USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 267 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 CYS SG : rot 110:sc= 0.754 USER MOD Set 1.2: A 14 CYS SG : rot -83:sc= -0.584 USER MOD Set 1.3: A 27 HIS : +bothHN:sc= -3.26! C(o=-2.7!,f=-5.9!) USER MOD Set 1.4: A 32 CYS SG : rot 153:sc= 0.398 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 44:sc= 0.703 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -150:sc= -1.96 USER MOD Single : A 28 GLN : amide:sc= -0.0531 X(o=-0.053,f=-0.27) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -0.0644 X(o=-0.064,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 10 N SER A 2 -7.802 12.796 0.823 1.00 1.00 N ATOM 11 CA SER A 2 -6.477 13.384 0.663 1.00 1.00 C ATOM 12 C SER A 2 -5.931 13.866 2.004 1.00 1.00 C ATOM 13 O SER A 2 -6.680 14.351 2.851 1.00 1.00 O ATOM 14 CB SER A 2 -6.529 14.547 -0.328 1.00 1.00 C ATOM 15 OG SER A 2 -5.230 15.044 -0.601 1.00 1.00 O ATOM 0 HA SER A 2 -5.809 12.615 0.274 1.00 1.00 H new ATOM 0 HB2 SER A 2 -6.998 14.218 -1.255 1.00 1.00 H new ATOM 0 HB3 SER A 2 -7.150 15.346 0.077 1.00 1.00 H new ATOM 0 HG SER A 2 -5.291 15.786 -1.239 1.00 1.00 H new ATOM 21 N LEU A 3 -4.621 13.726 2.188 1.00 1.00 N ATOM 22 CA LEU A 3 -3.970 14.145 3.424 1.00 1.00 C ATOM 23 C LEU A 3 -4.503 13.355 4.616 1.00 1.00 C ATOM 24 O LEU A 3 -5.704 13.351 4.885 1.00 1.00 O ATOM 25 CB LEU A 3 -4.177 15.646 3.655 1.00 1.00 C ATOM 26 CG LEU A 3 -3.648 16.179 4.988 1.00 1.00 C ATOM 27 CD1 LEU A 3 -2.142 15.985 5.084 1.00 1.00 C ATOM 28 CD2 LEU A 3 -4.010 17.647 5.155 1.00 1.00 C ATOM 0 H LEU A 3 -3.989 13.325 1.495 1.00 1.00 H new ATOM 0 HA LEU A 3 -2.903 13.945 3.327 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -3.692 16.192 2.846 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -5.243 15.863 3.593 1.00 1.00 H new ATOM 0 HG LEU A 3 -4.117 15.614 5.794 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -1.786 16.371 6.039 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -1.907 14.923 5.011 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -1.653 16.522 4.271 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -3.626 18.010 6.108 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -3.570 18.225 4.343 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -5.094 17.759 5.134 1.00 1.00 H new ATOM 40 N LEU A 4 -3.599 12.688 5.328 1.00 1.00 N ATOM 41 CA LEU A 4 -3.973 11.891 6.493 1.00 1.00 C ATOM 42 C LEU A 4 -4.785 10.667 6.077 1.00 1.00 C ATOM 43 O LEU A 4 -4.304 9.536 6.154 1.00 1.00 O ATOM 44 CB LEU A 4 -4.772 12.740 7.488 1.00 1.00 C ATOM 45 CG LEU A 4 -4.149 12.866 8.879 1.00 1.00 C ATOM 46 CD1 LEU A 4 -4.193 11.531 9.607 1.00 1.00 C ATOM 47 CD2 LEU A 4 -2.718 13.372 8.778 1.00 1.00 C ATOM 0 H LEU A 4 -2.601 12.684 5.118 1.00 1.00 H new ATOM 0 HA LEU A 4 -3.058 11.549 6.976 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -4.897 13.739 7.071 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -5.768 12.310 7.591 1.00 1.00 H new ATOM 0 HG LEU A 4 -4.730 13.589 9.452 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -3.745 11.640 10.595 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -5.229 11.208 9.712 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -3.637 10.787 9.037 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -2.290 13.456 9.777 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -2.126 12.673 8.187 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -2.711 14.350 8.297 1.00 1.00 H new ATOM 59 N LYS A 5 -6.016 10.902 5.638 1.00 1.00 N ATOM 60 CA LYS A 5 -6.893 9.818 5.211 1.00 1.00 C ATOM 61 C LYS A 5 -6.482 9.296 3.835 1.00 1.00 C ATOM 62 O LYS A 5 -6.211 10.078 2.923 1.00 1.00 O ATOM 63 CB LYS A 5 -8.347 10.296 5.177 1.00 1.00 C ATOM 64 CG LYS A 5 -9.203 9.717 6.293 1.00 1.00 C ATOM 65 CD LYS A 5 -9.725 8.334 5.936 1.00 1.00 C ATOM 66 CE LYS A 5 -11.223 8.223 6.170 1.00 1.00 C ATOM 67 NZ LYS