USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 263 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -102:sc= 0.177 (180deg=0) USER MOD Single : A 3 MET CE :methyl 175:sc= -0.243 (180deg=-0.278) USER MOD Single : A 4 THR OG1 : rot -180:sc= 1.14 USER MOD Single : A 7 GLN : amide:sc= -0.646 X(o=-0.65,f=-0.53) USER MOD Single : A 9 MET CE :methyl -172:sc= -0.147 (180deg=-0.585) USER MOD Single : A 11 SER OG : rot -69:sc= 1.24 USER MOD Single : A 14 HIS : no HD1:sc= -0.8 K(o=-0.8,f=-2.3!) USER MOD Single : A 15 THR OG1 : rot 95:sc= 0.537 USER MOD Single : A 16 MET CE :methyl 176:sc= -0.0498 (180deg=-0.0743) USER MOD Single : A 19 TYR OH : rot 86:sc= 0.218 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -166:sc= -0.0127 (180deg=-0.246) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -83:sc= 0.743 USER MOD Single : A 33 THR OG1 : rot -56:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.039 -4.929 13.109 1.00 8.86 N ATOM 2 CA ASP A 1 -3.047 -3.811 14.069 1.00 7.69 C ATOM 3 C ASP A 1 -3.402 -2.551 13.300 1.00 5.62 C ATOM 4 O ASP A 1 -3.091 -2.492 12.107 1.00 6.06 O ATOM 5 CB ASP A 1 -1.680 -3.628 14.753 1.00 9.36 C ATOM 6 CG ASP A 1 -1.539 -4.481 15.981 1.00 11.02 C ATOM 7 OD1 ASP A 1 -1.886 -5.676 15.894 1.00 11.97 O ATOM 8 OD2 ASP A 1 -1.057 -3.956 17.006 1.00 11.71 O ATOM 0 H1 ASP A 1 -3.918 -5.477 13.207 1.00 8.86 H new ATOM 0 H2 ASP A 1 -2.970 -4.555 12.141 1.00 8.86 H new ATOM 0 H3 ASP A 1 -2.224 -5.545 13.301 1.00 8.86 H new ATOM 0 HA ASP A 1 -3.773 -4.020 14.855 1.00 7.69 H new ATOM 0 HB2 ASP A 1 -0.887 -3.876 14.048 1.00 9.36 H new ATOM 0 HB3 ASP A 1 -1.549 -2.580 15.024 1.00 9.36 H new ATOM 15 N PRO A 2 -4.023 -1.543 13.933 1.00 3.75 N ATOM 16 CA PRO A 2 -4.364 -0.318 13.244 1.00 1.82 C ATOM 17 C PRO A 2 -3.085 0.309 12.712 1.00 2.01 C ATOM 18 O PRO A 2 -1.997 0.087 13.249 1.00 3.81 O ATOM 19 CB PRO A 2 -5.046 0.580 14.273 1.00 1.75 C ATOM 20 CG PRO A 2 -4.447 0.094 15.592 1.00 3.48 C ATOM 21 CD PRO A 2 -4.279 -1.410 15.359 1.00 4.11 C ATOM 0 HA PRO A 2 -5.031 -0.480 12.397 1.00 1.82 H new ATOM 0 HB2 PRO A 2 -4.833 1.634 14.095 1.00 1.75 H new ATOM 0 HB3 PRO A 2 -6.130 0.467 14.254 1.00 1.75 H new ATOM 0 HG2 PRO A 2 -3.494 0.578 15.806 1.00 3.48 H new ATOM 0 HG3 PRO A 2 -5.106 0.301 16.435 1.00 3.48 H new ATOM 0 HD2 PRO A 2 -3.454 -1.811 15.947 1.00 4.11 H new ATOM 0 HD3 PRO A 2 -5.175 -1.957 15.652 1.00 4.11 H new ATOM 29 N MET A 3 -3.200 1.082 11.643 1.00 0.77 N ATOM 30 CA MET A 3 -2.061 1.640 10.950 1.00 0.63 C ATOM 31 C MET A 3 -2.601 2.762 10.074 1.00 0.64 C ATOM 32 O MET A 3 -3.816 2.865 9.911 1.00 0.98 O ATOM 33 CB MET A 3 -1.409 0.519 10.128 1.00 0.91 C ATOM 34 CG MET A 3 -2.152 0.295 8.809 1.00 1.18 C ATOM 35 SD MET A 3 -1.501 -0.953 7.688 1.00 1.76 S ATOM 36 CE MET A 3 -1.547 -2.413 8.724 1.00 1.98 C ATOM 0 H MET A 3 -4.098 1.339 11.232 1.00 0.77 H new ATOM 0 HA MET A 3 -1.300 2.042 11.619 1.00 0.63 H new ATOM 0 HB2 MET A 3 -0.369 0.772 9.924 1.00 0.91 H new ATOM 0 HB3 MET A 3 -1.404 -0.404 10.707 1.00 0.91 H new ATOM 0 HG2 MET A 3 -3.183 0.030 9.045 1.00 1.18 H new ATOM 0 HG3 MET A 3 -2.181 1.244 8.274 1.00 1.18 H new ATOM 0 HE1 MET A 3 -1.257 -3.285 8.137 1.00 1.98 H new ATOM 0 HE2 MET A 3 -0.856 -2.290 9.558 1.00 1.98 H new ATOM 0 HE3 MET A 3 -2.557 -2.555 9.108 1.00 1.98 H new ATOM 46 N THR A 4 -1.734 3.567 9.483 1.00 0.55 N ATOM 47 CA THR A 4 -2.118 4.548 8.492 1.00 0.51 C ATOM 48 C THR A 4 -2.070 3.942 7.084 1.00 0.40 C ATOM 49 O THR A 4 -1.427 2.920 6.857 1.00 0.35 O ATOM 50 CB THR A 4 -1.167 5.730 8.656 1.00 0.55 C ATOM 51 OG1 THR A 4 0.173 5.292 8.663 1.00 0.58 O ATOM 52 CG2 THR A 4 -1.427 6.450 9.982 1.00 0.69 C ATOM 0 H THR A 4 -0.734 3.555 9.683 1.00 0.55 H new ATOM 0 HA THR A 4 -3.146 4.882 8.632 1.00 0.51 H new ATOM 0 HB THR A 4 -1.340 6.405 7.818 1.00 0.55 H new ATOM 0 HG1 THR A 4 0.769 6.063 8.768 1.00 