USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -47:sc= 0.4 USER MOD Single : A 9 SER OG : rot -10:sc= 0.416 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.19! C(o=-1.2!,f=-2.4!) USER MOD Single : A 18 ASN : amide:sc= -0.483 X(o=-0.48,f=-0.32) USER MOD Single : A 19 TYR OH : rot -30:sc= -3.12! USER MOD Single : B 4 GLN : amide:sc= -0.421 X(o=-0.42,f=-0.44) USER MOD Single : B 5 HIS : no HD1:sc= -0.625 X(o=-0.62,f=-0.87!) USER MOD Single : B 9 SER OG : rot -16:sc= 0.92 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0463 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.373 4.601 1.328 1.00 0.00 N ATOM 11 CA ILE A 2 -4.028 4.245 0.795 1.00 0.00 C ATOM 12 C ILE A 2 -3.905 4.740 -0.647 1.00 0.00 C ATOM 13 O ILE A 2 -2.923 5.350 -1.021 1.00 0.00 O ATOM 14 CB ILE A 2 -3.851 2.726 0.842 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.412 2.360 0.433 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.861 2.065 -0.099 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.301 2.197 -1.089 1.00 0.00 C ATOM 0 HA ILE A 2 -3.255 4.716 1.402 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.028 2.366 1.856 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.725 3.136 0.771 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.114 1.434 0.925 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.735 0.983 -0.066 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.873 2.322 0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.695 2.418 -1.117 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.276 1.939 -1.353 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.972 1.404 -1.420 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.577 3.132 -1.576 1.00 0.00 H new ATOM 29 N VAL A 3 -4.894 4.489 -1.461 1.00 0.00 N ATOM 30 CA VAL A 3 -4.828 4.951 -2.877 1.00 0.00 C ATOM 31 C VAL A 3 -4.557 6.455 -2.905 1.00 0.00 C ATOM 32 O VAL A 3 -3.758 6.938 -3.682 1.00 0.00 O ATOM 33 CB VAL A 3 -6.159 4.659 -3.573 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.216 5.407 -4.907 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.280 3.156 -3.829 1.00 0.00 C ATOM 0 H VAL A 3 -5.744 3.985 -1.207 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.026 4.425 -3.396 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.980 4.989 -2.937 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.165 5.198 -5.401 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.129 6.479 -4.727 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.395 5.078 -5.544 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.228 2.947 -4.325 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.458 2.828 -4.465 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.241 2.621 -2.880 1.00 0.00 H new ATOM 45 N GLU A 4 -5.219 7.199 -2.065 1.00 0.00 N ATOM 46 CA GLU A 4 -5.000 8.672 -2.044 1.00 0.00 C ATOM 47 C GLU A 4 -3.602 8.976 -1.499 1.00 0.00 C ATOM 48 O GLU A 4 -2.760 9.515 -2.187 1.00 0.00 O ATOM 49 CB GLU A 4 -6.051 9.329 -1.147 1.00 0.00 C ATOM 50 CG GLU A 4 -7.288 9.680 -1.977 1.00 0.00 C ATOM 51 CD GLU A 4 -8.173 8.442 -2.127 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.969 8.195 -1.236 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.041 7.760 -3.130 1.00 0.00 O ATOM 0 H GLU A 4 -5.902 6.851 -1.392 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.086 9.066 -3.057 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.324 8.654 -0.336 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.641 10.229 -0.688 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.846 10.482 -1.495 