USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 28 SER OG : rot -129:sc= 0.968 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -2.71! C(o=-1.7!,f=-12!) USER MOD Set 2.1: A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 5 THR OG1 : rot 180:sc= -0.0393 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0178 USER MOD Single : A 12 GLN : amide:sc= -0.0544 X(o=-0.054,f=-0.32) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 101:sc= 0.812 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -118:sc= 0.688 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 39:sc= 0.401 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.104 USER MOD Single : A 36 SER OG : rot -84:sc= 0.251 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 165:sc= -0.129 USER MOD Single : A 45 ASN : amide:sc= 0.703 K(o=0.7,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.712 1.311 9.672 1.00 0.00 N ATOM 2 CA ALA A 1 -16.525 0.077 8.866 1.00 0.00 C ATOM 3 C ALA A 1 -15.357 0.228 7.897 1.00 0.00 C ATOM 4 O ALA A 1 -15.388 1.068 6.998 1.00 0.00 O ATOM 5 CB ALA A 1 -17.800 -0.254 8.106 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.513 1.182 10.323 1.00 0.00 H new ATOM 0 H2 ALA A 1 -15.848 1.503 10.219 1.00 0.00 H new ATOM 0 H3 ALA A 1 -16.906 2.113 9.039 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.297 -0.742 9.548 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -17.649 -1.160 7.520 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -18.615 -0.411 8.813 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -18.051 0.571 7.440 1.00 0.00 H new ATOM 13 N MET A 2 -14.328 -0.591 8.087 1.00 0.00 N ATOM 14 CA MET A 2 -13.149 -0.548 7.230 1.00 0.00 C ATOM 15 C MET A 2 -13.284 -1.529 6.070 1.00 0.00 C ATOM 16 O MET A 2 -13.374 -1.126 4.910 1.00 0.00 O ATOM 17 CB MET A 2 -11.891 -0.869 8.040 1.00 0.00 C ATOM 18 CG MET A 2 -10.640 -0.183 7.517 1.00 0.00 C ATOM 19 SD MET A 2 -9.825 -1.126 6.213 1.00 0.00 S ATOM 20 CE MET A 2 -9.094 0.194 5.248 1.00 0.00 C ATOM 0 H MET A 2 -14.287 -1.292 8.827 1.00 0.00 H new ATOM 0 HA MET A 2 -13.063 0.460 6.823 1.00 0.00 H new ATOM 0 HB2 MET A 2 -12.051 -0.573 9.077 1.00 0.00 H new ATOM 0 HB3 MET A 2 -11.732 -1.947 8.037 1.00 0.00 H new ATOM 0 HG2 MET A 2 -10.904 0.804 7.136 1.00 0.00 H new ATOM 0 HG3 MET A 2 -9.942 -0.031 8.341 1.00 0.00 H new ATOM 0 HE1 MET A 2 -8.553 -0.230 4.402 1.00 0.00 H new ATOM 0 HE2 MET A 2 -9.880 0.855 4.882 1.00 0.00 H new ATOM 0 HE3 MET A 2 -8.404 0.762 5.872 1.00 0.00 H new ATOM 30 N ASP A 3 -13.298 -2.819 6.391 1.00 0.00 N ATOM 31 CA ASP A 3 -13.422 -3.858 5.375 1.00 0.00 C ATOM 32 C ASP A 3 -12.263 -3.794 4.386 1.00 0.00 C ATOM 33 O ASP A 3 -11.367 -2.960 4.518 1.00 0.00 O ATOM 34 CB ASP A 3 -14.751 -3.716 4.631 1.00 0.00 C ATOM 35 CG ASP A 3 -15.344 -5.058 4.247 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.506 -5.914 5.142 1.00 0.00 O ATOM 37 OD2 ASP A 3 -15.647 -5.252 3.051 1.00 0.00 O ATOM 0 H ASP A 3 -13.225 -3.169 7.346 1.00 0.00 H new ATOM 0 HA ASP A 3 -13.395 -4.826 5.876 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.459 -3.175 5.258 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -14.599 -3.118 3.732 1.00 0.00 H new ATOM 42 N CYS A 4 -12.287 -4.680 3.396 1.00 0.00 N ATOM 43 CA CYS A 4 -11.238 -4.723 2.384 1.00 0.00 C ATOM 44 C CYS A 4 -11.250 -3.458 1.532 1.00 0.00 C ATOM 45 O CYS A 4 -12.231 -2.714 1.522 1.00 0.00 O ATOM 46 CB CYS A 4 -11.411 -5.955 1.493 1.00 0.00 C ATOM 47 SG CYS A 4 -11.743 -7.494 2.410 1.00 0.00 S ATOM 0 H CYS A 4 -13.021 -5.378 3.273 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.277 -4.784 2.895 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.231 -5.775 0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.509 -6.088 0.896 1.00 0.00 H new ATOM 52 N THR A 5 -10.154 -3.221 0.819 1.00 0.00 N ATOM 53 CA THR A 5 -10.036 -2.046 -0.037 1.00 0.00 C ATOM 54 C THR A 5 -9.100 -2.323 -1.210 1.00 0.00 C ATOM 55 O THR A 5 -7.950 -1.884 -1.215 1.00 0.00 O ATOM 56 CB THR A 5 -9.526 -0.852 0.773 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.413 -0.553 1.836 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.358 0.406 -0.052 1.00 0.00 C ATOM 0 H THR A 5 -9.334 -3.828 0.817 1.00 0.00 H new ATOM 0 HA THR A 5 -11.024 -1.810 -0.433 1.00 0.00 H new ATOM 0 HB THR A 5 -8.548 -1.154 1.146 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.069 0.212 2.343 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.994 1.213 0.584 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.641 0.223 -0.852 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.318 0.689 -0.483 1.00 0.00 H new ATOM 66 N THR A 6 -9.602 -3.056 -2.201 1.00 0.00 N ATOM 67 CA THR A 6 -8.814 -3.401 -3.384 1.00 0.00 C ATOM 68 C THR A 6 -8.029 -2.198 -3.904 1.00 0.00 C ATOM 69 O THR A 6 -8.610 -1.188 -4.301 1.00 0.00 O ATOM 70 CB THR A 6 -9.726 -3.941 -4.487 