0.58 H new ATOM 0 HG21 THR A 4 -0.739 7.290 10.081 1.00 0.69 H new ATOM 0 HG22 THR A 4 -2.453 6.817 10.002 1.00 0.69 H new ATOM 0 HG23 THR A 4 -1.274 5.756 10.809 1.00 0.69 H new ATOM 60 N CYS A 5 -2.716 4.579 6.108 1.00 0.39 N ATOM 61 CA CYS A 5 -2.522 4.212 4.706 1.00 0.32 C ATOM 62 C CYS A 5 -1.028 4.261 4.371 1.00 0.26 C ATOM 63 O CYS A 5 -0.483 3.351 3.749 1.00 0.28 O ATOM 64 CB CYS A 5 -3.307 5.158 3.800 1.00 0.36 C ATOM 65 SG CYS A 5 -2.782 5.070 2.078 1.00 0.40 S ATOM 0 H CYS A 5 -3.372 5.345 6.260 1.00 0.39 H new ATOM 0 HA CYS A 5 -2.891 3.200 4.541 1.00 0.32 H new ATOM 0 HB2 CYS A 5 -4.368 4.918 3.864 1.00 0.36 H new ATOM 0 HB3 CYS A 5 -3.189 6.180 4.160 1.00 0.36 H new ATOM 70 N GLU A 6 -0.366 5.305 4.873 1.00 0.27 N ATOM 71 CA GLU A 6 1.082 5.387 4.959 1.00 0.31 C ATOM 72 C GLU A 6 1.660 4.068 5.457 1.00 0.27 C ATOM 73 O GLU A 6 2.415 3.439 4.730 1.00 0.31 O ATOM 74 CB GLU A 6 1.458 6.572 5.854 1.00 0.47 C ATOM 75 CG GLU A 6 2.890 6.662 6.394 1.00 0.96 C ATOM 76 CD GLU A 6 2.891 7.529 7.635 1.00 2.65 C ATOM 77 OE1 GLU A 6 2.127 7.182 8.566 1.00 4.19 O ATOM 78 OE2 GLU A 6 3.517 8.607 7.610 1.00 3.21 O ATOM 0 H GLU A 6 -0.838 6.132 5.238 1.00 0.27 H new ATOM 0 HA GLU A 6 1.513 5.559 3.973 1.00 0.31 H new ATOM 0 HB2 GLU A 6 1.258 7.486 5.294 1.00 0.47 H new ATOM 0 HB3 GLU A 6 0.782 6.568 6.709 1.00 0.47 H new ATOM 0 HG2 GLU A 6 3.268 5.667 6.629 1.00 0.96 H new ATOM 0 HG3 GLU A 6 3.552 7.084 5.638 1.00 0.96 H new ATOM 85 N GLN A 7 1.334 3.645 6.677 1.00 0.25 N ATOM 86 CA GLN A 7 1.909 2.428 7.220 1.00 0.22 C ATOM 87 C GLN A 7 1.686 1.233 6.301 1.00 0.25 C ATOM 88 O GLN A 7 2.630 0.491 6.076 1.00 0.27 O ATOM 89 CB GLN A 7 1.400 2.115 8.627 1.00 0.27 C ATOM 90 CG GLN A 7 1.952 2.951 9.794 1.00 0.46 C ATOM 91 CD GLN A 7 3.343 3.500 9.506 1.00 1.32 C ATOM 92 OE1 GLN A 7 4.344 2.832 9.748 1.00 3.07 O ATOM 93 NE2 GLN A 7 3.427 4.678 8.910 1.00 0.78 N ATOM 0 H GLN A 7 0.682 4.124 7.298 1.00 0.25 H new ATOM 0 HA GLN A 7 2.981 2.612 7.289 1.00 0.22 H new ATOM 0 HB2 GLN A 7 0.315 2.223 8.622 1.00 0.27 H new ATOM 0 HB3 GLN A 7 1.615 1.067 8.835 1.00 0.27 H new ATOM 0 HG2 GLN A 7 1.273 3.779 9.998 1.00 0.46 H new ATOM 0 HG3 GLN A 7 1.986 2.337 10.694 1.00 0.46 H new ATOM 0 HE21 GLN A 7 2.581 5.215 8.719 1.00 0.78 H new ATOM 0 HE22 GLN A 7 4.338 5.050 8.641 1.00 0.78 H new ATOM 102 N ALA A 8 0.487 1.027 5.757 1.00 0.29 N ATOM 103 CA ALA A 8 0.243 -0.098 4.847 1.00 0.36 C ATOM 104 C ALA A 8 1.341 -0.184 3.772 1.00 0.37 C ATOM 105 O ALA A 8 1.972 -1.218 3.544 1.00 0.44 O ATOM 106 CB ALA A 8 -1.140 0.057 4.205 1.00 0.40 C ATOM 0 H ALA A 8 -0.327 1.618 5.927 1.00 0.29 H new ATOM 0 HA ALA A 8 0.269 -1.027 5.416 1.00 0.36 H new ATOM 0 HB1 ALA A 8 -1.323 -0.778 3.529 1.00 0.40 H new ATOM 0 HB2 ALA A 8 -1.903 0.068 4.983 1.00 0.40 H new ATOM 0 HB3 ALA A 8 -1.179 0.992 3.646 1.00 0.40 H new ATOM 112 N MET A 9 1.602 0.950 3.135 1.00 0.33 N ATOM 113 CA MET A 9 2.591 1.106 2.087 1.00 0.34 C ATOM 114 C MET A 9 4.011 0.991 2.607 1.00 0.29 C ATOM 115 O MET A 9 4.844 0.298 2.026 1.00 0.32 O ATOM 116 CB MET A 9 2.332 2.478 1.498 1.00 0.53 C ATOM 117 CG MET A 9 3.262 2.990 0.402 1.00 1.48 C ATOM 118 SD MET A 9 3.042 4.763 0.098 1.00 1.29 S ATOM 119 CE MET A 9 1.276 4.840 -0.255 1.00 1.09 C ATOM 0 H MET A 9 1.109 1.818 3.346 1.00 0.33 H new ATOM 0 HA MET A 9 2.500 0.314 1.344 1.00 0.34 H new ATOM 0 HB2 MET A 9 1.318 2.481 1.099 1.00 0.53 H new ATOM 0 HB3 MET A 9 2.355 3.199 2.315 1.00 0.53 H new ATOM 0 HG2 MET A 9 4.297 2.796 0.685 1.00 1.48 H new ATOM 0 HG3 MET A 9 3.075 2.438 -0.519 1.00 1.48 H new ATOM 0 HE1 MET A 9 1.017 5.841 -0.600 1.00 1.09 H new ATOM 0 HE2 MET A 9 1.028 4.114 -1.029 1.00 1.09 H new ATOM 0 HE3 MET A 9 0.714 4.612 0.650 1.00 1.09 H new ATOM 129 N ALA A 10 4.286 1.677 3.703 1.00 0.30 N ATOM 130 CA ALA A 10 5.586 1.754 4.327 1.00 0.32 C ATOM 131 C ALA A 10 5.987 