USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 495 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 5 TYR OH : rot 103:sc= 0.0295 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.077 X(o=-0.077,f=-0.37) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -125:sc= -0.038 (180deg=-0.727) USER MOD Single : A 52 SER OG : rot 27:sc= 0.216 USER MOD Single : A 54 GLN : amide:sc= -0.583 K(o=-0.58,f=-5.2!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 10.052 6.692 -5.171 1.00 0.00 N ATOM 23 CA PHE A 2 8.751 6.297 -4.640 1.00 0.00 C ATOM 24 C PHE A 2 8.731 6.420 -3.117 1.00 0.00 C ATOM 25 O PHE A 2 9.776 6.580 -2.487 1.00 0.00 O ATOM 26 CB PHE A 2 8.419 4.862 -5.055 1.00 0.00 C ATOM 27 CG PHE A 2 8.548 4.613 -6.531 1.00 0.00 C ATOM 28 CD1 PHE A 2 7.613 5.120 -7.421 1.00 0.00 C ATOM 29 CD2 PHE A 2 9.605 3.868 -7.029 1.00 0.00 C ATOM 30 CE1 PHE A 2 7.732 4.889 -8.780 1.00 0.00 C ATOM 31 CE2 PHE A 2 9.729 3.633 -8.386 1.00 0.00 C ATOM 32 CZ PHE A 2 8.790 4.144 -9.262 1.00 0.00 C ATOM 0 HA PHE A 2 7.996 6.966 -5.053 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.078 4.177 -4.521 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.400 4.630 -4.744 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.783 5.702 -7.049 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.341 3.466 -6.349 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.998 5.291 -9.463 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.558 3.051 -8.761 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.884 3.961 -10.322 1.00 0.00 H new ATOM 42 N ASP A 3 7.536 6.342 -2.532 1.00 0.00 N ATOM 43 CA ASP A 3 7.387 6.452 -1.082 1.00 0.00 C ATOM 44 C ASP A 3 6.710 5.212 -0.500 1.00 0.00 C ATOM 45 O ASP A 3 5.523 4.982 -0.721 1.00 0.00 O ATOM 46 CB ASP A 3 6.576 7.700 -0.728 1.00 0.00 C ATOM 47 CG ASP A 3 6.470 7.915 0.768 1.00 0.00 C ATOM 48 OD1 ASP A 3 7.365 8.573 1.338 1.00 0.00 O ATOM 49 OD2 ASP A 3 5.491 7.427 1.370 1.00 0.00 O ATOM 0 H ASP A 3 6.661 6.204 -3.038 1.00 0.00 H new ATOM 0 HA ASP A 3 8.383 6.533 -0.648 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.040 8.574 -1.186 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.575 7.612 -1.151 1.00 0.00 H new ATOM 54 N ILE A 4 7.471 4.429 0.259 1.00 0.00 N ATOM 55 CA ILE A 4 6.954 3.214 0.874 1.00 0.00 C ATOM 56 C ILE A 4 6.255 3.510 2.199 1.00 0.00 C ATOM 57 O ILE A 4 6.850 4.079 3.115 1.00 0.00 O ATOM 58 CB ILE A 4 8.085 2.199 1.127 1.00 0.00 C ATOM 59 CG1 ILE A 4 8.901 1.980 -0.149 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.511 0.883 1.627 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.122 1.106 0.054 1.00 0.00 C ATOM 0 H ILE A 4 8.453 4.617 0.463 1.00 0.00 H new ATOM 0 HA ILE A 4 6.231 2.791 0.176 1.00 0.00 H new ATOM 0 HB ILE A 4 8.748 2.600 1.894 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.261 1.526 -0.906 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.218 2.948 -0.538 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.322 0.175 1.801 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.970 1.052 2.558 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.829 0.476 0.880 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.651 0.995 -0.892 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.783 1.569 0.787 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.812 0.125 0.414 1.00 0.00 H new ATOM 73 N TYR A 5 4.986 3.118 2.288 1.00 0.00 N ATOM 74 CA TYR A 5 4.195 3.324 3.498 1.00 0.00 C ATOM 75 C TYR A 5 4.213 2.072 4.372 1.00 0.00 C ATOM 76 O TYR A 5 4.419 0.964 3.877 1.00 0.00 O ATOM 77 CB TYR A 5 2.750 3.678 3.136 1.00 0.00 C ATOM 78 CG TYR A 5 2.597 5.034 2.481 1.00 0.00 C ATOM 79 CD1 TYR A 5 2.776 5.190 1.112 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.270 6.156 3.231 1.00 0.00 C ATOM 81 CE1 TYR A 5 2.634 6.426 0.510 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.126 7.395 2.637 1.00 0.00 C ATOM 83 CZ TYR A 5 2.309 7.526 1.276 1.00 0.00 C ATOM 84 OH TYR A 5 2.166 8.757 0.681 1.00 0.00 O ATOM 0 H TYR A 5 4.482 2.654 1.532 1.00 0.00 H new ATOM 0 HA TYR A 5 4.637 4.150 4.056 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.356 2.915 2.465 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.142 3.651 4.040 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.030 4.331 0.508 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.126 6.058 4.297 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.777 6.530 -0.555 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.871 8.257 3.236 1.00 0.00 H new ATOM 0 HH TYR A 5 1.213 8.968 0.591 1.00 0.00 H new ATOM 94 N VAL A 6 3.997 2.255 5.671 1.00 0.00 N ATOM 95 CA VAL A 6 3.985 1.136 6.607 1.00 0.00 C ATOM 96 C VAL A 6 2.647 1.044 7.337 1.00 0.00 C ATOM 97 O VAL A 6 2.076 2.059 7.737 1.00 0.00 O ATOM 98 CB VAL A 6 5.125 1.251 7.641 1.00 0.00 C ATOM 99 CG1 VAL A 6 4.958 2.499 8.494 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.187 0.005 8.512 1.00 0.00 C ATOM 0 H VAL A 6 3.828 3.165 6.099 1.00 0.00 H new ATOM 0 HA VAL A 6 4.135 0.230 6.020 1.00 0.00 H new ATOM 0 HB VAL A 6 6.068 1.336 7.100 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.773 2.558 9.215 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.974 3.382 7.855 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.007 2.453 9.024 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.997 0.106 9.234 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.242 -0.116 9.041 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.366 -0.869 7.885 1.00 0.00 H new ATOM 110 N VAL A 7 2.152 -0.179 7.502 1.00 0.00 N ATOM 111 CA VAL A 7 0.881 -0.404 8.182 1.00 0.00 C ATOM 112 C VAL A 7 1.090 -0.568 9.685 1.00 0.00 C ATOM 113 O VAL A 7 1.783 -1.483 10.129 1.00 0.00 O ATOM 114 CB VAL A 7 0.163 -1.653 7.635 1.00 0.00 C ATOM 115 CG1 VAL A 7 -1.241 -1.763 8.212 1.00 0.00 C ATOM 116 CG2 VAL A 7 0.121 -1.621 6.115 1.00 0.00 C ATOM 0 H VAL A 7 2.611 -1.029 7.174 1.00 0.00 H new ATOM 0 HA VAL A 7 0.259 0.472 7.994 1.00 0.00 H new ATOM 0 HB VAL A 7 0.725 -2.535 7.943 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.730 -2.652 7.813 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.183 -1.838 9.298 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.817 -0.879 7.939 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.390 -2.511 5.746 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.415 -0.732 5.784 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.138 -1.598 5.723 1.00 0.00 H new ATOM 126 N THR A 8 0.485 0.326 10.461 1.00 0.00 N ATOM 127 CA THR A 8 0.604 0.284 11.914 1.00 0.00 C ATOM 128 C THR A 8 -0.768 0.298 12.578 1.00 0.00 C ATOM 129 O THR A 8 -0.887 0.582 13.771 1.00 0.00 O ATOM 130 CB THR A 8 1.425 1.475 12.443 1.00 0.00 C ATOM 131 OG1 THR A 8 0.766 2.706 12.126 1.00 0.00 O ATOM 132 CG2 THR A 8 2.826 1.477 11.848 1.00 0.00 C ATOM 0 H THR A 8 -0.093 1.089 10.107 1.00 0.00 H new ATOM 0 HA THR A 8 1.118 -0.645 12.163 1.00 0.00 H new ATOM 0 HB THR A 8 1.507 1.376 13.525 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.294 3.457 12.468 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.385 2.328 12.237 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.337 0.553 12.117 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.760 1.552 10.763 1.00 0.00 H new ATOM 140 N ALA A 9 -1.801 -0.016 11.802 1.00 0.00 N ATOM 141 CA ALA A 9 -3.165 -0.031 12.319 1.00 0.00 C ATOM 142 C ALA A 9 -3.902 -1.302 11.908 1.00 0.00 C ATOM 143 O ALA A 9 -5.084 -1.467 12.211 1.00 0.00 O ATOM 144 CB ALA A 9 -3.923 1.198 11.839 1.00 