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.005 -3.336 -4.421 1.00 0.00 O ATOM 72 CG2 THR A 6 -9.924 -5.440 -4.418 1.00 0.00 C ATOM 0 H THR A 6 -10.553 -3.424 -2.209 1.00 0.00 H new ATOM 0 HA THR A 6 -8.100 -4.172 -3.094 1.00 0.00 H new ATOM 0 HB THR A 6 -9.222 -3.699 -5.423 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.573 -3.693 -5.135 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.581 -5.758 -5.228 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.960 -5.939 -4.515 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.374 -5.704 -3.461 1.00 0.00 H new ATOM 80 N GLY A 7 -6.705 -2.318 -3.897 1.00 0.00 N ATOM 81 CA GLY A 7 -5.858 -1.238 -4.367 1.00 0.00 C ATOM 82 C GLY A 7 -4.433 -1.692 -4.629 1.00 0.00 C ATOM 83 O GLY A 7 -4.154 -2.891 -4.636 1.00 0.00 O ATOM 0 H GLY A 7 -6.204 -3.145 -3.574 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.278 -0.823 -5.283 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.851 -0.437 -3.628 1.00 0.00 H new ATOM 87 N PRO A 8 -3.502 -0.748 -4.851 1.00 0.00 N ATOM 88 CA PRO A 8 -2.096 -1.073 -5.117 1.00 0.00 C ATOM 89 C PRO A 8 -1.385 -1.650 -3.894 1.00 0.00 C ATOM 90 O PRO A 8 -0.346 -2.298 -4.021 1.00 0.00 O ATOM 91 CB PRO A 8 -1.486 0.275 -5.511 1.00 0.00 C ATOM 92 CG PRO A 8 -2.363 1.293 -4.871 1.00 0.00 C ATOM 93 CD PRO A 8 -3.747 0.706 -4.865 1.00 0.00 C ATOM 0 HA PRO A 8 -1.996 -1.840 -5.885 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.458 0.362 -5.159 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.464 0.397 -6.594 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.029 1.513 -3.857 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.340 2.231 -5.425 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.315 1.026 -3.992 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.316 1.009 -5.744 1.00 0.00 H new ATOM 101 N CYS A 9 -1.948 -1.417 -2.710 1.00 0.00 N ATOM 102 CA CYS A 9 -1.360 -1.923 -1.473 1.00 0.00 C ATOM 103 C CYS A 9 -2.088 -3.175 -0.996 1.00 0.00 C ATOM 104 O CYS A 9 -1.478 -4.086 -0.436 1.00 0.00 O ATOM 105 CB CYS A 9 -1.402 -0.854 -0.379 1.00 0.00 C ATOM 106 SG CYS A 9 -0.598 -1.357 1.177 1.00 0.00 S ATOM 0 H CYS A 9 -2.808 -0.883 -2.582 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.321 -2.180 -1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.920 0.050 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.442 -0.599 -0.173 1.00 0.00 H new ATOM 111 N CYS A 10 -3.397 -3.212 -1.222 1.00 0.00 N ATOM 112 CA CYS A 10 -4.211 -4.352 -0.818 1.00 0.00 C ATOM 113 C CYS A 10 -3.718 -5.632 -1.490 1.00 0.00 C ATOM 114 O CYS A 10 -3.299 -5.613 -2.647 1.00 0.00 O ATOM 115 CB CYS A 10 -5.678 -4.103 -1.176 1.00 0.00 C ATOM 116 SG CYS A 10 -6.813 -4.112 0.251 1.00 0.00 S ATOM 0 H CYS A 10 -3.917 -2.465 -1.683 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.123 -4.473 0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.758 -3.141 -1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.000 -4.864 -1.886 1.00 0.00 H new ATOM 121 N ARG A 11 -3.772 -6.741 -0.759 1.00 0.00 N ATOM 122 CA ARG A 11 -3.331 -8.027 -1.293 1.00 0.00 C ATOM 123 C ARG A 11 -4.525 -8.934 -1.582 1.00 0.00 C ATOM 124 O ARG A 11 -5.030 -8.967 -2.704 1.00 0.00 O ATOM 125 CB ARG A 11 -2.357 -8.716 -0.325 1.00 0.00 C ATOM 126 CG ARG A 11 -2.545 -8.321 1.132 1.00 0.00 C ATOM 127 CD ARG A 11 -1.961 -9.363 2.072 1.00 0.00 C ATOM 128 NE ARG A 11 -2.422 -10.712 1.750 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.842 -11.821 2.203 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.780 -11.747 2.996 1.00 0.00 N ATOM 131 NH2 ARG A 11 -2.325 -13.008 1.862 1.00 0.00 N ATOM 0 H ARG A 11 -4.115 -6.776 0.201 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.808 -7.839 -2.231 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.475 -9.796 -0.416 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.336 -8.480 -0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.068 -7.358 1.313 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.607 -8.195 1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.873 -9.330 2.019 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.238 -9.121 3.098 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.236 -10.809 1.143 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.404 -10.837 3.261 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.340 -12.600 3.340 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.141 -13.071 1.253 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.881 -13.858 2.209 1.00 0.00 H new ATOM 145 N GLN A 12 -4.978 -9.663 -0.567 1.00 0.00 N ATOM 146 CA GLN A 12 -6.117 -10.559 -0.721 1.00 0.00 C ATOM 147 C GLN A 12 -7.380 -9.913 -0.166 1.00 0.00 C ATOM 148 O GLN A 12 -8.481 -10.144 -0.665 1.00 0.00 O ATOM 149 CB GLN A 12 -5.851 -11.887 -0.008 1.00 0.00 C ATOM 150 CG GLN A 12 -5.093 -12.893 -0.858 1.00 0.00 C ATOM 151 CD GLN A 12 -6.013 -13.870 -1.564 