USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=10 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 Set 1.1: A 4 THR OG1 : rot -110:sc= -0.138! USER MOD Set 1.2: A 7 GLN : amide:sc= -1.55! K(o=-1.7!,f=-2.3) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -166:sc= -0.373 (180deg=-0.559) USER MOD Single : A 11 SER OG : rot 68:sc= 1.27 USER MOD Single : A 14 HIS : no HD1:sc= -0.528 K(o=-0.53,f=-1.6!) USER MOD Single : A 15 THR OG1 : rot 91:sc= 0.627 USER MOD Single : A 16 MET CE :methyl -128:sc= -0.112 (180deg=-0.539) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.326 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 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -80:sc= 0.909 USER MOD Single : A 33 THR OG1 : rot -64:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.482 2.130 13.035 1.00 4.86 N ATOM 2 CA ASP A 1 -7.611 1.927 11.870 1.00 4.15 C ATOM 3 C ASP A 1 -6.225 1.474 12.330 1.00 2.93 C ATOM 4 O ASP A 1 -5.399 2.296 12.730 1.00 3.37 O ATOM 5 CB ASP A 1 -7.611 3.111 10.891 1.00 5.33 C ATOM 6 CG ASP A 1 -6.667 4.246 11.233 1.00 6.74 C ATOM 7 OD1 ASP A 1 -6.833 4.868 12.304 1.00 7.57 O ATOM 8 OD2 ASP A 1 -5.826 4.573 10.377 1.00 7.63 O ATOM 0 H1 ASP A 1 -9.423 2.438 12.716 1.00 4.86 H new ATOM 0 H2 ASP A 1 -8.570 1.238 13.562 1.00 4.86 H new ATOM 0 H3 ASP A 1 -8.071 2.858 13.653 1.00 4.86 H new ATOM 0 HA ASP A 1 -8.025 1.119 11.267 1.00 4.15 H new ATOM 0 HB2 ASP A 1 -7.357 2.738 9.899 1.00 5.33 H new ATOM 0 HB3 ASP A 1 -8.624 3.510 10.832 1.00 5.33 H new ATOM 15 N PRO A 2 -5.976 0.156 12.390 1.00 1.97 N ATOM 16 CA PRO A 2 -4.720 -0.359 12.891 1.00 1.62 C ATOM 17 C PRO A 2 -3.607 -0.154 11.863 1.00 1.71 C ATOM 18 O PRO A 2 -3.259 -1.080 11.135 1.00 2.93 O ATOM 19 CB PRO A 2 -4.987 -1.819 13.259 1.00 2.13 C ATOM 20 CG PRO A 2 -6.186 -2.223 12.413 1.00 2.47 C ATOM 21 CD PRO A 2 -6.951 -0.917 12.244 1.00 2.29 C ATOM 0 HA PRO A 2 -4.362 0.169 13.775 1.00 1.62 H new ATOM 0 HB2 PRO A 2 -4.122 -2.446 13.043 1.00 2.13 H new ATOM 0 HB3 PRO A 2 -5.200 -1.926 14.323 1.00 2.13 H new ATOM 0 HG2 PRO A 2 -5.879 -2.637 11.452 1.00 2.47 H new ATOM 0 HG3 PRO A 2 -6.791 -2.982 12.909 1.00 2.47 H new ATOM 0 HD2 PRO A 2 -7.433 -0.873 11.267 1.00 2.29 H new ATOM 0 HD3 PRO A 2 -7.739 -0.829 12.992 1.00 2.29 H new ATOM 29 N MET A 3 -3.038 1.051 11.872 1.00 0.85 N ATOM 30 CA MET A 3 -2.030 1.623 10.987 1.00 0.65 C ATOM 31 C MET A 3 -2.710 2.502 9.932 1.00 0.51 C ATOM 32 O MET A 3 -3.895 2.344 9.643 1.00 0.89 O ATOM 33 CB MET A 3 -1.033 0.605 10.393 1.00 1.18 C ATOM 34 CG MET A 3 -1.411 0.152 8.975 1.00 0.75 C ATOM 35 SD MET A 3 -0.268 -0.880 8.022 1.00 1.49 S ATOM 36 CE MET A 3 -0.088 -2.361 9.011 1.00 1.15 C ATOM 0 H MET A 3 -3.307 1.728 12.586 1.00 0.85 H new ATOM 0 HA MET A 3 -1.386 2.252 11.601 1.00 0.65 H new ATOM 0 HB2 MET A 3 -0.038 1.049 10.373 1.00 1.18 H new ATOM 0 HB3 MET A 3 -0.981 -0.267 11.045 1.00 1.18 H new ATOM 0 HG2 MET A 3 -2.354 -0.390 9.048 1.00 0.75 H new ATOM 0 HG3 MET A 3 -1.604 1.050 8.388 1.00 0.75 H new ATOM 0 HE1 MET A 3 0.591 -3.052 8.511 1.00 1.15 H new ATOM 0 HE2 MET A 3 0.316 -2.099 9.989 1.00 1.15 H new ATOM 0 HE3 MET A 3 -1.061 -2.836 9.136 1.00 1.15 H new ATOM 46 N THR A 4 -1.933 3.411 9.351 1.00 0.38 N ATOM 47 CA THR A 4 -2.353 4.299 8.289 1.00 0.33 C ATOM 48 C THR A 4 -2.141 3.696 6.903 1.00 0.27 C ATOM 49 O THR A 4 -1.411 2.727 6.705 1.00 0.26 O ATOM 50 CB THR A 4 -1.517 5.570 8.405 1.00 0.39 C ATOM 51 OG1 THR A 4 -0.161 5.206 8.474 1.00 0.44 O ATOM 52 CG2 THR A 4 -1.900 6.382 9.636 1.00 0.58 C ATOM 0 H THR A 4 -0.959 3.549 9.622 1.00 0.38 H new ATOM 0 HA THR A 4 -3.421 4.491 8.396 1.00 0.33 H new ATOM 0 HB THR A 4 -1.702 6.195 7.532 1.00 0.39 H new ATOM 0 HG1 THR A 4 0.181 5.388 9.374 1.00 0.44 H new ATOM 0 HG21 THR A 4 -1.284 7.280 9.686 1.00 0.58 H new ATOM 0 HG22 THR A 4 -2.950 6.666 9.572 1.00 0.58 