0.00 C ATOM 0 H ALA A 9 -1.720 -0.263 10.816 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.111 -0.013 13.408 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.940 1.175 12.232 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.418 2.097 12.191 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.955 1.203 10.749 1.00 0.00 H new ATOM 150 N ASP A 10 -3.195 -2.197 11.221 1.00 0.00 N ATOM 151 CA ASP A 10 -3.777 -3.457 10.767 1.00 0.00 C ATOM 152 C ASP A 10 -4.957 -3.214 9.830 1.00 0.00 C ATOM 153 O ASP A 10 -6.060 -2.893 10.273 1.00 0.00 O ATOM 154 CB ASP A 10 -4.227 -4.302 11.962 1.00 0.00 C ATOM 155 CG ASP A 10 -4.978 -5.549 11.539 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.333 -6.480 11.012 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.211 -5.594 11.731 1.00 0.00 O ATOM 0 H ASP A 10 -2.215 -2.072 10.966 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.007 -3.998 10.217 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.355 -4.588 12.550 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.864 -3.700 12.610 1.00 0.00 H new ATOM 162 N TYR A 11 -4.716 -3.370 8.532 1.00 0.00 N ATOM 163 CA TYR A 11 -5.762 -3.169 7.535 1.00 0.00 C ATOM 164 C TYR A 11 -6.292 -4.507 7.029 1.00 0.00 C ATOM 165 O TYR A 11 -5.739 -5.093 6.100 1.00 0.00 O ATOM 166 CB TYR A 11 -5.229 -2.340 6.363 1.00 0.00 C ATOM 167 CG TYR A 11 -6.308 -1.855 5.420 1.00 0.00 C ATOM 168 CD1 TYR A 11 -6.752 -2.651 4.370 1.00 0.00 C ATOM 169 CD2 TYR A 11 -6.884 -0.601 5.580 1.00 0.00 C ATOM 170 CE1 TYR A 11 -7.740 -2.211 3.508 1.00 0.00 C ATOM 171 CE2 TYR A 11 -7.871 -0.154 4.723 1.00 0.00 C ATOM 172 CZ TYR A 11 -8.295 -0.962 3.690 1.00 0.00 C ATOM 173 OH TYR A 11 -9.279 -0.518 2.836 1.00 0.00 O ATOM 0 H TYR A 11 -3.809 -3.634 8.147 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.582 -2.628 8.008 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.688 -1.479 6.755 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.511 -2.939 5.802 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.318 -3.629 4.225 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.555 0.035 6.388 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.075 -2.842 2.698 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.308 0.824 4.862 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.563 0.381 3.104 1.00 0.00 H new ATOM 183 N LEU A 12 -7.362 -4.990 7.655 1.00 0.00 N ATOM 184 CA LEU A 12 -7.969 -6.258 7.264 1.00 0.00 C ATOM 185 C LEU A 12 -9.361 -6.031 6.673 1.00 0.00 C ATOM 186 O LEU A 12 -10.311 -5.751 7.405 1.00 0.00 O ATOM 187 CB LEU A 12 -8.060 -7.201 8.467 1.00 0.00 C ATOM 188 CG LEU A 12 -6.727 -7.786 8.938 1.00 0.00 C ATOM 189 CD1 LEU A 12 -6.918 -8.589 10.216 1.00 0.00 C ATOM 190 CD2 LEU A 12 -6.111 -8.657 7.852 1.00 0.00 C ATOM 0 H LEU A 12 -7.826 -4.523 8.434 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.337 -6.716 6.503 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.516 -6.662 9.298 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.730 -8.023 8.214 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.046 -6.961 9.146 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.959 -8.997 10.536 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.315 -7.941 10.997 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.617 -9.405 10.032 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.164 -9.064 8.206 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.791 -9.475 7.613 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.937 -8.057 6.959 1.00 0.00 H new ATOM 202 N PRO A 13 -9.503 -6.145 5.337 1.00 0.00 N ATOM 203 CA PRO A 13 -10.791 -5.948 4.662 1.00 0.00 C ATOM 204 C PRO A 13 -11.864 -6.905 5.164 1.00 0.00 C ATOM 205 O PRO A 13 -11.653 -8.117 5.219 1.00 0.00 O ATOM 206 CB PRO A 13 -10.480 -6.236 3.190 1.00 0.00 C ATOM 207 CG PRO A 13 -9.009 -6.039 3.062 1.00 0.00 C ATOM 208 CD PRO A 13 -8.426 -6.462 4.379 1.00 0.00 C ATOM 0 HA PRO A 13 -11.187 -4.948 4.842 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.768 -7.251 2.917 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.027 -5.562 2.531 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.604 -6.636 2.245 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.771 -4.998 2.845 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.178 -7.523 4.388 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.510 -5.918 4.608 1.00 0.00 H new ATOM 216 N LEU A 14 -13.017 -6.354 5.530 1.00 0.00 N ATOM 217 CA LEU A 14 -14.125 -7.163 6.017 1.00 0.00 C ATOM 218 C LEU A 14 -15.043 -7.563 4.867 1.00 0.00 C ATOM 219 O LEU A 14 -15.919 -6.797 4.463 1.00 0.00 O ATOM 220 CB LEU A 14 -14.920 -6.399 7.078 1.00 0.00 C ATOM 221 CG LEU A 14 -14.135 -6.021 8.336 1.00 0.00 C ATOM 222 CD1 LEU A 14 -14.959 -5.100 9.222 1.00 0.00 C ATOM 223 CD2 LEU A 14 -13.726 -7.270 9.104 1.00 0.00 C ATOM 0 H LEU A 14 -13.207 -5.352 5.498 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.714 -8.066 6.468 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.313 -5.488 6.628 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -15.777 -7.005 7.373 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.233 -5.491 8.032 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.385 -4.842 10.112 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -15.205 -4.191 8.673 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -15.878 -5.606 9.518 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.169 -6.983 9.996 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.617 -7.825 9.396 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.099 -7.897 8.471 1.00 0.00 H new ATOM 235 N GLY A 15 -14.828 -8.763 4.339 1.00 0.00 N ATOM 236 CA GLY A 15 -15.642 -9.248 3.240 1.00 0.00 C ATOM 237 C GLY A 15 -14.895 -9.249 1.920 1.00 0.00 C ATOM 238 O GLY A 15 -13.726 -9.634 1.861 1.00 0.00 O ATOM 0 H GLY A 15 -14.104 -9.409 4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -15.981 -10.260 3.462 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.532 -8.626 3.149 1.00 0.00 H new ATOM 242 N ALA A 16 -15.572 -8.819 0.859 1.00 0.00 N ATOM 243 CA ALA A 16 -14.968 -8.772 -0.466 1.00 0.00 C ATOM 244 C ALA A 16 -15.106 -7.384 -1.083 1.00 0.00 C ATOM 245 O ALA A 16 -16.202 -6.968 -1.458 1.00 0.00 O ATOM 246 CB ALA A 16 -15.600 -9.818 -1.372 1.00 0.00 C ATOM 0 H ALA A 16 -16.540 -8.498 0.893 1.00 0.00 H new ATOM 0 HA ALA A 16 -13.905 -8.992 -0.361 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.139 -9.771 -2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.446 -10.809 -0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -16.669 -9.624 -1.462 1.00 0.00 H new ATOM 252 N GLU A 17 -13.987 -6.672 -1.182 1.00 0.00 N ATOM 253 CA GLU A 17 -13.985 -5.331 -1.755 1.00 0.00 C ATOM 254 C GLU A 17 -13.364 -5.336 -3.148 1.00 0.00 C ATOM 255 O GLU A 17 -12.230 -5.779 -3.333 1.00 0.00 O ATOM 256 CB GLU A 17 -13.228 -4.361 -0.846 1.00 0.00 C ATOM 257 CG GLU A 17 -13.815 -4.252 0.551 1.00 0.00 C ATOM 258 CD GLU A 17 -13.096 -3.229 1.409 1.00 0.00 C ATOM 259 OE1 GLU A 17 -13.473 -2.040 1.354 1.00 0.00 O ATOM 260 OE2 GLU A 17 -12.158 -3.618 2.136 1.00 0.00 O ATOM 0 H GLU A 17 -13.072 -7.001 -0.873 1.00 0.00 H new ATOM 0 HA GLU A 17 -15.020 -4.999 -1.840 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.189 -4.683 -0.770 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -13.223 -3.373 -1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -14.869 -3.983 0.478 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -13.768 -5.226 1.038 1.00 0.00 H new ATOM 267 N