0.360 4.807 1.00 0.33 C ATOM 132 O ALA A 10 7.163 -0.005 4.765 1.00 0.38 O ATOM 133 CB ALA A 10 5.486 2.766 5.470 1.00 0.32 C ATOM 0 H ALA A 10 3.577 2.216 4.199 1.00 0.30 H new ATOM 0 HA ALA A 10 6.359 2.088 3.635 1.00 0.32 H new ATOM 0 HB1 ALA A 10 6.453 2.851 5.966 1.00 0.32 H new ATOM 0 HB2 ALA A 10 5.196 3.738 5.071 1.00 0.32 H new ATOM 0 HB3 ALA A 10 4.738 2.431 6.188 1.00 0.32 H new ATOM 139 N SER A 11 4.996 -0.442 5.191 1.00 0.35 N ATOM 140 CA SER A 11 5.201 -1.820 5.591 1.00 0.40 C ATOM 141 C SER A 11 5.342 -2.710 4.360 1.00 0.38 C ATOM 142 O SER A 11 5.831 -3.830 4.485 1.00 0.44 O ATOM 143 CB SER A 11 4.131 -2.313 6.575 1.00 0.49 C ATOM 144 OG SER A 11 2.812 -2.214 6.076 1.00 1.68 O ATOM 0 H SER A 11 4.021 -0.144 5.231 1.00 0.35 H new ATOM 0 HA SER A 11 6.138 -1.878 6.146 1.00 0.40 H new ATOM 0 HB2 SER A 11 4.336 -3.353 6.831 1.00 0.49 H new ATOM 0 HB3 SER A 11 4.205 -1.737 7.498 1.00 0.49 H new ATOM 0 HG SER A 11 2.559 -1.270 6.005 1.00 1.68 H new ATOM 150 N CYS A 12 4.938 -2.240 3.170 1.00 0.39 N ATOM 151 CA CYS A 12 5.029 -3.027 1.942 1.00 0.40 C ATOM 152 C CYS A 12 4.011 -4.177 1.935 1.00 0.34 C ATOM 153 O CYS A 12 4.092 -5.116 1.137 1.00 0.58 O ATOM 154 CB CYS A 12 6.450 -3.533 1.649 1.00 0.61 C ATOM 155 SG CYS A 12 6.589 -3.996 -0.069 1.00 1.74 S ATOM 0 H CYS A 12 4.542 -1.309 3.038 1.00 0.39 H new ATOM 0 HA CYS A 12 4.777 -2.347 1.129 1.00 0.40 H new ATOM 0 HB2 CYS A 12 7.178 -2.757 1.885 1.00 0.61 H new ATOM 0 HB3 CYS A 12 6.679 -4.388 2.285 1.00 0.61 H new ATOM 160 N GLU A 13 3.015 -4.101 2.818 1.00 0.31 N ATOM 161 CA GLU A 13 1.987 -5.112 2.962 1.00 0.35 C ATOM 162 C GLU A 13 0.838 -4.737 2.029 1.00 0.27 C ATOM 163 O GLU A 13 -0.134 -4.119 2.456 1.00 0.31 O ATOM 164 CB GLU A 13 1.557 -5.204 4.435 1.00 0.52 C ATOM 165 CG GLU A 13 2.685 -5.765 5.318 1.00 1.34 C ATOM 166 CD GLU A 13 2.249 -5.966 6.753 1.00 1.84 C ATOM 167 OE1 GLU A 13 1.131 -6.485 6.955 1.00 2.15 O ATOM 168 OE2 GLU A 13 3.042 -5.644 7.663 1.00 3.08 O ATOM 0 H GLU A 13 2.905 -3.317 3.462 1.00 0.31 H new ATOM 0 HA GLU A 13 2.349 -6.102 2.684 1.00 0.35 H new ATOM 0 HB2 GLU A 13 1.270 -4.215 4.794 1.00 0.52 H new ATOM 0 HB3 GLU A 13 0.677 -5.841 4.519 1.00 0.52 H new ATOM 0 HG2 GLU A 13 3.025 -6.716 4.908 1.00 1.34 H new ATOM 0 HG3 GLU A 13 3.536 -5.084 5.292 1.00 1.34 H new ATOM 175 N HIS A 14 0.946 -5.117 0.749 1.00 0.28 N ATOM 176 CA HIS A 14 -0.117 -4.876 -0.230 1.00 0.31 C ATOM 177 C HIS A 14 -1.445 -5.371 0.297 1.00 0.31 C ATOM 178 O HIS A 14 -2.503 -4.828 0.015 1.00 0.39 O ATOM 179 CB HIS A 14 0.180 -5.527 -1.590 1.00 0.34 C ATOM 180 CG HIS A 14 -0.424 -6.889 -1.825 1.00 0.38 C ATOM 181 ND1 HIS A 14 -1.762 -7.200 -1.957 1.00 0.44 N ATOM 182 CD2 HIS A 14 0.264 -8.063 -1.816 1.00 0.50 C ATOM 183 CE1 HIS A 14 -1.864 -8.538 -1.988 1.00 0.59 C ATOM 184 NE2 HIS A 14 -0.648 -9.116 -1.934 1.00 0.62 N ATOM 0 H HIS A 14 1.763 -5.594 0.368 1.00 0.28 H new ATOM 0 HA HIS A 14 -0.165 -3.798 -0.385 1.00 0.31 H new ATOM 0 HB2 HIS A 14 -0.172 -4.857 -2.374 1.00 0.34 H new ATOM 0 HB3 HIS A 14 1.261 -5.608 -1.702 1.00 0.34 H new ATOM 0 HD2 HIS A 14 1.336 -8.164 -1.732 1.00 0.50 H new ATOM 0 HE1 HIS A 14 -2.797 -9.079 -2.048 1.00 0.59 H new ATOM 0 HE2 HIS A 14 -0.437 -10.113 -1.971 1.00 0.62 H new ATOM 192 N THR A 15 -1.375 -6.472 1.016 1.00 0.32 N ATOM 193 CA THR A 15 -2.497 -7.153 1.581 1.00 0.36 C ATOM 194 C THR A 15 -3.303 -6.152 2.420 1.00 0.38 C ATOM 195 O THR A 15 -4.524 -6.066 2.306 1.00 0.60 O ATOM 196 CB THR A 15 -1.869 -8.282 2.403 1.00 0.59 C ATOM 197 OG1 THR A 15 -0.747 -7.731 3.077 1.00 0.95 O ATOM 198 CG2 THR A 15 -1.317 -9.342 1.451 1.00 0.57 C ATOM 0 H THR A 15 -0.488 -6.929 1.226 1.00 0.32 H new ATOM 0 HA THR A 15 -3.201 -7.564 0.858 1.00 0.36 H new ATOM 0 HB THR A 15 -2.605 -8.710 3.083 1.00 0.59 H new ATOM 0 HG1 THR A 15 -1.012 -7.450 3.978 1.00 0.95 H new ATOM 0 HG21 