1.00 0.00 C ATOM 152 OE1 GLN A 12 -6.906 -14.454 -0.950 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.799 -14.053 -2.861 1.00 0.00 N ATOM 0 H GLN A 12 -4.574 -9.650 0.369 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.260 -10.753 -1.784 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.284 -11.694 0.903 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.802 -12.324 0.295 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.497 -12.361 -1.599 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.398 -13.446 -0.227 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.047 -13.548 -3.330 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.386 -14.699 -3.389 1.00 0.00 H new ATOM 162 N CYS A 13 -7.207 -9.096 0.870 1.00 0.00 N ATOM 163 CA CYS A 13 -8.326 -8.403 1.502 1.00 0.00 C ATOM 164 C CYS A 13 -7.870 -7.661 2.755 1.00 0.00 C ATOM 165 O CYS A 13 -8.603 -7.579 3.741 1.00 0.00 O ATOM 166 CB CYS A 13 -9.441 -9.393 1.858 1.00 0.00 C ATOM 167 SG CYS A 13 -11.070 -8.954 1.169 1.00 0.00 S ATOM 0 H CYS A 13 -6.299 -8.897 1.291 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.714 -7.675 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.161 -10.384 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.522 -9.458 2.943 1.00 0.00 H new ATOM 172 N LYS A 14 -6.656 -7.119 2.713 1.00 0.00 N ATOM 173 CA LYS A 14 -6.108 -6.384 3.844 1.00 0.00 C ATOM 174 C LYS A 14 -4.839 -5.647 3.437 1.00 0.00 C ATOM 175 O LYS A 14 -3.905 -6.248 2.907 1.00 0.00 O ATOM 176 CB LYS A 14 -5.810 -7.337 5.004 1.00 0.00 C ATOM 177 CG LYS A 14 -5.321 -6.632 6.259 1.00 0.00 C ATOM 178 CD LYS A 14 -5.408 -7.539 7.476 1.00 0.00 C ATOM 179 CE LYS A 14 -4.503 -7.055 8.597 1.00 0.00 C ATOM 180 NZ LYS A 14 -4.276 -8.110 9.623 1.00 0.00 N ATOM 0 H LYS A 14 -6.034 -7.176 1.906 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.848 -5.653 4.169 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.712 -7.900 5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.058 -8.059 4.686 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.290 -6.309 6.118 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.916 -5.735 6.429 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.438 -7.577 7.830 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.129 -8.555 7.195 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.546 -6.742 8.181 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.947 -6.179 9.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.654 -7.740 10.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.187 -8.391 10.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.829 -8.937 9.178 1.00 0.00 H new ATOM 194 N LEU A 15 -4.815 -4.339 3.680 1.00 0.00 N ATOM 195 CA LEU A 15 -3.661 -3.513 3.332 1.00 0.00 C ATOM 196 C LEU A 15 -2.352 -4.200 3.708 1.00 0.00 C ATOM 197 O LEU A 15 -2.174 -4.655 4.837 1.00 0.00 O ATOM 198 CB LEU A 15 -3.743 -2.129 3.997 1.00 0.00 C ATOM 199 CG LEU A 15 -4.354 -2.068 5.408 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.873 -2.001 5.340 1.00 0.00 C ATOM 201 CD2 LEU A 15 -3.903 -3.245 6.263 1.00 0.00 C ATOM 0 H LEU A 15 -5.582 -3.828 4.117 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.679 -3.377 2.251 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.735 -1.716 4.046 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.324 -1.475 3.347 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.992 -1.156 5.883 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.281 -1.959 6.350 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.174 -1.109 4.790 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.254 -2.887 4.832 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.354 -3.170 7.253 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.215 -4.177 5.792 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.817 -3.232 6.357 1.00 0.00 H new ATOM 213 N LYS A 16 -1.438 -4.281 2.746 1.00 0.00 N ATOM 214 CA LYS A 16 -0.148 -4.919 2.974 1.00 0.00 C ATOM 215 C LYS A 16 0.521 -4.359 4.230 1.00 0.00 C ATOM 216 O LYS A 16 0.143 -3.295 4.720 1.00 0.00 O ATOM 217 CB LYS A 16 0.766 -4.722 1.763 1.00 0.00 C ATOM 218 CG LYS A 16 0.662 -5.837 0.735 1.00 0.00 C ATOM 219 CD LYS A 16 1.170 -5.389 -0.626 1.00 0.00 C ATOM 220 CE LYS A 16 0.546 -6.202 -1.748 1.00 0.00 C ATOM 221 NZ LYS A 16 1.287 -7.470 -1.995 1.00 0.00 N ATOM 0 H LYS A 16 -1.567 -3.913 1.803 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.319 -5.986 3.119 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.522 -3.774 1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.798 -4.650 2.105 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.236 -6.700 1.073 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.376 -6.159 0.649 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.943 -4.333 -0.771 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.255 -5.490 -0.662 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.490 -6.430 -1.498 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.530 -5.607 -2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.829 -7.995 -2.