USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 177 hydrogens (7 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 3 GLN : amide:sc= -0.0325 K(o=0.17,f=-0.81) USER MOD Set 1.2: A 24 THR OG1 : rot 10:sc= 0.203 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 50:sc= 0.0201 USER MOD Single : A 5 GLN : amide:sc= 1.68 K(o=1.7,f=-11!) USER MOD Single : A 6 SER OG : rot 180:sc= -0.268 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 35:sc= 0.848 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0.86 USER MOD Single : A 28 LYS NZ :NH3+ 179:sc= 0.992 (180deg=0.974) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.22 USER MOD Single : A 30 THR OG1 : rot 171:sc= -0.244 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -4.422 9.651 9.882 1.00 0.00 N HETATM 2 CA PCA A 1 -4.053 8.256 10.022 1.00 0.00 C HETATM 3 CB PCA A 1 -5.281 7.584 10.653 1.00 0.00 C HETATM 4 CG PCA A 1 -6.422 8.483 10.174 1.00 0.00 C HETATM 5 CD PCA A 1 -5.744 9.812 9.884 1.00 0.00 C HETATM 6 OE PCA A 1 -6.367 10.856 9.798 1.00 0.00 O HETATM 7 C PCA A 1 -3.735 7.700 8.636 1.00 0.00 C HETATM 8 O PCA A 1 -4.616 7.182 7.955 1.00 0.00 O HETATM 0 H2 PCA A 1 -4.643 10.047 10.818 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.171 8.089 10.640 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -5.402 6.556 10.313 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -5.215 7.554 11.741 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -6.903 8.078 9.284 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -7.195 8.587 10.935 1.00 0.00 H new ATOM 14 N THR A 2 -2.480 7.837 8.210 1.00 0.00 N ATOM 15 CA THR A 2 -1.992 7.443 6.906 1.00 0.00 C ATOM 16 C THR A 2 -0.851 6.449 7.105 1.00 0.00 C ATOM 17 O THR A 2 0.285 6.836 7.368 1.00 0.00 O ATOM 18 CB THR A 2 -1.535 8.698 6.150 1.00 0.00 C ATOM 19 OG1 THR A 2 -0.878 9.588 7.036 1.00 0.00 O ATOM 20 CG2 THR A 2 -2.738 9.436 5.554 1.00 0.00 C ATOM 0 H THR A 2 -1.751 8.244 8.796 1.00 0.00 H new ATOM 0 HA THR A 2 -2.770 6.961 6.314 1.00 0.00 H new ATOM 0 HB THR A 2 -0.860 8.380 5.356 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.201 9.099 7.549 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.394 10.323 5.022 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.262 8.778 4.861 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.416 9.733 6.354 1.00 0.00 H new ATOM 28 N GLN A 3 -1.149 5.156 6.969 1.00 0.00 N ATOM 29 CA GLN A 3 -0.129 4.112 7.032 1.00 0.00 C ATOM 30 C GLN A 3 0.992 4.343 6.012 1.00 0.00 C ATOM 31 O GLN A 3 2.123 3.919 6.232 1.00 0.00 O ATOM 32 CB GLN A 3 -0.753 2.744 6.756 1.00 0.00 C ATOM 33 CG GLN A 3 -1.799 2.340 7.796 1.00 0.00 C ATOM 34 CD GLN A 3 -2.385 1.004 7.555 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.075 0.275 6.618 1.00 0.00 O ATOM 36 NE2 GLN A 3 -3.233 0.699 8.510 1.00 0.00 N ATOM 0 H GLN A 3 -2.095 4.807 6.814 1.00 0.00 H new ATOM 0 HA GLN A 3 0.295 4.145 8.036 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.216 2.755 5.769 1.00 0.00 H new ATOM 0 HB3 GLN A 3 0.034 1.991 6.730 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.341 2.354 8.785 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.597 3.082 7.804 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.430 1.371 9.251 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -3.695 -0.210 8.511 1.00 0.00 H new ATOM 43 N CYS A 4 0.662 4.964 4.874 1.00 0.00 N ATOM 44 CA CYS A 4 1.572 