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.988 10.046 -2.959 1.00 0.00 H new ATOM 60 N GLN A 5 -3.348 8.633 -0.267 1.00 0.00 N ATOM 61 CA GLN A 5 -2.005 8.906 0.323 1.00 0.00 C ATOM 62 C GLN A 5 -0.910 8.378 -0.608 1.00 0.00 C ATOM 63 O GLN A 5 0.189 8.896 -0.642 1.00 0.00 O ATOM 64 CB GLN A 5 -1.893 8.211 1.682 1.00 0.00 C ATOM 65 CG GLN A 5 -3.096 8.587 2.551 1.00 0.00 C ATOM 66 CD GLN A 5 -2.619 9.397 3.758 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.739 8.957 4.885 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.081 10.571 3.569 1.00 0.00 N ATOM 0 H GLN A 5 -4.012 8.175 0.358 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.883 9.982 0.450 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.853 7.130 1.547 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.968 8.505 2.177 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.811 9.168 1.969 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.613 7.687 2.885 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.981 10.940 2.623 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.761 11.120 4.367 1.00 0.00 H new ATOM 77 N CYS A 6 -1.196 7.350 -1.359 1.00 0.00 N ATOM 78 CA CYS A 6 -0.169 6.790 -2.280 1.00 0.00 C ATOM 79 C CYS A 6 -0.276 7.473 -3.644 1.00 0.00 C ATOM 80 O CYS A 6 0.713 7.820 -4.257 1.00 0.00 O ATOM 81 CB CYS A 6 -0.406 5.289 -2.448 1.00 0.00 C ATOM 82 SG CYS A 6 0.291 4.394 -1.037 1.00 0.00 S ATOM 0 H CYS A 6 -2.098 6.874 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 6 0.824 6.963 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.474 5.087 -2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.053 4.941 -3.373 1.00 0.00 H new ATOM 87 N CYS A 7 -1.473 7.655 -4.130 1.00 0.00 N ATOM 88 CA CYS A 7 -1.647 8.300 -5.460 1.00 0.00 C ATOM 89 C CYS A 7 -1.650 9.824 -5.310 1.00 0.00 C ATOM 90 O CYS A 7 -0.909 10.521 -5.974 1.00 0.00 O ATOM 91 CB CYS A 7 -2.967 7.836 -6.074 1.00 0.00 C ATOM 92 SG CYS A 7 -3.191 8.619 -7.690 1.00 0.00 S ATOM 0 H CYS A 7 -2.338 7.384 -3.662 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.820 8.015 -6.111 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.969 6.751 -6.181 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.797 8.093 -5.416 1.00 0.00 H new ATOM 97 N THR A 8 -2.476 10.351 -4.447 1.00 0.00 N ATOM 98 CA THR A 8 -2.513 11.833 -4.269 1.00 0.00 C ATOM 99 C THR A 8 -1.414 12.262 -3.291 1.00 0.00 C ATOM 100 O THR A 8 -1.392 13.382 -2.821 1.00 0.00 O ATOM 101 CB THR A 8 -3.887 12.258 -3.731 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.012 13.670 -3.831 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.041 11.837 -2.266 1.00 0.00 C ATOM 0 H THR A 8 -3.123 9.824 -3.860 1.00 0.00 H new ATOM 0 HA THR A 8 -2.344 12.316 -5.232 1.00 0.00 H new ATOM 0 HB THR A 8 -4.664 11.772 -4.320 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.200 14.096 -3.484 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.020 12.146 -1.900 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.949 10.754 -2.187 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.264 12.312 -1.667 1.00 0.00 H new ATOM 111 N SER A 9 -0.501 11.379 -2.986 1.00 0.00 N ATOM 112 CA SER A 9 0.598 11.730 -2.044 1.00 0.00 C ATOM 113 C SER A 9 1.651 10.621 -2.069 1.00 0.00 C ATOM 114 O SER A 9 1.569 9.692 -2.848 1.00 0.00 O ATOM 115 CB SER A 9 0.037 11.865 -0.627 1.00 0.00 C ATOM 116 OG SER A 9 -0.889 12.942 -0.588 1.00 0.00 O ATOM 0 H SER A 9 -0.470 10.427 -3.351 1.00 0.00 H new ATOM 0 HA SER A 9 1.049 12.676 -2.345 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.453 10.938 -0.328 