 -4.577 1.045 1.00 0.00 H new ATOM 0 HB THR A 14 4.140 -2.534 1.816 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.206 -0.793 2.393 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.618 -3.074 4.186 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.609 -4.545 3.185 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.155 -3.832 3.704 1.00 0.00 H new ATOM 187 N THR A 15 4.232 -3.386 -0.764 1.00 0.00 N ATOM 188 CA THR A 15 3.719 -2.940 -2.091 1.00 0.00 C ATOM 189 C THR A 15 2.313 -2.351 -1.945 1.00 0.00 C ATOM 190 O THR A 15 1.489 -2.863 -1.216 1.00 0.00 O ATOM 191 CB THR A 15 3.680 -4.208 -2.944 1.00 0.00 C ATOM 192 OG1 THR A 15 3.314 -3.872 -4.275 1.00 0.00 O ATOM 193 CG2 THR A 15 2.655 -5.181 -2.361 1.00 0.00 C ATOM 0 H THR A 15 3.597 -3.980 -0.231 1.00 0.00 H new ATOM 0 HA THR A 15 4.343 -2.165 -2.536 1.00 0.00 H new ATOM 0 HB THR A 15 4.664 -4.676 -2.947 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.291 -4.684 -4.823 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.626 -6.086 -2.968 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.937 -5.438 -1.340 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.670 -4.714 -2.359 1.00 0.00 H new ATOM 201 N CYS A 16 2.035 -1.278 -2.633 1.00 0.00 N ATOM 202 CA CYS A 16 0.680 -0.658 -2.530 1.00 0.00 C ATOM 203 C CYS A 16 -0.390 -1.630 -3.034 1.00 0.00 C ATOM 204 O CYS A 16 -0.243 -2.249 -4.070 1.00 0.00 O ATOM 205 CB CYS A 16 0.741 0.579 -3.428 1.00 0.00 C ATOM 206 SG CYS A 16 1.365 0.114 -5.064 1.00 0.00 S ATOM 0 H CYS A 16 2.684 -0.804 -3.261 1.00 0.00 H new ATOM 0 HA CYS A 16 0.421 -0.406 -1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.250 1.024 -3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.389 1.333 -2.982 1.00 0.00 H new ATOM 211 N SER A 17 -1.469 -1.765 -2.310 1.00 0.00 N ATOM 212 CA SER A 17 -2.553 -2.694 -2.750 1.00 0.00 C ATOM 213 C SER A 17 -3.901 -2.242 -2.180 1.00 0.00 C ATOM 214 O SER A 17 -4.017 -1.922 -1.013 1.00 0.00 O ATOM 215 CB SER A 17 -2.162 -4.057 -2.178 1.00 0.00 C ATOM 216 OG SER A 17 -1.193 -4.663 -3.023 1.00 0.00 O ATOM 0 H SER A 17 -1.647 -1.274 -1.434 1.00 0.00 H new ATOM 0 HA SER A 17 -2.659 -2.721 -3.835 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.760 -3.940 -1.171 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.041 -4.696 -2.098 1.00 0.00 H new ATOM 0 HG SER A 17 -0.789 -3.981 -3.599 1.00 0.00 H new ATOM 222 N LEU A 18 -4.920 -2.209 -2.995 1.00 0.00 N ATOM 223 CA LEU A 18 -6.256 -1.773 -2.498 1.00 0.00 C ATOM 224 C LEU A 18 -7.068 -2.983 -2.025 1.00 0.00 C ATOM 225 O LEU A 18 -6.997 -4.053 -2.596 1.00 0.00 O ATOM 226 CB LEU A 18 -6.927 -1.116 -3.705 1.00 0.00 C ATOM 227 CG LEU A 18 -7.362 0.308 -3.343 1.00 0.00 C ATOM 228 CD1 LEU A 18 -8.359 0.813 -4.384 1.00 0.00 C ATOM 229 CD2 LEU A 18 -8.024 0.312 -1.962 1.00 0.00 C ATOM 0 H LEU A 18 -4.885 -2.465 -3.982 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.180 -1.093 -1.650 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.237 -1.092 -4.549 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.791 -1.702 -4.017 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.488 0.959 -3.325 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.670 1.826 -4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.889 0.815 -5.367 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.231 0.159 -4.400 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.332 1.327 -1.709 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.898 -0.339 -1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.314 -0.048 -1.217 1.00 0.00 H new ATOM 241 N SER A 19 -7.839 -2.820 -0.984 1.00 0.00 N ATOM 242 CA SER A 19 -8.656 -3.954 -0.471 1.00 0.00 C ATOM 243 C SER A 19 -9.913 -4.132 -1.324 1.00 0.00 C ATOM 244 O SER A 19 -10.201 -3.321 -2.184 1.00 0.00 O ATOM 245 CB SER A 19 -9.030 -3.555 0.953 1.00 0.00 C ATOM 246 OG SER A 19 -10.342 -3.009 0.959 1.00 0.00 O ATOM 0 H SER A 19 -7.938 -1.947 -0.466 1.00 0.00 H new ATOM 0 HA SER A 19 -8.115 -4.900 -0.504 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.982 -4.423 1.611 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.318 -2.824 1.337 1.00 0.00 H new ATOM 0 HG SER A 19 -10.885 -3.470 1.632 1.00 0.00 H new ATOM 252 N PRO A 20 -10.621 -5.190 -1.050 1.00 0.00 N ATOM 253 CA PRO A 20 -11.857 -5.490 -1.801 1.00 0.00 C ATOM 254 C PRO A 20 -12.946 -4.481 -1.447 1.00 0.00 C ATOM 255 O PRO A 20 -13.997 -4.445 -2.056 1.00 0.00 O ATOM 256 CB PRO A 20 -12.233 -6.894 -1.336 1.00 0.00 C ATOM 257 CG PRO A 20 -11.582 -7.046 0.004 1.00 0.00 C ATOM 258 CD PRO A 20 -10.343 -6.180 -0.013 1.00 0.00 C ATOM 0 HA PRO A 20 -11.730 -5.432 -2.882 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.314 -7.010 -1.265 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -11.877 -7.650 -2.036 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -12.259 -6.737 0.800 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -11.323 -8.088 0.192 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.172 -5.708 0.955 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.451 -6.763 -0.245 1.00 0.00 H new ATOM 266 N TYR A 21 -12.693 -3.646 -0.482 1.00 0.00 N ATOM 267 CA TYR A 21 -13.700 -2.618 -0.102 1.00 0.00 C ATOM 268 C TYR A 21 -13.204 -1.233 -0.522 1.00 0.00 C ATOM 269 O TYR A 21 -13.862 -0.235 -0.307 1.00 0.00 O ATOM 270 CB TYR A 21 -13.811 -2.704 1.426 1.00 0.00 C ATOM 271 CG TYR A 21 -13.722 -4.147 1.870 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.577 -5.107 1.315 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.785 -4.522 2.839 1.00 0.00 C ATOM 274 CE1 TYR A 21 -14.495 -6.441 1.731 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.702 -5.854 3.255 1.00 0.00 C ATOM 276 CZ TYR A 21 -13.558 -6.815 2.702 1.00 0.00 C ATOM 277 OH TYR A 21 -13.476 -8.130 3.112 1.00 0.00 O ATOM 0 H TYR A 21 -11.830 -3.630 0.062 1.00 0.00 H new ATOM 0 HA TYR A 21 -14.663 -2.782 -0.585 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -13.015 -2.122 1.890 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -14.756 -2.271 1.755 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -15.300 -4.818 0.566 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.125 -3.781 3.266 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.154 -7.182 1.303 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -11.978 -6.142 4.003 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.774 -8.218 3.790 1.00 0.00 H new ATOM 287 N GLY A 22 -12.036 -1.166 -1.114 1.00 0.00 N ATOM 288 CA GLY A 22 -11.490 0.153 -1.539 1.00 0.00 C ATOM 289 C GLY A 22 -10.571 0.695 -0.444 1.00 0.00 C ATOM 290 O GLY A 22 -10.267 1.871 -0.400 1.00 0.00 O ATOM 0 H GLY A 22 -11.441 -1.969 -1.319 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.939 0.047 -2.473 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.304 0.853 -1.726 1.00 0.00 H new ATOM 294 N VAL A 23 -10.129 -0.153 0.445 1.00 0.00 N ATOM 295 CA VAL A 23 -9.230 0.313 1.541 1.00 0.00 C ATOM 296 C VAL A 23 -7.768 0.270 1.088 1.00 0.00 C ATOM 297 O VAL A 23 -7.186 -0.786 0.930 1.00 0.00 O ATOM 298 CB VAL A 23 -9.465 -0.671 2.688 1.00 0.00 C ATOM 299 CG1 VAL A 23 -8.392 -0.473 3.759 1.00 0.00 C ATOM 300 CG2 VAL A 23 -10.845 -0.423 3.301 1.00 