THR A 15 -0.868 -10.150 2.028 1.00 0.57 H new ATOM 0 HG22 THR A 15 -2.127 -9.739 0.840 1.00 0.57 H new ATOM 0 HG23 THR A 15 -0.562 -8.893 0.806 1.00 0.57 H new ATOM 206 N MET A 16 -2.619 -5.340 3.224 1.00 0.28 N ATOM 207 CA MET A 16 -3.189 -4.357 4.103 1.00 0.28 C ATOM 208 C MET A 16 -3.373 -3.008 3.403 1.00 0.26 C ATOM 209 O MET A 16 -3.635 -2.000 4.057 1.00 0.34 O ATOM 210 CB MET A 16 -2.267 -4.287 5.311 1.00 0.36 C ATOM 211 CG MET A 16 -2.627 -5.330 6.374 1.00 0.74 C ATOM 212 SD MET A 16 -2.460 -7.078 5.913 1.00 1.13 S ATOM 213 CE MET A 16 -4.182 -7.502 5.599 1.00 1.71 C ATOM 0 H MET A 16 -1.600 -5.362 3.272 1.00 0.28 H new ATOM 0 HA MET A 16 -4.195 -4.634 4.417 1.00 0.28 H new ATOM 0 HB2 MET A 16 -1.237 -4.439 4.989 1.00 0.36 H new ATOM 0 HB3 MET A 16 -2.320 -3.290 5.749 1.00 0.36 H new ATOM 0 HG2 MET A 16 -2.002 -5.150 7.249 1.00 0.74 H new ATOM 0 HG3 MET A 16 -3.659 -5.158 6.679 1.00 0.74 H new ATOM 0 HE1 MET A 16 -4.244 -8.528 5.235 1.00 1.71 H new ATOM 0 HE2 MET A 16 -4.754 -7.409 6.522 1.00 1.71 H new ATOM 0 HE3 MET A 16 -4.592 -6.826 4.849 1.00 1.71 H new ATOM 223 N CYS A 17 -3.397 -2.970 2.070 1.00 0.24 N ATOM 224 CA CYS A 17 -3.791 -1.777 1.350 1.00 0.29 C ATOM 225 C CYS A 17 -5.222 -1.360 1.681 1.00 0.34 C ATOM 226 O CYS A 17 -5.640 -0.283 1.272 1.00 0.47 O ATOM 227 CB CYS A 17 -3.654 -2.023 -0.149 1.00 0.42 C ATOM 228 SG CYS A 17 -2.111 -1.446 -0.870 1.00 0.68 S ATOM 0 H CYS A 17 -3.146 -3.758 1.473 1.00 0.24 H new ATOM 0 HA CYS A 17 -3.134 -0.964 1.657 1.00 0.29 H new ATOM 0 HB2 CYS A 17 -3.749 -3.092 -0.338 1.00 0.42 H new ATOM 0 HB3 CYS A 17 -4.483 -1.534 -0.660 1.00 0.42 H new ATOM 233 N GLY A 18 -5.986 -2.171 2.420 1.00 0.39 N ATOM 234 CA GLY A 18 -7.338 -1.827 2.826 1.00 0.50 C ATOM 235 C GLY A 18 -7.410 -0.560 3.684 1.00 0.41 C ATOM 236 O GLY A 18 -8.496 -0.006 3.852 1.00 0.58 O ATOM 0 H GLY A 18 -5.677 -3.085 2.750 1.00 0.39 H new ATOM 0 HA2 GLY A 18 -7.953 -1.690 1.937 1.00 0.50 H new ATOM 0 HA3 GLY A 18 -7.765 -2.660 3.384 1.00 0.50 H new ATOM 240 N TYR A 19 -6.297 -0.113 4.273 1.00 0.28 N ATOM 241 CA TYR A 19 -6.251 1.163 4.980 1.00 0.32 C ATOM 242 C TYR A 19 -6.212 2.347 3.991 1.00 0.31 C ATOM 243 O TYR A 19 -6.529 3.477 4.358 1.00 0.44 O ATOM 244 CB TYR A 19 -5.061 1.165 5.953 1.00 0.40 C ATOM 245 CG TYR A 19 -5.240 0.272 7.176 1.00 0.59 C ATOM 246 CD1 TYR A 19 -5.015 -1.115 7.087 1.00 1.17 C ATOM 247 CD2 TYR A 19 -5.705 0.816 8.389 1.00 1.09 C ATOM 248 CE1 TYR A 19 -5.212 -1.945 8.205 1.00 1.28 C ATOM 249 CE2 TYR A 19 -5.905 -0.017 9.507 1.00 1.43 C ATOM 250 CZ TYR A 19 -5.637 -1.394 9.423 1.00 1.19 C ATOM 251 OH TYR A 19 -5.766 -2.183 10.529 1.00 1.57 O ATOM 0 H TYR A 19 -5.413 -0.622 4.272 1.00 0.28 H new ATOM 0 HA TYR A 19 -7.163 1.289 5.564 1.00 0.32 H new ATOM 0 HB2 TYR A 19 -4.168 0.847 5.415 1.00 0.40 H new ATOM 0 HB3 TYR A 19 -4.884 2.187 6.288 1.00 0.40 H new ATOM 0 HD1 TYR A 19 -4.688 -1.545 6.152 1.00 1.17 H new ATOM 0 HD2 TYR A 19 -5.909 1.874 8.462 1.00 1.09 H new ATOM 0 HE1 TYR A 19 -5.036 -3.008 8.126 1.00 1.28 H new ATOM 0 HE2 TYR A 19 -6.266 0.405 10.433 1.00 1.43 H new ATOM 0 HH TYR A 19 -4.902 -2.249 10.987 1.00 1.57 H new ATOM 261 N CYS A 20 -5.817 2.113 2.739 1.00 0.41 N ATOM 262 CA CYS A 20 -5.847 3.076 1.639 1.00 0.35 C ATOM 263 C CYS A 20 -7.112 2.793 0.819 1.00 0.41 C ATOM 264 O CYS A 20 -7.733 1.739 0.965 1.00 0.62 O ATOM 265 CB CYS A 20 -4.599 2.906 0.770 1.00 0.27 C ATOM 266 SG CYS A 20 -2.994 3.057 1.581 1.00 0.40 S ATOM 0 H CYS A 20 -5.451 1.205 2.452 1.00 0.41 H new ATOM 0 HA CYS A 20 -5.859 4.099 2.015 1.00 0.35 H new ATOM 0 HB2 CYS A 20 -4.647 1.924 0.300 1.00 0.27 H new ATOM 0 HB3 CYS A 20 -4.643 3.645 -0.030 1.00 0.27 H new ATOM 271 N GLN A 21 -7.522 3.712 -0.060 1.00 0.39 N ATOM 272 CA GLN A 21 -8.707 3.535 -0.901 1.00 0.48 C ATOM 273 C GLN A 21 -8.528 4.243 -2.245 1.00 0.57 C ATOM 274 O GLN A 