USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 15 GLN : amide:sc= -0.189 X(o=-0.37,f=-0.65) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= -0.177 USER MOD Single : A 5 GLN : amide:sc= -0.0434 X(o=-0.043,f=-0.06) USER MOD Single : A 8 THR OG1 : rot 175:sc= 0.00167 USER MOD Single : A 9 SER OG : rot 84:sc= 0.867 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0952 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.139 X(o=0.14,f=0) USER MOD Single : B 3 ASN : amide:sc= -0.32 K(o=-0.32,f=-1.7) USER MOD Single : B 4 GLN : amide:sc= 0.341 X(o=0.34,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.305 X(o=-0.3,f=-0.71) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0128 USER MOD Single : B 10 HIS : no HD1:sc= -0.301 X(o=-0.3,f=-0.086) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.353 -0.283 -2.268 1.00 25.00 N ATOM 10 CA ILE A 2 0.577 -0.822 -3.391 1.00 25.00 C ATOM 11 C ILE A 2 0.760 -2.326 -3.571 1.00 25.00 C ATOM 12 O ILE A 2 -0.162 -3.018 -3.965 1.00 25.00 O ATOM 13 CB ILE A 2 0.954 -0.086 -4.723 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.007 -0.520 -5.860 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.449 -0.341 -5.100 1.00 25.00 C ATOM 16 CD1 ILE A 2 0.158 0.270 -7.111 1.00 25.00 C ATOM 0 HA ILE A 2 -0.472 -0.646 -3.152 1.00 25.00 H new ATOM 0 HB ILE A 2 0.834 0.987 -4.572 1.00 25.00 H new ATOM 0 HG12 ILE A 2 0.184 -1.572 -6.084 1.00 25.00 H new ATOM 0 HG13 ILE A 2 -1.023 -0.437 -5.512 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.684 0.181 -6.028 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.093 0.028 -4.302 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.613 -1.410 -5.233 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -0.543 -0.098 -7.860 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -0.049 1.320 -6.905 1.00 25.00 H new ATOM 0 HD13 ILE A 2 1.176 0.167 -7.486 1.00 25.00 H new ATOM 28 N VAL A 3 1.924 -2.858 -3.244 1.00 25.00 N ATOM 29 CA VAL A 3 2.148 -4.291 -3.393 1.00 25.00 C ATOM 30 C VAL A 3 1.248 -5.047 -2.417 1.00 25.00 C ATOM 31 O VAL A 3 0.522 -5.952 -2.813 1.00 25.00 O ATOM 32 CB VAL A 3 3.644 -4.641 -3.179 1.00 25.00 C ATOM 33 CG1 VAL A 3 3.868 -6.167 -3.144 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.486 -4.029 -4.303 1.00 25.00 C ATOM 0 H VAL A 3 2.719 -2.333 -2.879 1.00 25.00 H new ATOM 0 HA VAL A 3 1.892 -4.594 -4.408 1.00 25.00 H new ATOM 0 HB VAL A 3 3.949 -4.229 -2.217 1.00 25.00 H new ATOM 0 HG11 VAL A 3 4.927 -6.376 -2.993 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.292 -6.601 -2.326 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.543 -6.604 -4.088 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.536 -4.278 -4.148 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.157 -4.427 -5.263 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.365 -2.946 -4.299 1.00 25.00 H new ATOM 44 N GLU A 4 1.236 -4.644 -1.157 1.00 25.00 N ATOM 45 CA GLU A 4 0.393 -5.302 -0.154 1.00 25.00 C ATOM 46 C GLU A 4 -1.091 -5.095 -0.436 1.00 25.00 C ATOM 47 O GLU A 4 -1.912 -5.953 -0.154 1.00 25.00 O ATOM 48 CB GLU A 4 0.723 -4.768 1.245 1.00 25.00 C ATOM 49 CG GLU A 4 1.880 -5.506 1.915 1.00 25.00 C ATOM 50 CD GLU A 4 1.543 -6.945 2.198 1.00 25.00 C ATOM 51 OE1 GLU A 4 0.523 -7.293 2.695 1.00 25.00 O ATOM 52 OE2 GLU A 4 2.463 -7.776 1.821 1.00 25.00 O ATOM 0 H GLU A 4 1.795 -3.869 -0.799 1.00 25.00 H new ATOM 0 HA GLU A 4 0.603 -6.370 -0.204 1.00 25.00 H new ATOM 0 HB2 GLU A 4 0.970 -3.709 1.173 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.163 -4.847 1.875 1.00 25.00 H new ATOM 0 HG2 GLU A 4 2.760 -5.459 1.273 1.00 25.00 H new ATOM 0 HG3 GLU A 4 2.139 -5.004 2.847 1.00 25.00 H new ATOM 60 N GLN A 5 -1.442 -3.956 -0.999 1.00 25.00 N ATOM 61 CA GLN A 5 -2.843 -3.654 -1.289 1.00 25.00 C ATOM 62 C GLN A 5 -3.371 -4.313 -2.562 1.00 25.00 C ATOM 63 O GLN A 5 -4.508 -4.730 -2.596 1.00 25.00 O ATOM 64 CB GLN A 5 -3.024 -2.144 -1.387 1.00 25.00 C ATOM 65 CG GLN A 5 -3.139 -1.476 -0.021 1.00 25.00 C ATOM 66 CD GLN A 5 -4.476 -1.748 0.634 1.00 25.00 C ATOM 67 OE1 GLN A 5 -5.520 -1.447 0.078 1.00 25.00 O ATOM 68 NE2 GLN A 5 -4.453 -2.330 1.806 1.00 25.00 N ATOM 0 H GLN A 5 -0.785 -3.223 -1.266 1.00 25.00 H new ATOM 0 HA GLN A 5 -3.424 -4.069 -0.466 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.180 -1.715 -1.927 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.919 -1.926 -1.970 