USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=9 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 9 ASN : amide:sc= 0.793 K(o=1.7,f=-0.55) USER MOD Set 1.2: A 33 THR OG1 : rot 159:sc= 0.926 USER MOD Set 2.1: A 15 HIS : no HD1:sc= 0.657 K(o=2.8,f=-4.6) USER MOD Set 2.2: A 25 GLN : amide:sc= 0.812 K(o=2.8,f=1.6) USER MOD Set 2.3: A 37 TYR OH : rot 73:sc= 1.28 USER MOD Set 3.1: A 13 LYS NZ :NH3+ -179:sc= 1.35 (180deg=0.771) USER MOD Set 3.2: A 29 ASN : amide:sc= 0.475 K(o=1.8,f=-11!) USER MOD Set 4.1: A 1 GLU N :NH3+ 167:sc= -0.283 (180deg=-0.557) USER MOD Set 4.2: A 2 GLN : amide:sc= 0 X(o=-0.28,f=-0.44) USER MOD Single : A 3 HIS : +bothHN:sc= -2.52! C(o=-2.5!,f=-12!) USER MOD Single : A 10 LYS NZ :NH3+ 159:sc= -0.299 (180deg=-1.36!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0.0269 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.488 4.673 9.281 1.00 0.00 N ATOM 2 CA GLU A 1 6.277 3.778 8.421 1.00 0.00 C ATOM 3 C GLU A 1 7.559 4.299 7.769 1.00 0.00 C ATOM 4 O GLU A 1 8.562 3.586 7.753 1.00 0.00 O ATOM 5 CB GLU A 1 5.366 3.026 7.448 1.00 0.00 C ATOM 6 CG GLU A 1 4.310 3.880 6.746 1.00 0.00 C ATOM 7 CD GLU A 1 4.648 4.140 5.276 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.275 5.177 4.974 1.00 0.00 O ATOM 9 OE2 GLU A 1 4.228 3.316 4.435 1.00 0.00 O ATOM 0 H1 GLU A 1 4.556 4.249 9.461 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.984 4.813 10.184 1.00 0.00 H new ATOM 0 H3 GLU A 1 5.365 5.591 8.807 1.00 0.00 H new ATOM 0 HA GLU A 1 6.719 3.088 9.140 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.987 2.550 6.689 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.861 2.228 7.993 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.343 3.381 6.810 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.213 4.832 7.267 1.00 0.00 H new ATOM 17 N GLN A 2 7.525 5.542 7.298 1.00 0.00 N ATOM 18 CA GLN A 2 8.610 6.286 6.641 1.00 0.00 C ATOM 19 C GLN A 2 9.011 6.018 5.189 1.00 0.00 C ATOM 20 O GLN A 2 10.159 6.194 4.785 1.00 0.00 O ATOM 21 CB GLN A 2 9.849 6.401 7.531 1.00 0.00 C ATOM 22 CG GLN A 2 9.699 7.409 8.672 1.00 0.00 C ATOM 23 CD GLN A 2 9.307 6.764 10.003 1.00 0.00 C ATOM 24 OE1 GLN A 2 8.139 6.548 10.321 1.00 0.00 O ATOM 25 NE2 GLN A 2 10.294 6.494 10.853 1.00 0.00 N ATOM 0 H GLN A 2 6.676 6.103 7.368 1.00 0.00 H new ATOM 0 HA GLN A 2 8.087 7.234 6.517 1.00 0.00 H new ATOM 0 HB2 GLN A 2 10.075 5.421 7.952 1.00 0.00 H new ATOM 0 HB3 GLN A 2 10.702 6.688 6.915 1.00 0.00 H new ATOM 0 HG2 GLN A 2 10.639 7.945 8.799 1.00 0.00 H new ATOM 0 HG3 GLN A 2 8.945 8.147 8.398 1.00 0.00 H new ATOM 0 HE21 GLN A 2 11.261 6.675 10.585 1.00 0.00 H new ATOM 0 HE22 GLN A 2 10.083 6.106 11.773 1.00 0.00 H new ATOM 34 N HIS A 3 8.080 5.490 4.400 1.00 0.00 N ATOM 35 CA HIS A 3 8.245 5.164 2.977 1.00 0.00 C ATOM 36 C HIS A 3 7.814 6.268 2.009 1.00 0.00 C ATOM 37 O HIS A 3 7.051 7.147 2.406 1.00 0.00 O ATOM 38 CB HIS A 3 7.550 3.823 2.733 1.00 0.00 C ATOM 39 CG HIS A 3 6.193 3.865 2.027 1.00 0.00 C ATOM 40 ND1 HIS A 3 5.173 4.680 2.276 1.00 0.00 N ATOM 41 CD2 HIS A 3 5.960 3.305 0.843 1.00 0.00 C ATOM 42 CE1 HIS A 3 4.358 4.708 1.226 1.00 0.00 C ATOM 43 NE2 HIS A 3 4.828 3.812 0.364 1.00 0.00 N ATOM 0 H HIS A 3 7.147 5.266 4.745 1.00 0.00 H new ATOM 0 HA HIS A 3 9.309 5.080 2.756 1.00 0.00 H new ATOM 0 HB2 HIS A 3 8.220 3.196 2.144 1.00 0.00 H new ATOM 0 HB3 HIS A 3 7.416 3.330 3.696 1.00 0.00 H new ATOM 0 HD1 HIS A 3 5.036 5.204 3.140 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.581 2.568 0.356 1.00 0.00 H new ATOM 0 HE1 HIS A 3 3.487 5.334 1.099 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.391 3.555 -0.521 1.00 0.00 H new ATOM 52 N ALA A 4 7.889 5.961 0.717 1.00 0.00 N ATOM 53 CA ALA A 4 7.505 6.897 -0.350 1.00 0.00 C ATOM 54 C ALA A 4 7.250 6.325 -1.746 1.00 0.00 C ATOM 55 O ALA A 4 7.524 6.954 -2.767 1.00 0.00 O ATOM 56 CB ALA A 4 8.518 8.042 -0.417 1.00 0.00 C ATOM 0 H ALA A 4 8.217 5.058 0.374 1.00 0.00 H new ATOM 0 HA ALA A 4 6.515 7.240 -0.048 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.232 8.735 -1.208 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.536 8.568 0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 4 9.509 7.639 -0.628 1.00 0.00 H new ATOM 62 N ASP A 5 6.791 5.079 -1.820 1.00 0.00 N ATOM 