GLN A 18 -14.117 -4.840 -4.123 1.00 0.00 N ATOM 268 CA GLN A 18 -13.653 -4.786 -5.504 1.00 0.00 C ATOM 269 C GLN A 18 -12.430 -3.884 -5.642 1.00 0.00 C ATOM 270 O GLN A 18 -12.272 -2.921 -4.891 1.00 0.00 O ATOM 271 CB GLN A 18 -14.774 -4.282 -6.415 1.00 0.00 C ATOM 272 CG GLN A 18 -16.026 -5.143 -6.370 1.00 0.00 C ATOM 273 CD GLN A 18 -17.147 -4.587 -7.225 1.00 0.00 C ATOM 274 OE1 GLN A 18 -17.260 -3.376 -7.415 1.00 0.00 O ATOM 275 NE2 GLN A 18 -17.988 -5.473 -7.747 1.00 0.00 N ATOM 0 H GLN A 18 -15.056 -4.468 -3.981 1.00 0.00 H new ATOM 0 HA GLN A 18 -13.368 -5.795 -5.802 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -15.033 -3.263 -6.129 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -14.407 -4.242 -7.441 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -15.782 -6.150 -6.708 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -16.368 -5.227 -5.338 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -17.858 -6.468 -7.565 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -18.763 -5.158 -8.330 1.00 0.00 H new ATOM 284 N ASP A 19 -11.569 -4.215 -6.605 1.00 0.00 N ATOM 285 CA ASP A 19 -10.351 -3.449 -6.871 1.00 0.00 C ATOM 286 C ASP A 19 -9.626 -3.074 -5.579 1.00 0.00 C ATOM 287 O ASP A 19 -8.978 -2.029 -5.501 1.00 0.00 O ATOM 288 CB ASP A 19 -10.674 -2.189 -7.680 1.00 0.00 C ATOM 289 CG ASP A 19 -11.556 -1.213 -6.925 1.00 0.00 C ATOM 290 OD1 ASP A 19 -11.009 -0.365 -6.188 1.00 0.00 O ATOM 291 OD2 ASP A 19 -12.793 -1.295 -7.071 1.00 0.00 O ATOM 0 H ASP A 19 -11.695 -5.019 -7.220 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.686 -4.086 -7.455 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.744 -1.692 -7.956 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.169 -2.476 -8.608 1.00 0.00 H new ATOM 296 N ALA A 20 -9.731 -3.934 -4.571 1.00 0.00 N ATOM 297 CA ALA A 20 -9.082 -3.691 -3.289 1.00 0.00 C ATOM 298 C ALA A 20 -8.021 -4.747 -3.004 1.00 0.00 C ATOM 299 O ALA A 20 -8.148 -5.899 -3.421 1.00 0.00 O ATOM 300 CB ALA A 20 -10.113 -3.659 -2.171 1.00 0.00 C ATOM 0 H ALA A 20 -10.259 -4.805 -4.618 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.588 -2.721 -3.338 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.613 -3.477 -1.220 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.832 -2.862 -2.362 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.634 -4.615 -2.129 1.00 0.00 H new ATOM 306 N ILE A 21 -6.972 -4.346 -2.292 1.00 0.00 N ATOM 307 CA ILE A 21 -5.884 -5.255 -1.949 1.00 0.00 C ATOM 308 C ILE A 21 -5.778 -5.433 -0.437 1.00 0.00 C ATOM 309 O ILE A 21 -5.948 -4.481 0.325 1.00 0.00 O ATOM 310 CB ILE A 21 -4.535 -4.746 -2.498 1.00 0.00 C ATOM 311 CG1 ILE A 21 -3.402 -5.704 -2.118 1.00 0.00 C ATOM 312 CG2 ILE A 21 -4.252 -3.343 -1.980 1.00 0.00 C ATOM 313 CD1 ILE A 21 -2.071 -5.351 -2.747 1.00 0.00 C ATOM 0 H ILE A 21 -6.853 -3.396 -1.941 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.112 -6.217 -2.409 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.594 -4.707 -3.586 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.291 -5.710 -1.034 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.678 -6.716 -2.416 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.297 -2.995 -2.375 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.045 -2.669 -2.303 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.210 -3.359 -0.891 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.317 -6.073 -2.433 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.164 -5.373 -3.833 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.772 -4.352 -2.429 1.00 0.00 H new ATOM 325 N THR A 22 -5.497 -6.660 -0.009 1.00 0.00 N ATOM 326 CA THR A 22 -5.367 -6.964 1.411 1.00 0.00 C ATOM 327 C THR A 22 -3.989 -6.574 1.934 1.00 0.00 C ATOM 328 O THR A 22 -2.997 -6.644 1.208 1.00 0.00 O ATOM 329 CB THR A 22 -5.607 -8.460 1.687 1.00 0.00 C ATOM 330 OG1 THR A 22 -4.654 -9.250 0.964 1.00 0.00 O ATOM 331 CG2 THR A 22 -7.017 -8.863 1.281 1.00 0.00 C ATOM 0 H THR A 22 -5.355 -7.460 -0.626 1.00 0.00 H new ATOM 0 HA THR A 22 -6.126 -6.380 1.931 1.00 0.00 H new ATOM 0 HB THR A 22 -5.488 -8.635 2.756 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.812 -10.200 1.146 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.165 -9.924 1.484 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.740 -8.280 1.851 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.157 -8.675 0.217 1.00 0.00 H new ATOM 339 N LEU A 23 -3.934 -6.162 3.197 1.00 0.00 N ATOM 340 CA LEU A 23 -2.675 -5.757 3.816 1.00 0.00 C ATOM 341 C LEU A 23 -2.574 -6.273 5.248 1.00 0.00 C ATOM 342 O LEU A 23 -3.562 -6.720 5.830 1.00 0.00 O ATOM 343 CB LEU A 23 -2.543 -4.232 3.804 1.00 0.00 C ATOM 344 CG LEU A 23 -2.358 -3.604 2.421 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.347 -2.087 2.524 1.00 0.00 C ATOM 346 CD2 LEU A 23 -1.074 -4.102 1.773 1.00 0.00 C ATOM 0 H LEU A 23 -4.745 -6.100 3.812 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.862 -6.193 3.235 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.433 -3.803 4.264 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.695 -3.952 4.429 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.197 -3.903 1.793 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.215 -1.656 1.532 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.292 -1.744 2.945 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.527 -1.772 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.961 -3.644 0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.223 -3.834 2.399 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.118 -5.186 1.665 1.00 0.00 H new ATOM 358 N ARG A 24 -1.369 -6.204 5.807 1.00 0.00 N ATOM 359 CA ARG A 24 -1.128 -6.657 7.171 1.00 0.00 C ATOM 360 C ARG A 24 -0.262 -5.653 7.924 1.00 0.00 C ATOM 361 O ARG A 24 0.649 -5.054 7.350 1.00 0.00 O ATOM 362 CB ARG A 24 -0.444 -8.026 7.163 1.00 0.00 C ATOM 363 CG ARG A 24 -1.237 -9.103 6.438 1.00 0.00 C ATOM 364 CD ARG A 24 -2.531 -9.429 7.166 1.00 0.00 C ATOM 365 NE ARG A 24 -2.291 -9.879 8.533 1.00 0.00 N ATOM 366 CZ ARG A 24 -3.012 -10.817 9.139 1.00 0.00 C ATOM 367 NH1 ARG A 24 -4.015 -11.406 8.500 1.00 0.00 N ATOM 368 NH2 ARG A 24 -2.729 -11.170 10.386 1.00 0.00 N ATOM 0 H ARG A 24 -0.543 -5.837 5.334 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.090 -6.742 7.677 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.535 -7.930 6.693 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.274 -8.343 8.192 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.463 -8.770 5.425 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.631 -10.005 6.350 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.170 -8.546 7.182 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.070 -10.203 6.619 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.526 -9.449 9.053 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.235 -11.139 7.540 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.566 -12.125 8.969 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.958 -10.722 10.880 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.283 -11.890 10.850 1.00 0.00 H new ATOM 382 N GLU A 25 -0.550 -5.471 9.209 1.00 0.00 N ATOM 383 CA GLU A 25 0.210 -4.539 10.035 1.00 0.00 C ATOM 384 C GLU A 25 1.681 -4.940 10.086 1.00 0.00 C ATOM 385 O GLU A 25 2.045 -5.923 10.734 1.00 0.00 O ATOM 386 CB GLU A 25 -0.369 -4.484 11.451 1.00 0.00 C ATOM 387 CG GLU A 25 0.345 -3.503 12.366 1.00 0.00 C ATOM 388 CD GLU A 25 -0.250 -3.467 13.760 1.00 0.00 C ATOM 389 OE1 GLU A 25 -1.221 -2.711 13.971 