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.339 -1.835 0.626 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -3.002 -0.400 -0.131 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.561 -2.567 2.240 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -5.327 -2.547 2.285 1.00 25.00 H new ATOM 77 N CYS A 6 -2.554 -4.375 -3.602 1.00 25.00 N ATOM 78 CA CYS A 6 -2.993 -4.898 -4.899 1.00 25.00 C ATOM 79 C CYS A 6 -2.443 -6.271 -5.258 1.00 25.00 C ATOM 80 O CYS A 6 -3.164 -7.101 -5.798 1.00 25.00 O ATOM 81 CB CYS A 6 -2.586 -3.927 -6.003 1.00 25.00 C ATOM 82 SG CYS A 6 -3.405 -2.307 -5.877 1.00 25.00 S ATOM 0 H CYS A 6 -1.581 -4.071 -3.579 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.074 -5.004 -4.812 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.506 -3.784 -5.971 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.820 -4.370 -6.971 1.00 25.00 H new ATOM 87 N CYS A 7 -1.166 -6.526 -4.999 1.00 25.00 N ATOM 88 CA CYS A 7 -0.632 -7.850 -5.323 1.00 25.00 C ATOM 89 C CYS A 7 -1.159 -8.834 -4.279 1.00 25.00 C ATOM 90 O CYS A 7 -1.806 -9.827 -4.605 1.00 25.00 O ATOM 91 CB CYS A 7 0.904 -7.869 -5.332 1.00 25.00 C ATOM 92 SG CYS A 7 1.671 -6.727 -6.530 1.00 25.00 S ATOM 0 H CYS A 7 -0.504 -5.870 -4.585 1.00 25.00 H new ATOM 0 HA CYS A 7 -0.956 -8.127 -6.326 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.263 -7.622 -4.333 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.240 -8.883 -5.550 1.00 25.00 H new ATOM 97 N THR A 8 -0.888 -8.524 -3.021 1.00 25.00 N ATOM 98 CA THR A 8 -1.261 -9.387 -1.903 1.00 25.00 C ATOM 99 C THR A 8 -2.765 -9.362 -1.613 1.00 25.00 C ATOM 100 O THR A 8 -3.388 -10.410 -1.430 1.00 25.00 O ATOM 101 CB THR A 8 -0.493 -8.947 -0.638 1.00 25.00 C ATOM 102 OG1 THR A 8 0.904 -8.860 -0.946 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.667 -9.937 0.501 1.00 25.00 C ATOM 0 H THR A 8 -0.405 -7.670 -2.743 1.00 25.00 H new ATOM 0 HA THR A 8 -0.999 -10.408 -2.181 1.00 25.00 H new ATOM 0 HB THR A 8 -0.892 -7.982 -0.325 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.387 -8.498 -0.174 1.00 25.00 H new ATOM 0 HG21 THR A 8 -0.111 -9.591 1.372 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.724 -10.018 0.754 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.291 -10.913 0.195 1.00 25.00 H new ATOM 111 N SER A 9 -3.356 -8.176 -1.579 1.00 25.00 N ATOM 112 CA SER A 9 -4.779 -8.026 -1.265 1.00 25.00 C ATOM 113 C SER A 9 -5.580 -7.515 -2.460 1.00 25.00 C ATOM 114 O SER A 9 -5.061 -7.427 -3.566 1.00 25.00 O ATOM 115 CB SER A 9 -4.949 -7.064 -0.092 1.00 25.00 C ATOM 116 OG SER A 9 -4.057 -7.387 0.956 1.00 25.00 O ATOM 0 H SER A 9 -2.874 -7.297 -1.765 1.00 25.00 H new ATOM 0 HA SER A 9 -5.162 -9.012 -1.004 1.00 25.00 H new ATOM 0 HB2 SER A 9 -4.770 -6.042 -0.425 1.00 25.00 H new ATOM 0 HB3 SER A 9 -5.975 -7.106 0.272 1.00 25.00 H new ATOM 0 HG SER A 9 -3.185 -6.975 0.782 1.00 25.00 H new ATOM 122 N ILE A 10 -6.846 -7.200 -2.238 1.00 25.00 N ATOM 123 CA ILE A 10 -7.700 -6.632 -3.275 1.00 25.00 C ATOM 124 C ILE A 10 -7.652 -5.113 -3.121 1.00 25.00 C ATOM 125 O ILE A 10 -7.857 -4.592 -2.029 1.00 25.00 O ATOM 126 CB ILE A 10 -9.188 -7.096 -3.109 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.321 -8.627 -3.264 1.00 25.00 C ATOM 128 CG2 ILE A 10 -10.117 -6.371 -4.117 1.00 25.00 C ATOM 129 CD1 ILE A 10 -9.036 -9.158 -4.670 1.00 25.00 C ATOM 0 H ILE A 10 -7.311 -7.329 -1.339 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.346 -6.961 -4.252 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.499 -6.828 -2.099 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.639 -9.109 -2.564 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.331 -8.920 -2.978 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -11.142 -6.713 -3.978 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -10.068 -5.295 -3.949 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.795 -6.594 -5.134 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.154 -10.242 -4.681 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.734 -8.710 -5.377 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -8.016 -8.902 -4.956 1.00 25.00 H new ATOM 141 N CYS A 11 -7.435 -4.412 -4.219 1.00 25.00 N ATOM 142 CA CYS A 11 -7.460 -2.956 -4.222 1.00 25.00 C ATOM 143 C CYS A 11 -8.370 -2.509 -5.354 1.00 25.00 C ATOM 144 O CYS A 11 -8.689 -3.286 -6.253 1.00 25.00 O ATOM 145 CB CYS A 11 -6.058 -2.392 -4.418 1.00 