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.269 -7.252 -2.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.281 -8.050 -1.131 1.00 0.00 H new ATOM 235 N PRO A 17 1.524 -5.071 4.769 1.00 0.00 N ATOM 236 CA PRO A 17 2.241 -4.638 5.973 1.00 0.00 C ATOM 237 C PRO A 17 2.923 -3.286 5.790 1.00 0.00 C ATOM 238 O PRO A 17 3.480 -3.000 4.731 1.00 0.00 O ATOM 239 CB PRO A 17 3.291 -5.736 6.192 1.00 0.00 C ATOM 240 CG PRO A 17 3.397 -6.443 4.883 1.00 0.00 C ATOM 241 CD PRO A 17 2.039 -6.348 4.251 1.00 0.00 C ATOM 0 HA PRO A 17 1.563 -4.507 6.816 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.250 -5.310 6.488 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.987 -6.419 6.985 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.155 -5.981 4.250 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.690 -7.483 5.024 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.099 -6.348 3.163 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.402 -7.186 4.535 1.00 0.00 H new ATOM 249 N ALA A 18 2.880 -2.459 6.831 1.00 0.00 N ATOM 250 CA ALA A 18 3.500 -1.140 6.784 1.00 0.00 C ATOM 251 C ALA A 18 4.970 -1.245 6.392 1.00 0.00 C ATOM 252 O ALA A 18 5.580 -2.307 6.522 1.00 0.00 O ATOM 253 CB ALA A 18 3.358 -0.441 8.128 1.00 0.00 C ATOM 0 H ALA A 18 2.423 -2.679 7.716 1.00 0.00 H new ATOM 0 HA ALA A 18 2.987 -0.548 6.026 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.825 0.542 8.078 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.301 -0.328 8.370 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.846 -1.036 8.901 1.00 0.00 H new ATOM 259 N GLY A 19 5.533 -0.145 5.906 1.00 0.00 N ATOM 260 CA GLY A 19 6.924 -0.148 5.499 1.00 0.00 C ATOM 261 C GLY A 19 7.190 -1.139 4.383 1.00 0.00 C ATOM 262 O GLY A 19 8.308 -1.633 4.234 1.00 0.00 O ATOM 0 H GLY A 19 5.052 0.747 5.787 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.207 0.852 5.170 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.552 -0.391 6.356 1.00 0.00 H new ATOM 266 N THR A 20 6.158 -1.427 3.596 1.00 0.00 N ATOM 267 CA THR A 20 6.278 -2.362 2.485 1.00 0.00 C ATOM 268 C THR A 20 5.826 -1.708 1.186 1.00 0.00 C ATOM 269 O THR A 20 4.755 -1.105 1.124 1.00 0.00 O ATOM 270 CB THR A 20 5.443 -3.616 2.754 1.00 0.00 C ATOM 271 OG1 THR A 20 5.757 -4.165 4.022 1.00 0.00 O ATOM 272 CG2 THR A 20 5.642 -4.703 1.721 1.00 0.00 C ATOM 0 H THR A 20 5.227 -1.025 3.708 1.00 0.00 H new ATOM 0 HA THR A 20 7.326 -2.647 2.388 1.00 0.00 H new ATOM 0 HB THR A 20 4.405 -3.285 2.712 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.065 -3.912 4.668 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.021 -5.562 1.973 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.360 -4.327 0.738 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.689 -5.004 1.707 1.00 0.00 H new ATOM 280 N THR A 21 6.648 -1.828 0.149 1.00 0.00 N ATOM 281 CA THR A 21 6.328 -1.243 -1.148 1.00 0.00 C ATOM 282 C THR A 21 4.957 -1.705 -1.630 1.00 0.00 C ATOM 283 O THR A 21 4.749 -2.886 -1.904 1.00 0.00 O ATOM 284 CB THR A 21 7.399 -1.606 -2.179 1.00 0.00 C ATOM 285 OG1 THR A 21 8.398 -2.430 -1.602 1.00 0.00 O ATOM 286 CG2 THR A 21 8.086 -0.395 -2.767 1.00 0.00 C ATOM 0 H THR A 21 7.539 -2.324 0.181 1.00 0.00 H new ATOM 0 HA THR A 21 6.305 -0.159 -1.032 1.00 0.00 H new ATOM 0 HB THR A 21 6.871 -2.132 -2.974 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.071 -2.651 -2.279 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.834 -0.717 -3.491 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.349 0.236 -3.263 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.571 0.171 -1.971 1.00 0.00 H new ATOM 294 N CYS A 22 4.023 -0.764 -1.728 1.00 0.00 N ATOM 295 CA CYS A 22 2.672 -1.078 -2.174 1.00 0.00 C ATOM 296 C CYS A 22 2.422 -0.562 -3.584 1.00 0.00 C ATOM 297 O CYS A 22 1.314 -0.138 -3.909 1.00 0.00 O ATOM 298 CB CYS A 22 1.634 -0.483 -1.218 1.00 0.00 C ATOM 299 SG CYS A 22 1.976 1.230 -0.693 1.00 0.00 S ATOM 0 H CYS A 22 4.177 0.219 -1.505 1.00 0.00 H new ATOM 0 HA CYS A 22 2.574 -2.164 -2.179 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.657 -0.513 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.572 -1.115 -0.332 1.00 0.00 H new ATOM 304 N TRP A 23 3.451 -0.597 -4.421 1.00 0.00 N ATOM 305 CA TRP A 23 3.315 -0.127 -5.791 1.00 0.00 C ATOM 306 C TRP A 23 4.500 -0.545 -6.650 1.00 0.00 C ATOM 307 O TRP A 23 4.367 -1.389 -7.535 1.00 0.00 O ATOM 308 CB TRP A 23 3.160 1.395 -5.816 1.00 0.00 C ATOM 309 CG TRP A 23 2.306 1.881 -6.946 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.704 1.118 -7.903 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.962 3.238 -7.239 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.007 