63 CA ASP A 5 6.499 4.455 -3.118 1.00 0.00 C ATOM 64 C ASP A 5 5.119 4.875 -3.632 1.00 0.00 C ATOM 65 O ASP A 5 4.235 5.149 -2.823 1.00 0.00 O ATOM 66 CB ASP A 5 6.620 2.931 -3.054 1.00 0.00 C ATOM 67 CG ASP A 5 5.640 2.167 -2.162 1.00 0.00 C ATOM 68 OD1 ASP A 5 4.469 2.585 -2.043 1.00 0.00 O ATOM 69 OD2 ASP A 5 6.114 1.195 -1.534 1.00 0.00 O ATOM 0 H ASP A 5 6.613 4.484 -1.011 1.00 0.00 H new ATOM 0 HA ASP A 5 7.247 4.812 -3.826 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.517 2.546 -4.068 1.00 0.00 H new ATOM 0 HB3 ASP A 5 7.630 2.690 -2.722 1.00 0.00 H new ATOM 75 N PRO A 6 4.943 4.992 -4.946 1.00 0.00 N ATOM 76 CA PRO A 6 3.656 5.380 -5.540 1.00 0.00 C ATOM 77 C PRO A 6 2.666 4.216 -5.630 1.00 0.00 C ATOM 78 O PRO A 6 1.602 4.348 -6.233 1.00 0.00 O ATOM 79 CB PRO A 6 4.039 5.905 -6.924 1.00 0.00 C ATOM 80 CG PRO A 6 5.260 5.066 -7.303 1.00 0.00 C ATOM 81 CD PRO A 6 5.991 4.883 -5.971 1.00 0.00 C ATOM 0 HA PRO A 6 3.135 6.120 -4.932 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.227 5.777 -7.640 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.276 6.969 -6.898 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.971 4.109 -7.738 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.885 5.574 -8.038 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.490 3.915 -5.924 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.759 5.645 -5.834 1.00 0.00 H new ATOM 89 N ILE A 7 2.964 3.127 -4.927 1.00 0.00 N ATOM 90 CA ILE A 7 2.132 1.916 -4.905 1.00 0.00 C ATOM 91 C ILE A 7 1.134 1.834 -3.748 1.00 0.00 C ATOM 92 O ILE A 7 0.039 1.306 -3.936 1.00 0.00 O ATOM 93 CB ILE A 7 3.097 0.739 -5.063 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.549 -0.337 -6.003 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.496 0.084 -3.738 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.375 0.128 -7.450 1.00 0.00 C ATOM 0 H ILE A 7 3.800 3.054 -4.347 1.00 0.00 H new ATOM 0 HA ILE A 7 1.424 1.914 -5.734 1.00 0.00 H new ATOM 0 HB ILE A 7 3.992 1.184 -5.499 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.221 -1.195 -5.987 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.586 -0.679 -5.624 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.181 -0.741 -3.932 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.986 0.820 -3.101 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.605 -0.294 -3.236 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.983 -0.692 -8.051 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.679 0.966 -7.482 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.339 0.442 -7.850 1.00 0.00 H new ATOM 108 N CYS A 8 1.504 2.366 -2.587 1.00 0.00 N ATOM 109 CA CYS A 8 0.655 2.360 -1.387 1.00 0.00 C ATOM 110 C CYS A 8 -0.715 2.995 -1.642 1.00 0.00 C ATOM 111 O CYS A 8 -0.967 4.165 -1.359 1.00 0.00 O ATOM 112 CB CYS A 8 1.380 2.920 -0.163 1.00 0.00 C ATOM 113 SG CYS A 8 1.589 1.643 1.133 1.00 0.00 S ATOM 0 H CYS A 8 2.407 2.818 -2.445 1.00 0.00 H new ATOM 0 HA CYS A 8 0.446 1.318 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.357 3.302 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.818 3.762 0.241 1.00 0.00 H new ATOM 119 N ASN A 9 -1.595 1.997 -1.625 1.00 0.00 N ATOM 120 CA ASN A 9 -3.051 1.965 -1.827 1.00 0.00 C ATOM 121 C ASN A 9 -3.625 1.761 -3.230 1.00 0.00 C ATOM 122 O ASN A 9 -4.724 2.206 -3.558 1.00 0.00 O ATOM 123 CB ASN A 9 -3.816 3.030 -1.038 1.00 0.00 C ATOM 124 CG ASN A 9 -3.829 2.593 0.428 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.544 1.673 0.823 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.846 3.059 1.193 1.00 0.00 N ATOM 0 H ASN A 9 -1.257 1.052 -1.443 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.244 0.988 -1.385 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.337 4.004 -1.144 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.833 3.132 -1.417 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.681 2.653 2.114 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.257 3.822 0.859 1.00 0.00 H new ATOM 133 N LYS A 10 -2.799 1.171 -4.089 1.00 0.00 N ATOM 134 CA LYS A 10 -3.177 0.841 -5.470 1.00 0.00 C ATOM 135 C LYS A 10 -4.190 -0.290 -5.282 1.00 0.00 C ATOM 136 O LYS A 10 -3.846 -1.276 -4.634 1.00 0.00 O ATOM 137 CB LYS A 10 -1.926 0.471 -6.271 1.00 