H new ATOM 0 HG23 THR A 4 -1.740 5.782 10.532 1.00 0.58 H new ATOM 60 N CYS A 5 -2.712 4.366 5.910 1.00 0.27 N ATOM 61 CA CYS A 5 -2.382 4.191 4.510 1.00 0.26 C ATOM 62 C CYS A 5 -0.868 4.218 4.296 1.00 0.24 C ATOM 63 O CYS A 5 -0.319 3.326 3.654 1.00 0.25 O ATOM 64 CB CYS A 5 -3.062 5.301 3.709 1.00 0.33 C ATOM 65 SG CYS A 5 -2.541 5.355 1.989 1.00 0.37 S ATOM 0 H CYS A 5 -3.438 5.065 6.066 1.00 0.27 H new ATOM 0 HA CYS A 5 -2.739 3.219 4.170 1.00 0.26 H new ATOM 0 HB2 CYS A 5 -4.142 5.160 3.750 1.00 0.33 H new ATOM 0 HB3 CYS A 5 -2.847 6.262 4.177 1.00 0.33 H new ATOM 70 N GLU A 6 -0.199 5.219 4.879 1.00 0.25 N ATOM 71 CA GLU A 6 1.257 5.339 4.861 1.00 0.26 C ATOM 72 C GLU A 6 1.860 4.046 5.366 1.00 0.25 C ATOM 73 O GLU A 6 2.623 3.406 4.651 1.00 0.29 O ATOM 74 CB GLU A 6 1.678 6.498 5.770 1.00 0.34 C ATOM 75 CG GLU A 6 3.156 6.697 6.131 1.00 0.72 C ATOM 76 CD GLU A 6 3.321 7.746 7.223 1.00 2.27 C ATOM 77 OE1 GLU A 6 2.373 7.967 8.011 1.00 3.63 O ATOM 78 OE2 GLU A 6 4.445 8.274 7.358 1.00 3.03 O ATOM 0 H GLU A 6 -0.662 5.976 5.382 1.00 0.25 H new ATOM 0 HA GLU A 6 1.606 5.533 3.847 1.00 0.26 H new ATOM 0 HB2 GLU A 6 1.333 7.419 5.300 1.00 0.34 H new ATOM 0 HB3 GLU A 6 1.128 6.392 6.705 1.00 0.34 H new ATOM 0 HG2 GLU A 6 3.582 5.751 6.465 1.00 0.72 H new ATOM 0 HG3 GLU A 6 3.712 7.001 5.244 1.00 0.72 H new ATOM 85 N GLN A 7 1.523 3.678 6.602 1.00 0.24 N ATOM 86 CA GLN A 7 2.045 2.473 7.211 1.00 0.23 C ATOM 87 C GLN A 7 1.852 1.282 6.270 1.00 0.23 C ATOM 88 O GLN A 7 2.779 0.501 6.102 1.00 0.24 O ATOM 89 CB GLN A 7 1.428 2.224 8.586 1.00 0.27 C ATOM 90 CG GLN A 7 2.141 2.882 9.776 1.00 0.48 C ATOM 91 CD GLN A 7 2.169 4.402 9.790 1.00 0.85 C ATOM 92 OE1 GLN A 7 1.517 5.038 10.615 1.00 2.08 O ATOM 93 NE2 GLN A 7 2.914 5.038 8.901 1.00 0.59 N ATOM 0 H GLN A 7 0.886 4.207 7.198 1.00 0.24 H new ATOM 0 HA GLN A 7 3.115 2.604 7.374 1.00 0.23 H new ATOM 0 HB2 GLN A 7 0.396 2.575 8.568 1.00 0.27 H new ATOM 0 HB3 GLN A 7 1.396 1.148 8.758 1.00 0.27 H new ATOM 0 HG2 GLN A 7 1.661 2.541 10.693 1.00 0.48 H new ATOM 0 HG3 GLN A 7 3.169 2.521 9.801 1.00 0.48 H new ATOM 0 HE21 GLN A 7 3.455 4.509 8.217 1.00 0.59 H new ATOM 0 HE22 GLN A 7 2.948 6.057 8.900 1.00 0.59 H new ATOM 102 N ALA A 8 0.692 1.124 5.627 1.00 0.26 N ATOM 103 CA ALA A 8 0.481 -0.002 4.717 1.00 0.29 C ATOM 104 C ALA A 8 1.579 -0.032 3.643 1.00 0.27 C ATOM 105 O ALA A 8 2.235 -1.059 3.445 1.00 0.31 O ATOM 106 CB ALA A 8 -0.912 0.060 4.078 1.00 0.35 C ATOM 0 H ALA A 8 -0.105 1.753 5.718 1.00 0.26 H new ATOM 0 HA ALA A 8 0.538 -0.925 5.294 1.00 0.29 H new ATOM 0 HB1 ALA A 8 -1.042 -0.789 3.406 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -1.672 0.025 4.858 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -1.013 0.988 3.515 1.00 0.35 H new ATOM 112 N MET A 9 1.809 1.107 2.974 1.00 0.27 N ATOM 113 CA MET A 9 2.844 1.207 1.955 1.00 0.30 C ATOM 114 C MET A 9 4.207 0.883 2.544 1.00 0.31 C ATOM 115 O MET A 9 4.975 0.074 2.029 1.00 0.41 O ATOM 116 CB MET A 9 2.926 2.611 1.338 1.00 0.53 C ATOM 117 CG MET A 9 1.626 3.356 1.051 1.00 1.10 C ATOM 118 SD MET A 9 1.823 4.629 -0.220 1.00 0.84 S ATOM 119 CE MET A 9 0.172 5.335 -0.277 1.00 0.63 C ATOM 0 H MET A 9 1.287 1.970 3.127 1.00 0.27 H new ATOM 0 HA MET A 9 2.573 0.491 1.179 1.00 0.30 H new ATOM 0 HB2 MET A 9 3.524 3.232 2.005 1.00 0.53 H new ATOM 0 HB3 MET A 9 3.476 2.530 0.400 1.00 0.53 H new ATOM 0 HG2 MET A 9 0.865 2.643 0.732 1.00 1.10 H new ATOM 0 HG3 MET A 9 1.265 3.818 1.970 1.00 1.10 H new ATOM 0 HE1 MET A 9 0.070 5.949 -1.171 1.00 0.63 H new ATOM 0 HE2 MET A 9 -0.566 4.533 -0.301 1.00 0.63 H new ATOM 0 HE3 MET A 9 0.009 5.951 0.607 1.00 0.63 H new ATOM 129 N ALA A 10 4.474 1.538 3.662 1.00 0.31 N ATOM 130 CA ALA A 10 5.724 1.548 4.378 1.00 0.39 C ATOM 131 C ALA A 10 6.040 0.135 4.891 1.00 0.43 C ATOM 132 O ALA A 10 7.207 -0.245 5.035 1.00 