25.00 C ATOM 146 SG CYS A 11 -5.372 -2.771 -6.061 1.00 25.00 S ATOM 0 H CYS A 11 -7.238 -4.829 -5.129 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.831 -2.588 -3.266 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -6.083 -1.311 -4.280 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.398 -2.796 -3.651 1.00 25.00 H new ATOM 151 N SER A 12 -8.808 -1.267 -5.284 1.00 25.00 N ATOM 152 CA SER A 12 -9.737 -0.695 -6.254 1.00 25.00 C ATOM 153 C SER A 12 -9.080 0.509 -6.912 1.00 25.00 C ATOM 154 O SER A 12 -8.066 1.020 -6.421 1.00 25.00 O ATOM 155 CB SER A 12 -11.017 -0.262 -5.534 1.00 25.00 C ATOM 156 OG SER A 12 -12.004 0.170 -6.455 1.00 25.00 O ATOM 0 H SER A 12 -8.530 -0.617 -4.549 1.00 25.00 H new ATOM 0 HA SER A 12 -9.989 -1.434 -7.015 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.405 -1.093 -4.945 1.00 25.00 H new ATOM 0 HB3 SER A 12 -10.790 0.544 -4.836 1.00 25.00 H new ATOM 0 HG SER A 12 -12.811 0.439 -5.968 1.00 25.00 H new ATOM 162 N LEU A 13 -9.688 0.988 -7.982 1.00 25.00 N ATOM 163 CA LEU A 13 -9.193 2.150 -8.718 1.00 25.00 C ATOM 164 C LEU A 13 -9.030 3.377 -7.802 1.00 25.00 C ATOM 165 O LEU A 13 -8.120 4.182 -7.985 1.00 25.00 O ATOM 166 CB LEU A 13 -10.135 2.471 -9.896 1.00 25.00 C ATOM 167 CG LEU A 13 -11.585 2.928 -9.641 1.00 25.00 C ATOM 168 CD1 LEU A 13 -12.013 3.861 -10.764 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.559 1.749 -9.570 1.00 25.00 C ATOM 0 H LEU A 13 -10.541 0.585 -8.370 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.206 1.904 -9.109 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.653 3.248 -10.490 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.185 1.578 -10.520 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.611 3.437 -8.678 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -13.038 4.190 -10.593 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.353 4.728 -10.788 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -11.955 3.334 -11.717 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.568 2.121 -9.389 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.538 1.202 -10.513 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.266 1.084 -8.758 1.00 25.00 H new ATOM 181 N TYR A 14 -9.883 3.476 -6.792 1.00 25.00 N ATOM 182 CA TYR A 14 -9.825 4.585 -5.840 1.00 25.00 C ATOM 183 C TYR A 14 -8.486 4.590 -5.108 1.00 25.00 C ATOM 184 O TYR A 14 -7.866 5.626 -4.929 1.00 25.00 O ATOM 185 CB TYR A 14 -10.967 4.451 -4.829 1.00 25.00 C ATOM 186 CG TYR A 14 -11.164 5.683 -3.970 1.00 25.00 C ATOM 187 CD1 TYR A 14 -10.440 5.854 -2.764 1.00 25.00 C ATOM 188 CD2 TYR A 14 -12.082 6.686 -4.347 1.00 25.00 C ATOM 189 CE1 TYR A 14 -10.638 7.002 -1.953 1.00 25.00 C ATOM 190 CE2 TYR A 14 -12.280 7.836 -3.537 1.00 25.00 C ATOM 191 CZ TYR A 14 -11.562 7.981 -2.348 1.00 25.00 C ATOM 192 OH TYR A 14 -11.772 9.083 -1.568 1.00 25.00 O ATOM 0 H TYR A 14 -10.626 2.802 -6.607 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.927 5.523 -6.385 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -11.893 4.240 -5.365 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.771 3.595 -4.183 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -9.729 5.101 -2.458 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -12.642 6.578 -5.264 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -10.080 7.121 -1.036 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.984 8.597 -3.840 1.00 25.00 H new ATOM 0 HH TYR A 14 -12.443 9.659 -1.990 1.00 25.00 H new ATOM 202 N GLN A 15 -8.027 3.414 -4.707 1.00 25.00 N ATOM 203 CA GLN A 15 -6.737 3.304 -4.030 1.00 25.00 C ATOM 204 C GLN A 15 -5.621 3.514 -5.036 1.00 25.00 C ATOM 205 O GLN A 15 -4.658 4.205 -4.751 1.00 25.00 O ATOM 206 CB GLN A 15 -6.585 1.939 -3.350 1.00 25.00 C ATOM 207 CG GLN A 15 -7.505 1.744 -2.143 1.00 25.00 C ATOM 208 CD GLN A 15 -7.247 2.765 -1.047 1.00 25.00 C ATOM 209 OE1 GLN A 15 -6.115 3.121 -0.770 1.00 25.00 O ATOM 210 NE2 GLN A 15 -8.298 3.246 -0.432 1.00 25.00 N ATOM 0 H GLN A 15 -8.519 2.530 -4.835 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.682 4.070 -3.257 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -6.788 1.155 -4.080 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.550 1.816 -3.030 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -8.544 1.816 -2.466 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.365 0.740 -1.741 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.231 