A 5 -11.824 7.102 5.398 1.00 1.00 N ATOM 0 H LYS A 5 -6.429 11.832 5.568 1.00 1.00 H new ATOM 0 HA LYS A 5 -6.802 9.003 5.930 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -8.365 11.384 5.243 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -8.787 10.028 4.216 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -8.617 9.660 7.210 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -10.042 10.383 6.492 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -9.503 8.119 4.891 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -9.206 7.584 6.533 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -11.414 8.075 7.233 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -11.705 9.159 5.886 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -12.846 7.060 5.585 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -11.664 7.255 4.382 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -11.382 6.206 5.687 1.00 1.00 H new ATOM 81 N PRO A 6 -6.429 7.963 3.661 1.00 1.00 N ATOM 82 CA PRO A 6 -6.048 7.350 2.386 1.00 1.00 C ATOM 83 C PRO A 6 -7.151 7.461 1.338 1.00 1.00 C ATOM 84 O PRO A 6 -8.334 7.521 1.673 1.00 1.00 O ATOM 85 CB PRO A 6 -5.810 5.887 2.757 1.00 1.00 C ATOM 86 CG PRO A 6 -6.693 5.649 3.933 1.00 1.00 C ATOM 87 CD PRO A 6 -6.735 6.950 4.691 1.00 1.00 C ATOM 0 HA PRO A 6 -5.182 7.838 1.940 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -6.063 5.222 1.931 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -4.764 5.706 3.004 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -7.692 5.350 3.616 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -6.302 4.846 4.558 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -7.713 7.120 5.142 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -6.004 6.967 5.499 1.00 1.00 H new ATOM 95 N ALA A 7 -6.755 7.487 0.070 1.00 1.00 N ATOM 96 CA ALA A 7 -7.710 7.589 -1.026 1.00 1.00 C ATOM 97 C ALA A 7 -7.115 7.054 -2.323 1.00 1.00 C ATOM 98 O ALA A 7 -7.414 7.554 -3.407 1.00 1.00 O ATOM 99 CB ALA A 7 -8.157 9.033 -1.204 1.00 1.00 C ATOM 0 H ALA A 7 -5.779 7.439 -0.224 1.00 1.00 H new ATOM 0 HA ALA A 7 -8.579 6.980 -0.777 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -8.870 9.094 -2.026 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -8.630 9.383 -0.286 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -7.292 9.657 -1.427 1.00 1.00 H new ATOM 105 N ARG A 8 -6.271 6.035 -2.204 1.00 1.00 N ATOM 106 CA ARG A 8 -5.634 5.431 -3.370 1.00 1.00 C ATOM 107 C ARG A 8 -5.260 3.978 -3.094 1.00 1.00 C ATOM 108 O ARG A 8 -5.235 3.541 -1.943 1.00 1.00 O ATOM 109 CB ARG A 8 -4.390 6.229 -3.767 1.00 1.00 C ATOM 110 CG ARG A 8 -4.381 6.653 -5.227 1.00 1.00 C ATOM 111 CD ARG A 8 -3.077 6.276 -5.913 1.00 1.00 C ATOM 112 NE ARG A 8 -3.142 6.475 -7.359 1.00 1.00 N ATOM 113 CZ ARG A 8 -3.017 7.660 -7.951 1.00 1.00 C ATOM 114 NH1 ARG A 8 -2.822 8.755 -7.225 1.00 1.00 N ATOM 115 NH2 ARG A 8 -3.088 7.752 -9.272 1.00 1.00 N ATOM 0 H ARG A 8 -6.012 5.610 -1.314 1.00 1.00 H new ATOM 0 HA ARG A 8 -6.346 5.451 -4.195 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -4.322 7.117 -3.139 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -3.503 5.628 -3.566 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -5.215 6.183 -5.748 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -4.529 7.731 -5.294 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -2.264 6.874 -5.501 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -2.844 5.233 -5.701 1.00 1.00 H new ATOM 0 HE ARG A 8 -3.292 5.657 -7.950 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -2.767 8.690 -6.209 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -2.727 9.661 -7.684 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -3.238 6.914 -9.834 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -2.992 8.660 -9.726 1.00 1.00 H new ATOM 129 N PHE A 9 -4.970 3.235 -4.157 1.00 1.00 N ATOM 130 CA