1.917 -8.774 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.149 3.222 -8.387 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.261 4.465 -6.643 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.632 4.383 -8.949 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.748 5.619 -7.204 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.941 5.570 -8.346 1.00 0.00 C ATOM 0 H TRP A 23 4.379 -0.942 -4.178 1.00 0.00 H new ATOM 0 HA TRP A 23 2.420 -0.588 -6.210 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.726 1.725 -4.872 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.146 1.853 -5.891 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.767 0.042 -7.966 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.471 1.592 -9.578 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.881 4.511 -5.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.009 4.349 -9.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.974 6.574 -6.754 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.554 6.490 -8.760 1.00 0.00 H new ATOM 328 N LYS A 24 5.653 0.062 -6.394 1.00 0.00 N ATOM 329 CA LYS A 24 6.868 -0.233 -7.152 1.00 0.00 C ATOM 330 C LYS A 24 6.577 -0.281 -8.651 1.00 0.00 C ATOM 331 O LYS A 24 7.211 -1.026 -9.397 1.00 0.00 O ATOM 332 CB LYS A 24 7.490 -1.552 -6.680 1.00 0.00 C ATOM 333 CG LYS A 24 6.717 -2.796 -7.094 1.00 0.00 C ATOM 334 CD LYS A 24 5.793 -3.274 -5.985 1.00 0.00 C ATOM 335 CE LYS A 24 4.545 -3.937 -6.545 1.00 0.00 C ATOM 336 NZ LYS A 24 4.631 -5.422 -6.487 1.00 0.00 N ATOM 0 H LYS A 24 5.774 0.765 -5.665 1.00 0.00 H new ATOM 0 HA LYS A 24 7.584 0.569 -6.972 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.504 -1.622 -7.073 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.569 -1.534 -5.593 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.132 -2.581 -7.989 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.417 -3.591 -7.354 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.325 -3.979 -5.346 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.507 -2.429 -5.359 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.673 -3.602 -5.984 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.399 -3.622 -7.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.761 -5.836 -6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.448 -5.744 -7.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.744 -5.725 -5.499 1.00 0.00 H new ATOM 350 N THR A 25 5.606 0.524 -9.078 1.00 0.00 N ATOM 351 CA THR A 25 5.212 0.587 -10.483 1.00 0.00 C ATOM 352 C THR A 25 6.427 0.787 -11.385 1.00 0.00 C ATOM 353 O THR A 25 7.537 1.018 -10.906 1.00 0.00 O ATOM 354 CB THR A 25 4.208 1.725 -10.697 1.00 0.00 C ATOM 355 OG1 THR A 25 3.669 2.158 -9.461 1.00 0.00 O ATOM 356 CG2 THR A 25 3.050 1.341 -11.592 1.00 0.00 C ATOM 0 H THR A 25 5.075 1.145 -8.467 1.00 0.00 H new ATOM 0 HA THR A 25 4.743 -0.361 -10.747 1.00 0.00 H new ATOM 0 HB THR A 25 4.774 2.521 -11.182 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.701 2.005 -9.455 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.377 2.192 -11.702 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.429 1.049 -12.572 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.509 0.505 -11.148 1.00 0.00 H new ATOM 364 N SER A 26 6.209 0.700 -12.694 1.00 0.00 N ATOM 365 CA SER A 26 7.287 0.876 -13.661 1.00 0.00 C ATOM 366 C SER A 26 7.536 2.358 -13.928 1.00 0.00 C ATOM 367 O SER A 26 7.527 2.805 -15.075 1.00 0.00 O ATOM 368 CB SER A 26 6.949 0.156 -14.969 1.00 0.00 C ATOM 369 OG SER A 26 6.971 -1.251 -14.798 1.00 0.00 O ATOM 0 H SER A 26 5.297 0.509 -13.109 1.00 0.00 H new ATOM 0 HA SER A 26 8.196 0.443 -13.243 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.964 0.468 -15.315 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.663 0.443 -15.741 1.00 0.00 H new ATOM 0 HG SER A 26 6.750 -1.687 -15.647 1.00 0.00 H new ATOM 375 N VAL A 27 7.757 3.112 -12.855 1.00 0.00 N ATOM 376 CA VAL A 27 8.007 4.545 -12.954 1.00 0.00 C ATOM 377 C VAL A 27 8.116 5.169 -11.568 1.00 0.00 C ATOM 378 O VAL A 27 8.895 6.097 -11.350 1.00 0.00 O ATOM 379 CB VAL A 27 6.889 5.265 -13.738 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.545 5.081 -13.047 1.00 0.00 C ATOM 381 CG2 VAL A 27 7.214 6.743 -13.900 1.00 0.00 C ATOM 0 H VAL A 27 7.768 2.751 -11.901 1.00 0.00 H new ATOM 0 HA VAL A 27 8.948 4.667 -13.490 1.00 0.00 H new ATOM 0 HB VAL A 27 6.825 4.819 -14.731 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.770 5.596 -13.615 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.308 4.019 -12.990 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.593 5.496 -12.040 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.414 7.233 -14.455 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.309 7.205 -12.917 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.152 6.852 -14.444 1.00 0.00 H new ATOM 391 N SER A 28 