5.198 3.766 1.00 0.00 C ATOM 45 C CYS A 4 1.389 6.609 3.248 1.00 0.00 C ATOM 46 O CYS A 4 0.343 7.228 3.446 1.00 0.00 O ATOM 47 CB CYS A 4 1.302 4.220 2.623 1.00 0.00 C ATOM 48 SG CYS A 4 -0.397 4.207 1.989 1.00 0.00 S ATOM 0 H CYS A 4 -0.276 5.325 4.701 1.00 0.00 H new ATOM 0 HA CYS A 4 2.590 5.054 4.127 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.976 4.456 1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.552 3.215 2.962 1.00 0.00 H new ATOM 52 N GLN A 5 2.419 7.080 2.554 1.00 0.00 N ATOM 53 CA GLN A 5 2.439 8.322 1.809 1.00 0.00 C ATOM 54 C GLN A 5 2.195 8.021 0.332 1.00 0.00 C ATOM 55 O GLN A 5 1.574 8.821 -0.367 1.00 0.00 O ATOM 56 CB GLN A 5 3.806 8.996 1.978 1.00 0.00 C ATOM 57 CG GLN A 5 4.115 9.295 3.449 1.00 0.00 C ATOM 58 CD GLN A 5 5.473 9.973 3.594 1.00 0.00 C ATOM 59 OE1 GLN A 5 6.449 9.555 2.970 1.00 0.00 O ATOM 60 NE2 GLN A 5 5.562 11.025 4.401 1.00 0.00 N ATOM 0 H GLN A 5 3.304 6.577 2.496 1.00 0.00 H new ATOM 0 HA GLN A 5 1.661 8.989 2.181 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.583 8.351 1.567 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.827 9.924 1.406 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.338 9.936 3.865 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.104 8.368 4.023 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.738 11.351 4.906 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.454 11.506 4.515 1.00 0.00 H new ATOM 67 N SER A 6 2.732 6.907 -0.180 1.00 0.00 N ATOM 68 CA SER A 6 2.722 6.617 -1.610 1.00 0.00 C ATOM 69 C SER A 6 2.942 5.122 -1.819 1.00 0.00 C ATOM 70 O SER A 6 3.381 4.434 -0.906 1.00 0.00 O ATOM 71 CB SER A 6 3.831 7.417 -2.311 1.00 0.00 C ATOM 72 OG SER A 6 3.730 8.804 -2.054 1.00 0.00 O ATOM 0 H SER A 6 3.182 6.188 0.386 1.00 0.00 H new ATOM 0 HA SER A 6 1.761 6.904 -2.036 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.804 7.057 -1.977 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.779 7.243 -3.386 1.00 0.00 H new ATOM 0 HG SER A 6 4.454 9.276 -2.516 1.00 0.00 H new ATOM 77 N VAL A 7 2.661 4.605 -3.017 1.00 0.00 N ATOM 78 CA VAL A 7 2.794 3.193 -3.339 1.00 0.00 C ATOM 79 C VAL A 7 4.141 2.611 -2.881 1.00 0.00 C ATOM 80 O VAL A 7 4.170 1.499 -2.370 1.00 0.00 O ATOM 81 CB VAL A 7 2.508 3.027 -4.839 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.629 3.562 -5.740 1.00 0.00 C ATOM 83 CG2 VAL A 7 2.207 1.568 -5.156 1.00 0.00 C ATOM 0 H VAL A 7 2.330 5.169 -3.799 1.00 0.00 H new ATOM 0 HA VAL A 7 2.065 2.604 -2.782 1.00 0.00 H new ATOM 0 HB VAL A 7 1.632 3.637 -5.060 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.359 3.411 -6.785 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.771 4.626 -5.551 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.555 3.029 -5.524 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.006 1.461 -6.222 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.065 0.952 -4.885 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.335 1.245 -4.588 1.00 0.00 H new ATOM 93 N ARG A 8 5.227 3.387 -2.998 1.00 0.00 N ATOM 94 CA ARG A 8 6.531 3.196 -2.381 1.00 0.00 C ATOM 95 C ARG A 8 6.466 2.455 -1.039 1.00 0.00 C ATOM 96 O ARG A 8 7.148 1.453 -0.827 1.00 0.00 O ATOM 97 CB ARG A 8 7.101 4.612 -2.212 1.00 0.00 C ATOM 98 CG ARG A 8 8.424 4.669 -1.450 1.00 0.00 C ATOM 99 CD ARG A 8 8.261 5.343 -0.076 1.00 0.00 C ATOM 100 NE ARG A 8 7.901 6.765 -0.218 1.00 0.00 N ATOM 101 CZ ARG A 8 7.525 