0.00 C ATOM 138 CG LYS A 10 -1.974 -0.731 -7.218 1.00 0.00 C ATOM 139 CD LYS A 10 -2.834 -0.557 -8.470 1.00 0.00 C ATOM 140 CE LYS A 10 -2.645 -1.701 -9.467 1.00 0.00 C ATOM 141 NZ LYS A 10 -3.066 -3.018 -8.968 1.00 0.00 N ATOM 0 H LYS A 10 -1.843 0.905 -3.851 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.619 1.652 -6.049 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.645 1.343 -6.862 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.120 0.295 -5.558 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.956 -0.966 -7.529 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.344 -1.593 -6.663 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.884 -0.499 -8.182 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.583 0.388 -8.952 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.206 -1.473 -10.373 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.593 -1.752 -9.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.246 -3.653 -9.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.315 -3.419 -8.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.936 -2.915 -8.407 1.00 0.00 H new ATOM 155 N PRO A 11 -5.356 -0.220 -5.920 1.00 0.00 N ATOM 156 CA PRO A 11 -6.356 -1.285 -5.762 1.00 0.00 C ATOM 157 C PRO A 11 -5.919 -2.487 -6.601 1.00 0.00 C ATOM 158 O PRO A 11 -5.593 -2.383 -7.783 1.00 0.00 O ATOM 159 CB PRO A 11 -7.650 -0.679 -6.311 1.00 0.00 C ATOM 160 CG PRO A 11 -7.498 0.808 -5.986 1.00 0.00 C ATOM 161 CD PRO A 11 -6.005 1.072 -6.186 1.00 0.00 C ATOM 0 HA PRO A 11 -6.479 -1.624 -4.733 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.753 -0.850 -7.383 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.531 -1.108 -5.834 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.106 1.426 -6.646 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.811 1.029 -4.965 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.797 1.418 -7.198 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.645 1.843 -5.505 1.00 0.00 H new ATOM 169 N CYS A 12 -5.601 -3.515 -5.819 1.00 0.00 N ATOM 170 CA CYS A 12 -5.111 -4.829 -6.260 1.00 0.00 C ATOM 171 C CYS A 12 -5.547 -6.037 -5.429 1.00 0.00 C ATOM 172 O CYS A 12 -6.294 -5.940 -4.457 1.00 0.00 O ATOM 173 CB CYS A 12 -3.590 -4.706 -6.138 1.00 0.00 C ATOM 174 SG CYS A 12 -3.002 -4.176 -4.489 1.00 0.00 S ATOM 0 H CYS A 12 -5.681 -3.456 -4.804 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.515 -5.027 -7.253 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.140 -5.669 -6.378 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.235 -3.994 -6.883 1.00 0.00 H new ATOM 180 N LYS A 13 -4.964 -7.177 -5.791 1.00 0.00 N ATOM 181 CA LYS A 13 -5.198 -8.472 -5.136 1.00 0.00 C ATOM 182 C LYS A 13 -4.014 -9.310 -4.647 1.00 0.00 C ATOM 183 O LYS A 13 -4.111 -9.913 -3.579 1.00 0.00 O ATOM 184 CB LYS A 13 -6.258 -9.360 -5.792 1.00 0.00 C ATOM 185 CG LYS A 13 -7.574 -9.334 -5.011 1.00 0.00 C ATOM 186 CD LYS A 13 -7.485 -9.810 -3.560 1.00 0.00 C ATOM 187 CE LYS A 13 -7.058 -8.703 -2.592 1.00 0.00 C ATOM 188 NZ LYS A 13 -6.042 -9.169 -1.638 1.00 0.00 N ATOM 0 H LYS A 13 -4.301 -7.233 -6.564 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.599 -8.060 -4.210 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.434 -9.024 -6.814 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.890 -10.384 -5.852 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.961 -8.315 -5.018 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.300 -9.955 -5.535 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.455 -10.201 -3.251 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.775 -10.634 -3.497 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.664 -7.859 -3.158 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.930 -8.342 -2.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.793 -8.394 -0.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.420 -9.969 -1.