1.00 0.00 O ATOM 390 OE2 GLU A 25 0.254 -4.196 14.640 1.00 0.00 O ATOM 0 H GLU A 25 -1.302 -5.955 9.700 1.00 0.00 H new ATOM 0 HA GLU A 25 0.136 -3.548 9.586 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.423 -4.212 11.393 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.321 -5.479 11.892 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.399 -3.774 12.432 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.299 -2.505 11.929 1.00 0.00 H new ATOM 397 N GLY A 26 2.520 -4.176 9.393 1.00 0.00 N ATOM 398 CA GLY A 26 3.943 -4.466 9.367 1.00 0.00 C ATOM 399 C GLY A 26 4.455 -4.723 7.964 1.00 0.00 C ATOM 400 O GLY A 26 5.531 -5.296 7.784 1.00 0.00 O ATOM 0 H GLY A 26 2.240 -3.360 8.848 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.489 -3.630 9.803 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.145 -5.338 9.990 1.00 0.00 H new ATOM 404 N GLN A 27 3.684 -4.301 6.966 1.00 0.00 N ATOM 405 CA GLN A 27 4.060 -4.484 5.576 1.00 0.00 C ATOM 406 C GLN A 27 4.624 -3.196 4.985 1.00 0.00 C ATOM 407 O GLN A 27 4.483 -2.119 5.566 1.00 0.00 O ATOM 408 CB GLN A 27 2.839 -4.930 4.781 1.00 0.00 C ATOM 409 CG GLN A 27 2.938 -6.351 4.261 1.00 0.00 C ATOM 410 CD GLN A 27 4.042 -6.523 3.236 1.00 0.00 C ATOM 411 OE1 GLN A 27 5.184 -6.828 3.581 1.00 0.00 O ATOM 412 NE2 GLN A 27 3.707 -6.328 1.966 1.00 0.00 N ATOM 0 H GLN A 27 2.790 -3.828 7.100 1.00 0.00 H new ATOM 0 HA GLN A 27 4.837 -5.247 5.522 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.954 -4.844 5.412 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.697 -4.253 3.939 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.115 -7.028 5.097 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.986 -6.638 3.815 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.749 -6.076 1.724 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.408 -6.430 1.232 1.00 0.00 H new ATOM 421 N TYR A 28 5.262 -3.315 3.824 1.00 0.00 N ATOM 422 CA TYR A 28 5.851 -2.162 3.151 1.00 0.00 C ATOM 423 C TYR A 28 5.479 -2.151 1.671 1.00 0.00 C ATOM 424 O TYR A 28 5.534 -3.181 1.000 1.00 0.00 O ATOM 425 CB TYR A 28 7.372 -2.179 3.303 1.00 0.00 C ATOM 426 CG TYR A 28 7.841 -2.425 4.721 1.00 0.00 C ATOM 427 CD1 TYR A 28 7.673 -1.459 5.705 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.451 -3.622 5.073 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.101 -1.680 7.000 1.00 0.00 C ATOM 430 CE2 TYR A 28 8.881 -3.849 6.367 1.00 0.00 C ATOM 431 CZ TYR A 28 8.704 -2.876 7.327 1.00 0.00 C ATOM 432 OH TYR A 28 9.130 -3.099 8.615 1.00 0.00 O ATOM 0 H TYR A 28 5.384 -4.199 3.330 1.00 0.00 H new ATOM 0 HA TYR A 28 5.456 -1.259 3.616 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.784 -2.952 2.655 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.773 -1.226 2.958 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.201 -0.521 5.454 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.592 -4.387 4.324 1.00 0.00 H new ATOM 0 HE1 TYR A 28 7.964 -0.919 7.753 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.354 -4.785 6.625 1.00 0.00 H new ATOM 0 HH TYR A 28 9.532 -3.991 8.677 1.00 0.00 H new ATOM 442 N VAL A 29 5.099 -0.980 1.171 1.00 0.00 N ATOM 443 CA VAL A 29 4.716 -0.837 -0.230 1.00 0.00 C ATOM 444 C VAL A 29 4.806 0.620 -0.691 1.00 0.00 C ATOM 445 O VAL A 29 4.185 1.506 -0.105 1.00 0.00 O ATOM 446 CB VAL A 29 3.282 -1.361 -0.468 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.327 -0.810 0.579 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.801 -1.009 -1.868 1.00 0.00 C ATOM 0 H VAL A 29 5.048 -0.118 1.713 1.00 0.00 H new ATOM 0 HA VAL A 29 5.418 -1.432 -0.814 1.00 0.00 H new ATOM 0 HB VAL A 29 3.301 -2.447 -0.378 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.323 -1.192 0.393 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.655 -1.121 1.571 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.317 0.279 0.525 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.789 -1.389 -2.011 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.803 0.074 -1.992 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.465 -1.460 -2.605 1.00 0.00 H new ATOM 458 N GLU A 30 5.582 0.858 -1.749 1.00 0.00 N ATOM 459 CA GLU A 30 5.743 2.199 -2.300 1.00 0.00 C ATOM 460 C GLU A 30 4.524 2.606 -3.122 1.00 0.00 C ATOM 461 O GLU A 30 3.817 1.758 -3.667 1.00 0.00 O ATOM 462 CB GLU A 30 7.005 2.279 -3.164 1.00 0.00 C ATOM 463 CG GLU A 30 6.958 1.405 -4.408 1.00 0.00 C ATOM 464 CD GLU A 30 7.399 -0.021 -4.138 1.00 0.00 C ATOM 465 OE1 GLU A 30 8.611 -0.298 -4.255 1.00 0.00 O ATOM 466 OE2 GLU A 30 6.533 -0.858 -3.811 1.00 0.00 O ATOM 0 H GLU A 30 6.109 0.136 -2.241 1.00 0.00 H new ATOM 0 HA GLU A 30 5.841 2.891 -1.464 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.162 3.315 -3.466 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.865 1.989 -2.561 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.943 1.398 -4.804 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.597 1.839 -5.177 1.00 0.00 H new ATOM 473 N VAL A 31 4.288 3.912 -3.208 1.00 0.00 N ATOM 474 CA VAL A 31 3.157 4.445 -3.958 1.00 0.00 C ATOM 475 C VAL A 31 3.521 4.662 -5.425 1.00 0.00 C ATOM 476 O VAL A 31 4.644 5.055 -5.744 1.00 0.00 O ATOM 477 CB VAL A 31 2.668 5.777 -3.353 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.759 6.834 -3.430 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.404 6.253 -4.051 1.00 0.00 C ATOM 0 H VAL A 31 4.869 4.623 -2.765 1.00 0.00 H new ATOM 0 HA VAL A 31 2.355 3.709 -3.896 1.00 0.00 H new ATOM 0 HB VAL A 31 2.432 5.609 -2.302 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.394 7.766 -2.998 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.634 6.495 -2.875 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.032 7.000 -4.472 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.076 7.194 -3.609 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.608 6.402 -5.111 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.620 5.505 -3.934 1.00 0.00 H new ATOM 489 N LEU A 32 2.563 4.402 -6.310 1.00 0.00 N ATOM 490 CA LEU A 32 2.773 4.572 -7.743 1.00 0.00 C ATOM 491 C LEU A 32 2.304 5.950 -8.201 1.00 0.00 C ATOM 492 O LEU A 32 3.117 6.825 -8.501 1.00 0.00 O ATOM 493 CB LEU A 32 2.027 3.486 -8.525 1.00 0.00 C ATOM 494 CG LEU A 32 2.543 2.061 -8.321 1.00 0.00 C ATOM 495 CD1 LEU A 32 1.632 1.063 -9.018 1.00 0.00 C ATOM 496 CD2 LEU A 32 3.970 1.929 -8.834 1.00 0.00 C ATOM 0 H LEU A 32 1.631 4.072 -6.058 1.00 0.00 H new ATOM 0 HA LEU A 32 3.842 4.484 -7.939 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.974 3.517 -8.243 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.080 3.725 -9.587 1.00 0.00 H new ATOM 0 HG LEU A 32 2.542 1.844 -7.253 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.013 0.053 -8.864 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.626 1.139 -8.605 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.603 1.281 -10.086 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.319 0.908 -8.680 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.998 2.165 -9.898 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.617 2.619 -8.292 1.00 0.00 H new ATOM 508 N ASP A 33 0.987 6.136 -8.253 1.00 0.00 N ATOM 509 CA ASP A 33 0.410 7.407 -8.673 1.00 0.00 C ATOM 510 C ASP A 33 0.100 8.294 -7.471 1.00 0.00 C ATOM 511 O ASP A 33 0.444 7.961 -6.337 1.00 0.00 O ATOM 512 CB ASP A 33 -0.862 7.173 -9.490 1.00 0.00 C ATOM 513 CG ASP A 33 -0.569 6.592 -10.859 1.00 0.00 C ATOM 514 OD1 ASP A 33 -0.468 5.352 -10.968 1.00 0.00 O ATOM 515 OD2 ASP A 33 -0.441 7.376 -11.822 1.00 