7.594 0.772 1.00 0.00 C ATOM 102 NH1 ARG A 8 7.311 7.167 2.015 1.00 0.00 N ATOM 103 NH2 ARG A 8 7.365 8.898 0.527 1.00 0.00 N ATOM 0 H ARG A 8 5.207 4.229 -3.574 1.00 0.00 H new ATOM 0 HA ARG A 8 7.162 2.562 -3.004 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.244 5.054 -3.198 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.368 5.227 -1.690 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.811 3.659 -1.316 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.160 5.217 -2.039 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.491 4.826 0.496 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.190 5.255 0.487 1.00 0.00 H new ATOM 0 HE ARG A 8 7.941 7.159 -1.158 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.431 6.180 2.243 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.027 7.827 2.739 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.528 9.264 -0.411 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.080 9.527 1.278 1.00 0.00 H new ATOM 114 N ASP A 9 5.649 2.970 -0.124 1.00 0.00 N ATOM 115 CA ASP A 9 5.474 2.459 1.216 1.00 0.00 C ATOM 116 C ASP A 9 4.939 1.031 1.136 1.00 0.00 C ATOM 117 O ASP A 9 5.470 0.103 1.753 1.00 0.00 O ATOM 118 CB ASP A 9 4.493 3.421 1.890 1.00 0.00 C ATOM 119 CG ASP A 9 5.106 4.794 2.070 1.00 0.00 C ATOM 120 OD1 ASP A 9 6.210 4.881 2.650 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.491 5.754 1.562 1.00 0.00 O ATOM 0 H ASP A 9 5.071 3.789 -0.312 1.00 0.00 H new ATOM 0 HA ASP A 9 6.399 2.409 1.790 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.587 3.501 1.289 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.198 3.022 2.860 1.00 0.00 H new ATOM 125 N CYS A 10 3.909 0.829 0.313 1.00 0.00 N ATOM 126 CA CYS A 10 3.440 -0.526 0.120 1.00 0.00 C ATOM 127 C CYS A 10 4.467 -1.391 -0.601 1.00 0.00 C ATOM 128 O CYS A 10 4.487 -2.587 -0.367 1.00 0.00 O ATOM 129 CB CYS A 10 2.075 -0.655 -0.557 1.00 0.00 C ATOM 130 SG CYS A 10 0.954 -1.752 0.354 1.00 0.00 S ATOM 0 H CYS A 10 3.410 1.553 -0.204 1.00 0.00 H new ATOM 0 HA CYS A 10 3.303 -0.896 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.621 0.332 -0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.209 -1.036 -1.569 1.00 0.00 H new ATOM 134 N GLN A 11 5.277 -0.848 -1.514 1.00 0.00 N ATOM 135 CA GLN A 11 6.209 -1.654 -2.298 1.00 0.00 C ATOM 136 C GLN A 11 7.215 -2.361 -1.387 1.00 0.00 C ATOM 137 O GLN A 11 7.561 -3.514 -1.630 1.00 0.00 O ATOM 138 CB GLN A 11 6.897 -0.803 -3.373 1.00 0.00 C ATOM 139 CG GLN A 11 5.914 -0.500 -4.511 1.00 0.00 C ATOM 140 CD GLN A 11 6.446 0.528 -5.508 1.00 0.00 C ATOM 141 OE1 GLN A 11 7.407 1.241 -5.242 1.00 0.00 O ATOM 142 NE2 GLN A 11 5.813 0.624 -6.674 1.00 0.00 N ATOM 0 H GLN A 11 5.304 0.149 -1.727 1.00 0.00 H new ATOM 0 HA GLN A 11 5.646 -2.430 -2.817 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.258 0.128 -2.936 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.767 -1.330 -3.764 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.685 -1.425 -5.040 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.979 -0.135 -4.087 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.016 0.020 -6.873 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.125 1.302 -7.369 1.00 0.00 H new ATOM 149 N GLN A 12 7.679 -1.700 -0.322 1.00 0.00 N ATOM 150 CA GLN A 12 8.476 -2.356 0.684 1.00 0.00 C ATOM 151 C GLN A 12 7.631 -3.325 1.532 1.00 0.00 C ATOM 152 O GLN A 12 8.122 -4.379 1.927 1.00 0.00 O ATOM 153 CB GLN A 12 9.248 -1.297 1.466 1.00 0.00 C ATOM 154 CG GLN A 12 8.373 -0.276 2.184 1.00 0.00 C ATOM 155 CD GLN A 12 9.186 0.606 3.121 1.00 0.00 C ATOM 156 OE1 GLN A 12 9.177 0.419 4.332 1.00 0.00 O ATOM 157 NE2 GLN A 12 9.908 1.576 2.566 1.00 0.00 N ATOM 0 H GLN A 12 7.509 -0.710 -0.146 1.00 0.00 H new ATOM 0 HA GLN A 12 9.222 -3.007 0.227 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.880 -1.795 2.201 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.911 -0.770 0.781 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.864 0.347 1.449 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.601 -0.795 2.752 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.895 1.707 1.554 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.475 2.189 3.152 1.00 0.00 H new ATOM 164 N TYR A 13 6.365 -2.990 1.808 1.00 0.00 N ATOM 165 CA TYR A 13 5.476 -3.834 2.613 1.00 0.00 C ATOM 166 C TYR A 13 5.091 -5.163 1.938 1.00 0.00 C ATOM 167 O TYR A 13 4.925 -6.182 2.605 1.00 0.00 O ATOM 168 CB TYR A 13 4.205 -3.037 2.920 1.00 0.00 C ATOM 169 CG TYR A 13 3.348 -3.572 4.053 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.878 -3.678 5.353 1.00 0.00 C ATOM 171 CD2 TYR A 13 1.996 -3.887 3.825 1.00 0.00 C ATOM 172 CE1 TYR A 13 3.067 -4.133 6.407 1.00 0.00 C ATOM 173 CE2 TYR A 13 1.184 -4.335 4.879 1.00 0.00 C ATOM 174 CZ TYR A 13 1.723 -4.465 6.171 1.00 0.00 C ATOM 175 OH TYR A 13 0.940 -4.889 7.202 1.00 0.00 O ATOM 0 H TYR A 13 5.929 -2.128 1.480 1.00 0.00 H new ATOM 0 HA TYR A 13 6.021 -4.102 3.518 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.490 -2.012 3.158 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.596 -2.997 2.017 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.907 -3.410 5.540 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.580 -3.784 2.834 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.479 -4.228 7.401 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.148 -4.579 4.698 1.00 0.00 H new ATOM 0 HH TYR A 13 0.037 -5.077 6.871 1.00 0.00 H new ATOM 184 N CYS A 14 4.863 -5.120 0.626 1.00 0.00 N ATOM 185 CA CYS A 14 4.153 -6.109 -0.182 1.00 0.00 C ATOM 186 C CYS A 14 4.837 -6.211 -1.536 1.00 0.00 C ATOM 187 O CYS A 14 5.169 -5.193 -2.137 1.00 0.00 O ATOM 188 CB CYS A 14 2.703 -5.652 -0.413 1.00 0.00 C ATOM 189 SG CYS A 14 1.582 -5.989 0.968 1.00 0.00 S ATOM 0 H CYS A 14 5.193 -4.338 0.061 1.00 0.00 H new ATOM 0 HA CYS A 14 4.161 -7.069 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.700 -4.581 -0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.318 -6.144 -1.306 1.00 0.00 H new ATOM 193 N LEU A 15 4.994 -7.431 -2.057 1.00 0.00 N ATOM 194 CA LEU A 15 5.589 -7.640 -3.371 1.00 0.00 C ATOM 195 C LEU A 15 4.720 -7.010 -4.464 1.00 0.00 C ATOM 196 O LEU A 15 5.253 -6.409 -5.393 1.00 0.00 O ATOM 197 CB LEU A 15 5.796 -9.141 -3.640 1.00 0.00 C ATOM 198 CG LEU A 15 6.998 -9.790 -2.929 1.00 0.00 C ATOM 199 CD1 LEU A 15 8.338 -9.233 -3.427 1.00 0.00 C ATOM 200 CD2 LEU A 15 6.930 -9.696 -1.400 1.00 0.00 C ATOM 0 H LEU A 15 4.714 -8.290 -1.583 1.00 0.00 H new ATOM 0 HA LEU A 15 6.564 -7.152 -3.386 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.892 -9.672 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.912 -9.286 -4.714 1.00 0.00 H new ATOM 0 HG LEU A 15 6.937 -10.846 -3.192 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.155 -9.721 -2.896 