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.193 -9.473 -2.156 1.00 0.00 H new ATOM 202 N THR A 14 -2.845 -9.088 -5.240 1.00 0.00 N ATOM 203 CA THR A 14 -1.618 -9.816 -4.884 1.00 0.00 C ATOM 204 C THR A 14 -0.437 -8.859 -4.709 1.00 0.00 C ATOM 205 O THR A 14 -0.482 -7.745 -5.231 1.00 0.00 O ATOM 206 CB THR A 14 -1.242 -10.843 -5.952 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.166 -10.191 -7.222 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.156 -12.070 -5.955 1.00 0.00 C ATOM 0 H THR A 14 -2.715 -8.400 -5.982 1.00 0.00 H new ATOM 0 HA THR A 14 -1.827 -10.326 -3.944 1.00 0.00 H new ATOM 0 HB THR A 14 -0.259 -11.249 -5.714 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.923 -10.844 -7.911 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.836 -12.760 -6.736 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.101 -12.567 -4.986 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.183 -11.758 -6.145 1.00 0.00 H new ATOM 216 N HIS A 15 0.743 -9.424 -4.469 1.00 0.00 N ATOM 217 CA HIS A 15 1.934 -8.587 -4.269 1.00 0.00 C ATOM 218 C HIS A 15 2.569 -8.265 -5.624 1.00 0.00 C ATOM 219 O HIS A 15 3.380 -7.350 -5.755 1.00 0.00 O ATOM 220 CB HIS A 15 2.836 -9.348 -3.296 1.00 0.00 C ATOM 221 CG HIS A 15 3.942 -10.194 -3.931 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.074 -9.709 -4.434 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.741 -11.401 -4.453 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.528 -10.581 -5.328 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.678 -11.602 -5.376 1.00 0.00 N ATOM 0 H HIS A 15 0.905 -10.429 -4.408 1.00 0.00 H new ATOM 0 HA HIS A 15 1.714 -7.613 -3.831 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.299 -8.628 -2.621 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.211 -10.001 -2.686 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.959 -12.093 -4.177 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.430 -10.478 -5.913 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.734 -12.400 -6.009 1.00 0.00 H new ATOM 234 N ASP A 16 2.319 -9.142 -6.592 1.00 0.00 N ATOM 235 CA ASP A 16 2.742 -9.114 -8.000 1.00 0.00 C ATOM 236 C ASP A 16 2.088 -7.876 -8.617 1.00 0.00 C ATOM 237 O ASP A 16 2.755 -7.091 -9.291 1.00 0.00 O ATOM 238 CB ASP A 16 2.238 -10.406 -8.646 1.00 0.00 C ATOM 239 CG ASP A 16 2.501 -11.629 -7.763 1.00 0.00 C ATOM 240 OD1 ASP A 16 1.681 -11.845 -6.846 1.00 0.00 O ATOM 241 OD2 ASP A 16 3.638 -12.148 -7.800 1.00 0.00 O ATOM 0 H ASP A 16 1.761 -9.973 -6.397 1.00 0.00 H new ATOM 0 HA ASP A 16 3.822 -9.058 -8.137 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.169 -10.322 -8.839 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.726 -10.544 -9.611 1.00 0.00 H new ATOM 247 N ASP A 17 0.828 -7.650 -8.256 1.00 0.00 N ATOM 248 CA ASP A 17 -0.026 -6.537 -8.694 1.00 0.00 C ATOM 249 C ASP A 17 0.350 -5.196 -8.061 1.00 0.00 C ATOM 250 O ASP A 17 -0.422 -4.241 -7.980 1.00 0.00 O ATOM 251 CB ASP A 17 -1.456 -6.984 -8.384 1.00 0.00 C ATOM 252 CG ASP A 17 -2.551 -6.219 -9.131 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.255 -5.597 -10.175 1.00 0.00 O ATOM 254 OD2 ASP A 17 -3.688 -6.227 -8.613 1.00 0.00 O ATOM 0 H ASP A 17 0.342 -8.273 -7.611 1.00 0.00 H new ATOM 0 HA ASP A 17 0.099 -6.336 -9.758 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.548 -8.044 -8.621 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.628 -6.881 -7.313 1.00 0.00 H new ATOM 260 N CYS A 18 1.538 -5.221 -7.465 1.00 0.00 N ATOM 261 CA CYS A 18 2.253 -4.138 -6.773 1.00 0.00 C ATOM 262 C CYS A 18 3.684 -3.975 -7.293 1.00 0.00 C ATOM 263 O CYS A 18 4.285 -2.929 -7.058 1.00 0.00 O ATOM 264 CB CYS A 18 2.304 -4.429 -5.272 1.00 0.00 C ATOM 265 SG CYS A 18 0.646 -4.523 -4.505 1.00 0.00 S ATOM 0 H CYS A 18 2.083 -6.083 -7.449 1.00 0.00 H new ATOM 0 HA CYS A 18 1.710 -3.213 -6.966 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.828 -5.371 -5.108 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.884 -3.651 -4.776 1.00 0.00 H new ATOM 271 N SER A 19 4.170 -4.950 -8.057 1.00 0.00 N ATOM 272 CA SER A 19 5.476 -5.084 -8.718 1.00 0.00 C ATOM 273 C SER A 19 6.586 -4.033 -8.656 1.00 0.00 C ATOM 274 O SER A 19 7.657 -4.338 -8.134 1.00 0.00 O ATOM 275 CB SER A 19 5.293 -5.524 -10.171 1.00 0.00 C ATOM 276 OG SER A 19 4.562 -4.528 -10.891 1.00 0.00 O ATOM 0 H SER A 19 3.591 -5.766 -8.254 1.00 0.00 H new ATOM 0 HA SER A 19 5.898 -5.817 -8.031 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.265 -5.683 -10.638 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.762 -6.475 -10.208 1.00 0.00 H new ATOM 0 HG SER A 19 4.449 -4.814 -11.822 1.00 