2.925 -0.690 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -8.184 3.942 0.305 1.00 25.00 H new ATOM 219 N LEU A 16 -5.766 2.975 -6.240 1.00 25.00 N ATOM 220 CA LEU A 16 -4.731 3.165 -7.262 1.00 25.00 C ATOM 221 C LEU A 16 -4.449 4.635 -7.556 1.00 25.00 C ATOM 222 O LEU A 16 -3.305 5.015 -7.774 1.00 25.00 O ATOM 223 CB LEU A 16 -5.087 2.470 -8.575 1.00 25.00 C ATOM 224 CG LEU A 16 -4.529 1.054 -8.740 1.00 25.00 C ATOM 225 CD1 LEU A 16 -5.293 0.048 -7.925 1.00 25.00 C ATOM 226 CD2 LEU A 16 -4.583 0.652 -10.190 1.00 25.00 C ATOM 0 H LEU A 16 -6.567 2.416 -6.533 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.834 2.714 -6.839 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.173 2.427 -8.661 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -4.726 3.083 -9.401 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.499 1.067 -8.385 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -4.862 -0.942 -8.073 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -5.235 0.315 -6.870 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -6.336 0.041 -8.241 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -4.185 -0.356 -10.303 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -5.616 0.675 -10.536 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -3.987 1.346 -10.782 1.00 25.00 H new ATOM 238 N GLU A 17 -5.472 5.472 -7.527 1.00 25.00 N ATOM 239 CA GLU A 17 -5.257 6.904 -7.731 1.00 25.00 C ATOM 240 C GLU A 17 -4.357 7.508 -6.641 1.00 25.00 C ATOM 241 O GLU A 17 -3.574 8.411 -6.915 1.00 25.00 O ATOM 242 CB GLU A 17 -6.594 7.658 -7.784 1.00 25.00 C ATOM 243 CG GLU A 17 -7.340 7.402 -9.088 1.00 25.00 C ATOM 244 CD GLU A 17 -8.591 8.221 -9.215 1.00 25.00 C ATOM 245 OE1 GLU A 17 -9.248 8.591 -8.281 1.00 25.00 O ATOM 246 OE2 GLU A 17 -8.916 8.466 -10.449 1.00 25.00 O ATOM 0 H GLU A 17 -6.442 5.198 -7.368 1.00 25.00 H new ATOM 0 HA GLU A 17 -4.749 7.016 -8.689 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.217 7.352 -6.943 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.412 8.727 -7.674 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -6.681 7.622 -9.927 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -7.596 6.344 -9.153 1.00 25.00 H new ATOM 254 N ASN A 18 -4.405 6.967 -5.428 1.00 25.00 N ATOM 255 CA ASN A 18 -3.558 7.473 -4.340 1.00 25.00 C ATOM 256 C ASN A 18 -2.102 7.079 -4.578 1.00 25.00 C ATOM 257 O ASN A 18 -1.199 7.630 -3.973 1.00 25.00 O ATOM 258 CB ASN A 18 -4.027 6.931 -2.975 1.00 25.00 C ATOM 259 CG ASN A 18 -5.247 7.657 -2.451 1.00 25.00 C ATOM 260 OD1 ASN A 18 -5.132 8.632 -1.733 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.414 7.183 -2.801 1.00 25.00 N ATOM 0 H ASN A 18 -5.011 6.188 -5.170 1.00 25.00 H new ATOM 0 HA ASN A 18 -3.641 8.560 -4.327 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.252 5.869 -3.068 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.216 7.023 -2.253 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.267 7.633 -2.470 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.471 6.363 -3.405 1.00 25.00 H new ATOM 268 N TYR A 19 -1.889 6.151 -5.501 1.00 25.00 N ATOM 269 CA TYR A 19 -0.548 5.704 -5.860 1.00 25.00 C ATOM 270 C TYR A 19 -0.106 6.337 -7.175 1.00 25.00 C ATOM 271 O TYR A 19 0.932 5.975 -7.723 1.00 25.00 O ATOM 272 CB TYR A 19 -0.520 4.181 -5.996 1.00 25.00 C ATOM 273 CG TYR A 19 -1.170 3.442 -4.849 1.00 25.00 C ATOM 274 CD1 TYR A 19 -1.012 3.872 -3.509 1.00 25.00 C ATOM 275 CD2 TYR A 19 -1.967 2.307 -5.097 1.00 25.00 C ATOM 276 CE1 TYR A 19 -1.663 3.187 -2.449 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.611 1.623 -4.039 1.00 25.00 C ATOM 278 CZ TYR A 19 -2.465 2.080 -2.729 1.00 25.00 C ATOM 279 OH TYR A 19 -3.123 1.425 -1.723 1.00 25.00 O ATOM 0 H TYR A 19 -2.635 5.688 -6.020 1.00 25.00 H new ATOM 0 HA TYR A 19 0.137 6.011 -5.070 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.020 3.901 -6.923 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.516 3.855 -6.082 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -0.391 4.728 -3.291 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.088 1.954 -6.110 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.538 3.522 -1.430 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.213 0.750 -4.245 1.00 25.00 H new ATOM 0 HH TYR A 19 -3.636 0.679 -2.099 1.00 25.00 H new ATOM 337 N VAL B 2 -12.334 -3.258 -12.691 1.00 25.00 N ATOM 338 CA