7.320 4.656 -10.635 1.00 0.00 N ATOM 392 CA SER A 28 7.316 5.164 -9.270 1.00 0.00 C ATOM 393 C SER A 28 7.143 4.033 -8.260 1.00 0.00 C ATOM 394 O SER A 28 6.275 3.174 -8.416 1.00 0.00 O ATOM 395 CB SER A 28 6.194 6.187 -9.098 1.00 0.00 C ATOM 396 OG SER A 28 6.523 7.145 -8.107 1.00 0.00 O ATOM 0 H SER A 28 6.669 3.888 -10.801 1.00 0.00 H new ATOM 0 HA SER A 28 8.278 5.642 -9.085 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.008 6.690 -10.047 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.271 5.676 -8.822 1.00 0.00 H new ATOM 0 HG SER A 28 5.784 7.221 -7.468 1.00 0.00 H new ATOM 402 N SER A 29 7.969 4.047 -7.218 1.00 0.00 N ATOM 403 CA SER A 29 7.904 3.031 -6.173 1.00 0.00 C ATOM 404 C SER A 29 7.563 3.671 -4.832 1.00 0.00 C ATOM 405 O SER A 29 8.344 4.452 -4.290 1.00 0.00 O ATOM 406 CB SER A 29 9.233 2.280 -6.073 1.00 0.00 C ATOM 407 OG SER A 29 10.312 3.176 -5.873 1.00 0.00 O ATOM 0 H SER A 29 8.692 4.752 -7.075 1.00 0.00 H new ATOM 0 HA SER A 29 7.120 2.320 -6.433 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.190 1.568 -5.249 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.398 1.704 -6.984 1.00 0.00 H new ATOM 0 HG SER A 29 10.032 3.896 -5.270 1.00 0.00 H new ATOM 413 N HIS A 30 6.383 3.349 -4.312 1.00 0.00 N ATOM 414 CA HIS A 30 5.929 3.908 -3.044 1.00 0.00 C ATOM 415 C HIS A 30 5.826 2.837 -1.963 1.00 0.00 C ATOM 416 O HIS A 30 5.863 1.641 -2.251 1.00 0.00 O ATOM 417 CB HIS A 30 4.575 4.591 -3.235 1.00 0.00 C ATOM 418 CG HIS A 30 4.568 5.598 -4.343 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.944 6.824 -4.245 1.00 0.00 N ATOM 420 CD2 HIS A 30 5.113 5.554 -5.583 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.106 7.489 -5.375 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.811 6.742 -6.202 1.00 0.00 N ATOM 0 H HIS A 30 5.724 2.704 -4.749 1.00 0.00 H new ATOM 0 HA HIS A 30 6.666 4.641 -2.716 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.819 3.832 -3.439 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.290 5.083 -2.305 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.437 7.164 -3.428 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.679 4.737 -6.006 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.725 8.477 -5.586 1.00 0.00 H new ATOM 431 N TYR A 31 5.695 3.282 -0.716 1.00 0.00 N ATOM 432 CA TYR A 31 5.583 2.373 0.419 1.00 0.00 C ATOM 433 C TYR A 31 4.230 2.529 1.105 1.00 0.00 C ATOM 434 O TYR A 31 3.599 3.582 1.017 1.00 0.00 O ATOM 435 CB TYR A 31 6.705 2.643 1.423 1.00 0.00 C ATOM 436 CG TYR A 31 7.978 1.881 1.134 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.456 0.929 2.025 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.701 2.113 -0.029 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.619 0.231 1.767 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.866 1.418 -0.295 1.00 0.00 C ATOM 441 CZ TYR A 31 10.320 0.478 0.606 1.00 0.00 C ATOM 442 OH TYR A 31 11.480 -0.216 0.345 1.00 0.00 O ATOM 0 H TYR A 31 5.664 4.271 -0.466 1.00 0.00 H new ATOM 0 HA TYR A 31 5.670 1.352 0.048 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.925 3.711 1.430 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.356 2.383 2.422 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.909 0.731 2.935 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.347 2.848 -0.737 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.978 -0.505 2.471 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.418 1.610 -1.203 1.00 0.00 H new ATOM 0 HH TYR A 31 11.850 0.076 -0.514 1.00 0.00 H new ATOM 452 N CYS A 32 3.789 1.479 1.791 1.00 0.00 N ATOM 453 CA CYS A 32 2.511 1.512 2.491 1.00 0.00 C ATOM 454 C CYS A 32 2.709 1.796 3.975 1.00 0.00 C ATOM 455 O CYS A 32 3.838 1.861 4.461 1.00 0.00 O ATOM 456 CB CYS A 32 1.759 0.192 2.306 1.00 0.00 C ATOM 457 SG CYS A 32 -0.030 0.399 2.022 1.00 0.00 S ATOM 0 H CYS A 32 4.296 0.598 1.877 1.00 0.00 H new ATOM 0 HA CYS A 32 1.916 2.318 2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.191 -0.347 1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.908 -0.427 3.190 1.00 0.00 H new ATOM 462 N THR A 33 1.603 1.970 4.688 1.00 0.00 N ATOM 463 CA THR A 33 1.650 2.254 6.118 1.00 0.00 C ATOM 464 C THR A 33 0.855 1.219 6.913 1.00 0.00 C ATOM 465 O THR A 33 0.524 1.440 8.077 1.00 0.00 O ATOM 466 CB THR A 33 1.103 3.657 6.398 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.312 3.641 6.465 1.00 0.00 O ATOM 468 CG2 THR A 33 1.500 4.677 5.351 1.00 0.00 C ATOM 0 H THR A 33 0.661 1.919 4.299 1.00 0.00 H new ATOM 0 HA THR A 33 2.692 2.204 6.436 1.00 0.00 H new ATOM 0 HB THR A 33 1.541 3.950 7.352 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.641 4.546 6.646 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.079 5.648 5.611 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.587 4.752 5.309 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.120 4.366 4.378 