0.56 O ATOM 133 CB ALA A 10 5.531 2.575 5.496 1.00 0.36 C ATOM 0 H ALA A 10 3.768 2.115 4.119 1.00 0.31 H new ATOM 0 HA ALA A 10 6.579 1.826 3.762 1.00 0.39 H new ATOM 0 HB1 ALA A 10 6.443 2.642 6.090 1.00 0.36 H new ATOM 0 HB2 ALA A 10 5.309 3.549 5.061 1.00 0.36 H new ATOM 0 HB3 ALA A 10 4.704 2.266 6.135 1.00 0.36 H new ATOM 139 N SER A 11 5.001 -0.667 5.117 1.00 0.37 N ATOM 140 CA SER A 11 5.116 -2.067 5.510 1.00 0.45 C ATOM 141 C SER A 11 5.469 -2.967 4.322 1.00 0.40 C ATOM 142 O SER A 11 5.859 -4.112 4.532 1.00 0.50 O ATOM 143 CB SER A 11 3.827 -2.573 6.167 1.00 0.66 C ATOM 144 OG SER A 11 3.472 -1.781 7.281 1.00 1.40 O ATOM 0 H SER A 11 4.035 -0.353 5.029 1.00 0.37 H new ATOM 0 HA SER A 11 5.928 -2.117 6.236 1.00 0.45 H new ATOM 0 HB2 SER A 11 3.017 -2.562 5.438 1.00 0.66 H new ATOM 0 HB3 SER A 11 3.959 -3.608 6.482 1.00 0.66 H new ATOM 0 HG SER A 11 3.208 -0.888 6.976 1.00 1.40 H new ATOM 150 N CYS A 12 5.274 -2.507 3.083 1.00 0.44 N ATOM 151 CA CYS A 12 5.324 -3.355 1.897 1.00 0.51 C ATOM 152 C CYS A 12 4.307 -4.485 2.056 1.00 0.51 C ATOM 153 O CYS A 12 4.551 -5.610 1.623 1.00 0.83 O ATOM 154 CB CYS A 12 6.738 -3.869 1.581 1.00 0.71 C ATOM 155 SG CYS A 12 8.004 -2.622 1.249 1.00 2.12 S ATOM 0 H CYS A 12 5.076 -1.528 2.877 1.00 0.44 H new ATOM 0 HA CYS A 12 5.055 -2.754 1.028 1.00 0.51 H new ATOM 0 HB2 CYS A 12 7.073 -4.478 2.420 1.00 0.71 H new ATOM 0 HB3 CYS A 12 6.674 -4.527 0.715 1.00 0.71 H new ATOM 160 N GLU A 13 3.168 -4.188 2.688 1.00 0.33 N ATOM 161 CA GLU A 13 2.090 -5.123 2.973 1.00 0.37 C ATOM 162 C GLU A 13 0.952 -4.764 2.017 1.00 0.30 C ATOM 163 O GLU A 13 0.092 -3.949 2.349 1.00 0.41 O ATOM 164 CB GLU A 13 1.695 -4.960 4.452 1.00 0.55 C ATOM 165 CG GLU A 13 0.610 -5.929 4.939 1.00 1.86 C ATOM 166 CD GLU A 13 1.134 -7.296 5.318 1.00 1.99 C ATOM 167 OE1 GLU A 13 1.275 -8.172 4.443 1.00 2.75 O ATOM 168 OE2 GLU A 13 1.378 -7.495 6.526 1.00 2.69 O ATOM 0 H GLU A 13 2.969 -3.247 3.027 1.00 0.33 H new ATOM 0 HA GLU A 13 2.366 -6.167 2.825 1.00 0.37 H new ATOM 0 HB2 GLU A 13 2.584 -5.094 5.068 1.00 0.55 H new ATOM 0 HB3 GLU A 13 1.348 -3.939 4.610 1.00 0.55 H new ATOM 0 HG2 GLU A 13 0.107 -5.492 5.801 1.00 1.86 H new ATOM 0 HG3 GLU A 13 -0.140 -6.042 4.156 1.00 1.86 H new ATOM 175 N HIS A 14 0.961 -5.321 0.805 1.00 0.31 N ATOM 176 CA HIS A 14 -0.065 -4.985 -0.176 1.00 0.31 C ATOM 177 C HIS A 14 -1.442 -5.381 0.324 1.00 0.30 C ATOM 178 O HIS A 14 -2.452 -4.781 -0.034 1.00 0.45 O ATOM 179 CB HIS A 14 0.228 -5.637 -1.532 1.00 0.34 C ATOM 180 CG HIS A 14 -0.468 -6.951 -1.791 1.00 0.35 C ATOM 181 ND1 HIS A 14 -1.813 -7.116 -2.042 1.00 0.41 N ATOM 182 CD2 HIS A 14 0.111 -8.187 -1.800 1.00 0.40 C ATOM 183 CE1 HIS A 14 -2.042 -8.431 -2.179 1.00 0.51 C ATOM 184 NE2 HIS A 14 -0.894 -9.125 -2.069 1.00 0.50 N ATOM 0 H HIS A 14 1.656 -5.995 0.485 1.00 0.31 H new ATOM 0 HA HIS A 14 -0.050 -3.904 -0.314 1.00 0.31 H new ATOM 0 HB2 HIS A 14 -0.053 -4.937 -2.319 1.00 0.34 H new ATOM 0 HB3 HIS A 14 1.303 -5.794 -1.614 1.00 0.34 H new ATOM 0 HD2 HIS A 14 1.156 -8.403 -1.630 1.00 0.40 H new ATOM 0 HE1 HIS A 14 -3.013 -8.871 -2.353 1.00 0.51 H new ATOM 0 HE2 HIS A 14 -0.779 -10.134 -2.163 1.00 0.50 H new ATOM 192 N THR A 15 -1.496 -6.477 1.065 1.00 0.29 N ATOM 193 CA THR A 15 -2.731 -7.126 1.419 1.00 0.44 C ATOM 194 C THR A 15 -3.632 -6.127 2.142 1.00 0.61 C ATOM 195 O THR A 15 -4.818 -5.994 1.828 1.00 0.97 O ATOM 196 CB THR A 15 -2.359 -8.350 2.249 1.00 0.52 C ATOM 197 OG1 THR A 15 -1.428 -7.944 3.222 1.00 0.67 O ATOM 198 CG2 THR A 15 -1.659 -9.378 1.354 1.00 0.53 C ATOM 0 H THR A 15 -0.667 -6.940 1.438 1.00 0.29 H new ATOM 0 HA THR A 15 -3.304 -7.464 0.556 1.00 0.44 H new ATOM 0 HB THR A 15 -3.255 -8.781 2.696 1.00 0.52 H new ATOM 0 HG1 THR A 15 -1.902 -7.675 4.036 1.00 0.67 H new ATOM 0 HG21 THR A 15 -1.392 -10.254 1.946 1.00 0.53 H new ATOM 0 HG22 THR A 