VAL B 2 -12.793 -4.187 -11.664 1.00 25.00 C ATOM 339 C VAL B 2 -11.709 -4.342 -10.610 1.00 25.00 C ATOM 340 O VAL B 2 -10.538 -4.541 -10.931 1.00 25.00 O ATOM 341 CB VAL B 2 -13.128 -5.575 -12.259 1.00 25.00 C ATOM 342 CG1 VAL B 2 -13.631 -6.533 -11.165 1.00 25.00 C ATOM 343 CG2 VAL B 2 -14.186 -5.444 -13.361 1.00 25.00 C ATOM 0 HA VAL B 2 -13.702 -3.781 -11.221 1.00 25.00 H new ATOM 0 HB VAL B 2 -12.215 -5.986 -12.689 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -13.860 -7.502 -11.608 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -12.859 -6.654 -10.405 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -14.530 -6.122 -10.707 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -14.410 -6.430 -13.769 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -15.094 -5.009 -12.944 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -13.807 -4.800 -14.155 1.00 25.00 H new ATOM 353 N ASN B 3 -12.106 -4.262 -9.349 1.00 25.00 N ATOM 354 CA ASN B 3 -11.186 -4.454 -8.229 1.00 25.00 C ATOM 355 C ASN B 3 -10.794 -5.931 -8.179 1.00 25.00 C ATOM 356 O ASN B 3 -11.646 -6.810 -8.227 1.00 25.00 O ATOM 357 CB ASN B 3 -11.825 -3.989 -6.904 1.00 25.00 C ATOM 358 CG ASN B 3 -13.044 -4.798 -6.516 1.00 25.00 C ATOM 359 OD1 ASN B 3 -12.960 -5.725 -5.747 1.00 25.00 O ATOM 360 ND2 ASN B 3 -14.199 -4.396 -7.003 1.00 25.00 N ATOM 0 H ASN B 3 -13.067 -4.064 -9.070 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.291 -3.848 -8.372 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.084 -4.055 -6.107 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -12.106 -2.939 -6.992 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -15.060 -4.872 -6.732 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -14.233 -3.609 -7.651 1.00 25.00 H new ATOM 367 N GLN B 4 -9.495 -6.194 -8.175 1.00 25.00 N ATOM 368 CA GLN B 4 -8.966 -7.556 -8.272 1.00 25.00 C ATOM 369 C GLN B 4 -7.504 -7.514 -7.859 1.00 25.00 C ATOM 370 O GLN B 4 -6.944 -6.430 -7.676 1.00 25.00 O ATOM 371 CB GLN B 4 -9.077 -8.072 -9.724 1.00 25.00 C ATOM 372 CG GLN B 4 -8.244 -7.275 -10.737 1.00 25.00 C ATOM 373 CD GLN B 4 -8.615 -7.587 -12.170 1.00 25.00 C ATOM 374 OE1 GLN B 4 -8.023 -8.444 -12.808 1.00 25.00 O ATOM 375 NE2 GLN B 4 -9.586 -6.888 -12.681 1.00 25.00 N ATOM 0 H GLN B 4 -8.776 -5.474 -8.105 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.534 -8.226 -7.626 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.763 -9.115 -9.752 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.123 -8.045 -10.029 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.380 -6.209 -10.554 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.187 -7.493 -10.584 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -10.057 -6.181 -12.117 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.876 -7.047 -13.646 1.00 25.00 H new ATOM 384 N HIS B 5 -6.866 -8.671 -7.770 1.00 25.00 N ATOM 385 CA HIS B 5 -5.430 -8.715 -7.493 1.00 25.00 C ATOM 386 C HIS B 5 -4.693 -8.293 -8.755 1.00 25.00 C ATOM 387 O HIS B 5 -4.984 -8.782 -9.844 1.00 25.00 O ATOM 388 CB HIS B 5 -4.987 -10.120 -7.086 1.00 25.00 C ATOM 389 CG HIS B 5 -5.490 -10.536 -5.746 1.00 25.00 C ATOM 390 ND1 HIS B 5 -4.902 -10.139 -4.545 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.542 -11.311 -5.372 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.601 -10.642 -3.537 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.573 -11.369 -4.013 1.00 25.00 N ATOM 0 H HIS B 5 -7.308 -9.583 -7.883 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.202 -8.043 -6.666 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.335 -10.833 -7.833 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.898 -10.164 -7.086 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -4.069 -9.556 -4.457 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.236 -11.798 -6.041 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.398 -10.476 -2.489 1.00 25.00 H new ATOM 402 N LEU B 6 -3.752 -7.377 -8.611 1.00 25.00 N ATOM 403 CA LEU B 6 -2.984 -6.856 -9.738 1.00 25.00 C ATOM 404 C LEU B 6 -1.544 -6.763 -9.299 1.00 25.00 C ATOM 405 O LEU B 6 -1.275 -6.386 -8.175 1.00 25.00 O ATOM 406 CB LEU B 6 -3.493 -5.461 -10.118 1.00 25.00 C ATOM 407 CG LEU B 6 -4.867 -5.425 -10.795 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.535 -4.078 -10.552 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.735 -5.701 -12.291 1.00 25.00 C ATOM 0 H LEU B 6 -3.495 -6.971 -7.711 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.087 -7.510 -10.604 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.535 -4.850 -9.216 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.766 -4.997 -10.784 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.492 -6.205 -10.361 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.511 -4.063 -11.037 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.660 -3.922 -9.481 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.913 -3.284 -10.964 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.721 -5.671 -12.755 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.097 -4.943 -12.746 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.293 -6.686 -12.442 1.00 25.00 H new ATOM 421 N CYS B 7 -0.620 -7.093 -10.186 1.00 25.00 N ATOM 422 CA CYS B 7 0.802 -7.011 -9.867 1.00 25.00 C ATOM 423 C CYS B 7 1.630 -6.811 -11.139 1.00 25.00 C ATOM 424 O CYS B 7 1.103 -6.948 -12.249 1.00 25.00 O ATOM 425 CB CYS B 7 1.254 -8.277 -9.126 1.00 25.00 C ATOM 426 SG CYS B 7 2.561 -7.950 -7.891 1.00 25.00 S ATOM 0 H CYS B 7 -0.824 -7.420 -11.130 1.00 25.00 H new ATOM 0 HA CYS B 7 0.961 -6.151 -9.217 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.395 -8.727 -8.628 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.620 -9.005 -9.850 1.00 25.00 H new ATOM 431 N GLY B 8 2.902 -6.470 -10.969 1.00 25.00 N ATOM 432 CA GLY B 8 3.806 -6.295 -12.102 1.00 25.00 C ATOM 433 C GLY B 8 3.293 -5.355 -13.181 1.00 25.00 C ATOM 434 O GLY B 8 2.654 -4.339 -12.900 1.00 25.00 O ATOM 0 H GLY B 8 3.332 -6.309 -10.058 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.760 -5.918 -11.734 1.00 25.00 H new ATOM 0 HA3 GLY B 8 4.000 -7.270 -12.550 1.00 25.00 H new ATOM 438 N SER B 9 3.526 -5.726 -14.433 1.00 25.00 N ATOM 439 CA SER B 9 3.074 -4.934 -15.573 1.00 25.00 C ATOM 440 C SER B 9 1.551 -4.792 -15.602 1.00 25.00 C ATOM 441 O SER B 9 1.034 -3.794 -16.068 1.00 25.00 O ATOM 442 CB SER B 9 3.558 -5.584 -16.867 1.00 25.00 C ATOM 443 OG SER B 9 4.902 -5.994 -16.719 1.00 25.00 O ATOM 0 H SER B 9 4.029 -6.576 -14.687 1.00 25.00 H new ATOM 0 HA SER B 9 3.496 -3.934 -15.475 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.931 -6.441 -17.112 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.471 -4.879 -17.694 1.00 25.00 H new ATOM 0 HG SER B 9 5.210 -6.412 -17.550 1.00 25.00 H new ATOM 449 N HIS B 10 0.826 -5.762 -15.057 1.00 25.00 N ATOM 450 CA HIS B 10 -0.621 -5.656 -14.971 1.00 25.00 C ATOM 451 C HIS B 10 -1.020 -4.546 -13.994 1.00 25.00 C ATOM 452 O HIS B 10 -1.954 -3.797 -14.265 1.00 25.00 O ATOM 453 CB HIS B 10 -1.257 -6.979 -14.562 1.00 25.00 C ATOM 454 CG HIS B 10 -2.623 -7.157 -15.134 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.425 -8.282 -14.933 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.355 -6.349 -15.938 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.562 -8.112 -15.596 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.537 -6.958 -16.202 1.00 25.00 N ATOM 0 H HIS B 10 1.215 -6.623 -14.672 1.00 25.00 H new ATOM 0 HA HIS B 10 -0.993 -5.402 -15.964 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.620 -7.801 -14.889 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.312 -7.031 -13.475 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.048 -5.381 -16.307 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.379 -8.818 -15.628 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.285 -6.576 -16.781 1.00 25.00 H new ATOM 467 N LEU B 11 -0.269 -4.394 -12.906 1.00 25.00 N ATOM 468 CA LEU B 11 -0.471 -3.264 -11.989 1.00 25.00 C ATOM 469 C LEU B 11 -0.171 -1.959 -12.705 1.00 25.00 C ATOM 470 O LEU B 11 -0.933 -1.009 -12.600 1.00 25.00 O ATOM 471 CB LEU B 11 0.438 -3.348 -10.760 1.00 25.00 C ATOM 472 CG LEU B 11 -0.291 -3.338 -9.412 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.739 -3.354 -8.287 1.00 25.00 C ATOM 474 CD2 LEU B 11 -1.216 -2.125 -9.269 1.00 25.00 C ATOM 0 H LEU B 11 0.480 -5.031 -12.635 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.510 -3.304 -11.661 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.032 -4.260 -10.828 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.135 -2.511 -10.785 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.919 -4.227 -9.356 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.227 -3.347 -7.325 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.350 -4.253 -8.366 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.377 -2.474 -8.365 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.712 -2.158 -8.299 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.630 -1.209 -9.345 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.965 -2.143 -10.061 1.00 25.00 H new ATOM 486 N VAL B 12 0.928 -1.920 -13.451 1.00 25.00 N ATOM 487 CA VAL B 12 1.301 -0.708 -14.199 1.00 25.00 C ATOM 488 C VAL B 12 0.205 -0.340 -15.208 1.00 25.00 C ATOM 489 O VAL B 12 -0.180 0.818 -15.310 1.00 25.00 O ATOM 490 CB VAL B 12 2.671 -0.897 -14.938 1.00 25.00 C ATOM 491 CG1 VAL B 12 3.031 0.338 -15.768 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.800 -1.166 -13.921 1.00 25.00 C ATOM 0 H VAL B 12 1.575 -2.701 -13.558 1.00 25.00 H new ATOM 0 HA VAL B 12 1.409 0.105 -13.482 1.00 25.00 H new ATOM 0 HB VAL B 12 2.565 -1.752 -15.606 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.986 0.175 -16.268 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.256 0.513 -16.514 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.107 1.206 -15.114 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.744 -1.295 -14.451 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.881 -0.322 -13.236 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.574 -2.071 -13.357 1.00 25.00 H new ATOM 502 N GLU B 13 -0.332 -1.324 -15.914 1.00 25.00 N ATOM 503 CA GLU B 13 -1.416 -1.084 -16.869 1.00 25.00 C ATOM 504 C GLU B 13 -2.642 -0.538 -16.159 1.00 25.00 C ATOM 505 O GLU B 13 -3.262 0.394 -16.633 1.00 25.00 O ATOM 506 CB GLU B 13 -1.801 -2.382 -17.575 1.00 25.00 C ATOM 507 CG GLU B 13 -0.926 -2.696 -18.762 1.00 25.00 C ATOM 508 CD GLU B 13 -1.287 -3.996 -19.409 1.00 25.00 C ATOM 509 OE1 GLU B 13 -1.714 -4.102 -20.514 1.00 25.00 O ATOM 510 OE2 GLU B 13 -1.116 -5.018 -18.646 1.00 25.00 O ATOM 0 H GLU B 13 -0.038 -2.298 -15.847 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.061 -0.357 -17.599 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.745 -3.205 -16.863 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.838 -2.315 -17.904 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.010 -1.893 -19.494 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.116 -2.729 -18.443 1.00 25.00 H new ATOM 518 N ALA B 14 -2.989 -1.110 -15.019 1.00 25.00 N ATOM 519 CA ALA B 14 -4.148 -0.636 -14.273 1.00 25.00 C ATOM 520 C ALA B 14 -3.938 0.807 -13.820 1.00 25.00 C ATOM 521 O ALA B 14 -4.845 1.621 -13.927 1.00 25.00 O ATOM 522 CB ALA B 14 -4.405 -1.541 -13.090 1.00 25.00 C ATOM 0 H ALA B 14 -2.494 -1.893 -14.592 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.022 -0.660 -14.924 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.273 -1.180 -12.538 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.595 -2.555 -13.442 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.533 -1.541 -12.436 1.00 25.00 H new ATOM 528 N LEU B 15 -2.739 1.125 -13.345 1.00 25.00 N ATOM 529 CA LEU B 15 -2.424 2.488 -12.910 1.00 25.00 C ATOM 530 C LEU B 15 -2.481 3.460 -14.091 1.00 25.00 C ATOM 531 O LEU B 15 -2.937 4.592 -13.961 1.00 25.00 O ATOM 532 CB LEU B 15 -1.049 2.531 -12.247 1.00 25.00 C ATOM 533 CG LEU B 15 -1.045 2.981 -10.779 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.362 2.816 -10.228 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.488 4.439 -10.639 1.00 25.00 C ATOM 0 H LEU B 15 -1.969 0.463 -13.250 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.171 2.796 -12.179 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.603 1.538 -12.307 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.409 3.203 -12.818 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.751 2.367 -10.220 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.384 3.131 -9.185 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.659 1.770 -10.297 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.053 3.429 -10.807 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.474 4.724 -9.587 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.808 5.081 -11.199 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.499 4.551 -11.032 1.00 25.00 H new ATOM 547 N TYR B 16 -2.078 2.994 -15.262 1.00 25.00 N ATOM 548 CA TYR B 16 -2.172 3.806 -16.472 1.00 25.00 C ATOM 549 C TYR B 16 -3.625 4.050 -16.857 1.00 25.00 C ATOM 550 O TYR B 16 -3.999 5.154 -17.223 1.00 25.00 O ATOM 551 CB TYR B 16 -1.455 3.124 -17.635 1.00 25.00 