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.436 -9.422 -4.496 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.377 -8.159 -3.243 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.809 -10.174 -0.967 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.902 -8.648 -1.101 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.031 -10.199 -1.044 1.00 0.00 H new ATOM 211 N THR A 16 3.392 -7.159 -4.370 1.00 0.00 N ATOM 212 CA THR A 16 2.456 -6.628 -5.360 1.00 0.00 C ATOM 213 C THR A 16 1.336 -5.813 -4.701 1.00 0.00 C ATOM 214 O THR A 16 0.215 -6.308 -4.537 1.00 0.00 O ATOM 215 CB THR A 16 1.887 -7.772 -6.214 1.00 0.00 C ATOM 216 OG1 THR A 16 2.931 -8.596 -6.692 1.00 0.00 O ATOM 217 CG2 THR A 16 1.141 -7.214 -7.430 1.00 0.00 C ATOM 0 H THR A 16 2.939 -7.653 -3.601 1.00 0.00 H new ATOM 0 HA THR A 16 3.001 -5.946 -6.012 1.00 0.00 H new ATOM 0 HB THR A 16 1.207 -8.346 -5.584 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.554 -9.321 -7.233 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.745 -8.038 -8.023 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.320 -6.581 -7.094 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.827 -6.625 -8.039 1.00 0.00 H new ATOM 225 N PRO A 17 1.605 -4.561 -4.317 1.00 0.00 N ATOM 226 CA PRO A 17 0.579 -3.712 -3.785 1.00 0.00 C ATOM 227 C PRO A 17 -0.498 -3.377 -4.812 1.00 0.00 C ATOM 228 O PRO A 17 -0.286 -3.493 -6.019 1.00 0.00 O ATOM 229 CB PRO A 17 1.274 -2.502 -3.167 1.00 0.00 C ATOM 230 CG PRO A 17 2.740 -2.613 -3.537 1.00 0.00 C ATOM 231 CD PRO A 17 2.856 -4.087 -3.788 1.00 0.00 C ATOM 0 HA PRO A 17 0.013 -4.224 -3.007 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.847 -1.574 -3.547 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.147 -2.492 -2.085 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.989 -2.023 -4.419 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.396 -2.278 -2.733 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.665 -4.289 -4.490 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.099 -4.611 -2.863 1.00 0.00 H new ATOM 236 N ASP A 18 -1.664 -2.973 -4.311 1.00 0.00 N ATOM 237 CA ASP A 18 -2.756 -2.458 -5.110 1.00 0.00 C ATOM 238 C ASP A 18 -2.611 -0.946 -5.170 1.00 0.00 C ATOM 239 O ASP A 18 -2.410 -0.385 -6.247 1.00 0.00 O ATOM 240 CB ASP A 18 -4.107 -2.865 -4.510 1.00 0.00 C ATOM 241 CG ASP A 18 -5.207 -2.746 -5.551 1.00 0.00 C ATOM 242 OD1 ASP A 18 -5.092 -3.480 -6.559 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.112 -1.912 -5.345 1.00 0.00 O ATOM 0 H ASP A 18 -1.873 -2.998 -3.313 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.721 -2.874 -6.117 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.055 -3.890 -4.143 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.338 -2.231 -3.654 1.00 0.00 H new ATOM 247 N ARG A 19 -2.680 -0.287 -4.007 1.00 0.00 N ATOM 248 CA ARG A 19 -2.539 1.148 -3.914 1.00 0.00 C ATOM 249 C ARG A 19 -2.124 1.553 -2.506 1.00 0.00 C ATOM 250 O ARG A 19 -2.591 0.984 -1.525 1.00 0.00 O ATOM 251 CB ARG A 19 -3.872 1.827 -4.246 1.00 0.00 C ATOM 252 CG ARG A 19 -5.122 1.042 -3.873 1.00 0.00 C ATOM 253 CD ARG A 19 -6.401 1.754 -4.341 1.00 0.00 C ATOM 254 NE ARG A 19 -7.538 1.565 -3.421 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.740 2.139 -3.609 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.973 2.811 -4.743 1.00 0.00 N ATOM 257 NH2 ARG A 19 -9.703 2.067 -2.683 1.00 0.00 N ATOM 0 H ARG A 