15 -2.330 -9.675 0.548 1.00 0.53 H new ATOM 0 HG23 THR A 15 -0.756 -8.937 0.931 1.00 0.53 H new ATOM 206 N MET A 16 -3.040 -5.361 3.053 1.00 0.48 N ATOM 207 CA MET A 16 -3.695 -4.416 3.922 1.00 0.56 C ATOM 208 C MET A 16 -3.929 -3.055 3.289 1.00 0.54 C ATOM 209 O MET A 16 -4.321 -2.121 3.995 1.00 0.59 O ATOM 210 CB MET A 16 -2.825 -4.285 5.155 1.00 0.62 C ATOM 211 CG MET A 16 -3.319 -5.223 6.251 1.00 0.79 C ATOM 212 SD MET A 16 -3.150 -7.002 5.938 1.00 1.03 S ATOM 213 CE MET A 16 -4.801 -7.428 5.337 1.00 2.07 C ATOM 0 H MET A 16 -2.032 -5.393 3.205 1.00 0.48 H new ATOM 0 HA MET A 16 -4.692 -4.788 4.156 1.00 0.56 H new ATOM 0 HB2 MET A 16 -1.790 -4.519 4.905 1.00 0.62 H new ATOM 0 HB3 MET A 16 -2.841 -3.256 5.513 1.00 0.62 H new ATOM 0 HG2 MET A 16 -2.781 -4.986 7.169 1.00 0.79 H new ATOM 0 HG3 MET A 16 -4.372 -5.008 6.434 1.00 0.79 H new ATOM 0 HE1 MET A 16 -5.189 -8.272 5.907 1.00 2.07 H new ATOM 0 HE2 MET A 16 -5.465 -6.572 5.459 1.00 2.07 H new ATOM 0 HE3 MET A 16 -4.746 -7.697 4.282 1.00 2.07 H new ATOM 223 N CYS A 17 -3.787 -2.939 1.971 1.00 0.52 N ATOM 224 CA CYS A 17 -4.002 -1.699 1.250 1.00 0.47 C ATOM 225 C CYS A 17 -5.360 -1.052 1.536 1.00 0.46 C ATOM 226 O CYS A 17 -5.552 0.115 1.209 1.00 0.43 O ATOM 227 CB CYS A 17 -3.805 -1.961 -0.242 1.00 0.55 C ATOM 228 SG CYS A 17 -2.196 -1.418 -0.847 1.00 0.67 S ATOM 0 H CYS A 17 -3.515 -3.718 1.371 1.00 0.52 H new ATOM 0 HA CYS A 17 -3.269 -0.973 1.602 1.00 0.47 H new ATOM 0 HB2 CYS A 17 -3.919 -3.028 -0.436 1.00 0.55 H new ATOM 0 HB3 CYS A 17 -4.589 -1.450 -0.801 1.00 0.55 H new ATOM 233 N GLY A 18 -6.281 -1.760 2.195 1.00 0.54 N ATOM 234 CA GLY A 18 -7.524 -1.205 2.697 1.00 0.61 C ATOM 235 C GLY A 18 -7.336 -0.005 3.624 1.00 0.50 C ATOM 236 O GLY A 18 -8.287 0.749 3.828 1.00 0.66 O ATOM 0 H GLY A 18 -6.174 -2.755 2.394 1.00 0.54 H new ATOM 0 HA2 GLY A 18 -8.144 -0.905 1.852 1.00 0.61 H new ATOM 0 HA3 GLY A 18 -8.068 -1.983 3.232 1.00 0.61 H new ATOM 240 N TYR A 19 -6.158 0.182 4.235 1.00 0.34 N ATOM 241 CA TYR A 19 -5.892 1.390 5.005 1.00 0.39 C ATOM 242 C TYR A 19 -5.895 2.609 4.077 1.00 0.42 C ATOM 243 O TYR A 19 -6.380 3.683 4.432 1.00 0.57 O ATOM 244 CB TYR A 19 -4.558 1.248 5.744 1.00 0.42 C ATOM 245 CG TYR A 19 -4.526 0.169 6.811 1.00 0.56 C ATOM 246 CD1 TYR A 19 -5.491 0.167 7.835 1.00 0.77 C ATOM 247 CD2 TYR A 19 -3.615 -0.898 6.721 1.00 0.84 C ATOM 248 CE1 TYR A 19 -5.589 -0.932 8.702 1.00 1.01 C ATOM 249 CE2 TYR A 19 -3.667 -1.955 7.642 1.00 1.03 C ATOM 250 CZ TYR A 19 -4.645 -1.969 8.638 1.00 1.06 C ATOM 251 OH TYR A 19 -4.832 -3.104 9.365 1.00 1.35 O ATOM 0 H TYR A 19 -5.386 -0.484 4.208 1.00 0.34 H new ATOM 0 HA TYR A 19 -6.676 1.534 5.749 1.00 0.39 H new ATOM 0 HB2 TYR A 19 -3.776 1.039 5.014 1.00 0.42 H new ATOM 0 HB3 TYR A 19 -4.314 2.204 6.208 1.00 0.42 H new ATOM 0 HD1 TYR A 19 -6.155 1.010 7.954 1.00 0.77 H new ATOM 0 HD2 TYR A 19 -2.871 -0.904 5.938 1.00 0.84 H new ATOM 0 HE1 TYR A 19 -6.393 -0.980 9.421 1.00 1.01 H new ATOM 0 HE2 TYR A 19 -2.949 -2.759 7.580 1.00 1.03 H new ATOM 0 HH TYR A 19 -4.087 -3.721 9.206 1.00 1.35 H new ATOM 261 N CYS A 20 -5.367 2.432 2.867 1.00 0.34 N ATOM 262 CA CYS A 20 -5.507 3.379 1.772 1.00 0.31 C ATOM 263 C CYS A 20 -6.867 3.146 1.123 1.00 0.37 C ATOM 264 O CYS A 20 -7.679 2.383 1.642 1.00 0.85 O ATOM 265 CB CYS A 20 -4.385 3.164 0.761 1.00 0.25 C ATOM 266 SG CYS A 20 -2.702 3.379 1.360 1.00 0.33 S ATOM 0 H CYS A 20 -4.819 1.608 2.620 1.00 0.34 H new ATOM 0 HA CYS A 20 -5.442 4.404 2.136 1.00 0.31 H new ATOM 0 HB2 CYS A 20 -4.477 2.154 0.361 1.00 0.25 H new ATOM 0 HB3 CYS A 20 -4.540 3.852 -0.070 1.00 0.25 H new ATOM 271 N GLN A 21 -7.159 3.818 0.008 1.00 0.37 N ATOM 272 CA GLN A 21 -8.468 3.714 -0.617 1.00 0.31 C ATOM 273 C GLN A 21 -8.445 4.339 -2.004 1.00 0.41 C ATOM 274 O GLN A 21 -7.539 5.111 -2.301 1.00 0.57 O ATOM 275 CB GLN A 21 -9.513 