PHE A 9 -4.598 1.830 -4.030 1.00 1.00 C ATOM 131 C PHE A 9 -3.752 1.383 -5.219 1.00 1.00 C ATOM 132 O PHE A 9 -4.265 0.794 -6.171 1.00 1.00 O ATOM 133 CB PHE A 9 -5.847 0.951 -3.918 1.00 1.00 C ATOM 134 CG PHE A 9 -7.014 1.449 -4.724 1.00 1.00 C ATOM 135 CD1 PHE A 9 -7.171 1.070 -6.048 1.00 1.00 C ATOM 136 CD2 PHE A 9 -7.952 2.298 -4.158 1.00 1.00 C ATOM 137 CE1 PHE A 9 -8.243 1.528 -6.791 1.00 1.00 C ATOM 138 CE2 PHE A 9 -9.025 2.759 -4.897 1.00 1.00 C ATOM 139 CZ PHE A 9 -9.170 2.373 -6.215 1.00 1.00 C ATOM 0 H PHE A 9 -4.985 3.582 -5.116 1.00 1.00 H new ATOM 0 HA PHE A 9 -4.006 1.720 -3.121 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -5.599 -0.060 -4.242 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -6.142 0.887 -2.871 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -6.448 0.410 -6.504 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -7.843 2.603 -3.128 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -8.355 1.225 -7.821 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -9.749 3.420 -4.444 1.00 1.00 H new ATOM 0 HZ PHE A 9 -10.008 2.732 -6.794 1.00 1.00 H new ATOM 149 N MET A 10 -2.455 1.665 -5.158 1.00 1.00 N ATOM 150 CA MET A 10 -1.540 1.291 -6.229 1.00 1.00 C ATOM 151 C MET A 10 -0.090 1.392 -5.768 1.00 1.00 C ATOM 152 O MET A 10 0.358 2.448 -5.323 1.00 1.00 O ATOM 153 CB MET A 10 -1.763 2.182 -7.452 1.00 1.00 C ATOM 154 CG MET A 10 -1.672 1.436 -8.773 1.00 1.00 C ATOM 155 SD MET A 10 -2.506 2.301 -10.118 1.00 1.00 S ATOM 156 CE MET A 10 -1.119 2.691 -11.180 1.00 1.00 C ATOM 0 H MET A 10 -2.014 2.152 -4.378 1.00 1.00 H new ATOM 0 HA MET A 10 -1.743 0.255 -6.501 1.00 1.00 H new ATOM 0 HB2 MET A 10 -2.744 2.650 -7.376 1.00 1.00 H new ATOM 0 HB3 MET A 10 -1.025 2.984 -7.446 1.00 1.00 H new ATOM 0 HG2 MET A 10 -0.623 1.293 -9.033 1.00 1.00 H new ATOM 0 HG3 MET A 10 -2.110 0.445 -8.657 1.00 1.00 H new ATOM 0 HE1 MET A 10 -1.474 3.229 -12.059 1.00 1.00 H new ATOM 0 HE2 MET A 10 -0.408 3.313 -10.636 1.00 1.00 H new ATOM 0 HE3 MET A 10 -0.629 1.769 -11.492 1.00 1.00 H new ATOM 166 N CYS A 11 0.638 0.286 -5.879 1.00 1.00 N ATOM 167 CA CYS A 11 2.038 0.247 -5.476 1.00 1.00 C ATOM 168 C CYS A 11 2.956 0.442 -6.679 1.00 1.00 C ATOM 169 O CYS A 11 3.335 -0.519 -7.348 1.00 1.00 O ATOM 170 CB CYS A 11 2.353 -1.080 -4.785 1.00 1.00 C ATOM 171 SG CYS A 11 3.539 -0.939 -3.409 1.00 1.00 S ATOM 0 H CYS A 11 0.281 -0.596 -6.245 1.00 1.00 H new ATOM 0 HA CYS A 11 2.213 1.063 -4.775 1.00 1.00 H new ATOM 0 HB2 CYS A 11 1.425 -1.510 -4.408 1.00 1.00 H new ATOM 0 HB3 CYS A 11 2.751 -1.776 -5.523 1.00 1.00 H new ATOM 0 HG CYS A 11 2.923 -1.142 -2.282 1.00 1.00 H new ATOM 176 N LEU A 12 3.306 1.695 -6.946 1.00 1.00 N ATOM 177 CA LEU A 12 4.178 2.031 -8.067 1.00 1.00 C ATOM 178 C LEU A 12 5.626 1.600 -7.811 1.00 1.00 C ATOM 179 O LEU A 12 6.271 1.036 -8.695 1.00 1.00 O ATOM 180 CB LEU A 12 4.128 3.535 -8.353 1.00 1.00 C ATOM 181 CG LEU A 12 2.764 4.199 -8.133 1.00 1.00 C ATOM 182 CD1 LEU A 12 2.866 5.300 -7.087 1.00 1.00 C ATOM 183 CD2 LEU A 12 2.223 4.757 -9.441 1.00 1.00 C ATOM 0 H LEU A 12 2.998 2.499 -6.399 1.00 1.00 H new ATOM 0 HA LEU A 12 3.812 1.485 -8.936 1.00 1.00 H new ATOM 0 HB2 LEU A 12 4.862 4.033 -7.720 1.00 1.00 H new ATOM 0 HB3 LEU A 12 4.432 3.702 -9.386 1.00 1.00 H new ATOM 0 HG LEU A 12 2.070 3.441 -7.769 1.00 1.00 H new ATOM 0 HD11 LEU A 12 1.888 5.759 -6.945 1.00 1.00 H new ATOM 0 HD12 LEU A 12 3.208 4.875 -6.143 1.00 1.00 H new ATOM 0 HD13 LEU A 12 3.576 6.056 -7.422 1.00 1.00 H new ATOM 0 HD21 LEU A 12 1.254 5.224 -9.264 1.00 1.00 H new ATOM 0 HD22 LEU A 12 2.917 5.499 -9.835 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.109 3.948 -10.162 1.00 1.00 H new ATOM 195 N PRO A 13 6.165 1.867 -6.603 1.00 1.00 N ATOM 196 CA PRO A 13 7.544 1.508 -6.253 1.00 1.00 C ATOM 197 C PRO A 13 7.964 0.138 -6.782 1.00 1.00 C ATOM 198 O PRO A 13 9.121 -0.063 -7.153 1.00 1.00 O ATOM 199 