0.00 O ATOM 0 H ASP A 33 0.301 5.422 -8.009 1.00 0.00 H new ATOM 0 HA ASP A 33 1.145 7.917 -9.296 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.522 6.498 -8.945 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.396 8.116 -9.605 1.00 0.00 H new ATOM 520 N ALA A 34 -0.550 9.424 -7.727 1.00 0.00 N ATOM 521 CA ALA A 34 -0.905 10.361 -6.667 1.00 0.00 C ATOM 522 C ALA A 34 -2.254 11.020 -6.941 1.00 0.00 C ATOM 523 O ALA A 34 -2.628 11.988 -6.278 1.00 0.00 O ATOM 524 CB ALA A 34 0.180 11.417 -6.515 1.00 0.00 C ATOM 0 H ALA A 34 -0.842 9.714 -8.660 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.989 9.802 -5.735 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.096 12.111 -5.721 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.124 10.935 -6.263 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.290 11.963 -7.452 1.00 0.00 H new ATOM 530 N ALA A 35 -2.982 10.486 -7.918 1.00 0.00 N ATOM 531 CA ALA A 35 -4.290 11.023 -8.280 1.00 0.00 C ATOM 532 C ALA A 35 -5.325 10.741 -7.194 1.00 0.00 C ATOM 533 O ALA A 35 -5.267 9.710 -6.522 1.00 0.00 O ATOM 534 CB ALA A 35 -4.746 10.441 -9.609 1.00 0.00 C ATOM 0 H ALA A 35 -2.688 9.682 -8.473 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.196 12.104 -8.379 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.723 10.849 -9.869 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.026 10.700 -10.386 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.816 9.356 -9.526 1.00 0.00 H new ATOM 540 N HIS A 36 -6.272 11.665 -7.033 1.00 0.00 N ATOM 541 CA HIS A 36 -7.329 11.530 -6.033 1.00 0.00 C ATOM 542 C HIS A 36 -6.751 11.427 -4.620 1.00 0.00 C ATOM 543 O HIS A 36 -6.327 10.352 -4.196 1.00 0.00 O ATOM 544 CB HIS A 36 -8.194 10.302 -6.333 1.00 0.00 C ATOM 545 CG HIS A 36 -9.015 10.436 -7.578 1.00 0.00 C ATOM 546 ND1 HIS A 36 -8.626 9.920 -8.797 1.00 0.00 N ATOM 547 CD2 HIS A 36 -10.213 11.030 -7.790 1.00 0.00 C ATOM 548 CE1 HIS A 36 -9.549 10.191 -9.703 1.00 0.00 C ATOM 549 NE2 HIS A 36 -10.523 10.863 -9.116 1.00 0.00 N ATOM 0 H HIS A 36 -6.328 12.520 -7.586 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.948 12.426 -6.083 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -7.549 9.428 -6.425 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -8.858 10.121 -5.488 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.814 11.541 -7.052 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.513 9.911 -10.745 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -11.369 11.203 -9.574 1.00 0.00 H new ATOM 558 N PRO A 37 -6.724 12.549 -3.871 1.00 0.00 N ATOM 559 CA PRO A 37 -6.196 12.572 -2.499 1.00 0.00 C ATOM 560 C PRO A 37 -6.835 11.507 -1.613 1.00 0.00 C ATOM 561 O PRO A 37 -6.242 11.067 -0.628 1.00 0.00 O ATOM 562 CB PRO A 37 -6.572 13.973 -2.010 1.00 0.00 C ATOM 563 CG PRO A 37 -6.618 14.786 -3.238 1.00 0.00 C ATOM 564 CD PRO A 37 -7.194 13.885 -4.293 1.00 0.00 C ATOM 0 HA PRO A 37 -5.127 12.362 -2.465 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.534 13.971 -1.498 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.836 14.359 -1.304 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.236 15.673 -3.099 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.623 15.132 -3.518 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.282 13.941 -4.323 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.834 14.145 -5.288 1.00 0.00 H new ATOM 572 N LEU A 38 -8.049 11.100 -1.972 1.00 0.00 N ATOM 573 CA LEU A 38 -8.777 10.084 -1.216 1.00 0.00 C ATOM 574 C LEU A 38 -8.004 8.769 -1.184 1.00 0.00 C ATOM 575 O LEU A 38 -7.547 8.330 -0.128 1.00 0.00 O ATOM 576 CB LEU A 38 -10.164 9.863 -1.828 1.00 0.00 C ATOM 577 CG LEU A 38 -10.999 8.758 -1.178 1.00 0.00 C ATOM 578 CD1 LEU A 38 -11.343 9.118 0.259 1.00 0.00 C ATOM 579 CD2 LEU A 38 -12.265 8.506 -1.983 1.00 0.00 C ATOM 0 H LEU A 38 -8.551 11.459 -2.784 1.00 0.00 H new ATOM 0 HA LEU A 38 -8.891 10.439 -0.192 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.721 10.798 -1.770 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -10.043 9.629 -2.886 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.407 7.843 -1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -11.937 8.319 0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -10.425 9.248 0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.914 10.046 0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -12.848 7.717 -1.507 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -12.858 9.420 -2.025 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -11.998 8.200 -2.995 1.00 0.00 H new ATOM 591 N ARG A 39 -7.859 8.144 -2.350 1.00 0.00 N ATOM 592 CA ARG A 39 -7.141 6.881 -2.456 1.00 0.00 C ATOM 593 C ARG A 39 -6.031 6.972 -3.499 1.00 0.00 C ATOM 594 O ARG A 39 -6.233 7.509 -4.589 1.00 0.00 O ATOM 595 CB ARG A 39 -8.106 5.749 -2.820 1.00 0.00 C ATOM 596 CG ARG A 39 -8.834 5.971 -4.137 1.00 0.00 C ATOM 597 CD ARG A 39 -9.719 4.788 -4.494 1.00 0.00 C ATOM 598 NE ARG A 39 -10.731 4.532 -3.473 1.00 0.00 N ATOM 599 CZ ARG A 39 -11.783 3.741 -3.661 1.00 0.00 C ATOM 600 NH1 ARG A 39 -11.960 3.135 -4.828 1.00 0.00 N ATOM 601 NH2 ARG A 39 -12.659 3.556 -2.683 1.00 0.00 N ATOM 0 H ARG A 39 -8.230 8.493 -3.234 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.689 6.667 -1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.551 4.813 -2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.841 5.638 -2.022 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.442 6.873 -4.070 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.107 6.135 -4.932 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.208 4.977 -5.450 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.101 3.899 -4.623 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.625 4.985 -2.565 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.288 3.276 -5.583 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.768 2.529 -4.970 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.526 4.021 -1.785 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.466 2.949 -2.829 1.00 0.00 H new ATOM 615 N TRP A 40 -4.860 6.448 -3.157 1.00 0.00 N ATOM 616 CA TRP A 40 -3.720 6.470 -4.065 1.00 0.00 C ATOM 617 C TRP A 40 -3.369 5.059 -4.528 1.00 0.00 C ATOM 618 O TRP A 40 -3.619 4.083 -3.822 1.00 0.00 O ATOM 619 CB TRP A 40 -2.507 7.115 -3.390 1.00 0.00 C ATOM 620 CG TRP A 40 -2.697 8.570 -3.075 1.00 0.00 C ATOM 621 CD1 TRP A 40 -3.322 9.504 -3.851 1.00 0.00 C ATOM 622 CD2 TRP A 40 -2.250 9.257 -1.902 1.00 0.00 C ATOM 623 NE1 TRP A 40 -3.298 10.728 -3.228 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.643 10.603 -2.031 1.00 0.00 C ATOM 625 CE3 TRP A 40 -1.557 8.866 -0.753 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -2.367 11.556 -1.054 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -1.282 9.814 0.216 1.00 0.00 C ATOM 628 CH2 TRP A 40 -1.688 11.146 0.060 1.00 0.00 C ATOM 0 H TRP A 40 -4.675 6.003 -2.258 1.00 0.00 H new ATOM 0 HA TRP A 40 -3.995 7.064 -4.936 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.287 6.578 -2.467 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.638 7.003 -4.039 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -3.770 9.309 -4.814 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.702 11.589 -3.596 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.242 7.841 -0.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.678 12.583 -1.