0.00 H new ATOM 282 N GLY A 20 6.258 -2.791 -9.001 1.00 0.00 N ATOM 283 CA GLY A 20 7.214 -1.675 -9.007 1.00 0.00 C ATOM 284 C GLY A 20 7.471 -1.087 -7.618 1.00 0.00 C ATOM 285 O GLY A 20 7.935 0.046 -7.493 1.00 0.00 O ATOM 0 H GLY A 20 5.316 -2.523 -9.287 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.159 -2.018 -9.429 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.839 -0.889 -9.662 1.00 0.00 H new ATOM 289 N ALA A 21 6.844 -1.716 -6.628 1.00 0.00 N ATOM 290 CA ALA A 21 6.918 -1.402 -5.194 1.00 0.00 C ATOM 291 C ALA A 21 8.284 -1.756 -4.604 1.00 0.00 C ATOM 292 O ALA A 21 8.968 -2.680 -5.044 1.00 0.00 O ATOM 293 CB ALA A 21 5.864 -2.232 -4.460 1.00 0.00 C ATOM 0 H ALA A 21 6.230 -2.510 -6.812 1.00 0.00 H new ATOM 0 HA ALA A 21 6.752 -0.331 -5.075 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.905 -2.011 -3.393 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.874 -1.985 -4.844 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.060 -3.292 -4.619 1.00 0.00 H new ATOM 299 N TRP A 22 8.521 -1.122 -3.459 1.00 0.00 N ATOM 300 CA TRP A 22 9.752 -1.310 -2.678 1.00 0.00 C ATOM 301 C TRP A 22 9.439 -1.487 -1.191 1.00 0.00 C ATOM 302 O TRP A 22 10.132 -2.221 -0.487 1.00 0.00 O ATOM 303 CB TRP A 22 10.810 -0.236 -2.940 1.00 0.00 C ATOM 304 CG TRP A 22 10.280 1.197 -2.975 1.00 0.00 C ATOM 305 CD1 TRP A 22 10.036 1.893 -4.083 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.225 2.084 -1.906 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.844 3.173 -3.776 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.965 3.332 -2.461 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.453 1.951 -0.541 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.951 4.457 -1.646 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.439 3.080 0.269 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.210 4.334 -0.285 1.00 0.00 C ATOM 0 H TRP A 22 7.867 -0.461 -3.041 1.00 0.00 H new ATOM 0 HA TRP A 22 10.207 -2.237 -3.028 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.576 -0.306 -2.167 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.297 -0.451 -3.891 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.999 1.481 -5.081 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.637 3.916 -4.444 1.00 0.00 H new ATOM 0 HE3 TRP A 22 10.640 0.977 -0.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.739 5.428 -2.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 10.606 2.983 1.332 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.233 5.213 0.342 1.00 0.00 H new ATOM 323 N PHE A 23 8.351 -0.862 -0.750 1.00 0.00 N ATOM 324 CA PHE A 23 7.890 -0.940 0.644 1.00 0.00 C ATOM 325 C PHE A 23 6.566 -1.704 0.687 1.00 0.00 C ATOM 326 O PHE A 23 6.500 -2.824 1.192 1.00 0.00 O ATOM 327 CB PHE A 23 7.730 0.474 1.209 1.00 0.00 C ATOM 328 CG PHE A 23 8.027 0.485 2.710 1.00 0.00 C ATOM 329 CD1 PHE A 23 9.345 0.272 3.097 1.00 0.00 C ATOM 330 CD2 PHE A 23 7.034 0.647 3.668 1.00 0.00 C ATOM 331 CE1 PHE A 23 9.672 0.175 4.445 1.00 0.00 C ATOM 332 CE2 PHE A 23 7.367 0.584 5.015 1.00 0.00 C ATOM 333 CZ PHE A 23 8.681 0.347 5.404 1.00 0.00 C ATOM 0 H PHE A 23 7.759 -0.284 -1.346 1.00 0.00 H new ATOM 0 HA PHE A 23 8.620 -1.470 1.256 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.405 1.157 0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.716 0.832 1.030 1.00 0.00 H new ATOM 0 HD1 PHE A 23 10.118 0.182 2.348 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.011 0.821 3.368 1.00 0.00 H new ATOM 0 HE1 PHE A 23 10.689 -0.032 4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.601 0.720 5.764 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.932 0.297 6.453 1.00 0.00 H new ATOM 343 N CYS A 24 5.576 -1.170 -0.022 1.00 0.00 N ATOM 344 CA CYS A 24 4.212 -1.700 -0.155 1.00 0.00 C ATOM 345 C CYS A 24 4.123 -2.725 -1.288 1.00 0.00 C ATOM 346 O CYS A 24 3.131 -2.841 -2.005 1.00 0.00 O ATOM 347 CB CYS A 24 3.210 -0.555 -0.316 1.00 0.00 C ATOM 348 SG CYS A 24 3.441 0.834 0.852 1.00 0.00 S ATOM 0 H CYS A 24 5.706 -0.307 -0.551 1.00 0.00 H new ATOM 0 HA CYS A 24 3.951 -2.232 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.278 -0.171 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.202 -0.952 -0.192 1.00 0.00 H new ATOM 354 N GLN A 25 5.047 -3.677 -1.190 1.00 0.00 N ATOM 355 CA GLN A 25 5.243 -4.801 -2.117 1.00 0.00 C ATOM 356 C GLN A 25 4.251 -5.960 -2.012 1.00 0.00 C ATOM 357 O GLN A 25 4.321 -6.881 -2.826 1.00 0.00 O ATOM 358 CB GLN A 25 6.641 -5.368 -1.859 1.00 0.00 C ATOM 359 CG GLN A 25 7.690 -5.172 -2.956 1.00 0.00 C ATOM 360 CD GLN A 25 7.452 -5.970 -4.239 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.915 -7.077 -4.283 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.987 -5.412 -5.322 1.00 0.00 N ATOM 0 H GLN A 25 5.718 -3.691 -0.422 1.00 0.00 H new ATOM 0 HA GLN A 25 5.092 -4.384 -3.113 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.023 -4.919 -0.942 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.543 -6.438 -1.673 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.733 -4.113 -3.209 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.666 -5.444 -2.555 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.426 -4.494 -5.258 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.958 -5.903 -6.216 1.00 0.00 H new ATOM 371 N ALA A 26 3.293 -5.877 -1.094 1.00 0.00 N ATOM 372 CA ALA A 26 2.280 -6.921 -0.884 1.00 0.00 C ATOM 373 C ALA A 26 0.860 -6.348 -0.876 1.00 0.00 C ATOM 374 O ALA A 26 0.603 -5.292 -0.300 1.00 0.00 O ATOM 375 CB ALA A 26 2.499 -7.589 0.475 1.00 0.00 C ATOM 0 H ALA A 26 3.192 -5.079 -0.467 1.00 0.00 H new ATOM 0 HA ALA A 26 2.384 -7.630 -1.705 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.746 -8.362 0.626 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.491 -8.039 0.504 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.416 -6.842 1.265 1.00 0.00 H new ATOM 381 N CYS A 27 -0.049 -7.011 -1.584 1.00 0.00 N ATOM 382 CA CYS A 27 -1.438 -6.532 -1.616 1.00 0.00 C ATOM 383 C CYS A 27 -2.293 -7.302 -0.608 1.00 0.00 C ATOM 384 O CYS A 27 -2.865 -8.352 -0.899 1.00 0.00 O ATOM 385 CB CYS A 27 -2.008 -6.607 -3.033 1.00 0.00 C ATOM 386 SG CYS A 27 -3.545 -5.620 -3.154 1.00 0.00 S ATOM 0 H CYS A 27 0.135 -7.854 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.454 -5.482 -1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.273 -6.237 -3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.213 -7.645 -3.295 1.00 0.00 H new ATOM 392 N TRP A 28 -2.705 -6.514 0.380 1.00 0.00 N ATOM 393 CA TRP A 28 -3.523 -6.968 1.514 1.00 0.00 C ATOM 394 C TRP A 28 -4.983 -7.264 1.166 1.00 0.00 C ATOM 395 O TRP A 28 -5.532 -6.814 0.161 1.00 0.00 O ATOM 396 CB TRP A 28 -3.460 -5.953 2.658 1.00 0.00 C ATOM 397 CG TRP A 28 -2.052 -5.719 3.211 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.918 -5.651 2.519 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.710 -5.647 4.556 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.122 -5.621 3.348 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.320 -5.606 4.601 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.439 -5.545 5.734 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.347 -5.477 5.814 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.773 -5.439 6.949 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.384 -5.392 6.993 1.00 0.00 C ATOM 0 H TRP A 28 -2.478 -5.520 0.421 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.087 -7.919 1.821 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.864 -5.003 2.309 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.104 -6.295 3.468 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.851 -5.624 1.441 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.102 -5.611 3.067 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.519 -5.548 5.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.426 -5.443 5.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.339 -5.393 7.867 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.125 -5.290 7.940 1.00 0.00 H new ATOM 416 N ASN A 29 -5.445 -8.326 1.820 1.00 0.00 N ATOM 417 CA ASN A 29 -6.812 -8.853 1.692 1.00 0.00 C ATOM 418 C ASN A 29 -7.970 -7.900 1.994 1.00 0.00 C ATOM 419 O ASN A 29 -8.524 -7.301 1.073 1.00 0.00 O ATOM 420 CB ASN A 29 -6.986 -10.194 2.409 1.00 0.00 C ATOM 421 CG ASN A 29 -6.394 -11.334 1.577 1.00 0.00 C ATOM 422 OD1 ASN A 29 -6.256 -11.255 0.358 1.00 0.00 O ATOM 423 ND2 ASN A 29 -6.000 -12.413 2.246 1.00 0.00 N ATOM 0 H ASN A 29 -4.870 -8.861 2.471 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.896 -9.003 0.616 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.498 -10.157 3.383 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.045 -10.381 2.589 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.574 -13.195 1.748 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.123 -12.459 3.257 1.00 0.00 H new ATOM 430 N SER A 30 -7.978 -7.476 3.255 1.00 0.00 N ATOM 431 CA SER A 30 -8.964 -6.563 3.852 1.00 0.00 C ATOM 432 C SER A 30 -8.922 -5.158 3.248 1.00 0.00 C ATOM 433 O SER A 30 -9.966 -4.571 2.967 1.00 0.00 O ATOM 434 CB SER A 30 -8.649 -6.468 5.345 1.00 0.00 C ATOM 435 OG SER A 30 -7.248 -6.228 5.495 1.00 0.00 O ATOM 0 H SER A 30 -7.267 -7.770 3.924 1.00 0.00 H new ATOM 0 HA SER A 30 -9.961 -6.959 3.658 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.223 -5.663 5.803 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.932 -7.390 5.852 1.00 0.00 H new ATOM 0 HG SER A 30 -7.028 -6.162 6.448 1.00 0.00 H new ATOM 441 N ALA A 31 -7.711 -4.685 2.970 1.00 0.00 N ATOM 442 CA ALA A 31 -7.469 -3.361 2.379 1.00 0.00 C ATOM 443 C ALA A 31 -7.576 -3.362 0.853 1.00 0.00 C ATOM 444 O ALA A 31 -8.161 -2.432 0.300 1.00 0.00 O ATOM 445 CB ALA A 31 -6.083 -2.870 2.805 1.00 0.00 C ATOM 0 H ALA A 31 -6.856 -5.212 3.149 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.245 -2.689 2.746 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.895 -1.888 2.371 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.040 -2.800 3.892 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.325 -3.572 2.456 1.00 0.00 H new ATOM 451 N ARG A 32 -7.278 -4.512 0.255 1.00 0.00 N ATOM 452 CA ARG A 32 -7.279 -4.811 -1.184 1.00 0.00 C ATOM 453 C ARG A 32 -6.506 -3.796 -2.027 1.00 0.00 C ATOM 454 O ARG A 32 -6.788 -3.503 -3.189 1.00 0.00 O ATOM 455 CB ARG A 32 -8.673 -5.201 -1.678 1.00 0.00 C ATOM 456 CG ARG A 32 -9.655 -4.037 -1.829 1.00 0.00 C ATOM 457 CD ARG A 32 -11.008 -4.330 -1.176 1.00 0.00 C ATOM 458 NE ARG A 32 -10.980 -3.834 0.208 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.194 -2.569 0.596 1.00 0.00 C ATOM 460 NH1 ARG A 32 -11.467 -1.592 -0.279 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.121 -2.241 1.893 1.00 0.00 N ATOM 0 H ARG A 32 -7.007 -5.328 0.804 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.683 -5.711 -1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.574 -5.700 -2.642 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.098 -5.927 -0.985 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.225 -3.141 -1.382 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.803 -3.825 -2.888 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.810 -3.847 -1.734 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.210 -5.401 -1.190 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.779 -4.515 0.940 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.517 -1.800 -1.276 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.624 -0.640 0.052 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.902 -2.955 2.588 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.284 -1.278 2.185 1.00 0.00 H new ATOM 475 N THR A 33 -5.447 -3.317 -1.379 1.00 0.00 N ATOM 476 CA THR A 33 -4.496 -2.322 -1.896 1.00 0.00 C ATOM 477 C THR A 33 -3.070 -2.657 -1.457 1.00 0.00 C ATOM 478 O THR A 33 -2.859 -3.549 -0.635 1.00 0.00 O ATOM 479 CB THR A 33 -4.855 -0.942 -1.344 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.899 -1.042 0.083 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.163 -0.376 -1.903 1.00 0.00 C ATOM 0 H THR A 33 -5.213 -3.623 -0.435 1.00 0.00 H new ATOM 0 HA THR A 33 -4.551 -2.329 -2.985 1.00 0.00 H new ATOM 0 HB THR A 33 -4.090 -0.233 -1.663 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.784 -0.152 0.477 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.351 0.604 -1.466 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.085 -0.281 -2.986 1.00 0.00 H new ATOM 0 HG23 THR A 33 -6.985 -1.048 -1.656 1.00 0.00 H new ATOM 489 N CYS A 34 -2.148 -2.184 -2.290 1.00 0.00 N ATOM 490 CA CYS A 34 -0.698 -2.343 -2.112 1.00 0.00 C ATOM 491 C CYS A 34 -0.150 -1.736 -0.818 1.00 0.00 C ATOM 492 O CYS A 34 -0.285 -0.535 -0.593 1.00 0.00 O ATOM 493 CB CYS A 34 0.085 -1.764 -3.293 1.00 0.00 C ATOM 494 SG CYS A 34 -0.145 -2.678 -4.862 1.00 0.00 S ATOM 0 H CYS A 34 -2.390 -1.664 -3.133 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.555 -3.422 -2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.216 -0.727 -3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.146 -1.755 -3.042 1.00 0.00 H new ATOM 500 N GLY A 35 -0.096 -2.666 0.131 1.00 0.00 N ATOM 501 CA GLY A 35 0.375 -2.530 1.517 1.00 0.00 C ATOM 502 C GLY A 35 1.837 -2.949 1.689 1.00 0.00 C ATOM 503 O GLY A 35 2.344 -3.689 0.847 1.00 0.00 O ATOM 0 H GLY A 35 -0.406 -3.619 -0.061 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.259 -1.494 1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.252 -3.137 2.170 1.00 0.00 H new ATOM 507 N PRO A 36 2.420 -2.745 2.867 1.00 0.00 N ATOM 508 CA PRO A 36 3.821 -3.113 3.118 1.00 0.00 C ATOM 509 C PRO A 36 4.031 -4.622 2.983 1.00 0.00 C ATOM 510 O PRO A 36 3.112 -5.422 3.157 1.00 0.00 O ATOM 511 CB PRO A 36 4.106 -2.596 4.530 1.00 0.00 C ATOM 512 CG PRO A 36 2.757 -2.768 5.232 1.00 0.00 C ATOM 513 CD PRO A 36 1.734 -2.464 4.136 1.00 0.00 C ATOM 0 HA PRO A 36 4.509 -2.678 2.393 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.893 -3.170 5.020 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.428 -1.555 4.522 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.636 -3.778 5.623 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.655 -2.085 6.075 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.845 -3.084 4.247 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.406 -1.426 4.183 1.00 0.00 H new ATOM 521 N TYR A 37 5.268 -4.981 2.652 1.00 0.00 N ATOM 522 CA TYR A 37 5.655 -6.386 2.465 1.00 0.00 C ATOM 523 C TYR A 37 5.767 -7.272 3.708 1.00 0.00 C ATOM 524 O TYR A 37 6.578 -7.080 4.612 1.00 0.00 O ATOM 525 CB TYR A 37 6.928 -6.482 1.622 1.00 0.00 C ATOM 526 CG TYR A 37 7.053 -7.754 0.782 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.946 -8.527 0.452 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.215 -7.889 0.030 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.968 -9.366 -0.656 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.257 -8.737 -1.070 1.00 0.00 C ATOM 531 CZ TYR A 37 7.123 -9.461 -1.423 1.00 0.00 C ATOM 532 OH TYR A 37 7.110 -10.175 -2.580 1.00 0.00 O ATOM 0 H TYR A 37 6.028 -4.317 2.506 1.00 0.00 H new ATOM 0 HA TYR A 37 4.795 -6.808 1.945 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.971 -5.620 0.957 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.791 -6.416 2.285 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.058 -8.475 1.064 1.00 0.00 H new ATOM 0 HD2 TYR A 37 9.096 -7.328 0.304 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.092 -9.941 -0.919 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.165 -8.833 -1.647 1.00 0.00 H new ATOM 0 HH TYR A 37 6.604 -9.685 -3.261 1.00 0.00 H new ATOM 542 N VAL A 38 4.714 -8.081 3.780 1.00 0.00 N ATOM 543 CA VAL A 38 4.492 -9.073 4.841 1.00 0.00 C ATOM 544 C VAL A 38 4.674 -10.502 4.321 1.00 0.00 C ATOM 545 O VAL A 38 3.848 -10.994 3.554 1.00 0.00 O ATOM 546 CB VAL A 38 3.178 -8.867 5.598 1.00 0.00 C ATOM 547 CG1 VAL A 38 3.329 -7.685 6.558 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.957 -8.652 4.702 1.00 0.00 C ATOM 0 H VAL A 38 3.968 -8.068 3.085 1.00 0.00 H new ATOM 0 HA VAL A 38 5.268 -8.910 5.589 1.00 0.00 H new ATOM 0 HB VAL A 38 2.988 -9.795 6.138 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.395 -7.534 7.100 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.130 -7.892 7.267 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.569 -6.785 5.992 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.071 -8.515 5.322 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.110 -7.766 4.085 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.819 -9.522 4.060 1.00 0.00 H new ATOM 558 N GLY A 39 5.906 -10.981 4.469 1.00 0.00 N ATOM 559 CA GLY A 39 6.313 -12.328 4.047 1.00 0.00 C ATOM 560 C GLY A 39 6.455 -12.504 2.533 1.00 0.00 C ATOM 561 O GLY A 39 6.995 -11.573 1.896 1.00 0.00 O ATOM 562 OXT GLY A 39 6.112 -13.608 2.055 1.00 0.00 O ATOM 0 H GLY A 39 6.663 -10.442 4.890 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.265 -12.570 4.519 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.582 -13.047 4.416 1.00 0.00 H new TER 566 GLY A 39