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.846 12.041 0.082 1.00 0.00 H new ATOM 0 HG SER A 9 -0.836 13.449 -1.425 1.00 0.00 H new ATOM 122 N ILE A 10 2.638 10.706 -1.222 1.00 0.00 N ATOM 123 CA ILE A 10 3.691 9.654 -1.200 1.00 0.00 C ATOM 124 C ILE A 10 3.478 8.753 0.016 1.00 0.00 C ATOM 125 O ILE A 10 3.109 9.210 1.080 1.00 0.00 O ATOM 126 CB ILE A 10 5.066 10.312 -1.109 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.369 11.035 -2.426 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.126 9.241 -0.839 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.808 10.025 -3.485 1.00 0.00 C ATOM 0 H ILE A 10 2.761 11.458 -0.544 1.00 0.00 H new ATOM 0 HA ILE A 10 3.633 9.059 -2.112 1.00 0.00 H new ATOM 0 HB ILE A 10 5.077 11.035 -0.294 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.484 11.572 -2.768 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.152 11.777 -2.272 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.108 9.709 -0.774 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.902 8.736 0.101 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.124 8.514 -1.651 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.022 10.546 -4.418 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.705 9.508 -3.145 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.011 9.300 -3.649 1.00 0.00 H new ATOM 141 N CYS A 11 3.706 7.476 -0.126 1.00 0.00 N ATOM 142 CA CYS A 11 3.512 6.560 1.032 1.00 0.00 C ATOM 143 C CYS A 11 4.714 5.621 1.156 1.00 0.00 C ATOM 144 O CYS A 11 5.546 5.541 0.274 1.00 0.00 O ATOM 145 CB CYS A 11 2.237 5.737 0.831 1.00 0.00 C ATOM 146 SG CYS A 11 2.172 5.111 -0.864 1.00 0.00 S ATOM 0 H CYS A 11 4.017 7.030 -0.989 1.00 0.00 H new ATOM 0 HA CYS A 11 3.421 7.150 1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.215 4.906 1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.360 6.352 1.035 1.00 0.00 H new ATOM 151 N SER A 12 4.810 4.912 2.247 1.00 0.00 N ATOM 152 CA SER A 12 5.958 3.981 2.432 1.00 0.00 C ATOM 153 C SER A 12 5.519 2.556 2.105 1.00 0.00 C ATOM 154 O SER A 12 4.348 2.229 2.141 1.00 0.00 O ATOM 155 CB SER A 12 6.442 4.047 3.881 1.00 0.00 C ATOM 156 OG SER A 12 7.843 3.813 3.917 1.00 0.00 O ATOM 0 H SER A 12 4.143 4.937 3.018 1.00 0.00 H new ATOM 0 HA SER A 12 6.770 4.271 1.765 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.213 5.023 4.309 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.921 3.304 4.485 1.00 0.00 H new ATOM 0 HG SER A 12 8.158 3.856 4.844 1.00 0.00 H new ATOM 162 N LEU A 13 6.451 1.705 1.783 1.00 0.00 N ATOM 163 CA LEU A 13 6.094 0.301 1.448 1.00 0.00 C ATOM 164 C LEU A 13 5.261 -0.298 2.579 1.00 0.00 C ATOM 165 O LEU A 13 4.232 -0.902 2.351 1.00 0.00 O ATOM 166 CB LEU A 13 7.368 -0.526 1.274 1.00 0.00 C ATOM 167 CG LEU A 13 8.283 0.154 0.256 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.743 -0.055 0.662 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.042 -0.461 -1.125 1.00 0.00 C ATOM 0 H LEU A 13 7.447 1.922 1.737 1.00 0.00 H new ATOM 0 HA LEU A 13 5.520 0.289 0.521 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.882 -0.627 2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.118 -1.532 0.939 1.00 0.00 H new ATOM 0 HG LEU A 13 8.068 1.222 0.224 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.396 0.430 -0.064 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.912 0.378 1.648 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.963 -1.122 0.692 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.692 0.020 -1.856 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.261 -1.528 -1.091 