0.00 C ATOM 0 H VAL A 23 -10.351 -1.148 0.460 1.00 0.00 H new ATOM 0 HA VAL A 23 -9.438 1.342 1.834 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.414 -1.690 2.305 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.560 -1.174 4.576 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.408 -0.650 3.325 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.442 0.547 4.140 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.012 -1.125 4.118 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.896 0.597 3.682 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.612 -0.564 2.540 1.00 0.00 H new ATOM 310 N TRP A 24 -7.170 1.410 0.877 1.00 0.00 N ATOM 311 CA TRP A 24 -5.744 1.439 0.434 1.00 0.00 C ATOM 312 C TRP A 24 -4.832 0.876 1.530 1.00 0.00 C ATOM 313 O TRP A 24 -4.830 1.346 2.651 1.00 0.00 O ATOM 314 CB TRP A 24 -5.439 2.919 0.197 1.00 0.00 C ATOM 315 CG TRP A 24 -5.331 3.184 -1.272 1.00 0.00 C ATOM 316 CD1 TRP A 24 -5.785 4.297 -1.894 1.00 0.00 C ATOM 317 CD2 TRP A 24 -4.738 2.349 -2.307 1.00 0.00 C ATOM 318 NE1 TRP A 24 -5.507 4.197 -3.247 1.00 0.00 N ATOM 319 CE2 TRP A 24 -4.862 3.012 -3.550 1.00 0.00 C ATOM 320 CE3 TRP A 24 -4.110 1.089 -2.290 1.00 0.00 C ATOM 321 CZ2 TRP A 24 -4.382 2.453 -4.731 1.00 0.00 C ATOM 322 CZ3 TRP A 24 -3.624 0.520 -3.482 1.00 0.00 C ATOM 323 CH2 TRP A 24 -3.761 1.203 -4.698 1.00 0.00 C ATOM 0 H TRP A 24 -7.606 2.325 0.992 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.577 0.834 -0.457 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.226 3.536 0.631 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -4.509 3.193 0.695 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.282 5.127 -1.414 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -5.748 4.910 -3.935 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -4.001 0.556 -1.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.489 2.982 -5.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.144 -0.447 -3.459 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -3.386 0.762 -5.610 1.00 0.00 H new ATOM 334 N TYR A 25 -4.048 -0.120 1.213 1.00 0.00 N ATOM 335 CA TYR A 25 -3.127 -0.702 2.235 1.00 0.00 C ATOM 336 C TYR A 25 -1.852 -1.219 1.563 1.00 0.00 C ATOM 337 O TYR A 25 -1.751 -1.261 0.352 1.00 0.00 O ATOM 338 CB TYR A 25 -3.910 -1.854 2.869 1.00 0.00 C ATOM 339 CG TYR A 25 -3.970 -3.018 1.910 1.00 0.00 C ATOM 340 CD1 TYR A 25 -2.874 -3.879 1.785 1.00 0.00 C ATOM 341 CD2 TYR A 25 -5.126 -3.242 1.151 1.00 0.00 C ATOM 342 CE1 TYR A 25 -2.931 -4.961 0.901 1.00 0.00 C ATOM 343 CE2 TYR A 25 -5.183 -4.324 0.265 1.00 0.00 C ATOM 344 CZ TYR A 25 -4.085 -5.185 0.141 1.00 0.00 C ATOM 345 OH TYR A 25 -4.142 -6.254 -0.731 1.00 0.00 O ATOM 0 H TYR A 25 -4.005 -0.556 0.292 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.817 0.033 2.978 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.433 -2.162 3.800 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.918 -1.526 3.121 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.984 -3.708 2.372 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.973 -2.580 1.250 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.084 -5.624 0.805 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -6.073 -4.495 -0.323 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.014 -6.265 -1.179 1.00 0.00 H new ATOM 355 N CYS A 26 -0.875 -1.606 2.336 1.00 0.00 N ATOM 356 CA CYS A 26 0.397 -2.110 1.734 1.00 0.00 C ATOM 357 C CYS A 26 0.492 -3.633 1.891 1.00 0.00 C ATOM 358 O CYS A 26 0.526 -4.152 2.989 1.00 0.00 O ATOM 359 CB CYS A 26 1.523 -1.419 2.519 1.00 0.00 C ATOM 360 SG CYS A 26 