C ATOM 552 CG TYR B 16 -1.664 3.849 -18.941 1.00 25.00 C ATOM 553 CD1 TYR B 16 -1.017 5.077 -19.194 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.535 3.330 -19.919 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.236 5.771 -20.411 1.00 25.00 C ATOM 556 CE2 TYR B 16 -2.746 4.021 -21.140 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.095 5.237 -21.369 1.00 25.00 C ATOM 558 OH TYR B 16 -2.306 5.914 -22.544 1.00 25.00 O ATOM 0 H TYR B 16 -1.684 2.064 -15.404 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.695 4.763 -16.261 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.388 3.069 -17.419 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.814 2.099 -17.729 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.349 5.492 -18.454 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.047 2.397 -19.737 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.738 6.712 -20.595 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.406 3.610 -21.889 1.00 25.00 H new ATOM 0 HH TYR B 16 -2.930 5.408 -23.105 1.00 25.00 H new ATOM 568 N LEU B 17 -4.463 3.033 -16.771 1.00 25.00 N ATOM 569 CA LEU B 17 -5.862 3.175 -17.172 1.00 25.00 C ATOM 570 C LEU B 17 -6.592 4.127 -16.231 1.00 25.00 C ATOM 571 O LEU B 17 -7.381 4.954 -16.667 1.00 25.00 O ATOM 572 CB LEU B 17 -6.545 1.796 -17.187 1.00 25.00 C ATOM 573 CG LEU B 17 -6.029 0.842 -18.288 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.369 -0.611 -17.951 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.606 1.200 -19.650 1.00 25.00 C ATOM 0 H LEU B 17 -4.208 2.106 -16.431 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.901 3.595 -18.177 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.402 1.322 -16.216 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.618 1.936 -17.318 1.00 25.00 H new ATOM 0 HG LEU B 17 -4.946 0.955 -18.332 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -5.996 -1.264 -18.740 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -5.903 -0.883 -17.004 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.450 -0.722 -17.869 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.222 0.509 -20.401 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.693 1.130 -19.614 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.316 2.218 -19.912 1.00 25.00 H new ATOM 587 N VAL B 18 -6.324 4.019 -14.939 1.00 25.00 N ATOM 588 CA VAL B 18 -7.009 4.855 -13.962 1.00 25.00 C ATOM 589 C VAL B 18 -6.448 6.285 -13.850 1.00 25.00 C ATOM 590 O VAL B 18 -7.199 7.225 -13.576 1.00 25.00 O ATOM 591 CB VAL B 18 -7.043 4.164 -12.561 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.668 4.028 -11.970 1.00 25.00 C ATOM 593 CG2 VAL B 18 -7.930 4.924 -11.590 1.00 25.00 C ATOM 0 H VAL B 18 -5.645 3.368 -14.544 1.00 25.00 H new ATOM 0 HA VAL B 18 -8.027 4.965 -14.336 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.455 3.168 -12.720 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.737 3.543 -10.996 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.045 3.426 -12.632 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.223 5.016 -11.852 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -7.932 4.417 -10.625 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.549 5.938 -11.466 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -8.947 4.964 -11.981 1.00 25.00 H new ATOM 603 N CYS B 19 -5.145 6.465 -14.053 1.00 25.00 N ATOM 604 CA CYS B 19 -4.520 7.785 -13.894 1.00 25.00 C ATOM 605 C CYS B 19 -3.783 8.306 -15.127 1.00 25.00 C ATOM 606 O CYS B 19 -3.928 9.464 -15.476 1.00 25.00 O ATOM 607 CB CYS B 19 -3.536 7.764 -12.729 1.00 25.00 C ATOM 608 SG CYS B 19 -3.386 9.403 -11.947 1.00 25.00 S ATOM 0 H CYS B 19 -4.501 5.722 -14.326 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.354 8.464 -13.714 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.864 7.035 -11.988 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.558 7.439 -13.084 1.00 25.00 H new ATOM 0 HG CYS B 19 -2.541 9.338 -10.961 1.00 25.00 H new ATOM 613 N GLY B 20 -3.021 7.460 -15.803 1.00 25.00 N ATOM 614 CA GLY B 20 -2.281 7.904 -16.976 1.00 25.00 C ATOM 615 C GLY B 20 -3.173 8.460 -18.070 1.00 25.00 C ATOM 616 O GLY B 20 -2.871 9.493 -18.646 1.00 25.00 O ATOM 0 H GLY B 20 -2.899 6.476 -15.565 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.564 8.669 -16.677 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.707 7.067 -17.374 1.00 25.00 H new