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.001 -0.313 -1.412 1.00 0.00 H new ATOM 181 N TYR A 14 5.708 -0.139 3.795 1.00 0.00 N ATOM 182 CA TYR A 14 4.960 -0.702 4.954 1.00 0.00 C ATOM 183 C TYR A 14 3.456 -0.518 4.740 1.00 0.00 C ATOM 184 O TYR A 14 2.698 -1.467 4.764 1.00 0.00 O ATOM 185 CB TYR A 14 5.384 0.027 6.231 1.00 0.00 C ATOM 186 CG TYR A 14 5.362 -0.936 7.392 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.160 -1.200 8.062 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.545 -1.569 7.798 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.141 -2.098 9.138 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.526 -2.466 8.874 1.00 0.00 C ATOM 191 CZ TYR A 14 5.323 -2.732 9.543 1.00 0.00 C ATOM 192 OH TYR A 14 5.304 -3.616 10.602 1.00 0.00 O ATOM 0 H TYR A 14 6.564 0.360 4.036 1.00 0.00 H new ATOM 0 HA TYR A 14 5.182 -1.765 5.045 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.384 0.444 6.109 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.712 0.863 6.425 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.249 -0.712 7.749 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.471 -1.365 7.281 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.215 -2.301 9.655 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.438 -2.952 9.188 1.00 0.00 H new ATOM 0 HH TYR A 14 6.207 -3.967 10.751 1.00 0.00 H new ATOM 202 N GLN A 15 3.021 0.690 4.527 1.00 0.00 N ATOM 203 CA GLN A 15 1.552 0.915 4.311 1.00 0.00 C ATOM 204 C GLN A 15 1.093 0.082 3.115 1.00 0.00 C ATOM 205 O GLN A 15 0.021 -0.490 3.119 1.00 0.00 O ATOM 206 CB GLN A 15 1.233 2.401 4.034 1.00 0.00 C ATOM 207 CG GLN A 15 1.419 3.240 5.308 1.00 0.00 C ATOM 208 CD GLN A 15 0.853 2.488 6.515 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.183 1.860 6.424 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.494 2.527 7.651 1.00 0.00 N ATOM 0 H GLN A 15 3.604 1.526 4.492 1.00 0.00 H new ATOM 0 HA GLN A 15 1.028 0.618 5.220 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.885 2.778 3.246 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.209 2.498 3.674 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.477 3.451 5.464 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.915 4.200 5.198 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.364 3.054 7.728 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.125 2.030 8.462 1.00 0.00 H new ATOM 219 N LEU A 16 1.892 0.013 2.088 1.00 0.00 N ATOM 220 CA LEU A 16 1.497 -0.772 0.894 1.00 0.00 C ATOM 221 C LEU A 16 1.613 -2.269 1.182 1.00 0.00 C ATOM 222 O LEU A 16 0.790 -3.053 0.755 1.00 0.00 O ATOM 223 CB LEU A 16 2.406 -0.403 -0.275 1.00 0.00 C ATOM 224 CG LEU A 16 1.732 -0.832 -1.570 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.540 0.085 -1.853 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.732 -0.751 -2.724 1.00 0.00 C ATOM 0 H LEU A 16 2.803 0.468 2.027 1.00 0.00 H new ATOM 0 HA LEU A 16 0.462 -0.543 0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.593 0.671 -0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.373 -0.894 -0.171 1.00 0.00 H new ATOM 0 HG LEU A 16 1.382 -1.860 -1.473 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.057 -0.222 -2.781 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.174 0.017 -1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.887 1.114 -1.948 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.245 -1.059 -3.649 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.088 0.274 -2.825 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.576 -1.410 -2.521 1.00 0.00 H new ATOM 238 N GLU A 17 2.621 -2.680 1.904 