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -0.746 9.523 1.107 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -1.460 11.863 0.835 1.00 0.00 H new ATOM 639 N LEU A 41 -2.788 4.962 -5.719 1.00 0.00 N ATOM 640 CA LEU A 41 -2.401 3.672 -6.278 1.00 0.00 C ATOM 641 C LEU A 41 -1.085 3.197 -5.670 1.00 0.00 C ATOM 642 O LEU A 41 -0.150 3.981 -5.513 1.00 0.00 O ATOM 643 CB LEU A 41 -2.267 3.775 -7.800 1.00 0.00 C ATOM 644 CG LEU A 41 -1.990 2.451 -8.518 1.00 0.00 C ATOM 645 CD1 LEU A 41 -3.154 1.488 -8.338 1.00 0.00 C ATOM 646 CD2 LEU A 41 -1.724 2.695 -9.996 1.00 0.00 C ATOM 0 H LEU A 41 -2.575 5.761 -6.316 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.177 2.946 -6.038 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.185 4.203 -8.202 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.462 4.472 -8.032 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.102 2.000 -8.075 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.937 0.554 -8.856 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.301 1.289 -7.276 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.060 1.930 -8.753 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.529 1.744 -10.492 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.595 3.169 -10.449 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.857 3.347 -10.107 1.00 0.00 H new ATOM 658 N VAL A 42 -1.019 1.913 -5.327 1.00 0.00 N ATOM 659 CA VAL A 42 0.189 1.344 -4.733 1.00 0.00 C ATOM 660 C VAL A 42 0.438 -0.080 -5.224 1.00 0.00 C ATOM 661 O VAL A 42 -0.499 -0.812 -5.543 1.00 0.00 O ATOM 662 CB VAL A 42 0.110 1.336 -3.194 1.00 0.00 C ATOM 663 CG1 VAL A 42 0.040 2.756 -2.654 1.00 0.00 C ATOM 664 CG2 VAL A 42 -1.084 0.522 -2.722 1.00 0.00 C ATOM 0 H VAL A 42 -1.784 1.249 -5.449 1.00 0.00 H new ATOM 0 HA VAL A 42 1.017 1.980 -5.047 1.00 0.00 H new ATOM 0 HB VAL A 42 1.015 0.868 -2.807 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.015 2.729 -1.566 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.931 3.305 -2.959 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.846 3.253 -3.050 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.121 0.529 -1.633 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.001 0.957 -3.119 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.987 -0.505 -3.075 1.00 0.00 H new ATOM 674 N ARG A 43 1.710 -0.461 -5.277 1.00 0.00 N ATOM 675 CA ARG A 43 2.099 -1.797 -5.722 1.00 0.00 C ATOM 676 C ARG A 43 3.186 -2.365 -4.815 1.00 0.00 C ATOM 677 O ARG A 43 4.313 -1.873 -4.802 1.00 0.00 O ATOM 678 CB ARG A 43 2.594 -1.751 -7.168 1.00 0.00 C ATOM 679 CG ARG A 43 2.982 -3.111 -7.728 1.00 0.00 C ATOM 680 CD ARG A 43 3.574 -2.991 -9.124 1.00 0.00 C ATOM 681 NE ARG A 43 2.638 -2.390 -10.069 1.00 0.00 N ATOM 682 CZ ARG A 43 3.010 -1.781 -11.191 1.00 0.00 C ATOM 683 NH1 ARG A 43 4.297 -1.685 -11.500 1.00 0.00 N ATOM 684 NH2 ARG A 43 2.098 -1.266 -12.005 1.00 0.00 N ATOM 0 H ARG A 43 2.493 0.138 -5.016 1.00 0.00 H new ATOM 0 HA ARG A 43 1.225 -2.446 -5.669 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.814 -1.319 -7.795 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.455 -1.085 -7.226 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.705 -3.586 -7.065 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.105 -3.757 -7.758 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.482 -2.389 -9.082 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.863 -3.980 -9.480 1.00 0.00 H new ATOM 0 HE ARG A 43 1.642 -2.440 -9.857 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.002 -2.079 -10.877 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.581 -1.218 -12.361 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.108 -1.336 -11.771 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.387 -0.800 -12.865 1.00 0.00 H new ATOM 698 N THR A 44 2.839 -3.400 -4.055 1.00 0.00 N ATOM 699 CA THR A 44 3.784 -4.028 -3.137 1.00 0.00 C ATOM 700 C THR A 44 5.024 -4.530 -3.868 1.00 0.00 C ATOM 701 O THR A 44 4.984 -4.800 -5.069 1.00 0.00 O ATOM 702 CB THR A 44 3.140 -5.204 -2.379 1.00 0.00 C ATOM 703 OG1 THR A 44 2.829 -6.264 -3.291 1.00 0.00 O ATOM 704 CG2 THR A 44 1.873 -4.759 -1.665 1.00 0.00 C ATOM 0 H THR A 44 1.910 -3.822 -4.057 1.00 0.00 H new ATOM 0 HA THR A 44 4.077 -3.259 -2.422 1.00 0.00 H new ATOM 0 HB THR A 44 3.853 -5.561 -1.635 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.422 -7.008 -2.801 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.436 -5.607 -1.137 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.115 -3.972 -0.951 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.158 -4.379 -2.395 1.00 0.00 H new ATOM 712 N LYS A 45 6.126 -4.654 -3.133 1.00 0.00 N ATOM 713 CA LYS A 45 7.383 -5.124 -3.705 1.00 0.00 C ATOM 714 C LYS A 45 7.445 -6.652 -3.701 1.00 0.00 C ATOM 715 O LYS A 45 7.118 -7.285 -2.696 1.00 0.00 O ATOM 716 CB LYS A 45 8.568 -4.551 -2.924 1.00 0.00 C ATOM 717 CG LYS A 45 8.652 -3.034 -2.977 1.00 0.00 C ATOM 718 CD LYS A 45 9.699 -2.487 -2.015 1.00 0.00 C ATOM 719 CE LYS A 45 11.098 -2.975 -2.363 1.00 0.00 C ATOM 720 NZ LYS A 45 11.452 -4.223 -1.631 1.00 0.00 N ATOM 0 H LYS A 45 6.173 -4.435 -2.138 1.00 0.00 H new ATOM 0 HA LYS A 45 7.436 -4.779 -4.737 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.494 -4.867 -1.883 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.492 -4.972 -3.320 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.893 -2.719 -3.992 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.679 -2.608 -2.734 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.678 -1.397 -2.037 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.451 -2.790 -0.998 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.163 -3.153 -3.436 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.823 -2.197 -2.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.340 -4.080 -1.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.692 -4.460 -0.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.571 -5.002 -2.310 1.00 0.00 H new ATOM 734 N PRO A 46 7.860 -7.269 -4.824 1.00 0.00 N ATOM 735 CA PRO A 46 7.958 -8.726 -4.930 1.00 0.00 C ATOM 736 C PRO A 46 9.207 -9.277 -4.249 1.00 0.00 C ATOM 737 O PRO A 46 10.296 -8.720 -4.383 1.00 0.00 O ATOM 738 CB PRO A 46 8.025 -8.960 -6.437 1.00 0.00 C ATOM 739 CG PRO A 46 8.673 -7.733 -6.981 1.00 0.00 C ATOM 740 CD PRO A 46 8.261 -6.599 -6.079 1.00 0.00 C ATOM 0 HA PRO A 46 7.125 -9.229 -4.440 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.604 -9.852 -6.674 1.00 0.00 H new ATOM 0 HB3 PRO A 46 7.031 -9.104 -6.860 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.757 -7.841 -6.998 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.355 -7.548 -8.007 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.082 -5.901 -5.914 1.00 0.00 H new ATOM 0 HD3 PRO A 46 7.438 -6.027 -6.507 1.00 0.00 H new ATOM 806 N PRO A 51 4.939 -12.791 -6.428 1.00 0.00 N ATOM 807 CA PRO A 51 4.591 -11.755 -7.407 1.00 0.00 C ATOM 808 C PRO A 51 4.116 -10.466 -6.745 1.00 0.00 C ATOM 809 O PRO A 51 3.608 -10.482 -5.624 1.00 0.00 O ATOM 810 CB PRO A 51 3.456 -12.395 -8.213 1.00 0.00 C ATOM 811 CG PRO A 51 2.893 -13.432 -7.307 1.00 0.00 C ATOM 812 CD PRO A 51 4.067 -13.973 -6.555 1.00 0.00 C ATOM 0 HA PRO A 51 5.449 -11.462 -8.012 1.00 0.00 H new ATOM 0 HB2 PRO A 51 2.702 -11.658 -8.490 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.826 -12.836 -9.139 1.00 0.00 H new ATOM 0 HG2 PRO A 51 2.154 -13.004 -6.629 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.391 -14.218 -7.871 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.777 -14.370 -5.582 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.557 -14.782 -7.096 1.00 0.00 H new ATOM 820 N SER