1.090 0.315 2.829 1.00 0.00 S ATOM 0 H CYS A 26 -0.900 -1.596 3.356 1.00 0.00 H new ATOM 0 HA CYS A 26 0.456 -1.894 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.688 -1.936 3.464 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.456 -1.475 1.958 1.00 0.00 H new ATOM 365 N SER A 27 0.537 -4.350 0.801 1.00 0.00 N ATOM 366 CA SER A 27 0.633 -5.837 0.885 1.00 0.00 C ATOM 367 C SER A 27 2.096 -6.268 1.043 1.00 0.00 C ATOM 368 O SER A 27 2.976 -5.716 0.413 1.00 0.00 O ATOM 369 CB SER A 27 0.068 -6.342 -0.441 1.00 0.00 C ATOM 370 OG SER A 27 -0.048 -7.759 -0.397 1.00 0.00 O ATOM 0 H SER A 27 0.511 -3.971 -0.145 1.00 0.00 H new ATOM 0 HA SER A 27 0.091 -6.238 1.741 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.907 -5.892 -0.628 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.719 -6.045 -1.263 1.00 0.00 H new ATOM 0 HG SER A 27 -0.412 -8.084 -1.247 1.00 0.00 H new ATOM 376 N PRO A 28 2.302 -7.243 1.887 1.00 0.00 N ATOM 377 CA PRO A 28 3.665 -7.753 2.138 1.00 0.00 C ATOM 378 C PRO A 28 4.118 -8.655 0.986 1.00 0.00 C ATOM 379 O PRO A 28 3.499 -9.657 0.690 1.00 0.00 O ATOM 380 CB PRO A 28 3.518 -8.558 3.422 1.00 0.00 C ATOM 381 CG PRO A 28 2.076 -8.971 3.465 1.00 0.00 C ATOM 382 CD PRO A 28 1.289 -7.947 2.676 1.00 0.00 C ATOM 0 HA PRO A 28 4.408 -6.960 2.219 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.176 -9.427 3.420 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.782 -7.960 4.294 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.949 -9.966 3.038 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.721 -9.018 4.494 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.546 -8.423 2.036 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.752 -7.264 3.334 1.00 0.00 H new ATOM 390 N PHE A 29 5.195 -8.309 0.335 1.00 0.00 N ATOM 391 CA PHE A 29 5.685 -9.153 -0.793 1.00 0.00 C ATOM 392 C PHE A 29 7.096 -9.673 -0.492 1.00 0.00 C ATOM 393 O PHE A 29 7.815 -9.115 0.312 1.00 0.00 O ATOM 394 CB PHE A 29 5.703 -8.220 -2.007 1.00 0.00 C ATOM 395 CG PHE A 29 6.885 -7.283 -1.913 1.00 0.00 C ATOM 396 CD1 PHE A 29 8.158 -7.724 -2.294 1.00 0.00 C ATOM 397 CD2 PHE A 29 6.707 -5.975 -1.446 1.00 0.00 C ATOM 398 CE1 PHE A 29 9.254 -6.857 -2.207 1.00 0.00 C ATOM 399 CE2 PHE A 29 7.804 -5.109 -1.359 1.00 0.00 C ATOM 400 CZ PHE A 29 9.077 -5.550 -1.739 1.00 0.00 C ATOM 0 H PHE A 29 5.756 -7.481 0.534 1.00 0.00 H new ATOM 0 HA PHE A 29 5.055 -10.026 -0.960 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.762 -8.804 -2.925 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.776 -7.648 -2.052 1.00 0.00 H new ATOM 0 HD1 PHE A 29 8.295 -8.733 -2.655 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.725 -5.634 -1.153 1.00 0.00 H new ATOM 0 HE1 PHE A 29 10.236 -7.197 -2.501 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.668 -4.100 -0.998 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.923 -4.882 -1.671 1.00 0.00 H new ATOM 410 N SER A 30 7.495 -10.738 -1.132 1.00 0.00 N ATOM 411 CA SER A 30 8.858 -11.291 -0.884 1.00 0.00 C ATOM 412 C SER A 30 9.473 -11.796 -2.192 1.00 0.00 C ATOM 413 O SER A 30 10.513 -12.431 -2.129 1.00 0.00 O ATOM 414 CB SER A 30 8.645 -12.450 0.088 1.00 0.00 C ATOM 415 OG SER A 30 9.907 -12.971 0.482 1.00 0.00 O ATOM 416 OXT SER A 30 8.893 -11.538 -3.234 1.00 0.00 O ATOM 0 H SER A 30 6.937 -11.249 -1.816 1.00 0.00 H new ATOM 0 HA SER A 30 9.539 -10.541 -0.482 1.00 0.00 H new ATOM 0 HB2 SER A 30 8.090 -12.109 0.962 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.048 -13.230 -0.384 1.00 0.00 H new ATOM 0 HG SER A 30 10.530 -12.927 -0.274 1.00 0.00 H new TER 422 SER A 30