19 -2.836 -0.746 -3.110 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.773 1.461 -4.623 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.905 2.791 -3.737 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.899 2.031 -5.316 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.075 0.049 -4.319 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.157 0.905 -2.792 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.199 2.820 -4.445 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.675 1.384 -5.329 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.407 0.970 -2.603 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.243 2.883 -5.452 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.880 3.251 -4.898 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.534 1.568 -1.810 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.606 2.511 -2.851 1.00 0.00 H new ATOM 268 N CYS A 20 -1.364 2.643 -2.412 1.00 0.00 N ATOM 269 CA CYS A 20 -1.438 3.489 -1.230 1.00 0.00 C ATOM 270 C CYS A 20 -2.681 4.351 -1.411 1.00 0.00 C ATOM 271 O CYS A 20 -2.736 5.159 -2.337 1.00 0.00 O ATOM 272 CB CYS A 20 -0.195 4.361 -1.064 1.00 0.00 C ATOM 273 SG CYS A 20 -0.369 5.486 0.345 1.00 0.00 S ATOM 0 H CYS A 20 -0.704 2.954 -3.125 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.491 2.880 -0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.681 3.728 -0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.027 4.937 -1.974 1.00 0.00 H new ATOM 277 N SER A 21 -3.730 4.112 -0.625 1.00 0.00 N ATOM 278 CA SER A 21 -5.014 4.765 -0.778 1.00 0.00 C ATOM 279 C SER A 21 -5.765 4.603 0.538 1.00 0.00 C ATOM 280 O SER A 21 -5.433 3.712 1.310 1.00 0.00 O ATOM 281 CB SER A 21 -5.755 4.124 -1.958 1.00 0.00 C ATOM 282 OG SER A 21 -5.365 4.782 -3.147 1.00 0.00 O ATOM 0 H SER A 21 -3.703 3.446 0.147 1.00 0.00 H new ATOM 0 HA SER A 21 -4.916 5.828 -0.996 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.521 3.061 -2.020 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.833 4.205 -1.817 1.00 0.00 H new ATOM 0 HG SER A 21 -4.422 5.042 -3.083 1.00 0.00 H new ATOM 287 N TYR A 22 -6.740 5.472 0.821 1.00 0.00 N ATOM 288 CA TYR A 22 -7.538 5.408 2.047 1.00 0.00 C ATOM 289 C TYR A 22 -6.659 5.331 3.310 1.00 0.00 C ATOM 290 O TYR A 22 -7.014 4.685 4.292 1.00 0.00 O ATOM 291 CB TYR A 22 -8.547 4.263 1.934 1.00 0.00 C ATOM 292 CG TYR A 22 -9.756 4.358 2.844 1.00 0.00 C ATOM 293 CD1 TYR A 22 -10.816 5.221 2.508 1.00 0.00 C ATOM 294 CD2 TYR A 22 -9.863 3.532 3.979 1.00 0.00 C ATOM 295 CE1 TYR A 22 -11.973 5.265 3.305 1.00 0.00 C ATOM 296 CE2 TYR A 22 -11.021 3.576 4.775 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.073 4.443 4.440 1.00 0.00 C ATOM 298 OH TYR A 22 -13.198 4.467 5.209 1.00 0.00 O ATOM 0 H TYR A 22 -6.998 6.242 0.204 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.099 6.336 2.159 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.895 4.211 0.902 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.030 3.326 2.144 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -10.740 5.852 1.635 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.055 2.864 4.238 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -12.784 5.930 3.045 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.101 2.942 5.646 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.099 3.837 5.953 1.00 0.00 H new ATOM 307 N GLY A 23 -5.486 5.976 3.271 1.00 0.00 