4.417 0.263 1.00 0.57 C ATOM 276 CG GLN A 21 -9.023 5.782 0.778 1.00 1.47 C ATOM 277 CD GLN A 21 -10.064 6.430 1.670 1.00 2.06 C ATOM 278 OE1 GLN A 21 -10.715 7.395 1.276 1.00 3.20 O ATOM 279 NE2 GLN A 21 -10.262 5.898 2.864 1.00 2.62 N ATOM 0 H GLN A 21 -6.507 4.436 -0.475 1.00 0.37 H new ATOM 0 HA GLN A 21 -8.731 2.661 -0.719 1.00 0.31 H new ATOM 0 HB2 GLN A 21 -10.431 4.555 -0.308 1.00 0.57 H new ATOM 0 HB3 GLN A 21 -9.759 3.778 1.111 1.00 0.57 H new ATOM 0 HG2 GLN A 21 -8.093 5.654 1.332 1.00 1.47 H new ATOM 0 HG3 GLN A 21 -8.804 6.436 -0.066 1.00 1.47 H new ATOM 0 HE21 GLN A 21 -9.706 5.097 3.164 1.00 2.62 H new ATOM 0 HE22 GLN A 21 -10.971 6.289 3.485 1.00 2.62 H new ATOM 288 N GLY A 22 -9.432 4.039 -2.845 1.00 0.47 N ATOM 289 CA GLY A 22 -9.613 4.698 -4.133 1.00 0.60 C ATOM 290 C GLY A 22 -8.317 4.679 -4.954 1.00 0.52 C ATOM 291 O GLY A 22 -7.789 3.587 -5.208 1.00 0.70 O ATOM 0 H GLY A 22 -10.134 3.325 -2.649 1.00 0.47 H new ATOM 0 HA2 GLY A 22 -10.407 4.201 -4.690 1.00 0.60 H new ATOM 0 HA3 GLY A 22 -9.932 5.728 -3.975 1.00 0.60 H new ATOM 295 N PRO A 23 -7.764 5.841 -5.342 1.00 0.39 N ATOM 296 CA PRO A 23 -6.486 5.900 -6.036 1.00 0.41 C ATOM 297 C PRO A 23 -5.373 5.354 -5.155 1.00 0.43 C ATOM 298 O PRO A 23 -4.522 4.595 -5.616 1.00 0.57 O ATOM 299 CB PRO A 23 -6.252 7.369 -6.383 1.00 0.48 C ATOM 300 CG PRO A 23 -7.114 8.138 -5.383 1.00 0.53 C ATOM 301 CD PRO A 23 -8.266 7.181 -5.073 1.00 0.42 C ATOM 0 HA PRO A 23 -6.494 5.288 -6.938 1.00 0.41 H new ATOM 0 HB2 PRO A 23 -5.200 7.637 -6.289 1.00 0.48 H new ATOM 0 HB3 PRO A 23 -6.545 7.586 -7.410 1.00 0.48 H new ATOM 0 HG2 PRO A 23 -6.552 8.391 -4.484 1.00 0.53 H new ATOM 0 HG3 PRO A 23 -7.476 9.075 -5.806 1.00 0.53 H new ATOM 0 HD2 PRO A 23 -8.583 7.277 -4.035 1.00 0.42 H new ATOM 0 HD3 PRO A 23 -9.134 7.403 -5.693 1.00 0.42 H new ATOM 309 N LEU A 24 -5.383 5.748 -3.886 1.00 0.34 N ATOM 310 CA LEU A 24 -4.348 5.434 -2.932 1.00 0.29 C ATOM 311 C LEU A 24 -4.266 3.941 -2.663 1.00 0.21 C ATOM 312 O LEU A 24 -3.177 3.456 -2.398 1.00 0.21 O ATOM 313 CB LEU A 24 -4.574 6.209 -1.637 1.00 0.30 C ATOM 314 CG LEU A 24 -4.010 7.622 -1.717 1.00 0.42 C ATOM 315 CD1 LEU A 24 -4.433 8.316 -0.434 1.00 0.53 C ATOM 316 CD2 LEU A 24 -2.483 7.610 -1.783 1.00 0.37 C ATOM 0 H LEU A 24 -6.137 6.310 -3.491 1.00 0.34 H new ATOM 0 HA LEU A 24 -3.393 5.737 -3.361 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -5.642 6.256 -1.423 1.00 0.30 H new ATOM 0 HB3 LEU A 24 -4.106 5.677 -0.809 1.00 0.30 H new ATOM 0 HG LEU A 24 -4.377 8.123 -2.612 1.00 0.42 H new ATOM 0 HD11 LEU A 24 -4.056 9.339 -0.432 1.00 0.53 H new ATOM 0 HD12 LEU A 24 -5.521 8.330 -0.370 1.00 0.53 H new ATOM 0 HD13 LEU A 24 -4.026 7.778 0.422 1.00 0.53 H new ATOM 0 HD21 LEU A 24 -2.113 8.634 -1.839 1.00 0.37 H new ATOM 0 HD22 LEU A 24 -2.084 7.129 -0.890 1.00 0.37 H new ATOM 0 HD23 LEU A 24 -2.161 7.059 -2.667 1.00 0.37 H new ATOM 328 N TYR A 25 -5.375 3.203 -2.720 1.00 0.21 N ATOM 329 CA TYR A 25 -5.301 1.746 -2.705 1.00 0.23 C ATOM 330 C TYR A 25 -4.412 1.309 -3.858 1.00 0.23 C ATOM 331 O TYR A 25 -3.458 0.571 -3.676 1.00 0.26 O ATOM 332 CB TYR A 25 -6.692 1.128 -2.829 1.00 0.28 C ATOM 333 CG TYR A 25 -6.731 -0.391 -2.782 1.00 0.35 C ATOM 334 CD1 TYR A 25 -6.320 -1.153 -3.892 1.00 1.47 C ATOM 335 CD2 TYR A 25 -7.268 -1.047 -1.658 1.00 1.97 C ATOM 336 CE1 TYR A 25 -6.562 -2.531 -3.941 1.00 1.45 C ATOM 337 CE2 TYR A 25 -7.434 -2.442 -1.675 1.00 2.10 C ATOM 338 CZ TYR A 25 -7.124 -3.171 -2.835 1.00 0.80 C ATOM 339 OH TYR A 25 -7.280 -4.526 -2.859 1.00 1.12 O ATOM 0 H TYR A 25 -6.319 3.584 -2.776 1.00 0.21 H new ATOM 0 HA TYR A 25 -4.882 1.405 -1.759 1.00 0.23 H new ATOM 0 HB2 TYR A 25 -7.318 1.517 -2.026 1.00 0.28 H new ATOM 0 HB3 TYR A 25 -7.137 1.458 -3.768 1.00 0.28 H new ATOM 0 HD1 TYR A 25 -5.813 -0.670 -4.714 1.00 1.47 H new ATOM 0 HD2 TYR A 25 -7.552 -0.479 -0.784 1.00 1.97 H new ATOM 0 HE1 TYR A 25 -6.316 -3.095 -4.828 1.00 1.45 H new ATOM 0 HE2 TYR A 25 -7.800 -2.953 -0.797 1.00 2.10 H new ATOM 0 HH TYR A 25 -7.683 -4.824 -2.017 1.00 1.12 H new ATOM 349 N MET A 26 -4.711 1.752 -5.073 1.00 0.25 N ATOM 350 CA MET A 26 -3.955 1.295 -6.210 1.00 0.31 C ATOM 351 C MET A 26 -2.519 1.832 -6.145 1.00 0.23 C ATOM 352 O MET A 26 -1.610 1.185 -6.655 1.00 0.25 O ATOM 353 CB MET A 26 -4.731 1.602 -7.492 1.00 0.56 C ATOM 354 CG MET A 26 -5.746 0.475 -7.767 1.00 0.96 C ATOM 355 SD MET A 26 -7.229 0.426 -6.740 1.00 2.80 S ATOM 356 CE MET A 26 -7.934 -1.149 -7.267 1.00 3.54 C ATOM 0 H MET A 26 -5.458 2.414 -5.285 1.00 0.25 H new ATOM 0 HA MET A 26 -3.835 0.212 -6.202 1.00 0.31 H new ATOM 0 HB2 MET A 26 -5.249 2.556 -7.395 1.00 0.56 H new ATOM 0 HB3 MET A 26 -4.042 1.697 -8.332 1.00 0.56 H new ATOM 0 HG2 MET A 26 -6.059 0.550 -8.808 1.00 0.96 H new ATOM 0 HG3 MET A 26 -5.229 -0.478 -7.658 1.00 0.96 H new ATOM 0 HE1 MET A 26 -8.861 -1.332 -6.724 1.00 3.54 H new ATOM 0 HE2 MET A 26 -8.140 -1.116 -8.337 1.00 3.54 H new ATOM 0 HE3 MET A 26 -7.227 -1.952 -7.058 1.00 3.54 H new ATOM 366 N THR A 27 -2.285 2.961 -5.469 1.00 0.25 N ATOM 367 CA THR A 27 -0.936 3.475 -5.316 1.00 0.26 C ATOM 368 C THR A 27 -0.142 2.674 -4.294 1.00 0.20 C ATOM 369 O THR A 27 0.949 2.210 -4.627 1.00 0.20 O ATOM 370 CB THR A 27 -0.915 4.998 -5.140 1.00 0.38 C ATOM 371 OG1 THR A 27 -0.975 5.554 -6.443 1.00 0.66 O ATOM 372 CG2 THR A 27 0.377 5.507 -4.488 1.00 0.40 C ATOM 0 H THR A 27 -3.009 3.526 -5.026 1.00 0.25 H new ATOM 0 HA THR A 27 -0.396 3.320 -6.250 1.00 0.26 H new ATOM 0 HB THR A 27 -1.747 5.283 -4.496 1.00 0.38 H new ATOM 0 HG1 THR A 27 -0.966 6.532 -6.382 1.00 0.66 H new ATOM 0 HG21 THR A 27 0.332 6.592 -4.390 1.00 0.40 H new ATOM 0 HG22 THR A 27 0.488 5.058 -3.501 1.00 0.40 H new ATOM 0 HG23 THR A 27 1.230 5.234 -5.109 1.00 0.40 H new ATOM 380 N CYS A 28 -0.671 2.478 -3.085 1.00 0.21 N ATOM 381 CA CYS A 28 -0.081 1.547 -2.138 1.00 0.23 C ATOM 382 C CYS A 28 0.102 0.188 -2.778 1.00 0.21 C ATOM 383 O CYS A 28 1.141 -0.418 -2.564 1.00 0.22 O ATOM 384 CB CYS A 28 -0.866 1.441 -0.832 1.00 0.30 C ATOM 385 SG CYS A 28 -2.464 0.636 -0.825 1.00 1.01 S ATOM 0 H CYS A 28 -1.506 2.954 -2.744 1.00 0.21 H new ATOM 0 HA CYS A 28 0.897 1.947 -1.869 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -0.234 0.919 -0.113 1.00 0.30 H new ATOM 0 HB3 CYS A 28 -1.009 2.453 -0.454 1.00 0.30 H new ATOM 390 N ILE A 29 -0.838 -0.295 -3.593 1.00 0.24 N ATOM 391 CA ILE A 29 -0.661 -1.568 -4.241 1.00 0.26 C ATOM 392 C ILE A 29 0.559 -1.473 -5.126 1.00 0.25 C ATOM 393 O ILE A 29 1.494 -2.238 -4.945 1.00 0.26 O ATOM 394 CB ILE A 29 -1.893 -2.045 -5.023 1.00 0.32 C ATOM 395 CG1 ILE A 29 -3.016 -2.568 -4.117 1.00 0.36 C ATOM 396 CG2 ILE A 29 -1.486 -3.161 -5.992 1.00 0.32 C ATOM 397 CD1 ILE A 29 -2.626 -3.806 -3.307 1.00 0.34 C ATOM 0 H ILE A 29 -1.715 0.179 -3.810 1.00 0.24 H new ATOM 0 HA ILE A 29 -0.521 -2.327 -3.472 1.00 0.26 H new ATOM 0 HB ILE A 29 -2.278 -1.177 -5.558 1.00 0.32 H new ATOM 0 HG12 ILE A 29 -3.316 -1.776 -3.431 1.00 0.36 H new ATOM 0 HG13 ILE A 29 -3.885 -2.805 -4.731 1.00 0.36 H new ATOM 0 HG21 ILE A 29 -2.362 -3.499 -6.546 1.00 0.32 H new ATOM 0 HG22 ILE A 29 -0.739 -2.783 -6.689 1.00 0.32 H new ATOM 0 HG23 ILE A 29 -1.068 -3.996 -5.430 1.00 0.32 H new ATOM 0 HD11 ILE A 29 -3.469 -4.118 -2.691 1.00 0.34 H new ATOM 0 HD12 ILE A 29 -2.354 -4.614 -3.986 1.00 0.34 H new ATOM 0 HD13 ILE A 29 -1.776 -3.569 -2.667 1.00 0.34 H new ATOM 409 N GLY A 30 0.552 -0.537 -6.068 1.00 0.28 N ATOM 410 CA GLY A 30 1.657 -0.303 -6.971 1.00 0.34 C ATOM 411 C GLY A 30 2.973 -0.364 -6.214 1.00 0.39 C ATOM 412 O GLY A 30 3.846 -1.133 -6.583 1.00 0.78 O ATOM 0 H GLY A 30 -0.239 0.088 -6.223 1.00 0.28 H new ATOM 0 HA2 GLY A 30 1.651 -1.049 -7.766 1.00 0.34 H new ATOM 0 