CB PRO A 13 7.512 1.513 -4.729 1.00 1.00 C ATOM 200 CG PRO A 13 6.522 2.574 -4.388 1.00 1.00 C ATOM 201 CD PRO A 13 5.481 2.545 -5.481 1.00 1.00 C ATOM 0 HA PRO A 13 8.269 2.194 -6.692 1.00 1.00 H new ATOM 0 HB2 PRO A 13 7.209 0.543 -4.334 1.00 1.00 H new ATOM 0 HB3 PRO A 13 8.494 1.735 -4.311 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.070 2.386 -3.414 1.00 1.00 H new ATOM 0 HG3 PRO A 13 7.002 3.551 -4.333 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.589 2.001 -5.169 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.162 3.550 -5.756 1.00 1.00 H new ATOM 209 N CYS A 14 7.023 -0.799 -6.820 1.00 1.00 N ATOM 210 CA CYS A 14 7.293 -2.135 -7.303 1.00 1.00 C ATOM 211 C CYS A 14 6.489 -2.411 -8.566 1.00 1.00 C ATOM 212 O CYS A 14 6.906 -3.187 -9.427 1.00 1.00 O ATOM 213 CB CYS A 14 6.944 -3.152 -6.224 1.00 1.00 C ATOM 214 SG CYS A 14 5.173 -3.222 -5.807 1.00 1.00 S ATOM 0 H CYS A 14 6.060 -0.649 -6.518 1.00 1.00 H new ATOM 0 HA CYS A 14 8.353 -2.219 -7.542 1.00 1.00 H new ATOM 0 HB2 CYS A 14 7.267 -4.139 -6.553 1.00 1.00 H new ATOM 0 HB3 CYS A 14 7.509 -2.916 -5.322 1.00 1.00 H new ATOM 0 HG CYS A 14 4.891 -2.283 -4.953 1.00 1.00 H new ATOM 219 N GLY A 15 5.333 -1.760 -8.673 1.00 1.00 N ATOM 220 CA GLY A 15 4.492 -1.933 -9.828 1.00 1.00 C ATOM 221 C GLY A 15 3.517 -3.085 -9.682 1.00 1.00 C ATOM 222 O GLY A 15 3.623 -4.091 -10.384 1.00 1.00 O ATOM 0 H GLY A 15 4.969 -1.114 -7.972 1.00 1.00 H new ATOM 0 HA2 GLY A 15 3.935 -1.013 -10.007 1.00 1.00 H new ATOM 0 HA3 GLY A 15 5.118 -2.102 -10.704 1.00 1.00 H new ATOM 226 N ILE A 16 2.563 -2.935 -8.769 1.00 1.00 N ATOM 227 CA ILE A 16 1.560 -3.967 -8.532 1.00 1.00 C ATOM 228 C ILE A 16 0.257 -3.359 -8.025 1.00 1.00 C ATOM 229 O ILE A 16 0.172 -2.911 -6.882 1.00 1.00 O ATOM 230 CB ILE A 16 2.054 -5.013 -7.512 1.00 1.00 C ATOM 231 CG1 ILE A 16 3.472 -5.470 -7.861 1.00 1.00 C ATOM 232 CG2 ILE A 16 1.101 -6.200 -7.469 1.00 1.00 C ATOM 233 CD1 ILE A 16 4.025 -6.506 -6.907 1.00 1.00 C ATOM 0 H ILE A 16 2.463 -2.108 -8.181 1.00 1.00 H new ATOM 0 HA ILE A 16 1.384 -4.459 -9.488 1.00 1.00 H new ATOM 0 HB ILE A 16 2.076 -4.554 -6.524 1.00 1.00 H new ATOM 0 HG12 ILE A 16 3.475 -5.880 -8.871 1.00 1.00 H new ATOM 0 HG13 ILE A 16 4.133 -4.603 -7.867 1.00 1.00 H new ATOM 0 HG21 ILE A 16 1.462 -6.930 -6.745 1.00 1.00 H new ATOM 0 HG22 ILE A 16 0.108 -5.859 -7.176 1.00 1.00 H new ATOM 0 HG23 ILE A 16 1.050 -6.661 -8.455 1.00 1.00 H new ATOM 0 HD11 ILE A 16 5.033 -6.783 -7.215 1.00 1.00 H new ATOM 0 HD12 ILE A 16 4.055 -6.093 -5.899 1.00 1.00 H new ATOM 0 HD13 ILE A 16 3.386 -7.389 -6.919 1.00 1.00 H new ATOM 245 N ALA A 17 -0.757 -3.344 -8.885 1.00 1.00 N ATOM 246 CA ALA A 17 -2.057 -2.787 -8.525 1.00 1.00 C ATOM 247 C ALA A 17 -2.918 -3.823 -7.809 1.00 1.00 C ATOM 248 O ALA A 17 -3.327 -4.821 -8.401 1.00 1.00 O ATOM 249 CB ALA A 17 -2.770 -2.270 -9.765 1.00 1.00 C ATOM 0 H ALA A 17 -0.704 -3.711 -9.835 1.00 1.00 H new ATOM 0 HA ALA A 17 -1.893 -1.955 -7.841 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -3.738 -1.857 -9.482 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -2.167 -1.492 -10.234 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -2.916 -3.089 -10.469 1.00 1.00 H new ATOM 255 N PHE A 18 -3.189 -3.578 -6.531 1.00 1.00 N ATOM 256 CA PHE A 18 -3.996 -4.482 -5.732 1.00 1.00 C ATOM 257 C PHE A 18 -5.465 -4.079 -5.773 1.00 1.00 C ATOM 258 O PHE A 18 -5.796 -2.894 -5.749 1.00 1.00 O ATOM 259 CB PHE A 18 -3.497 -4.471 -4.291 1.00 1.00 C ATOM 260 CG PHE A 18 -2.466 -5.525 -4.001 1.00 1.00 C ATOM 261 CD1 PHE A 18 -2.817 -6.864 -3.948 1.00 1.00 C ATOM 262 CD2 PHE A 18 -1.144 -5.173 -3.781 1.00 1.00 C ATOM 263 CE1 PHE A 18 -1.868 -7.833 -3.683 1.00 1.00 C ATOM 264 CE2 PHE A 18 -0.190 -6.138 -3.515 1.00 1.00 C ATOM 265 CZ PHE A 18 -0.552 -7.469 -3.465 1.00 1.00 C ATOM 0 H PHE A 18 -2.858 -2.755 -6.028 1.00 1.00 H new ATOM 0 HA PHE A 18 -3.905 -5.487 -6.145 1.00 1.00 H new ATOM 0 HB2 PHE A 18 -3.074 -3.491 -4.070 1.00 1.00 H new ATOM 0 HB3 PHE A 18 -4.345 -4.611 -3.621 1.00 1.00 H new ATOM 0 HD1 PHE A 18 -3.844 -7.154 -4.116 1.00 1.00 H new ATOM 0 HD2 PHE A 18 -0.855 -4.133 -3.818 1.00 1.00 H new ATOM 0 HE1 PHE A 18 -2.154 -8.874 -3.646 1.00 1.00 H new ATOM 0 HE2 PHE A 18 0.837 -5.851 -3.347 1.00 1.00 H new ATOM 0 HZ PHE A 18 0.191 -8.224 -3.256 1.00 1.00 H new ATOM 275 N SER A 19 -6.344 -5.074 -5.836 1.00 1.00 N ATOM 276 CA SER A 19 -7.781 -4.826 -5.883 1.00 1.00 C ATOM 277 C SER A 19 -8.377 -4.668 -4.483 1.00 1.00 C ATOM 278 O SER A 19 -9.548 -4.980 -4.268 1.00 1.00 O ATOM 279 CB SER A 19 -8.486 -5.966 -6.618 1.00 1.00 C ATOM 280 OG SER A 19 -7.719 -6.410 -7.725 1.00 1.00 O ATOM 0 H SER A 19 -6.086 -6.061 -5.856 1.00 1.00 H new ATOM 0 HA SER A 19 -7.935 -3.890 -6.420 1.00 1.00 H new ATOM 0 HB2 SER A 19 -8.655 -6.796 -5.932 1.00 1.00 H new ATOM 0 HB3 SER A 19 -9.465 -5.632 -6.961 1.00 1.00 H new ATOM 0 HG SER A 19 -8.190 -7.140 -8.178 1.00 1.00 H new ATOM 286 N SER A 20 -7.581 -4.185 -3.529 1.00 1.00 N ATOM 287 CA SER A 20 -8.067 -4.002 -2.167 1.00 1.00 C ATOM 288 C SER A 20 -7.127 -3.116 -1.349 1.00 1.00 C ATOM 289 O SER A 20 -5.912 -3.138 -1.545 1.00 1.00 O ATOM 290 CB SER A 20 -8.237 -5.358 -1.479 1.00 1.00 C ATOM 291 OG SER A 20 -9.574 -5.816 -1.580 1.00 1.00 O ATOM 0 H SER A 20 -6.608 -3.917 -3.674 1.00 1.00 H new ATOM 0 HA SER A 20 -9.034 -3.503 -2.225 1.00 1.00 H new ATOM 0 HB2 SER A 20 -7.564 -6.086 -1.932 1.00 1.00 H new ATOM 0 HB3 SER A 20 -7.956 -5.275 -0.429 1.00 1.00 H new ATOM 0 HG SER A 20 -9.901 -5.671 -2.492 1.00 1.00 H new ATOM 297 N PRO A 21 -7.685 -2.322 -0.414 1.00 1.00 N ATOM 298 CA PRO A 21 -6.898 -1.428 0.441 1.00 1.00 C ATOM 299 C PRO A 21 -6.179 -2.178 1.556 1.00 1.00 C ATOM 300 O PRO A 21 -4.995 -1.952 1.806 1.00 1.00 O ATOM 301 CB PRO A 21 -7.952 -0.488 1.022 1.00 1.00 C ATOM 302 CG PRO A 21 -9.202 -1.298 1.057 1.00 1.00 C ATOM 303 CD PRO A 21 -9.129 -2.240 -0.116 1.00 1.00 C ATOM 0 HA PRO A 21 -6.108 -0.919 -0.112 1.00 1.00 H new ATOM 0 HB2 PRO A 21 -7.673 -0.147 2.019 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -8.074 0.401 0.404 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -9.282 -1.849 1.994 1.00 1.00 H new ATOM 0 HG3 PRO A 21 -10.082 -0.658 0.988 1.00 1.00 H new ATOM 0 HD2 PRO A 21 -9.543 -3.218 0.130 1.00 1.00 H new ATOM 0 HD3 PRO A 21 -9.692 -1.861 -0.969 1.00 1.00 H new ATOM 311 N SER A 22 -6.897 -3.078 2.221 1.00 1.00 N ATOM 312 CA SER A 22 -6.317 -3.865 3.302 1.00 1.00 C ATOM 313 C SER A 22 -5.168 -4.713 2.777 1.00 1.00 C ATOM 314 O SER A 22 -4.180 -4.941 3.477 1.00 1.00 O ATOM 315 CB SER A 22 -7.382 -4.759 3.942 1.00 1.00 C ATOM 316 OG SER A 22 -8.559 -4.024 4.229 1.00 1.00 O ATOM 0 H SER A 22 -7.879 -3.280 2.030 1.00 1.00 H new ATOM 0 HA SER A 22 -5.933 -3.183 4.060 1.00 1.00 H new ATOM 0 HB2 SER A 22 -7.619 -5.585 3.271 1.00 1.00 H new ATOM 0 HB3 SER A 22 -6.990 -5.197 4.860 1.00 1.00 H new ATOM 0 HG SER A 22 -9.224 -4.618 4.635 1.00 1.00 H new ATOM 322 N THR A 23 -5.298 -5.169 1.535 1.00 1.00 N ATOM 323 CA THR A 23 -4.262 -5.979 0.914 1.00 1.00 C ATOM 324 C THR A 23 -2.979 -5.174 0.783 1.00 1.00 C ATOM 325 O THR A 23 -1.878 -5.711 0.922 1.00 1.00 O ATOM 326 CB THR A 23 -4.717 -6.475 -0.460 1.00 1.00 C ATOM 327 OG1 THR A 23 -6.098 -6.791 -0.445 1.00 1.00 O ATOM 328 CG2 THR A 23 -3.970 -7.702 -0.932 1.00 1.00 C ATOM 0 H THR A 23 -6.109 -4.991 0.942 1.00 1.00 H new ATOM 0 HA THR A 23 -4.073 -6.846 1.548 1.00 1.00 H new ATOM 0 HB THR A 23 -4.506 -5.656 -1.148 1.00 1.00 H new ATOM 0 HG1 THR A 23 -6.277 -7.506 -1.091 1.00 1.00 H new ATOM 0 HG21 THR A 23 -4.342 -8.000 -1.912 1.00 1.00 H new ATOM 0 HG22 THR A 23 -2.906 -7.476 -1.001 1.00 1.00 H new ATOM 0 HG23 THR A 23 -4.122 -8.516 -0.223 1.00 1.00 H new ATOM 336 N LEU A 24 -3.127 -3.878 0.536 1.00 1.00 N ATOM 337 CA LEU A 24 -1.985 -2.992 0.412 