N ATOM 308 CA GLY A 23 -4.507 5.971 4.350 1.00 0.00 C ATOM 309 C GLY A 23 -4.119 4.568 4.830 1.00 0.00 C ATOM 310 O GLY A 23 -3.755 4.391 5.992 1.00 0.00 O ATOM 0 H GLY A 23 -5.190 6.528 2.466 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.609 6.491 4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.907 6.535 5.193 1.00 0.00 H new ATOM 314 N THR A 24 -4.187 3.558 3.961 1.00 0.00 N ATOM 315 CA THR A 24 -3.949 2.161 4.297 1.00 0.00 C ATOM 316 C THR A 24 -3.458 1.467 3.031 1.00 0.00 C ATOM 317 O THR A 24 -4.180 1.414 2.042 1.00 0.00 O ATOM 318 CB THR A 24 -5.243 1.552 4.857 1.00 0.00 C ATOM 319 OG1 THR A 24 -5.456 2.060 6.160 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.195 0.024 4.946 1.00 0.00 C ATOM 0 H THR A 24 -4.416 3.698 2.977 1.00 0.00 H new ATOM 0 HA THR A 24 -3.190 2.042 5.070 1.00 0.00 H new ATOM 0 HB THR A 24 -6.048 1.822 4.173 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.829 2.794 6.332 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.138 -0.347 5.349 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.036 -0.394 3.952 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.377 -0.277 5.601 1.00 0.00 H new ATOM 328 N CYS A 25 -2.212 0.988 3.024 1.00 0.00 N ATOM 329 CA CYS A 25 -1.625 0.487 1.789 1.00 0.00 C ATOM 330 C CYS A 25 -2.254 -0.864 1.418 1.00 0.00 C ATOM 331 O CYS A 25 -2.017 -1.897 2.039 1.00 0.00 O ATOM 332 CB CYS A 25 -0.091 0.573 1.804 1.00 0.00 C ATOM 333 SG CYS A 25 0.854 -0.885 2.230 1.00 0.00 S ATOM 0 H CYS A 25 -1.605 0.938 3.842 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.877 1.138 0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.230 0.896 0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.188 1.362 2.503 1.00 0.00 H new ATOM 337 N TYR A 26 -3.149 -0.816 0.435 1.00 0.00 N ATOM 338 CA TYR A 26 -3.879 -1.943 -0.107 1.00 0.00 C ATOM 339 C TYR A 26 -2.898 -2.820 -0.867 1.00 0.00 C ATOM 340 O TYR A 26 -2.154 -2.279 -1.687 1.00 0.00 O ATOM 341 CB TYR A 26 -4.911 -1.395 -1.098 1.00 0.00 C ATOM 342 CG TYR A 26 -6.110 -0.722 -0.469 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.277 -1.473 -0.237 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.136 0.674 -0.307 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.490 -0.822 0.039 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.361 1.326 -0.100 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.535 0.580 0.076 1.00 0.00 C ATOM 348 OH TYR A 26 -9.732 1.213 -0.076 1.00 0.00 O ATOM 0 H TYR A 26 -3.393 0.061 -0.025 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.366 -2.515 0.683 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.416 -0.680 -1.756 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.261 -2.215 -1.724 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.240 -2.552 -0.271 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.218 1.242 -0.342 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.385 -1.398 0.222 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.400 2.405 -0.076 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.598 2.183 -0.026 1.00 0.00 H new ATOM 357 N CYS A 27 -2.923 -4.144 -0.646 1.00 0.00 N ATOM 358 CA CYS A 27 -2.122 -5.093 -1.409 1.00 0.00 C ATOM 359 C CYS A 27 -2.998 -5.986 -2.270 1.00 0.00 C ATOM 360 O CYS A 27 -4.084 -6.375 -1.852 1.00 0.00 O ATOM 361 CB CYS A 27 -1.139 -5.884 -0.540 1.00 0.00 C ATOM 362 SG CYS A 27 -0.099 -4.854 0.513 