21 -7.752 5.195 -2.334 1.00 0.53 O ATOM 275 CB GLN A 21 -9.983 3.981 -0.173 1.00 0.68 C ATOM 276 CG GLN A 21 -9.793 5.236 0.686 1.00 1.14 C ATOM 277 CD GLN A 21 -11.088 6.031 0.754 1.00 2.28 C ATOM 278 OE1 GLN A 21 -11.950 5.770 1.589 1.00 2.79 O ATOM 279 NE2 GLN A 21 -11.257 6.992 -0.141 1.00 3.82 N ATOM 0 H GLN A 21 -7.041 4.599 -0.208 1.00 0.39 H new ATOM 0 HA GLN A 21 -8.823 2.471 -1.108 1.00 0.48 H new ATOM 0 HB2 GLN A 21 -10.764 4.170 -0.909 1.00 0.68 H new ATOM 0 HB3 GLN A 21 -10.333 3.166 0.461 1.00 0.68 H new ATOM 0 HG2 GLN A 21 -9.479 4.953 1.691 1.00 1.14 H new ATOM 0 HG3 GLN A 21 -9.000 5.855 0.267 1.00 1.14 H new ATOM 0 HE21 GLN A 21 -10.525 7.188 -0.823 1.00 3.82 H new ATOM 0 HE22 GLN A 21 -12.120 7.536 -0.148 1.00 3.82 H new ATOM 288 N GLY A 22 -9.213 3.761 -3.281 1.00 0.84 N ATOM 289 CA GLY A 22 -9.214 4.285 -4.641 1.00 1.05 C ATOM 290 C GLY A 22 -7.816 4.587 -5.168 1.00 0.77 C ATOM 291 O GLY A 22 -7.008 3.664 -5.292 1.00 0.90 O ATOM 0 H GLY A 22 -9.818 2.945 -3.185 1.00 0.84 H new ATOM 0 HA2 GLY A 22 -9.696 3.564 -5.301 1.00 1.05 H new ATOM 0 HA3 GLY A 22 -9.812 5.196 -4.672 1.00 1.05 H new ATOM 295 N PRO A 23 -7.493 5.859 -5.444 1.00 0.49 N ATOM 296 CA PRO A 23 -6.212 6.226 -6.012 1.00 0.45 C ATOM 297 C PRO A 23 -5.104 5.772 -5.075 1.00 0.40 C ATOM 298 O PRO A 23 -4.077 5.245 -5.506 1.00 0.57 O ATOM 299 CB PRO A 23 -6.261 7.747 -6.170 1.00 0.48 C ATOM 300 CG PRO A 23 -7.241 8.198 -5.093 1.00 0.57 C ATOM 301 CD PRO A 23 -8.244 7.043 -5.059 1.00 0.49 C ATOM 0 HA PRO A 23 -6.012 5.756 -6.975 1.00 0.45 H new ATOM 0 HB2 PRO A 23 -5.278 8.195 -6.028 1.00 0.48 H new ATOM 0 HB3 PRO A 23 -6.601 8.034 -7.165 1.00 0.48 H new ATOM 0 HG2 PRO A 23 -6.750 8.339 -4.130 1.00 0.57 H new ATOM 0 HG3 PRO A 23 -7.719 9.144 -5.348 1.00 0.57 H new ATOM 0 HD2 PRO A 23 -8.675 6.927 -4.064 1.00 0.49 H new ATOM 0 HD3 PRO A 23 -9.071 7.222 -5.746 1.00 0.49 H new ATOM 309 N LEU A 24 -5.331 5.958 -3.778 1.00 0.23 N ATOM 310 CA LEU A 24 -4.372 5.613 -2.772 1.00 0.19 C ATOM 311 C LEU A 24 -4.261 4.102 -2.671 1.00 0.18 C ATOM 312 O LEU A 24 -3.145 3.616 -2.587 1.00 0.30 O ATOM 313 CB LEU A 24 -4.770 6.211 -1.433 1.00 0.24 C ATOM 314 CG LEU A 24 -4.317 7.662 -1.308 1.00 0.39 C ATOM 315 CD1 LEU A 24 -4.751 8.082 0.076 1.00 0.59 C ATOM 316 CD2 LEU A 24 -2.810 7.877 -1.335 1.00 0.48 C ATOM 0 H LEU A 24 -6.195 6.355 -3.409 1.00 0.23 H new ATOM 0 HA LEU A 24 -3.400 6.021 -3.050 1.00 0.19 H new ATOM 0 HB2 LEU A 24 -5.852 6.156 -1.317 1.00 0.24 H new ATOM 0 HB3 LEU A 24 -4.333 5.622 -0.627 1.00 0.24 H new ATOM 0 HG LEU A 24 -4.736 8.211 -2.151 1.00 0.39 H new ATOM 0 HD11 LEU A 24 -4.462 9.119 0.249 1.00 0.59 H new ATOM 0 HD12 LEU A 24 -5.833 7.988 0.162 1.00 0.59 H new ATOM 0 HD13 LEU A 24 -4.271 7.443 0.817 1.00 0.59 H new ATOM 0 HD21 LEU A 24 -2.592 8.941 -1.240 1.00 0.48 H new ATOM 0 HD22 LEU A 24 -2.351 7.337 -0.507 1.00 0.48 H new ATOM 0 HD23 LEU A 24 -2.407 7.507 -2.278 1.00 0.48 H new ATOM 328 N TYR A 25 -5.365 3.355 -2.684 1.00 0.19 N ATOM 329 CA TYR A 25 -5.287 1.895 -2.731 1.00 0.19 C ATOM 330 C TYR A 25 -4.379 1.488 -3.879 1.00 0.19 C ATOM 331 O TYR A 25 -3.435 0.731 -3.719 1.00 0.18 O ATOM 332 CB TYR A 25 -6.680 1.278 -2.889 1.00 0.22 C ATOM 333 CG TYR A 25 -6.688 -0.219 -3.109 1.00 0.33 C ATOM 334 CD1 TYR A 25 -6.698 -1.098 -2.012 1.00 1.40 C ATOM 335 CD2 TYR A 25 -6.639 -0.737 -4.415 1.00 2.10 C ATOM 336 CE1 TYR A 25 -6.551 -2.480 -2.218 1.00 1.19 C ATOM 337 CE2 TYR A 25 -6.464 -2.112 -4.617 1.00 2.39 C ATOM 338 CZ TYR A 25 -6.371 -2.975 -3.517 1.00 0.93 C ATOM 339 OH TYR A 25 -6.072 -4.293 -3.696 1.00 1.31 O ATOM 0 H TYR A 25 -6.313 3.731 -2.663 1.00 0.19 H new ATOM 0 HA TYR A 25 -4.873 1.524 -1.794 1.00 0.19 H new ATOM 0 HB2 TYR A 25 -7.265 1.504 -1.998 1.00 0.22 H new ATOM 0 HB3 TYR A 25 -7.182 1.758 -3.730 1.00 0.22 H new ATOM 0 HD1 TYR A 25 -6.819 -0.711 -1.011 