1.00 0.00 H new ATOM 476 N GLY A 34 0.552 0.088 6.279 1.00 0.00 N ATOM 477 CA GLY A 34 -0.200 -0.961 6.947 1.00 0.00 C ATOM 478 C GLY A 34 -1.478 -0.451 7.588 1.00 0.00 C ATOM 479 O GLY A 34 -1.978 -1.042 8.545 1.00 0.00 O ATOM 0 H GLY A 34 0.814 -0.120 5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.446 -1.741 6.226 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.426 -1.420 7.712 1.00 0.00 H new ATOM 483 N ARG A 35 -2.008 0.649 7.061 1.00 0.00 N ATOM 484 CA ARG A 35 -3.235 1.236 7.590 1.00 0.00 C ATOM 485 C ARG A 35 -4.339 1.226 6.540 1.00 0.00 C ATOM 486 O ARG A 35 -5.490 0.905 6.835 1.00 0.00 O ATOM 487 CB ARG A 35 -2.978 2.667 8.064 1.00 0.00 C ATOM 488 CG ARG A 35 -4.202 3.338 8.666 1.00 0.00 C ATOM 489 CD ARG A 35 -3.828 4.600 9.426 1.00 0.00 C ATOM 490 NE ARG A 35 -4.995 5.433 9.710 1.00 0.00 N ATOM 491 CZ ARG A 35 -4.932 6.610 10.329 1.00 0.00 C ATOM 492 NH1 ARG A 35 -3.763 7.096 10.728 1.00 0.00 N ATOM 493 NH2 ARG A 35 -6.040 7.304 10.548 1.00 0.00 N ATOM 0 H ARG A 35 -1.607 1.151 6.269 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.560 0.633 8.438 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.178 2.657 8.805 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.625 3.262 7.222 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.909 3.585 7.874 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.706 2.643 9.338 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.340 4.329 10.362 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.106 5.173 8.844 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.911 5.093 9.417 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.907 6.567 10.561 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.721 7.998 11.202 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.941 6.936 10.242 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.992 8.206 11.022 1.00 0.00 H new ATOM 507 N SER A 36 -3.978 1.578 5.313 1.00 0.00 N ATOM 508 CA SER A 36 -4.932 1.610 4.211 1.00 0.00 C ATOM 509 C SER A 36 -4.354 0.927 2.977 1.00 0.00 C ATOM 510 O SER A 36 -3.136 0.845 2.816 1.00 0.00 O ATOM 511 CB SER A 36 -5.313 3.054 3.879 1.00 0.00 C ATOM 512 OG SER A 36 -6.606 3.122 3.304 1.00 0.00 O ATOM 0 H SER A 36 -3.028 1.846 5.055 1.00 0.00 H new ATOM 0 HA SER A 36 -5.827 1.070 4.520 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.283 3.659 4.785 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.582 3.477 3.189 1.00 0.00 H new ATOM 0 HG SER A 36 -6.545 2.951 2.341 1.00 0.00 H new ATOM 518 N CYS A 37 -5.232 0.438 2.106 1.00 0.00 N ATOM 519 CA CYS A 37 -4.799 -0.237 0.888 1.00 0.00 C ATOM 520 C CYS A 37 -4.475 0.771 -0.214 1.00 0.00 C ATOM 521 O CYS A 37 -4.086 0.390 -1.318 1.00 0.00 O ATOM 522 CB CYS A 37 -5.875 -1.212 0.407 1.00 0.00 C ATOM 523 SG CYS A 37 -6.087 -2.669 1.484 1.00 0.00 S ATOM 0 H CYS A 37 -6.244 0.496 2.221 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.892 -0.795 1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.825 -0.683 0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.623 -1.549 -0.598 1.00 0.00 H new ATOM 528 N GLU A 38 -4.634 2.056 0.091 1.00 0.00 N ATOM 529 CA GLU A 38 -4.353 3.111 -0.876 1.00 0.00 C ATOM 530 C GLU A 38 -2.904 3.577 -0.767 1.00 0.00 C ATOM 531 O GLU A 38 -2.591 4.492 -0.005 1.00 0.00 O ATOM 532 CB GLU A 38 -5.299 4.293 -0.661 1.00 0.00 C ATOM 533 CG GLU A 38 -6.641 4.133 -1.356 1.00 0.00 C ATOM 534 CD GLU A 38 -7.439 2.962 -0.818 1.00 0.00 C ATOM 535 OE1 GLU A 38 -8.103 2.275 -1.624 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.401 2.730 0.409 1.00 0.00 O ATOM 0 H GLU A 38 -4.956 2.391 0.999 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.511 2.706 -1.875 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.466 4.424 0.408 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.819 5.202 -1.022 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.220 5.049 -1.236 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.479 3.997 -2.425 1.00 0.00 H new ATOM 543 N CYS A 39 -2.023 2.941 -1.535 1.00 0.00 N ATOM 544 CA CYS A 39 -0.603 3.286 -1.532 1.00 0.00 C ATOM 545 C CYS A 39 -0.406 4.800 -1.647 1.00 0.00 C ATOM 546 O CYS A 39 -0.770 5.403 -2.656 1.00 0.00 O ATOM 547 CB CYS A 39 0.113 2.578 -2.686 1.00 0.00 C ATOM 548 SG CYS A 39 1.896 2.311 -2.411 1.00 0.00 S ATOM 0 H CYS A 39 -2.268 2.181 -2.170 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.175 2.955 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.365 1.613 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.019 3.165 -3.595 1.00 0.00 H new ATOM 553 N PRO A 40 0.172 5.437 -0.610 1.00 0.00 N ATOM 554 CA PRO A 40 0.408 6.885 -0.606 1.00 0.00 C ATOM 555 C PRO A 40 1.060 7.375 -1.895 1.00 0.00 C ATOM 556 O PRO A 40 1.469 6.577 -2.738 1.00 0.00 O ATOM 557 CB PRO A 40 1.351 7.082 0.580 1.00 0.00 C ATOM 558 CG PRO A 40 1.024 5.966 1.508 1.00 0.00 C ATOM 559 CD PRO A 40 