1.00 1.00 C ATOM 338 C LEU A 24 -1.192 -2.999 1.703 1.00 1.00 C ATOM 339 O LEU A 24 0.034 -3.091 1.700 1.00 1.00 O ATOM 340 CB LEU A 24 -2.434 -1.566 0.093 1.00 1.00 C ATOM 341 CG LEU A 24 -3.663 -1.444 -0.808 1.00 1.00 C ATOM 342 CD1 LEU A 24 -4.003 0.018 -1.047 1.00 1.00 C ATOM 343 CD2 LEU A 24 -3.427 -2.162 -2.125 1.00 1.00 C ATOM 0 H LEU A 24 -4.031 -3.420 0.418 1.00 1.00 H new ATOM 0 HA LEU A 24 -1.359 -3.348 -0.406 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.642 -1.052 1.031 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -1.605 -1.041 -0.382 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.509 -1.915 -0.307 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.880 0.087 -1.690 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.213 0.503 -0.094 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -3.160 0.514 -1.529 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -4.311 -2.066 -2.755 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -2.570 -1.719 -2.632 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.230 -3.217 -1.934 1.00 1.00 H new ATOM 355 N GLU A 25 -1.914 -2.915 2.808 1.00 1.00 N ATOM 356 CA GLU A 25 -1.295 -2.927 4.122 1.00 1.00 C ATOM 357 C GLU A 25 -0.607 -4.261 4.363 1.00 1.00 C ATOM 358 O GLU A 25 0.396 -4.339 5.071 1.00 1.00 O ATOM 359 CB GLU A 25 -2.343 -2.656 5.205 1.00 1.00 C ATOM 360 CG GLU A 25 -1.810 -1.854 6.381 1.00 1.00 C ATOM 361 CD GLU A 25 -1.825 -2.640 7.678 1.00 1.00 C ATOM 362 OE1 GLU A 25 -1.471 -3.837 7.652 1.00 1.00 O ATOM 363 OE2 GLU A 25 -2.192 -2.057 8.720 1.00 1.00 O ATOM 0 H GLU A 25 -2.931 -2.838 2.821 1.00 1.00 H new ATOM 0 HA GLU A 25 -0.545 -2.138 4.166 1.00 1.00 H new ATOM 0 HB2 GLU A 25 -3.182 -2.120 4.761 1.00 1.00 H new ATOM 0 HB3 GLU A 25 -2.730 -3.607 5.570 1.00 1.00 H new ATOM 0 HG2 GLU A 25 -0.790 -1.535 6.166 1.00 1.00 H new ATOM 0 HG3 GLU A 25 -2.408 -0.951 6.501 1.00 1.00 H new ATOM 370 N ALA A 26 -1.146 -5.306 3.749 1.00 1.00 N ATOM 371 CA ALA A 26 -0.584 -6.631 3.869 1.00 1.00 C ATOM 372 C ALA A 26 0.672 -6.736 3.024 1.00 1.00 C ATOM 373 O ALA A 26 1.644 -7.395 3.397 1.00 1.00 O ATOM 374 CB ALA A 26 -1.601 -7.687 3.462 1.00 1.00 C ATOM 0 H ALA A 26 -1.977 -5.253 3.160 1.00 1.00 H new ATOM 0 HA ALA A 26 -0.320 -6.808 4.912 1.00 1.00 H new ATOM 0 HB1 ALA A 26 -1.156 -8.677 3.560 1.00 1.00 H new ATOM 0 HB2 ALA A 26 -2.477 -7.617 4.107 1.00 1.00 H new ATOM 0 HB3 ALA A 26 -1.900 -7.524 2.426 1.00 1.00 H new ATOM 380 N HIS A 27 0.642 -6.056 1.886 1.00 1.00 N ATOM 381 CA HIS A 27 1.768 -6.030 0.969 1.00 1.00 C ATOM 382 C HIS A 27 2.862 -5.140 1.542 1.00 1.00 C ATOM 383 O HIS A 27 4.027 -5.524 1.624 1.00 1.00 O ATOM 384 CB HIS A 27 1.304 -5.501 -0.389 1.00 1.00 C ATOM 385 CG HIS A 27 2.409 -5.244 -1.364 1.00 1.00 C ATOM 386 ND1 HIS A 27 3.107 -6.235 -2.017 1.00 1.00 N ATOM 387 CD2 HIS A 27 2.920 -4.070 -1.807 1.00 1.00 C ATOM 388 CE1 HIS A 27 4.001 -5.644 -2.821 1.00 1.00 C ATOM 389 NE2 HIS A 27 3.926 -4.330 -2.730 1.00 1.00 N ATOM 0 H HIS A 27 -0.161 -5.510 1.575 1.00 1.00 H new ATOM 0 HA HIS A 27 2.165 -7.036 0.837 1.00 1.00 H new ATOM 0 HB2 HIS A 27 0.610 -6.218 -0.827 1.00 1.00 H new ATOM 0 HB3 HIS A 27 0.750 -4.575 -0.234 1.00 1.00 H new ATOM 0 HD1 HIS A 27 2.968 -7.240 -1.908 1.00 1.00 H new ATOM 0 HD2 HIS A 27 2.597 -3.088 -1.493 1.00 1.00 H new ATOM 0 HE1 HIS A 27 4.692 -6.174 -3.460 1.00 1.00 H new ATOM 0 HE2 HIS A 27 4.490 -3.646 -3.234 1.00 1.00 H new ATOM 397 N GLN A 28 2.459 -3.951 1.958 1.00 1.00 N ATOM 398 CA GLN A 28 3.378 -2.992 2.550 1.00 1.00 C ATOM 399 C GLN A 28 3.889 -3.490 3.903 1.00 1.00 C ATOM 400 O GLN A 28 4.851 -2.948 4.448 1.00 1.00 O ATOM 401 CB GLN A 28 2.680 -1.639 2.723 1.00 1.00 C ATOM 402 CG GLN A 28 3.160 -0.576 1.750 1.00 1.00 C ATOM 403 CD GLN A 28 3.696 0.659 2.450 1.00 1.00 C ATOM 404 OE1 GLN A 28 3.139 1.110 3.451 1.00 1.00 O ATOM 405 NE2 GLN A 28 4.781 1.215 1.923 1.00 1.00 N ATOM 