A 52 4.284 -9.351 -7.449 1.00 0.00 N ATOM 821 CA SER A 52 3.877 -8.049 -6.933 1.00 0.00 C ATOM 822 C SER A 52 2.450 -7.714 -7.354 1.00 0.00 C ATOM 823 O SER A 52 2.115 -7.756 -8.537 1.00 0.00 O ATOM 824 CB SER A 52 4.834 -6.964 -7.426 1.00 0.00 C ATOM 825 OG SER A 52 4.847 -6.901 -8.842 1.00 0.00 O ATOM 0 H SER A 52 4.700 -9.323 -8.380 1.00 0.00 H new ATOM 0 HA SER A 52 3.912 -8.091 -5.844 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.535 -5.998 -7.019 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.840 -7.167 -7.059 1.00 0.00 H new ATOM 0 HG SER A 52 3.989 -7.220 -9.192 1.00 0.00 H new ATOM 831 N ARG A 53 1.613 -7.382 -6.375 1.00 0.00 N ATOM 832 CA ARG A 53 0.222 -7.033 -6.639 1.00 0.00 C ATOM 833 C ARG A 53 0.019 -5.523 -6.573 1.00 0.00 C ATOM 834 O ARG A 53 0.830 -4.804 -5.988 1.00 0.00 O ATOM 835 CB ARG A 53 -0.702 -7.724 -5.639 1.00 0.00 C ATOM 836 CG ARG A 53 -0.723 -9.236 -5.777 1.00 0.00 C ATOM 837 CD ARG A 53 -1.920 -9.835 -5.064 1.00 0.00 C ATOM 838 NE ARG A 53 -2.004 -11.282 -5.244 1.00 0.00 N ATOM 839 CZ ARG A 53 -3.090 -11.998 -4.967 1.00 0.00 C ATOM 840 NH1 ARG A 53 -4.182 -11.402 -4.505 1.00 0.00 N ATOM 841 NH2 ARG A 53 -3.086 -13.311 -5.156 1.00 0.00 N ATOM 0 H ARG A 53 1.875 -7.348 -5.390 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.025 -7.374 -7.644 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -0.389 -7.464 -4.628 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.714 -7.341 -5.768 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -0.752 -9.507 -6.832 1.00 0.00 H new ATOM 0 HG3 ARG A 53 0.196 -9.654 -5.365 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -1.859 -9.606 -4.000 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.833 -9.371 -5.438 1.00 0.00 H new ATOM 0 HE ARG A 53 -1.184 -11.771 -5.602 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -4.190 -10.392 -4.361 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -5.013 -11.954 -4.293 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -2.250 -13.772 -5.514 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -3.919 -13.859 -4.943 1.00 0.00 H new ATOM 855 N GLN A 54 -1.068 -5.047 -7.174 1.00 0.00 N ATOM 856 CA GLN A 54 -1.377 -3.621 -7.178 1.00 0.00 C ATOM 857 C GLN A 54 -2.836 -3.384 -6.801 1.00 0.00 C ATOM 858 O GLN A 54 -3.744 -3.962 -7.397 1.00 0.00 O ATOM 859 CB GLN A 54 -1.086 -3.021 -8.556 1.00 0.00 C ATOM 860 CG GLN A 54 -1.497 -1.564 -8.688 1.00 0.00 C ATOM 861 CD GLN A 54 -1.433 -1.071 -10.120 1.00 0.00 C ATOM 862 OE1 GLN A 54 -0.406 -0.567 -10.571 1.00 0.00 O ATOM 863 NE2 GLN A 54 -2.537 -1.215 -10.844 1.00 0.00 N ATOM 0 H GLN A 54 -1.749 -5.628 -7.664 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.745 -3.131 -6.437 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.019 -3.108 -8.762 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.606 -3.606 -9.314 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.512 -1.440 -8.309 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -0.847 -0.949 -8.066 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.367 -1.639 -10.430 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -2.555 -0.902 -11.815 1.00 0.00 H new ATOM 872 N GLY A 55 -3.051 -2.527 -5.806 1.00 0.00 N ATOM 873 CA GLY A 55 -4.399 -2.225 -5.362 1.00 0.00 C ATOM 874 C GLY A 55 -4.515 -0.837 -4.759 1.00 0.00 C ATOM 875 O GLY A 55 -3.508 -0.220 -4.413 1.00 0.00 O ATOM 0 H GLY A 55 -2.314 -2.036 -5.300 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.084 -2.309 -6.206 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.710 -2.965 -4.625 1.00 0.00 H new ATOM 879 N TRP A 56 -5.744 -0.344 -4.638 1.00 0.00 N ATOM 880 CA TRP A 56 -5.983 0.974 -4.063 1.00 0.00 C ATOM 881 C TRP A 56 -6.247 0.866 -2.564 1.00 0.00 C ATOM 882 O TRP A 56 -7.081 0.074 -2.128 1.00 0.00 O ATOM 883 CB TRP A 56 -7.171 1.652 -4.749 1.00 0.00 C ATOM 884 CG TRP A 56 -6.976 1.856 -6.221 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.207 0.946 -7.212 1.00 0.00 C ATOM 886 CD2 TRP A 56 -6.514 3.047 -6.867 1.00 0.00 C ATOM 887 NE1 TRP A 56 -6.917 1.499 -8.436 1.00 0.00 N ATOM 888 CE2 TRP A 56 -6.489 2.788 -8.251 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.120 4.308 -6.412 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -6.085 3.742 -9.181 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -5.719 5.255 -7.336 1.00 0.00 C ATOM 892 CH2 TRP A 56 -5.705 4.967 -8.706 1.00 0.00 C ATOM 0 H TRP A 56 -6.588 -0.837 -4.930 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.090 1.579 -4.222 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -8.065 1.049 -4.589 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.350 2.618 -4.277 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -7.565 -0.061 -7.057 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -7.006 1.027 -9.336 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.129 4.539 -5.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -6.072 3.523 -10.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -5.412 6.233 -6.995 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -5.387 5.729 -9.403 1.00 0.00 H new ATOM 903 N VAL A 57 -5.532 1.667 -1.776 1.00 0.00 N ATOM 904 CA VAL A 57 -5.692 1.651 -0.327 1.00 0.00 C ATOM 905 C VAL A 57 -5.877 3.060 0.230 1.00 0.00 C ATOM 906 O VAL A 57 -5.569 4.047 -0.437 1.00 0.00 O ATOM 907 CB VAL A 57 -4.482 0.993 0.364 1.00 0.00 C ATOM 908 CG1 VAL A 57 -4.352 -0.461 -0.057 1.00 0.00 C ATOM 909 CG2 VAL A 57 -3.206 1.762 0.054 1.00 0.00 C ATOM 0 H VAL A 57 -4.839 2.333 -2.117 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.587 1.065 -0.118 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.643 1.022 1.442 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.492 -0.909 0.441 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -5.256 -1.003 0.222 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -4.215 -0.516 -1.137 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.362 1.282 0.551 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.037 1.768 -1.023 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.303 2.787 0.412 1.00 0.00 H new ATOM 919 N SER A 58 -6.381 3.141 1.459 1.00 0.00 N ATOM 920 CA SER A 58 -6.604 4.426 2.112 1.00 0.00 C ATOM 921 C SER A 58 -5.367 4.852 2.907 1.00 0.00 C ATOM 922 O SER A 58 -5.001 4.195 3.882 1.00 0.00 O ATOM 923 CB SER A 58 -7.816 4.342 3.042 1.00 0.00 C ATOM 924 OG SER A 58 -8.989 3.999 2.325 1.00 0.00 O ATOM 0 H SER A 58 -6.642 2.331 2.022 1.00 0.00 H new ATOM 0 HA SER A 58 -6.796 5.172 1.341 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.631 3.600 3.819 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.960 5.299 3.544 1.00 0.00 H new ATOM 0 HG SER A 58 -9.748 3.950 2.943 1.00 0.00 H new ATOM 930 N PRO A 59 -4.704 5.955 2.505 1.00 0.00 N ATOM 931 CA PRO A 59 -3.507 6.447 3.197 1.00 0.00 C ATOM 932 C PRO A 59 -3.830 7.060 4.555 1.00 0.00 C ATOM 933 O PRO A 59 -2.936 7.513 5.270 1.00 0.00 O ATOM 934 CB PRO A 59 -2.963 7.515 2.247 1.00 0.00 C ATOM 935 CG PRO A 59 -4.158 7.998 1.502 1.00 0.00 C ATOM 936 CD PRO A 59 -5.062 6.804 1.351 1.00 0.00 C ATOM 0 HA PRO A 59 -2.802 5.644 3.409 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.483 8.326 2.795 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.215 7.101 1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.658 8.800 2.044 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.875 8.399 0.529 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.113 7.091 1.374 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.893 