0.637 4.800 0.639 1.00 0.00 C ATOM 0 HA PRO A 40 -0.521 7.450 -0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.395 7.045 0.267 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.195 8.051 1.054 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.880 5.717 2.135 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.208 6.241 2.177 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.482 4.136 0.460 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.148 4.200 1.099 1.00 0.00 H new ATOM 567 N SER A 41 1.152 8.693 -2.040 1.00 0.00 N ATOM 568 CA SER A 41 1.754 9.291 -3.227 1.00 0.00 C ATOM 569 C SER A 41 3.208 9.674 -2.971 1.00 0.00 C ATOM 570 O SER A 41 3.741 10.582 -3.609 1.00 0.00 O ATOM 571 CB SER A 41 0.958 10.524 -3.659 1.00 0.00 C ATOM 572 OG SER A 41 -0.041 10.182 -4.604 1.00 0.00 O ATOM 0 H SER A 41 0.818 9.367 -1.351 1.00 0.00 H new ATOM 0 HA SER A 41 1.731 8.551 -4.027 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.495 10.985 -2.787 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.633 11.263 -4.090 1.00 0.00 H new ATOM 0 HG SER A 41 -0.536 10.987 -4.862 1.00 0.00 H new ATOM 578 N TYR A 42 3.847 8.977 -2.036 1.00 0.00 N ATOM 579 CA TYR A 42 5.241 9.245 -1.703 1.00 0.00 C ATOM 580 C TYR A 42 6.069 7.964 -1.764 1.00 0.00 C ATOM 581 O TYR A 42 5.579 6.883 -1.440 1.00 0.00 O ATOM 582 CB TYR A 42 5.346 9.871 -0.310 1.00 0.00 C ATOM 583 CG TYR A 42 4.884 8.958 0.805 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.646 7.862 1.192 1.00 0.00 C ATOM 585 CD2 TYR A 42 3.688 9.194 1.471 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.228 7.027 2.211 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.264 8.363 2.491 1.00 0.00 C ATOM 588 CZ TYR A 42 4.037 7.282 2.857 1.00 0.00 C ATOM 589 OH TYR A 42 3.618 6.453 3.872 1.00 0.00 O ATOM 0 H TYR A 42 3.422 8.223 -1.496 1.00 0.00 H new ATOM 0 HA TYR A 42 5.636 9.947 -2.437 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.382 10.157 -0.127 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.754 10.786 -0.287 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.580 7.660 0.688 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.080 10.040 1.187 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.831 6.179 2.500 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.331 8.560 2.999 1.00 0.00 H new ATOM 0 HH TYR A 42 2.902 6.891 4.377 1.00 0.00 H new ATOM 599 N PRO A 43 7.342 8.067 -2.186 1.00 0.00 N ATOM 600 CA PRO A 43 8.234 6.908 -2.290 1.00 0.00 C ATOM 601 C PRO A 43 8.430 6.203 -0.951 1.00 0.00 C ATOM 602 O PRO A 43 7.851 5.144 -0.707 1.00 0.00 O ATOM 603 CB PRO A 43 9.557 7.502 -2.792 1.00 0.00 C ATOM 604 CG PRO A 43 9.466 8.964 -2.510 1.00 0.00 C ATOM 605 CD PRO A 43 8.008 9.314 -2.595 1.00 0.00 C ATOM 0 HA PRO A 43 7.826 6.145 -2.953 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.408 7.055 -2.279 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.693 7.315 -3.857 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.866 9.196 -1.523 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.047 9.537 -3.232 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.753 10.143 -1.934 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.723 9.611 -3.604 1.00 0.00 H new ATOM 613 N GLY A 44 9.246 6.794 -0.088 1.00 0.00 N ATOM 614 CA GLY A 44 9.503 6.208 1.215 1.00 0.00 C ATOM 615 C GLY A 44 9.109 7.129 2.353 1.00 0.00 C ATOM 616 O GLY A 44 7.933 7.227 2.703 1.00 0.00 O ATOM 0 H GLY A 44 9.736 7.671 -0.267 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.953 5.271 1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.562 5.965 1.298 1.00 0.00 H new ATOM 620 N ASN A 45 10.095 7.805 2.933 1.00 0.00 N ATOM 621 CA ASN A 45 9.846 8.723 4.038 1.00 0.00 C ATOM 622 C ASN A 45 9.234 7.988 5.227 1.00 0.00 C ATOM 623 O ASN A 45 9.168 6.759 5.243 1.00 0.00 O ATOM 624 CB ASN A 45 8.920 9.854 3.590 1.00 0.00 C ATOM 625 CG ASN A 45 9.315 11.193 4.182 1.00 0.00 C ATOM 626 OD1 ASN A 45 9.126 11.439 5.373 1.00 0.00 O ATOM 627 ND2 ASN A 45 9.866 12.069 3.349 1.00 0.00 N ATOM 0 H ASN A 45 11.074 7.734 2.656 1.00 0.00 H new ATOM 0 HA ASN A 45 10.801 9.147 4.348 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.934 9.922 2.502 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.896 9.619 3.881 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.151 12.987 3.690 1.00 0.00 H new ATOM 0 HD22 ASN A 45 10.004 11.823 2.369 1.00 0.00 H new ATOM 634 N GLY A 46 8.788 8.750 6.221 1.00 0.00 N ATOM 635 CA GLY A 46 8.188 8.154 7.400 1.00 0.00 C ATOM 636 C GLY A 46 8.542 8.900 8.671 1.00 0.00 C ATOM 637 O GLY A 46 9.493 9.710 8.639 1.00 0.00 O ATOM 638 OXT GLY A 46 7.868 8.675 9.698 1.00 0.00 O ATOM 0 H GLY A 46 8.832 9.769 6.231 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.104 8.136 7.283 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.516 7.118 7.487 1.00 0.00 H new TER 642 GLY A 46