0 H GLN A 28 1.495 -3.625 1.896 1.00 1.00 H new ATOM 0 HA GLN A 28 4.231 -2.876 1.882 1.00 1.00 H new ATOM 0 HB2 GLN A 28 1.606 -1.776 2.598 1.00 1.00 H new ATOM 0 HB3 GLN A 28 2.840 -1.285 3.742 1.00 1.00 H new ATOM 0 HG2 GLN A 28 3.940 -0.996 1.115 1.00 1.00 H new ATOM 0 HG3 GLN A 28 2.336 -0.289 1.096 1.00 1.00 H new ATOM 0 HE21 GLN A 28 5.210 0.808 1.092 1.00 1.00 H new ATOM 0 HE22 GLN A 28 5.185 2.049 2.349 1.00 1.00 H new ATOM 414 N ALA A 29 3.230 -4.510 4.450 1.00 1.00 N ATOM 415 CA ALA A 29 3.610 -5.056 5.747 1.00 1.00 C ATOM 416 C ALA A 29 4.722 -6.101 5.645 1.00 1.00 C ATOM 417 O ALA A 29 5.667 -6.080 6.434 1.00 1.00 O ATOM 418 CB ALA A 29 2.394 -5.655 6.437 1.00 1.00 C ATOM 0 H ALA A 29 2.432 -4.973 4.014 1.00 1.00 H new ATOM 0 HA ALA A 29 4.002 -4.229 6.339 1.00 1.00 H new ATOM 0 HB1 ALA A 29 2.688 -6.060 7.405 1.00 1.00 H new ATOM 0 HB2 ALA A 29 1.640 -4.881 6.581 1.00 1.00 H new ATOM 0 HB3 ALA A 29 1.982 -6.453 5.820 1.00 1.00 H new ATOM 424 N TYR A 30 4.600 -7.034 4.701 1.00 1.00 N ATOM 425 CA TYR A 30 5.601 -8.092 4.561 1.00 1.00 C ATOM 426 C TYR A 30 6.135 -8.233 3.133 1.00 1.00 C ATOM 427 O TYR A 30 7.082 -8.985 2.901 1.00 1.00 O ATOM 428 CB TYR A 30 5.007 -9.425 5.016 1.00 1.00 C ATOM 429 CG TYR A 30 5.005 -9.609 6.517 1.00 1.00 C ATOM 430 CD1 TYR A 30 6.181 -9.882 7.205 1.00 1.00 C ATOM 431 CD2 TYR A 30 3.826 -9.510 7.246 1.00 1.00 C ATOM 432 CE1 TYR A 30 6.182 -10.051 8.577 1.00 1.00 C ATOM 433 CE2 TYR A 30 3.819 -9.678 8.618 1.00 1.00 C ATOM 434 CZ TYR A 30 4.999 -9.948 9.278 1.00 1.00 C ATOM 435 OH TYR A 30 4.997 -10.116 10.644 1.00 1.00 O ATOM 0 H TYR A 30 3.832 -7.080 4.032 1.00 1.00 H new ATOM 0 HA TYR A 30 6.445 -7.811 5.190 1.00 1.00 H new ATOM 0 HB2 TYR A 30 3.984 -9.501 4.648 1.00 1.00 H new ATOM 0 HB3 TYR A 30 5.571 -10.239 4.560 1.00 1.00 H new ATOM 0 HD1 TYR A 30 7.109 -9.963 6.659 1.00 1.00 H new ATOM 0 HD2 TYR A 30 2.900 -9.298 6.732 1.00 1.00 H new ATOM 0 HE1 TYR A 30 7.105 -10.263 9.097 1.00 1.00 H new ATOM 0 HE2 TYR A 30 2.894 -9.598 9.170 1.00 1.00 H new ATOM 0 HH TYR A 30 4.084 -10.011 10.985 1.00 1.00 H new ATOM 445 N TYR A 31 5.540 -7.528 2.176 1.00 1.00 N ATOM 446 CA TYR A 31 5.995 -7.620 0.790 1.00 1.00 C ATOM 447 C TYR A 31 6.986 -6.508 0.455 1.00 1.00 C ATOM 448 O TYR A 31 8.199 -6.712 0.515 1.00 1.00 O ATOM 449 CB TYR A 31 4.807 -7.585 -0.177 1.00 1.00 C ATOM 450 CG TYR A 31 4.335 -8.955 -0.607 1.00 1.00 C ATOM 451 CD1 TYR A 31 3.410 -9.662 0.152 1.00 1.00 C ATOM 452 CD2 TYR A 31 4.815 -9.543 -1.771 1.00 1.00 C ATOM 453 CE1 TYR A 31 2.977 -10.916 -0.237 1.00 1.00 C ATOM 454 CE2 TYR A 31 4.387 -10.795 -2.166 1.00 1.00 C ATOM 455 CZ TYR A 31 3.468 -11.478 -1.397 1.00 1.00 C ATOM 456 OH TYR A 31 3.039 -12.725 -1.788 1.00 1.00 O ATOM 0 H TYR A 31 4.754 -6.896 2.329 1.00 1.00 H new ATOM 0 HA TYR A 31 6.508 -8.575 0.675 1.00 1.00 H new ATOM 0 HB2 TYR A 31 3.979 -7.057 0.297 1.00 1.00 H new ATOM 0 HB3 TYR A 31 5.086 -7.012 -1.061 1.00 1.00 H new ATOM 0 HD1 TYR A 31 3.023 -9.225 1.061 1.00 1.00 H new ATOM 0 HD2 TYR A 31 5.535 -9.012 -2.377 1.00 1.00 H new ATOM 0 HE1 TYR A 31 2.258 -11.453 0.364 1.00 1.00 H new ATOM 0 HE2 TYR A 31 4.770 -11.238 -3.073 1.00 1.00 H new ATOM 0 HH TYR A 31 3.480 -12.975 -2.627 1.00 1.00 H new ATOM 466 N CYS A 32 6.473 -5.333 0.099 1.00 1.00 N ATOM 467 CA CYS A 32 7.330 -4.203 -0.247 1.00 1.00 C ATOM 468 C CYS A 32 8.210 -3.806 0.935 1.00 1.00 C ATOM 469 O CYS A 32 7.723 -3.293 1.941 1.00 1.00 O ATOM 470 CB CYS A 32 6.486 -3.009 -0.700 1.00 1.00 C ATOM 471 SG CYS A 32 6.829 -2.463 -2.405 1.00 1.00 S ATOM 0 H CYS A 32 5.473 -5.139 0.043 1.00 1.00 H new ATOM 0 HA CYS A 32 7.976 -4.509 -1.070 1.00 1.00 H new ATOM 0 HB2 CYS A 32 5.431 -3.271 -0.619 1.00 1.00 H new ATOM 0 HB3 CYS A 32 6.661 -2.175 -0.020 1.00 1.00 H new ATOM 0 HG CYS A 32 5.766 -1.905 -2.904 1.00 1.00 H new ATOM 476 N SER A 33 9.512 -4.047 0.801 1.00 1.00 N ATOM 477 CA SER A 33 