1.00 0.00 S ATOM 0 H CYS A 27 -3.503 -4.580 0.071 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.497 -4.509 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.700 -6.577 0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.501 -6.486 -1.187 1.00 0.00 H new ATOM 366 N LYS A 28 -2.545 -6.272 -3.498 1.00 0.00 N ATOM 367 CA LYS A 28 -3.382 -6.861 -4.522 1.00 0.00 C ATOM 368 C LYS A 28 -3.622 -8.345 -4.243 1.00 0.00 C ATOM 369 O LYS A 28 -4.686 -8.879 -4.549 1.00 0.00 O ATOM 370 CB LYS A 28 -2.701 -6.612 -5.873 1.00 0.00 C ATOM 371 CG LYS A 28 -3.709 -6.722 -7.014 1.00 0.00 C ATOM 372 CD LYS A 28 -3.064 -6.494 -8.393 1.00 0.00 C ATOM 373 CE LYS A 28 -2.453 -5.096 -8.589 1.00 0.00 C ATOM 374 NZ LYS A 28 -3.449 -4.013 -8.467 1.00 0.00 N ATOM 0 H LYS A 28 -1.586 -6.097 -3.798 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.371 -6.402 -4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.244 -5.622 -5.879 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.898 -7.334 -6.020 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.172 -7.708 -6.992 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.505 -5.993 -6.863 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.285 -7.241 -8.543 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.817 -6.659 -9.164 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.665 -4.943 -7.852 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.985 -5.044 -9.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.979 -3.094 -8.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.180 -4.130 -9.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.891 -4.052 -7.526 1.00 0.00 H new ATOM 384 N THR A 29 -2.622 -9.027 -3.679 1.00 0.00 N ATOM 385 CA THR A 29 -2.725 -10.422 -3.281 1.00 0.00 C ATOM 386 C THR A 29 -1.739 -10.658 -2.138 1.00 0.00 C ATOM 387 O THR A 29 -0.578 -11.000 -2.365 1.00 0.00 O ATOM 388 CB THR A 29 -2.463 -11.344 -4.486 1.00 0.00 C ATOM 389 OG1 THR A 29 -3.249 -10.955 -5.596 1.00 0.00 O ATOM 390 CG2 THR A 29 -2.806 -12.800 -4.153 1.00 0.00 C ATOM 0 H THR A 29 -1.709 -8.615 -3.486 1.00 0.00 H new ATOM 0 HA THR A 29 -3.731 -10.656 -2.931 1.00 0.00 H new ATOM 0 HB THR A 29 -1.403 -11.259 -4.726 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.067 -11.552 -6.351 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.611 -13.428 -5.022 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.192 -13.136 -3.318 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.859 -12.873 -3.882 1.00 0.00 H new ATOM 398 N THR A 30 -2.175 -10.431 -0.898 1.00 0.00 N ATOM 399 CA THR A 30 -1.383 -10.668 0.300 1.00 0.00 C ATOM 400 C THR A 30 -2.373 -10.890 1.445 1.00 0.00 C ATOM 401 O THR A 30 -3.479 -10.360 1.403 1.00 0.00 O ATOM 402 CB THR A 30 -0.449 -9.472 0.571 1.00 0.00 C ATOM 403 OG1 THR A 30 0.202 -9.062 -0.617 1.00 0.00 O ATOM 404 CG2 THR A 30 0.626 -9.811 1.607 1.00 0.00 C ATOM 0 H THR A 30 -3.108 -10.070 -0.699 1.00 0.00 H new ATOM 0 HA THR A 30 -0.739 -11.541 0.189 1.00 0.00 H new ATOM 0 HB THR A 30 -1.079 -8.670 0.955 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.672 -8.217 -0.458 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.263 -8.941 1.769 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.150 -10.092 2.547 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.232 -10.642 1.244 1.00 0.00 H new HETATM 412 N NH2 A 31 -2.007 -11.687 2.449 1.00 0.00 N TER 415 NH2 A 31