1.00 1.40 H new ATOM 0 HD2 TYR A 25 -6.736 -0.075 -5.263 1.00 2.10 H new ATOM 0 HE1 TYR A 25 -6.577 -3.159 -1.378 1.00 1.19 H new ATOM 0 HE2 TYR A 25 -6.401 -2.507 -5.620 1.00 2.39 H new ATOM 0 HH TYR A 25 -5.979 -4.480 -4.653 1.00 1.31 H new ATOM 349 N MET A 26 -4.630 2.036 -5.053 1.00 0.28 N ATOM 350 CA MET A 26 -3.839 1.714 -6.210 1.00 0.32 C ATOM 351 C MET A 26 -2.382 2.122 -6.009 1.00 0.27 C ATOM 352 O MET A 26 -1.493 1.448 -6.530 1.00 0.26 O ATOM 353 CB MET A 26 -4.506 2.357 -7.423 1.00 0.50 C ATOM 354 CG MET A 26 -5.686 1.473 -7.849 1.00 0.76 C ATOM 355 SD MET A 26 -5.237 -0.120 -8.575 1.00 1.86 S ATOM 356 CE MET A 26 -4.404 0.392 -10.087 1.00 2.63 C ATOM 0 H MET A 26 -5.379 2.707 -5.224 1.00 0.28 H new ATOM 0 HA MET A 26 -3.801 0.638 -6.377 1.00 0.32 H new ATOM 0 HB2 MET A 26 -4.853 3.361 -7.178 1.00 0.50 H new ATOM 0 HB3 MET A 26 -3.792 2.457 -8.240 1.00 0.50 H new ATOM 0 HG2 MET A 26 -6.316 1.292 -6.978 1.00 0.76 H new ATOM 0 HG3 MET A 26 -6.290 2.025 -8.570 1.00 0.76 H new ATOM 0 HE1 MET A 26 -4.295 -0.466 -10.751 1.00 2.63 H new ATOM 0 HE2 MET A 26 -4.993 1.162 -10.584 1.00 2.63 H new ATOM 0 HE3 MET A 26 -3.419 0.790 -9.843 1.00 2.63 H new ATOM 366 N THR A 27 -2.135 3.190 -5.252 1.00 0.33 N ATOM 367 CA THR A 27 -0.792 3.681 -5.036 1.00 0.36 C ATOM 368 C THR A 27 -0.042 2.789 -4.056 1.00 0.35 C ATOM 369 O THR A 27 1.034 2.288 -4.375 1.00 0.35 O ATOM 370 CB THR A 27 -0.827 5.163 -4.665 1.00 0.39 C ATOM 371 OG1 THR A 27 -0.922 5.909 -5.863 1.00 0.48 O ATOM 372 CG2 THR A 27 0.472 5.636 -4.015 1.00 0.41 C ATOM 0 H THR A 27 -2.860 3.729 -4.778 1.00 0.33 H new ATOM 0 HA THR A 27 -0.217 3.625 -5.960 1.00 0.36 H new ATOM 0 HB THR A 27 -1.661 5.300 -3.977 1.00 0.39 H new ATOM 0 HG1 THR A 27 -0.948 6.866 -5.652 1.00 0.48 H new ATOM 0 HG21 THR A 27 0.392 6.696 -3.772 1.00 0.41 H new ATOM 0 HG22 THR A 27 0.651 5.067 -3.103 1.00 0.41 H new ATOM 0 HG23 THR A 27 1.301 5.484 -4.706 1.00 0.41 H new ATOM 380 N CYS A 28 -0.611 2.555 -2.873 1.00 0.35 N ATOM 381 CA CYS A 28 -0.051 1.585 -1.956 1.00 0.33 C ATOM 382 C CYS A 28 0.124 0.266 -2.679 1.00 0.24 C ATOM 383 O CYS A 28 1.155 -0.357 -2.480 1.00 0.22 O ATOM 384 CB CYS A 28 -0.880 1.448 -0.680 1.00 0.37 C ATOM 385 SG CYS A 28 -2.452 0.604 -0.846 1.00 1.00 S ATOM 0 H CYS A 28 -1.452 3.024 -2.537 1.00 0.35 H new ATOM 0 HA CYS A 28 0.927 1.934 -1.625 1.00 0.33 H new ATOM 0 HB2 CYS A 28 -0.283 0.917 0.062 1.00 0.37 H new ATOM 0 HB3 CYS A 28 -1.067 2.446 -0.284 1.00 0.37 H new ATOM 390 N ILE A 29 -0.792 -0.145 -3.564 1.00 0.23 N ATOM 391 CA ILE A 29 -0.611 -1.387 -4.273 1.00 0.20 C ATOM 392 C ILE A 29 0.645 -1.288 -5.109 1.00 0.20 C ATOM 393 O ILE A 29 1.558 -2.077 -4.915 1.00 0.21 O ATOM 394 CB ILE A 29 -1.824 -1.805 -5.119 1.00 0.23 C ATOM 395 CG1 ILE A 29 -2.996 -2.331 -4.278 1.00 0.23 C ATOM 396 CG2 ILE A 29 -1.399 -2.911 -6.091 1.00 0.24 C ATOM 397 CD1 ILE A 29 -2.692 -3.633 -3.540 1.00 0.22 C ATOM 0 H ILE A 29 -1.646 0.363 -3.794 1.00 0.23 H new ATOM 0 HA ILE A 29 -0.509 -2.180 -3.532 1.00 0.20 H new ATOM 0 HB ILE A 29 -2.166 -0.912 -5.642 1.00 0.23 H new ATOM 0 HG12 ILE A 29 -3.279 -1.570 -3.551 1.00 0.23 H new ATOM 0 HG13 ILE A 29 -3.857 -2.486 -4.929 1.00 0.23 H new ATOM 0 HG21 ILE A 29 -2.255 -3.213 -6.695 1.00 0.24 H new ATOM 0 HG22 ILE A 29 -0.608 -2.539 -6.742 1.00 0.24 H new ATOM 0 HG23 ILE A 29 -1.031 -3.769 -5.528 1.00 0.24 H new ATOM 0 HD11 ILE A 29 -3.568 -3.940 -2.969 1.00 0.22 H new ATOM 0 HD12 ILE A 29 -2.439 -4.410 -4.262 1.00 0.22 H new ATOM 0 HD13 ILE A 29 -1.852 -3.480 -2.862 1.00 0.22 H new ATOM 409 N GLY A 30 0.671 -0.344 -6.045 1.00 0.21 N ATOM 410 CA GLY A 30 1.795 -0.099 -6.932 1.00 0.25 C ATOM 411 C GLY A 30 3.108 -0.258 -6.179 1.00 0.31 C ATOM 412 O GLY A 30 3.941 -1.068 -6.571 1.00 0.72 O ATOM 0 H GLY A 30 -0.113 0.287 -6.209 1.00 0.21 H new ATOM 0 HA2 GLY A 30 1.763 -0.794 -7.771 1.00 0.25 