10.471 -3.717 1.853 1.00 1.00 C ATOM 478 C SER A 33 10.377 -4.710 3.006 1.00 1.00 C ATOM 479 O SER A 33 9.333 -4.833 3.648 1.00 1.00 O ATOM 480 CB SER A 33 10.242 -2.293 2.368 1.00 1.00 C ATOM 481 OG SER A 33 11.471 -1.638 2.623 1.00 1.00 O ATOM 0 H SER A 33 9.928 -4.471 -0.028 1.00 1.00 H new ATOM 0 HA SER A 33 11.471 -3.778 1.423 1.00 1.00 H new ATOM 0 HB2 SER A 33 9.670 -1.726 1.634 1.00 1.00 H new ATOM 0 HB3 SER A 33 9.647 -2.325 3.281 1.00 1.00 H new ATOM 0 HG SER A 33 11.297 -0.730 2.949 1.00 1.00 H new ATOM 487 N HIS A 34 11.473 -5.415 3.266 1.00 1.00 N ATOM 488 CA HIS A 34 11.514 -6.397 4.343 1.00 1.00 C ATOM 489 C HIS A 34 11.842 -5.729 5.675 1.00 1.00 C ATOM 490 O HIS A 34 12.813 -6.090 6.341 1.00 1.00 O ATOM 491 CB HIS A 34 12.547 -7.483 4.033 1.00 1.00 C ATOM 492 CG HIS A 34 12.241 -8.265 2.794 1.00 1.00 C ATOM 493 ND1 HIS A 34 12.321 -7.729 1.526 1.00 1.00 N ATOM 494 CD2 HIS A 34 11.853 -9.553 2.631 1.00 1.00 C ATOM 495 CE1 HIS A 34 11.995 -8.652 0.638 1.00 1.00 C ATOM 496 NE2 HIS A 34 11.708 -9.767 1.283 1.00 1.00 N ATOM 0 H HIS A 34 12.345 -5.324 2.745 1.00 1.00 H new ATOM 0 HA HIS A 34 10.529 -6.856 4.421 1.00 1.00 H new ATOM 0 HB2 HIS A 34 13.528 -7.020 3.927 1.00 1.00 H new ATOM 0 HB3 HIS A 34 12.607 -8.168 4.879 1.00 1.00 H new ATOM 0 HD2 HIS A 34 11.688 -10.277 3.416 1.00 1.00 H new ATOM 0 HE1 HIS A 34 11.968 -8.517 -0.433 1.00 1.00 H new ATOM 0 HE2 HIS A 34 11.424 -10.646 0.850 1.00 1.00 H new ATOM 505 N ARG A 35 11.026 -4.752 6.058 1.00 1.00 N ATOM 506 CA ARG A 35 11.230 -4.034 7.310 1.00 1.00 C ATOM 507 C ARG A 35 10.999 -4.951 8.507 1.00 1.00 C ATOM 508 O ARG A 35 10.175 -5.865 8.451 1.00 1.00 O ATOM 509 CB ARG A 35 10.293 -2.828 7.389 1.00 1.00 C ATOM 510 CG ARG A 35 10.878 -1.562 6.783 1.00 1.00 C ATOM 511 CD ARG A 35 10.237 -0.313 7.368 1.00 1.00 C ATOM 512 NE ARG A 35 9.604 0.511 6.341 1.00 1.00 N ATOM 513 CZ ARG A 35 8.437 0.218 5.771 1.00 1.00 C ATOM 514 NH1 ARG A 35 7.775 -0.878 6.122 1.00 1.00 N ATOM 515 NH2 ARG A 35 7.931 1.022 4.846 1.00 1.00 N ATOM 0 H ARG A 35 10.218 -4.440 5.519 1.00 1.00 H new ATOM 0 HA ARG A 35 12.262 -3.686 7.336 1.00 1.00 H new ATOM 0 HB2 ARG A 35 9.361 -3.068 6.878 1.00 1.00 H new ATOM 0 HB3 ARG A 35 10.044 -2.640 8.433 1.00 1.00 H new ATOM 0 HG2 ARG A 35 11.953 -1.537 6.960 1.00 1.00 H new ATOM 0 HG3 ARG A 35 10.733 -1.574 5.703 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.493 -0.601 8.111 1.00 1.00 H new ATOM 0 HD3 ARG A 35 10.995 0.274 7.887 1.00 1.00 H new ATOM 0 HE ARG A 35 10.084 1.360 6.043 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.160 -1.501 6.832 1.00 1.00 H new ATOM 0 HH12 ARG A 35 6.881 -1.097 5.682 1.00 1.00 H new ATOM 0 HH21 ARG A 35 8.436 1.865 4.571 1.00 1.00 H new ATOM 0 HH22 ARG A 35 7.037 0.798 4.409 1.00 1.00 H new ATOM 529 N ILE A 36 11.732 -4.703 9.586 1.00 1.00 N ATOM 530 CA ILE A 36 11.606 -5.507 10.797 1.00 1.00 C ATOM 531 C ILE A 36 10.327 -5.163 11.554 1.00 1.00 C ATOM 532 O ILE A 36 9.657 -6.099 12.037 1.00 1.00 O ATOM 533 CB ILE A 36 12.819 -5.308 11.729 1.00 1.00 C ATOM 534 CG1 ILE A 36 12.717 -6.234 12.943 1.00 1.00 C ATOM 535 CG2 ILE A 36 12.918 -3.856 12.171 1.00 1.00 C ATOM 536 CD1 ILE A 36 14.011 -6.354 13.720 1.00 1.00 C ATOM 537 OXT ILE A 36 10.008 -3.960 11.661 1.00 1.00 O ATOM 0 H ILE A 36 12.420 -3.952 9.648 1.00 1.00 H new ATOM 0 HA ILE A 36 11.566 -6.551 10.485 1.00 1.00 H new ATOM 0 HB ILE A 36 13.724 -5.561 11.178 1.00 1.00 H new ATOM 0 HG12 ILE A 36 11.936 -5.864 13.608 1.00 1.00 H new ATOM 0 HG13 ILE A 36 12.409 -7.225 12.610 1.00 1.00 H new ATOM 0 HG21 ILE A 36 13.779 -3.734 12.828 1.00 1.00 H new ATOM 0 HG22 ILE A 36 13.035 -3.217 11.296 1.00 1.00 H new ATOM 0 HG23 ILE A 36 12.011 -3.576 12.706 1.00 1.00 H new ATOM 0 HD11 ILE A 36 13.866 -7.025 14.566 1.00 1.00 H new ATOM 0 HD12 ILE A 36 14.790 -6.752 13.070 1.00 1.00 H new ATOM 0 HD13 ILE A 36 14.310 -5.371 14.084 1.00 1.00 H new