6.289 0.405 1.00 0.00 H new ATOM 944 N ALA A 60 -5.111 7.071 4.906 1.00 0.00 N ATOM 945 CA ALA A 60 -5.551 7.626 6.180 1.00 0.00 C ATOM 946 C ALA A 60 -5.154 6.721 7.342 1.00 0.00 C ATOM 947 O ALA A 60 -5.365 7.060 8.507 1.00 0.00 O ATOM 948 CB ALA A 60 -7.057 7.844 6.170 1.00 0.00 C ATOM 0 H ALA A 60 -5.864 6.701 4.325 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.056 8.587 6.318 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.371 8.259 7.128 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.319 8.537 5.371 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.561 6.892 6.004 1.00 0.00 H new ATOM 954 N TYR A 61 -4.576 5.567 7.017 1.00 0.00 N ATOM 955 CA TYR A 61 -4.147 4.613 8.033 1.00 0.00 C ATOM 956 C TYR A 61 -2.707 4.168 7.792 1.00 0.00 C ATOM 957 O TYR A 61 -2.217 3.243 8.440 1.00 0.00 O ATOM 958 CB TYR A 61 -5.074 3.396 8.044 1.00 0.00 C ATOM 959 CG TYR A 61 -6.509 3.727 8.389 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.888 3.960 9.706 1.00 0.00 C ATOM 961 CD2 TYR A 61 -7.482 3.806 7.401 1.00 0.00 C ATOM 962 CE1 TYR A 61 -8.198 4.263 10.027 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.794 4.109 7.716 1.00 0.00 C ATOM 964 CZ TYR A 61 -9.147 4.336 9.029 1.00 0.00 C ATOM 965 OH TYR A 61 -10.450 4.639 9.345 1.00 0.00 O ATOM 0 H TYR A 61 -4.395 5.271 6.058 1.00 0.00 H new ATOM 0 HA TYR A 61 -4.197 5.108 9.003 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -5.046 2.920 7.064 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -4.696 2.669 8.762 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -6.148 3.903 10.490 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -7.210 3.628 6.371 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -8.477 4.442 11.055 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.539 4.168 6.936 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.990 4.652 8.528 1.00 0.00 H new ATOM 975 N LEU A 62 -2.033 4.834 6.858 1.00 0.00 N ATOM 976 CA LEU A 62 -0.648 4.506 6.533 1.00 0.00 C ATOM 977 C LEU A 62 0.307 5.596 7.006 1.00 0.00 C ATOM 978 O LEU A 62 -0.086 6.750 7.181 1.00 0.00 O ATOM 979 CB LEU A 62 -0.484 4.304 5.022 1.00 0.00 C ATOM 980 CG LEU A 62 -0.751 2.885 4.510 1.00 0.00 C ATOM 981 CD1 LEU A 62 0.164 1.883 5.196 1.00 0.00 C ATOM 982 CD2 LEU A 62 -2.210 2.507 4.714 1.00 0.00 C ATOM 0 H LEU A 62 -2.423 5.603 6.313 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.401 3.580 7.052 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.157 4.989 4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.532 4.586 4.744 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.538 2.863 3.441 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.043 0.882 4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.203 2.140 4.992 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.011 1.907 6.272 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.379 1.496 4.344 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.452 2.550 5.776 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.846 3.204 4.169 1.00 0.00 H new ATOM 994 N ASP A 63 1.563 5.215 7.214 1.00 0.00 N ATOM 995 CA ASP A 63 2.589 6.152 7.656 1.00 0.00 C ATOM 996 C ASP A 63 3.785 6.106 6.711 1.00 0.00 C ATOM 997 O ASP A 63 4.516 5.117 6.669 1.00 0.00 O ATOM 998 CB ASP A 63 3.031 5.823 9.084 1.00 0.00 C ATOM 999 CG ASP A 63 4.033 6.827 9.623 1.00 0.00 C ATOM 1000 OD1 ASP A 63 5.248 6.617 9.427 1.00 0.00 O ATOM 1001 OD2 ASP A 63 3.601 7.820 10.244 1.00 0.00 O ATOM 0 H ASP A 63 1.896 4.260 7.083 1.00 0.00 H new ATOM 0 HA ASP A 63 2.170 7.158 7.645 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.158 5.799 9.736 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.472 4.826 9.105 1.00 0.00 H new ATOM 1006 N ARG A 64 3.977 7.179 5.953 1.00 0.00 N ATOM 1007 CA ARG A 64 5.077 7.257 4.998 1.00 0.00 C ATOM 1008 C ARG A 64 6.424 7.038 5.681 1.00 0.00 C ATOM 1009 O ARG A 64 6.604 7.375 6.852 1.00 0.00 O ATOM 1010 CB ARG A 64 5.065 8.609 4.285 1.00 0.00 C ATOM 1011 CG ARG A 64 5.384 9.781 5.197 1.00 0.00 C ATOM 1012 CD ARG A 64 4.994 11.103 4.557 1.00 0.00 C ATOM 1013 NE ARG A 64 3.547 11.229 4.407 1.00 0.00 N ATOM 1014 CZ ARG A 64 2.962 12.097 3.586 1.00 0.00 C ATOM 1015 NH1 ARG A 64 3.698 12.915 2.844 1.00 0.00 N ATOM 1016 NH2 ARG A 64 1.639 12.150 3.510 1.00 0.00 N ATOM 0 H ARG A 64 3.384 8.009 5.981 1.00 0.00 H new ATOM 0 HA ARG A 64 4.938 6.463 4.264 1.00 0.00 H new ATOM 0 HB2 ARG A 64 5.788 8.587 3.470 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.084 8.765 3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 64 4.855 9.663 6.143 1.00 0.00 H new ATOM 0 HG3 ARG A 64 6.450 9.786 5.426 1.00 0.00 H new ATOM 0 HD2 ARG A 64 5.369 11.926 5.166 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.469 11.187 3.580 1.00 0.00 H new ATOM 0 HE ARG A 64 2.951 10.617 4.963 1.00 0.00 H new ATOM 0 HH11 ARG A 64 4.716 12.879 2.902 1.00 0.00 H new ATOM 0 HH12 ARG A 64 3.246 13.579 2.216 1.00 0.00 H new ATOM 0 HH21 ARG A 64 1.070 11.525 4.081 1.00 0.00 H new ATOM 0 HH22 ARG A 64 1.191 12.816 2.880 1.00 0.00 H new ATOM 1030 N ARG A 65 7.365 6.470 4.934 1.00 0.00 N ATOM 1031 CA ARG A 65 8.702 6.202 5.449 1.00 0.00 C ATOM 1032 C ARG A 65 9.752 6.479 4.379 1.00 0.00 C ATOM 1033 O ARG A 65 9.566 6.140 3.211 1.00 0.00 O ATOM 1034 CB ARG A 65 8.807 4.748 5.923 1.00 0.00 C ATOM 1035 CG ARG A 65 10.179 4.371 6.465 1.00 0.00 C ATOM 1036 CD ARG A 65 10.411 4.930 7.862 1.00 0.00 C ATOM 1037 NE ARG A 65 10.484 6.389 7.869 1.00 0.00 N ATOM 1038 CZ ARG A 65 10.598 7.117 8.976 1.00 0.00 C ATOM 1039 NH1 ARG A 65 10.655 6.526 10.162 1.00 0.00 N ATOM 1040 NH2 ARG A 65 10.658 8.440 8.897 1.00 0.00 N ATOM 0 H ARG A 65 7.225 6.185 3.965 1.00 0.00 H new ATOM 0 HA ARG A 65 8.884 6.864 6.296 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.061 4.575 6.699 1.00 0.00 H new ATOM 0 HB3 ARG A 65 8.562 4.087 5.092 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.274 3.285 6.488 1.00 0.00 H new ATOM 0 HG3 ARG A 65 10.950 4.745 5.792 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.605 4.605 8.520 1.00 0.00 H new ATOM 0 HD3 ARG A 65 11.337 4.520 8.266 1.00 0.00 H new ATOM 0 HE ARG A 65 10.445 6.877 6.974 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.611 5.509 10.228 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.742 7.088 11.008 1.00 0.00 H new ATOM 0 HH21 ARG A 65 10.617 8.899 7.987 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.745 8.998 9.746 1.00 0.00 H new ATOM 1054 N LEU A 66 10.856 7.101 4.784 1.00 0.00 N ATOM 1055 CA LEU A 66 11.935 7.423 3.856 1.00 0.00 C ATOM 1056 C LEU A 66 12.999 6.331 3.863 1.00 0.00 C ATOM 1057 O LEU A 66 13.549 5.993 4.911 1.00 0.00 O ATOM 1058 CB LEU A 66 12.565 8.772 4.215 1.00 0.00 C ATOM 1059 CG LEU A 66 11.613 9.970 4.157 1.00 0.00 C ATOM 1060 CD1 LEU A 66 10.774 10.050 5.423 1.00 0.00 C ATOM 1061 CD2 LEU A 66 12.393 11.259 3.949 1.00 0.00 C ATOM 0 H LEU A 66 11.026 7.391 5.747 1.00 0.00 H new ATOM 0 HA LEU A 66 11.511 7.487 2.854 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.979 8.706 5.221 1.00 0.00 H new ATOM 0 HB3 LEU A 66 13.399 8.957 3.538 1.00 0.00 H new ATOM 0 HG LEU A 66 10.940 9.834 3.310 1.00 0.00 H new ATOM 0 HD11 LEU A 66 10.104 10.908 5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 66 10.187 9.138 5.529 1.00 0.00 H new ATOM 0 HD13 LEU A 66 11.429 10.162 6.287 1.00 0.00 H new ATOM 0 HD21 LEU A 66 11.701 12.101 3.910 1.00 0.00 H new ATOM 0 HD22 LEU A 66 13.090 11.400 4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 66 12.948 11.202 3.012 1.00 0.00 H new