HA3 GLY A 30 1.547 0.671 -7.447 1.00 0.34 H new ATOM 416 N ILE A 31 3.075 0.386 -5.120 1.00 0.25 N ATOM 417 CA ILE A 31 4.282 0.459 -4.313 1.00 0.30 C ATOM 418 C ILE A 31 4.590 -0.934 -3.758 1.00 0.32 C ATOM 419 O ILE A 31 5.624 -1.511 -4.060 1.00 0.48 O ATOM 420 CB ILE A 31 4.075 1.508 -3.200 1.00 0.32 C ATOM 421 CG1 ILE A 31 4.374 2.895 -3.788 1.00 0.43 C ATOM 422 CG2 ILE A 31 5.019 1.281 -2.007 1.00 0.35 C ATOM 423 CD1 ILE A 31 3.683 4.008 -2.997 1.00 0.52 C ATOM 0 H ILE A 31 2.312 0.965 -4.768 1.00 0.25 H new ATOM 0 HA ILE A 31 5.140 0.774 -4.907 1.00 0.30 H new ATOM 0 HB ILE A 31 3.049 1.425 -2.842 1.00 0.32 H new ATOM 0 HG12 ILE A 31 5.451 3.065 -3.790 1.00 0.43 H new ATOM 0 HG13 ILE A 31 4.044 2.928 -4.826 1.00 0.43 H new ATOM 0 HG21 ILE A 31 4.837 2.043 -1.249 1.00 0.35 H new ATOM 0 HG22 ILE A 31 4.836 0.294 -1.581 1.00 0.35 H new ATOM 0 HG23 ILE A 31 6.054 1.345 -2.344 1.00 0.35 H new ATOM 0 HD11 ILE A 31 3.919 4.973 -3.445 1.00 0.52 H new ATOM 0 HD12 ILE A 31 2.604 3.853 -3.017 1.00 0.52 H new ATOM 0 HD13 ILE A 31 4.032 3.992 -1.965 1.00 0.52 H new ATOM 435 N THR A 32 3.714 -1.483 -2.925 1.00 0.26 N ATOM 436 CA THR A 32 4.002 -2.699 -2.180 1.00 0.36 C ATOM 437 C THR A 32 4.268 -3.889 -3.099 1.00 0.41 C ATOM 438 O THR A 32 5.139 -4.713 -2.826 1.00 0.60 O ATOM 439 CB THR A 32 2.856 -2.975 -1.205 1.00 0.40 C ATOM 440 OG1 THR A 32 1.628 -3.037 -1.896 1.00 0.37 O ATOM 441 CG2 THR A 32 2.775 -1.865 -0.153 1.00 0.47 C ATOM 0 H THR A 32 2.786 -1.097 -2.748 1.00 0.26 H new ATOM 0 HA THR A 32 4.921 -2.552 -1.613 1.00 0.36 H new ATOM 0 HB THR A 32 3.049 -3.930 -0.717 1.00 0.40 H new ATOM 0 HG1 THR A 32 1.302 -2.129 -2.066 1.00 0.37 H new ATOM 0 HG21 THR A 32 1.955 -2.074 0.534 1.00 0.47 H new ATOM 0 HG22 THR A 32 3.712 -1.821 0.402 1.00 0.47 H new ATOM 0 HG23 THR A 32 2.600 -0.909 -0.646 1.00 0.47 H new ATOM 449 N THR A 33 3.498 -3.985 -4.177 1.00 0.29 N ATOM 450 CA THR A 33 3.599 -5.038 -5.164 1.00 0.34 C ATOM 451 C THR A 33 4.688 -4.690 -6.200 1.00 0.49 C ATOM 452 O THR A 33 4.944 -5.486 -7.104 1.00 0.59 O ATOM 453 CB THR A 33 2.195 -5.376 -5.721 1.00 0.22 C ATOM 454 OG1 THR A 33 1.697 -4.390 -6.604 1.00 0.27 O ATOM 455 CG2 THR A 33 1.192 -5.563 -4.588 1.00 0.27 C ATOM 0 H THR A 33 2.765 -3.308 -4.389 1.00 0.29 H new ATOM 0 HA THR A 33 3.943 -5.972 -4.720 1.00 0.34 H new ATOM 0 HB THR A 33 2.315 -6.304 -6.281 1.00 0.22 H new ATOM 0 HG1 THR A 33 1.575 -3.547 -6.119 1.00 0.27 H new ATOM 0 HG21 THR A 33 0.213 -5.800 -5.004 1.00 0.27 H new ATOM 0 HG22 THR A 33 1.519 -6.379 -3.943 1.00 0.27 H new ATOM 0 HG23 THR A 33 1.126 -4.644 -4.005 1.00 0.27 H new ATOM 463 N ASP A 34 5.366 -3.538 -6.082 1.00 0.53 N ATOM 464 CA ASP A 34 6.585 -3.278 -6.846 1.00 0.53 C ATOM 465 C ASP A 34 7.706 -4.088 -6.194 1.00 0.45 C ATOM 466 O ASP A 34 7.841 -4.025 -4.969 1.00 0.61 O ATOM 467 CB ASP A 34 6.966 -1.785 -6.831 1.00 0.73 C ATOM 468 CG ASP A 34 7.999 -1.450 -7.879 1.00 1.15 C ATOM 469 OD1 ASP A 34 9.071 -2.082 -7.882 1.00 2.04 O ATOM 470 OD2 ASP A 34 7.710 -0.560 -8.709 1.00 2.15 O ATOM 0 H ASP A 34 5.087 -2.776 -5.464 1.00 0.53 H new ATOM 0 HA ASP A 34 6.426 -3.562 -7.886 1.00 0.53 H new ATOM 0 HB2 ASP A 34 6.073 -1.182 -6.997 1.00 0.73 H new ATOM 0 HB3 ASP A 34 7.351 -1.520 -5.846 1.00 0.73 H new ATOM 475 N PRO A 35 8.503 -4.862 -6.945 1.00 0.48 N ATOM 476 CA PRO A 35 9.634 -5.565 -6.369 1.00 0.66 C ATOM 477 C PRO A 35 10.574 -4.614 -5.621 1.00 0.73 C ATOM 478 O PRO A 35 11.236 -5.045 -4.679 1.00 1.01 O ATOM 479 CB PRO A 35 10.322 -6.297 -7.523 1.00 0.84 C ATOM 480 CG PRO A 35 9.849 -5.555 -8.774 1.00 0.79 C ATOM 481 CD PRO A 35 8.461 -5.047 -8.386 1.00 0.61 C ATOM 0 HA PRO A 35 9.310 -6.280 -5.613 1.00 0.66 H new ATOM 0 HB2 PRO A 35 11.407 -6.262 -7.426 1.00 0.84 H new ATOM 0 HB3 PRO A 35 10.038 -7.349 -7.553 1.00 0.84 H new ATOM 0 HG2 PRO A 35 10.519 -4.735 -9.031 