H new ATOM 0 HA3 GLY A 30 1.726 0.906 -7.348 1.00 0.25 H new ATOM 416 N ILE A 31 3.229 0.444 -5.054 1.00 0.23 N ATOM 417 CA ILE A 31 4.440 0.441 -4.250 1.00 0.28 C ATOM 418 C ILE A 31 4.657 -0.949 -3.638 1.00 0.28 C ATOM 419 O ILE A 31 5.699 -1.563 -3.824 1.00 0.37 O ATOM 420 CB ILE A 31 4.328 1.542 -3.181 1.00 0.33 C ATOM 421 CG1 ILE A 31 4.751 2.868 -3.834 1.00 0.38 C ATOM 422 CG2 ILE A 31 5.257 1.246 -1.991 1.00 0.39 C ATOM 423 CD1 ILE A 31 4.299 4.076 -3.015 1.00 0.46 C ATOM 0 H ILE A 31 2.485 1.031 -4.677 1.00 0.23 H new ATOM 0 HA ILE A 31 5.312 0.656 -4.867 1.00 0.28 H new ATOM 0 HB ILE A 31 3.305 1.591 -2.809 1.00 0.33 H new ATOM 0 HG12 ILE A 31 5.835 2.889 -3.944 1.00 0.38 H new ATOM 0 HG13 ILE A 31 4.328 2.930 -4.837 1.00 0.38 H new ATOM 0 HG21 ILE A 31 5.161 2.038 -1.248 1.00 0.39 H new ATOM 0 HG22 ILE A 31 4.981 0.292 -1.542 1.00 0.39 H new ATOM 0 HG23 ILE A 31 6.289 1.198 -2.338 1.00 0.39 H new ATOM 0 HD11 ILE A 31 4.618 4.992 -3.512 1.00 0.46 H new ATOM 0 HD12 ILE A 31 3.213 4.070 -2.927 1.00 0.46 H new ATOM 0 HD13 ILE A 31 4.743 4.028 -2.021 1.00 0.46 H new ATOM 435 N THR A 32 3.706 -1.442 -2.850 1.00 0.24 N ATOM 436 CA THR A 32 3.889 -2.674 -2.092 1.00 0.26 C ATOM 437 C THR A 32 4.196 -3.862 -3.007 1.00 0.33 C ATOM 438 O THR A 32 5.081 -4.678 -2.748 1.00 0.53 O ATOM 439 CB THR A 32 2.664 -2.950 -1.221 1.00 0.25 C ATOM 440 OG1 THR A 32 1.511 -2.990 -2.028 1.00 0.29 O ATOM 441 CG2 THR A 32 2.490 -1.894 -0.123 1.00 0.29 C ATOM 0 H THR A 32 2.795 -1.003 -2.720 1.00 0.24 H new ATOM 0 HA THR A 32 4.753 -2.541 -1.441 1.00 0.26 H new ATOM 0 HB THR A 32 2.814 -3.913 -0.732 1.00 0.25 H new ATOM 0 HG1 THR A 32 1.190 -2.078 -2.185 1.00 0.29 H new ATOM 0 HG21 THR A 32 1.607 -2.130 0.472 1.00 0.29 H new ATOM 0 HG22 THR A 32 3.370 -1.889 0.520 1.00 0.29 H new ATOM 0 HG23 THR A 32 2.368 -0.911 -0.579 1.00 0.29 H new ATOM 449 N THR A 33 3.431 -3.960 -4.088 1.00 0.23 N ATOM 450 CA THR A 33 3.557 -4.997 -5.085 1.00 0.30 C ATOM 451 C THR A 33 4.684 -4.654 -6.074 1.00 0.43 C ATOM 452 O THR A 33 4.897 -5.397 -7.038 1.00 0.60 O ATOM 453 CB THR A 33 2.185 -5.246 -5.741 1.00 0.26 C ATOM 454 OG1 THR A 33 1.807 -4.183 -6.594 1.00 0.29 O ATOM 455 CG2 THR A 33 1.090 -5.458 -4.701 1.00 0.24 C ATOM 0 H THR A 33 2.685 -3.295 -4.294 1.00 0.23 H new ATOM 0 HA THR A 33 3.853 -5.941 -4.627 1.00 0.30 H new ATOM 0 HB THR A 33 2.296 -6.154 -6.333 1.00 0.26 H new ATOM 0 HG1 THR A 33 1.815 -3.342 -6.091 1.00 0.29 H new ATOM 0 HG21 THR A 33 0.139 -5.630 -5.204 1.00 0.24 H new ATOM 0 HG22 THR A 33 1.336 -6.323 -4.085 1.00 0.24 H new ATOM 0 HG23 THR A 33 1.011 -4.573 -4.070 1.00 0.24 H new ATOM 463 N ASP A 34 5.428 -3.562 -5.866 1.00 0.38 N ATOM 464 CA ASP A 34 6.621 -3.272 -6.655 1.00 0.44 C ATOM 465 C ASP A 34 7.665 -4.320 -6.283 1.00 0.42 C ATOM 466 O ASP A 34 7.900 -4.527 -5.091 1.00 0.45 O ATOM 467 CB ASP A 34 7.174 -1.874 -6.336 1.00 0.59 C ATOM 468 CG ASP A 34 8.233 -1.421 -7.312 1.00 0.90 C ATOM 469 OD1 ASP A 34 9.139 -2.208 -7.645 1.00 2.05 O ATOM 470 OD2 ASP A 34 8.146 -0.253 -7.749 1.00 1.83 O ATOM 0 H ASP A 34 5.220 -2.863 -5.153 1.00 0.38 H new ATOM 0 HA ASP A 34 6.378 -3.298 -7.717 1.00 0.44 H new ATOM 0 HB2 ASP A 34 6.354 -1.156 -6.339 1.00 0.59 H new ATOM 0 HB3 ASP A 34 7.592 -1.876 -5.330 1.00 0.59 H new ATOM 475 N PRO A 35 8.283 -5.021 -7.236 1.00 0.62 N ATOM 476 CA PRO A 35 9.354 -5.949 -6.910 1.00 0.82 C ATOM 477 C PRO A 35 10.445 -5.257 -6.085 1.00 0.81 C ATOM 478 O PRO A 35 11.024 -5.866 -5.190 1.00 1.08 O ATOM 479 CB PRO A 35 9.863 -6.472 -8.253 1.00 0.99 C ATOM 480 CG PRO A 35 9.438 -5.391 -9.249 1.00 0.89 C ATOM 481 CD PRO A 35 8.131 -4.863 -8.669 1.00 0.74 C ATOM 0 HA PRO A 35 9.013 -6.775 -6.286 1.00 0.82 H new ATOM 0 HB2 PRO A 35 10.945 -6.607 -8.246 1.00 0.99 H new ATOM 0 HB3 PRO A 35 9.423 -7.438 -8.499 1.00 0.99 H new ATOM 0 HG2 PRO A 35 10.188 -4.604 -9.330 1.00 0.89 H new ATOM 0 HG3 PRO A 35 9.296 -5.801 -10.249 1.00 0.89 H new ATOM 0 HD2 PRO A 35 7.969 -3.819 -8.939 1.00 0.74 H new ATOM 0 HD3 PRO A 35 7.275 -5.425 -9.042 1.00 0.74 H new ATOM 489 N GLU A 36 10.703 -3.978 -6.354 1.00 0.71 N ATOM 490 CA GLU A 36 11.729 -3.174 -5.733 1.00 0.86 C ATOM 491 C GLU A 36 11.267 -2.477 -4.442 1.00 0.77 C ATOM 492 O GLU A 36 11.922 -1.542 -3.994 1.00 1.03 O ATOM 493 CB GLU A 36 12.155 -2.137 -6.777 1.00 1.19 C ATOM 494 CG GLU A 36 13.570 -1.657 -6.496 1.00 1.91 C ATOM 495 CD GLU A 36 14.044 -0.715 -7.567 1.00 2.29 C ATOM 496 OE1 GLU A 36 13.470 0.389 -7.663 1.00 2.49 O ATOM 497 OE2 GLU A 36 14.952 -1.108 -8.328 1.00 3.20 O ATOM 0 H GLU A 36 10.168 -3.457 -7.049 1.00 0.71 H new ATOM 0 HA GLU A 36 12.553 -3.819 -5.427 1.00 0.86 H new ATOM 0 HB2 GLU A 36 12.103 -2.573 -7.775 1.00 1.19 H new ATOM 0 HB3 GLU A 36 11.467 -1.292 -6.762 1.00 1.19 H new ATOM 0 HG2 GLU A 36 13.602 -1.158 -5.528 1.00 1.91 H new ATOM 0 HG3 GLU A 36 14.243 -2.513 -6.436 1.00 1.91 H new ATOM 504 N CYS A 37 10.138 -2.874 -3.865 1.00 0.66 N ATOM 505 CA CYS A 37 9.461 -2.177 -2.758 1.00 0.89 C ATOM 506 C CYS A 37 10.375 -1.839 -1.573 1.00 1.28 C ATOM 507 O CYS A 37 10.452 -2.588 -0.598 1.00 1.57 O ATOM 508 CB CYS A 37 8.318 -3.029 -2.222 1.00 0.78 C ATOM 509 SG CYS A 37 7.378 -2.263 -0.909 1.00 1.45 S ATOM 0 H CYS A 37 9.646 -3.718 -4.159 1.00 0.66 H new ATOM 0 HA CYS A 37 9.109 -1.239 -3.188 1.00 0.89 H new ATOM 0 HB2 CYS A 37 7.643 -3.268 -3.044 1.00 0.78 H new ATOM 0 HB3 CYS A 37 8.724 -3.973 -1.858 1.00 0.78 H new ATOM 514 N GLY A 38 11.075 -0.711 -1.619 1.00 1.71 N ATOM 515 CA GLY A 38 12.134 -0.421 -0.671 1.00 2.17 C ATOM 516 C GLY A 38 13.137 -1.575 -0.626 1.00 1.90 C ATOM 517 O GLY A 38 13.449 -2.088 0.450 1.00 2.25 O ATOM 0 H GLY A 38 10.922 0.022 -2.312 1.00 1.71 H new ATOM 0 HA2 GLY A 38 12.642 0.501 -0.954 1.00 2.17 H new ATOM 0 HA3 GLY A 38 11.710 -0.260 0.320 1.00 2.17 H new ATOM 521 N LEU A 39 13.624 -2.005 -1.789 1.00 1.49 N ATOM 522 CA LEU A 39 14.624 -3.061 -1.898 1.00 1.45 C ATOM 523 C LEU A 39 15.928 -2.588 -1.245 1.00 1.91 C ATOM 524 O LEU A 39 16.254 -1.407 -1.383 1.00 2.28 O ATOM 525 CB LEU A 39 14.841 -3.370 -3.389 1.00 1.51 C ATOM 526 CG LEU A 39 15.381 -4.772 -3.711 1.00 1.79 C ATOM 527 CD1 LEU A 39 14.366 -5.872 -3.370 1.00 2.44 C ATOM 528 CD2 LEU A 39 15.675 -4.879 -5.211 1.00 2.95 C ATOM 0 H LEU A 39 13.331 -1.625 -2.689 1.00 1.49 H new ATOM 0 HA LEU A 39 14.291 -3.965 -1.388 1.00 1.45 H new ATOM 0 HB2 LEU A 39 13.892 -3.239 -3.909 1.00 1.51 H new ATOM 0 HB3 LEU A 39 15.533 -2.633 -3.796 1.00 1.51 H new ATOM 0 HG LEU A 39 16.281 -4.910 -3.111 1.00 1.79 H new ATOM 0 HD11 LEU A 39 14.790 -6.846 -3.614 1.00 2.44 H new ATOM 0 HD12 LEU A 39 14.132 -5.834 -2.306 1.00 2.44 H new ATOM 0 HD13 LEU A 39 13.455 -5.718 -3.948 1.00 2.44 H new ATOM 0 HD21 LEU A 39 16.058 -5.874 -5.437 1.00 2.95 H new ATOM 0 HD22 LEU A 39 14.758 -4.706 -5.775 1.00 2.95 H new ATOM 0 HD23 LEU A 39 16.418 -4.132 -5.490 1.00 2.95 H new ATOM 540 N PRO A 40 16.662 -3.450 -0.528 1.00 2.19 N ATOM 541 CA PRO A 40 17.973 -3.097 -0.014 1.00 2.78 C ATOM 542 C PRO A 40 18.972 -2.932 -1.164 1.00 3.15 C ATOM 543 O PRO A 40 18.602 -2.995 -2.336 1.00 3.71 O ATOM 544 CB PRO A 40 18.355 -4.235 0.938 1.00 3.08 C ATOM 545 CG PRO A 40 17.606 -5.437 0.364 1.00 2.82 C ATOM 546 CD PRO A 40 16.316 -4.815 -0.165 1.00 2.33 C ATOM 547 OXT PRO A 40 20.156 -2.761 -0.907 1.00 3.84 O ATOM 0 HA PRO A 40 17.975 -2.142 0.511 1.00 2.78 H new ATOM 0 HB2 PRO A 40 19.432 -4.402 0.954 1.00 3.08 H new ATOM 0 HB3 PRO A 40 18.050 -4.022 1.963 1.00 3.08 H new ATOM 0 HG2 PRO A 40 18.173 -5.926 -0.428 1.00 2.82 H new ATOM 0 HG3 PRO A 40 17.408 -6.191 1.126 1.00 2.82 H new ATOM 0 HD2 PRO A 40 15.939 -5.366 -1.026 1.00 2.33 H new ATOM 0 HD3 PRO A 40 15.532 -4.833 0.593 1.00 2.33 H new TER 555 PRO A 40