1.00 0.79 H new ATOM 0 HG3 PRO A 35 9.807 -6.215 -9.640 1.00 0.79 H new ATOM 0 HD2 PRO A 35 8.229 -4.111 -8.895 1.00 0.61 H new ATOM 0 HD3 PRO A 35 7.689 -5.763 -8.667 1.00 0.61 H new ATOM 489 N GLU A 36 10.608 -3.323 -5.962 1.00 0.68 N ATOM 490 CA GLU A 36 11.542 -2.387 -5.377 1.00 0.85 C ATOM 491 C GLU A 36 11.186 -2.030 -3.933 1.00 0.80 C ATOM 492 O GLU A 36 11.972 -1.406 -3.224 1.00 1.02 O ATOM 493 CB GLU A 36 11.628 -1.145 -6.279 1.00 1.11 C ATOM 494 CG GLU A 36 12.853 -0.318 -5.901 1.00 2.04 C ATOM 495 CD GLU A 36 13.041 0.916 -6.746 1.00 2.36 C ATOM 496 OE1 GLU A 36 13.546 0.782 -7.875 1.00 2.40 O ATOM 497 OE2 GLU A 36 12.737 2.016 -6.227 1.00 3.37 O ATOM 0 H GLU A 36 9.984 -2.907 -6.653 1.00 0.68 H new ATOM 0 HA GLU A 36 12.524 -2.857 -5.321 1.00 0.85 H new ATOM 0 HB2 GLU A 36 11.690 -1.447 -7.325 1.00 1.11 H new ATOM 0 HB3 GLU A 36 10.725 -0.544 -6.173 1.00 1.11 H new ATOM 0 HG2 GLU A 36 12.770 -0.021 -4.855 1.00 2.04 H new ATOM 0 HG3 GLU A 36 13.742 -0.943 -5.986 1.00 2.04 H new ATOM 504 N CYS A 37 10.008 -2.420 -3.464 1.00 0.72 N ATOM 505 CA CYS A 37 9.521 -2.008 -2.151 1.00 0.85 C ATOM 506 C CYS A 37 10.473 -2.449 -1.044 1.00 1.01 C ATOM 507 O CYS A 37 10.468 -3.611 -0.633 1.00 1.16 O ATOM 508 CB CYS A 37 8.092 -2.474 -1.882 1.00 0.97 C ATOM 509 SG CYS A 37 7.353 -1.623 -0.462 1.00 1.63 S ATOM 0 H CYS A 37 9.367 -3.026 -3.977 1.00 0.72 H new ATOM 0 HA CYS A 37 9.494 -0.918 -2.154 1.00 0.85 H new ATOM 0 HB2 CYS A 37 7.481 -2.298 -2.767 1.00 0.97 H new ATOM 0 HB3 CYS A 37 8.090 -3.549 -1.701 1.00 0.97 H new ATOM 514 N GLY A 38 11.315 -1.528 -0.581 1.00 1.25 N ATOM 515 CA GLY A 38 12.344 -1.794 0.410 1.00 1.51 C ATOM 516 C GLY A 38 13.415 -2.759 -0.100 1.00 1.33 C ATOM 517 O GLY A 38 14.003 -3.498 0.692 1.00 1.63 O ATOM 0 H GLY A 38 11.297 -0.557 -0.893 1.00 1.25 H new ATOM 0 HA2 GLY A 38 12.815 -0.855 0.701 1.00 1.51 H new ATOM 0 HA3 GLY A 38 11.882 -2.210 1.306 1.00 1.51 H new ATOM 521 N LEU A 39 13.651 -2.787 -1.411 1.00 1.11 N ATOM 522 CA LEU A 39 14.759 -3.477 -2.056 1.00 1.26 C ATOM 523 C LEU A 39 15.935 -2.521 -2.335 1.00 2.06 C ATOM 524 O LEU A 39 15.846 -1.737 -3.286 1.00 2.67 O ATOM 525 CB LEU A 39 14.233 -4.152 -3.325 1.00 1.43 C ATOM 526 CG LEU A 39 15.058 -5.351 -3.812 1.00 1.72 C ATOM 527 CD1 LEU A 39 15.108 -6.490 -2.784 1.00 2.49 C ATOM 528 CD2 LEU A 39 14.463 -5.899 -5.113 1.00 2.73 C ATOM 0 H LEU A 39 13.047 -2.307 -2.078 1.00 1.11 H new ATOM 0 HA LEU A 39 15.159 -4.243 -1.391 1.00 1.26 H new ATOM 0 HB2 LEU A 39 13.210 -4.483 -3.145 1.00 1.43 H new ATOM 0 HB3 LEU A 39 14.192 -3.410 -4.123 1.00 1.43 H new ATOM 0 HG LEU A 39 16.074 -4.989 -3.969 1.00 1.72 H new ATOM 0 HD11 LEU A 39 15.704 -7.312 -3.180 1.00 2.49 H new ATOM 0 HD12 LEU A 39 15.559 -6.127 -1.860 1.00 2.49 H new ATOM 0 HD13 LEU A 39 14.096 -6.841 -2.580 1.00 2.49 H new ATOM 0 HD21 LEU A 39 15.053 -6.750 -5.453 1.00 2.73 H new ATOM 0 HD22 LEU A 39 13.435 -6.217 -4.937 1.00 2.73 H new ATOM 0 HD23 LEU A 39 14.476 -5.120 -5.876 1.00 2.73 H new ATOM 540 N PRO A 40 17.004 -2.520 -1.527 1.00 2.66 N ATOM 541 CA PRO A 40 18.245 -1.829 -1.840 1.00 3.57 C ATOM 542 C PRO A 40 19.092 -2.717 -2.752 1.00 3.48 C ATOM 543 O PRO A 40 19.316 -3.880 -2.435 1.00 3.60 O ATOM 544 CB PRO A 40 18.935 -1.611 -0.494 1.00 4.42 C ATOM 545 CG PRO A 40 18.466 -2.816 0.325 1.00 4.09 C ATOM 546 CD PRO A 40 17.070 -3.129 -0.214 1.00 3.17 C ATOM 547 OXT PRO A 40 19.499 -2.294 -3.825 1.00 4.29 O ATOM 0 HA PRO A 40 18.087 -0.883 -2.358 1.00 3.57 H new ATOM 0 HB2 PRO A 40 20.020 -1.588 -0.595 1.00 4.42 H new ATOM 0 HB3 PRO A 40 18.637 -0.669 -0.034 1.00 4.42 H new ATOM 0 HG2 PRO A 40 19.138 -3.665 0.201 1.00 4.09 H new ATOM 0 HG3 PRO A 40 18.437 -2.585 1.390 1.00 4.09 H new ATOM 0 HD2 PRO A 40 16.907 -4.205 -0.274 1.00 3.17 H new ATOM 0 HD3 PRO A 40 16.299 -2.726 0.442 1.00 3.17 H new TER 555 PRO A 40