1.00 0.00 N ATOM 239 CA GLU A 17 2.760 -4.131 2.204 1.00 0.00 C ATOM 240 C GLU A 17 1.756 -4.515 3.293 1.00 0.00 C ATOM 241 O GLU A 17 1.563 -5.676 3.592 1.00 0.00 O ATOM 242 CB GLU A 17 4.183 -4.436 2.684 1.00 0.00 C ATOM 243 CG GLU A 17 5.168 -3.462 2.033 1.00 0.00 C ATOM 244 CD GLU A 17 6.489 -4.182 1.756 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.845 -5.047 2.538 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.123 -3.854 0.766 1.00 0.00 O ATOM 0 H GLU A 17 3.347 -2.079 2.295 1.00 0.00 H new ATOM 0 HA GLU A 17 2.563 -4.707 1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.237 -4.351 3.769 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.450 -5.462 2.431 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.751 -3.074 1.104 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.338 -2.607 2.688 1.00 0.00 H new ATOM 253 N ASN A 18 1.106 -3.546 3.881 1.00 0.00 N ATOM 254 CA ASN A 18 0.106 -3.859 4.940 1.00 0.00 C ATOM 255 C ASN A 18 -1.179 -4.363 4.282 1.00 0.00 C ATOM 256 O ASN A 18 -2.077 -4.850 4.940 1.00 0.00 O ATOM 257 CB ASN A 18 -0.195 -2.593 5.748 1.00 0.00 C ATOM 258 CG ASN A 18 0.372 -2.742 7.161 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.152 -3.742 7.814 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.098 -1.781 7.664 1.00 0.00 N ATOM 0 H ASN A 18 1.225 -2.554 3.674 1.00 0.00 H new ATOM 0 HA ASN A 18 0.503 -4.626 5.606 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.244 -1.724 5.259 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.271 -2.424 5.792 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.480 -1.870 8.605 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.283 -0.941 7.116 1.00 0.00 H new ATOM 267 N TYR A 19 -1.273 -4.247 2.985 1.00 0.00 N ATOM 268 CA TYR A 19 -2.497 -4.717 2.278 1.00 0.00 C ATOM 269 C TYR A 19 -2.332 -6.191 1.903 1.00 0.00 C ATOM 270 O TYR A 19 -3.284 -6.865 1.565 1.00 0.00 O ATOM 271 CB TYR A 19 -2.699 -3.886 1.010 1.00 0.00 C ATOM 272 CG TYR A 19 -3.424 -2.610 1.358 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.897 -1.745 2.326 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.629 -2.293 0.717 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.573 -0.563 2.653 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.307 -1.110 1.045 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.779 -0.245 2.013 1.00 0.00 C ATOM 278 OH TYR A 19 -5.448 0.917 2.337 1.00 0.00 O ATOM 0 H TYR A 19 -0.553 -3.846 2.384 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.363 -4.603 2.929 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.736 -3.657 0.554 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.271 -4.454 0.277 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.969 -1.990 2.820 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.035 -2.959 -0.029 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.165 0.104 3.398 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.236 -0.866 0.552 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.271 1.147 3.273 1.00 0.00 H new ATOM 288 N CYS A 20 -1.129 -6.695 1.958 1.00 0.00 N ATOM 289 CA CYS A 20 -0.900 -8.124 1.604 1.00 0.00 C ATOM 290 C CYS A 20 -2.000 -8.987 2.225 1.00 0.00 C ATOM 291 O CYS A 20 -2.386 -8.794 3.361 1.00 0.00 O ATOM 292 CB CYS A 20 0.459 -8.571 2.147 1.00 0.00 C ATOM 293 SG CYS A 20 1.549 -8.999 0.769 1.00 0.00 S ATOM 0 H CYS A 20 -0.294 -6.178 2.233 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.917 -8.236 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.904 -7.774 2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.334 -9.430 2.806 1.00 0.00 H new ATOM 366 N GLN B 4 7.449 7.070 -2.900 1.00 0.00 N ATOM 367 CA GLN B 4 6.580 6.070 -3.575 1.00 0.00 C ATOM 368 C GLN B 4 5.305 6.725 -4.107 1.00 0.00 C ATOM 369 O GLN B 4 4.407 7.067 -3.361 1.00 0.00 O ATOM 370 CB GLN B 4 6.202 4.972 -2.578 1.00 0.00 C ATOM 371 CG GLN B 4 6.696 3.619 -3.093 1.00 0.00 C ATOM 372 CD GLN B 4 6.002 2.495 -2.324 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.845 1.402 -2.831 1.00 0.00 O ATOM 374 NE2 GLN B 4 5.573 2.719 -1.111 1.00 0.00 N ATOM 0 HA GLN B 4 7.130 5.645 -4.414 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.642 5.184 -1.604 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.121 4.948 -2.441 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.489 3.526 -4.159 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.777 3.544 -2.971 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.705 3.636 -0.685 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.106 1.977 -0.590 1.00 0.00 H new ATOM 383 N HIS B 5 5.210 6.867 -5.402 1.00 0.00 N ATOM 384 CA HIS B 5 3.988 7.456 -6.009 1.00 0.00 C ATOM 385 C HIS B 5 3.211 6.316 -6.662 1.00 0.00 C ATOM 386 O HIS B 5 3.724 5.613 -7.509 1.00 0.00 O ATOM 387 CB HIS B 5 4.378 8.494 -7.064 1.00 0.00 C ATOM 388 CG HIS B 5 3.895 9.852 -6.636 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.742 10.004 -5.897 1.00 0.00 N ATOM 390 CD2 HIS B 5 4.414 11.099 -6.848 1.00 0.00 C ATOM 391 CE1 HIS B 5 2.593 11.320 -5.683 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.593 12.030 -6.246 1.00 0.00 N ATOM 0 H HIS B 5 5.934 6.597 -6.068 1.00 0.00 H new ATOM 0 HA HIS B 5 3.381 7.953 -5.252 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.460 8.506 -7.195 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.943 8.229 -8.028 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.318 11.319 -7.396 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.775 11.757 -5.129 1.00 0.00 H new ATOM 0 HE2 HIS B 5 3.716 13.042 -6.230 1.00 0.00 H new ATOM 400 N LEU B 6 1.996 6.099 -6.252 1.00 0.00 N ATOM 401 CA LEU B 6 1.222 4.967 -6.831 1.00 0.00 C ATOM 402 C LEU B 6 -0.173 5.431 -7.250 1.00 0.00 C ATOM 403 O LEU B 6 -0.923 5.966 -6.461 1.00 0.00 O ATOM 404 CB LEU B 6 1.091 3.874 -5.772 1.00 0.00 C ATOM 405 CG LEU B 6 2.373 3.040 -5.705 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.552 3.909 -5.263 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.175 1.917 -4.690 1.00 0.00 C ATOM 0 H LEU B 6 1.507 6.650 -5.547 1.00 0.00 H new ATOM 0 HA LEU B 6 1.743 4.588 -7.710 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.891 4.323 -4.799 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.243 3.231 -6.007 1.00 0.00 H new ATOM 0 HG LEU B 6 2.586 2.631 -6.692 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.456 3.301 -5.220 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.694 4.720 -5.977 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.348 4.325 -4.277 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.082 1.315 -4.632 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.961 2.345 -3.711 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.341 1.288 -5.001 1.00 0.00 H new ATOM 419 N CYS B 7 -0.534 5.211 -8.485 1.00 0.00 N ATOM 420 CA CYS B 7 -1.884 5.623 -8.954 1.00 0.00 C ATOM 421 C CYS B 7 -2.470 4.520 -9.840 1.00 0.00 C ATOM 422 O CYS B 7 -2.133 4.397 -11.001 1.00 0.00 O ATOM 423 CB CYS B 7 -1.780 6.920 -9.757 1.00 0.00 C ATOM 424 SG CYS B 7 -1.436 8.300 -8.637 1.00 0.00 S ATOM 0 H CYS B 7 0.051 4.762 -9.190 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.532 5.786 -8.093 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.988 6.836 -10.502 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.709 7.100 -10.298 1.00 0.00 H new ATOM 439 N SER B 9 -2.560 2.124 -12.031 1.00 0.00 N ATOM 440 CA SER B 9 -1.504 1.384 -12.780 1.00 0.00 C ATOM 441 C SER B 9 -0.309 1.106 -11.867 1.00 0.00 C ATOM 442 O SER B 9 0.244 0.026 -11.876 1.00 0.00 O ATOM 443 CB SER B 9 -1.046 2.222 -13.973 1.00 0.00 C ATOM 444 OG SER B 9 -0.927 3.581 -13.574 1.00 0.00 O ATOM 0 HA SER B 9 -1.914 0.436 -13.130 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.089 1.855 -14.344 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.761 2.132 -14.791 1.00 0.00 H new ATOM 0 HG SER B 9 -1.398 3.715 -12.725 1.00 0.00 H new ATOM 450 N ASP B 10 0.097 2.065 -11.079 1.00 0.00 N ATOM 451 CA ASP B 10 1.258 1.835 -10.172 1.00 0.00 C ATOM 452 C ASP B 10 0.748 1.280 -8.848 1.00 0.00 C ATOM 453 O ASP B 10 1.430 0.541 -8.166 1.00 0.00 O ATOM 454 CB ASP B 10 2.002 3.150 -9.931 1.00 0.00 C ATOM 455 CG ASP B 10 3.237 3.211 -10.833 1.00 0.00 C ATOM 456 OD1 ASP B 10 3.159 2.715 -11.944 1.00 0.00 O ATOM 457 OD2 ASP B 10 4.237 3.756 -10.397 1.00 0.00 O ATOM 0 H ASP B 10 -0.323 2.993 -11.024 1.00 0.00 H new ATOM 0 HA ASP B 10 1.945 1.124 -10.630 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.345 3.995 -10.138 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.299 3.226 -8.885 1.00 0.00 H new ATOM 462 N LEU B 11 -0.455 1.619 -8.489 1.00 0.00 N ATOM 463 CA LEU B 11 -1.025 1.100 -7.216 1.00 0.00 C ATOM 464 C LEU B 11 -0.940 -0.422 -7.238 1.00 0.00 C ATOM 465 O LEU B 11 -0.232 -1.033 -6.462 1.00 0.00 O ATOM 466 CB LEU B 11 -2.498 1.511 -7.109 1.00 0.00 C ATOM 467 CG LEU B 11 -2.748 2.282 -5.804 1.00 0.00 C ATOM 468 CD1 LEU B 11 -2.052 1.569 -4.646 1.00 0.00 C ATOM 469 CD2 LEU B 11 -2.203 3.709 -5.916 1.00 0.00 C ATOM 0 H LEU B 11 -1.070 2.234 -9.022 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.472 1.504 -6.368 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.772 2.131 -7.963 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.132 0.625 -7.142 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.822 2.323 -5.623 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.230 2.117 -3.721 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.448 0.558 -4.551 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.980 1.522 -4.839 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.387 4.243 -4.984 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.131 3.675 -6.109 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.703 4.226 -6.735 1.00 0.00 H new ATOM 481 N VAL B 12 -1.659 -1.033 -8.135 1.00 0.00 N ATOM 482 CA VAL B 12 -1.634 -2.513 -8.238 1.00 0.00 C ATOM 483 C VAL B 12 -0.222 -2.965 -8.614 1.00 0.00 C ATOM 484 O VAL B 12 0.324 -3.879 -8.030 1.00 0.00 O ATOM 485 CB VAL B 12 -2.619 -2.948 -9.323 1.00 0.00 C ATOM 486 CG1 VAL B 12 -2.934 -4.431 -9.159 1.00 0.00 C ATOM 487 CG2 VAL B 12 -3.910 -2.138 -9.192 1.00 0.00 C ATOM 0 H VAL B 12 -2.268 -0.565 -8.806 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.916 -2.962 -7.285 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.177 -2.776 -10.305 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.636 -4.741 -9.933 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.015 -5.010 -9.249 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.376 -4.603 -8.178 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.613 -2.447 -9.965 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.350 -2.312 -8.210 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.687 -1.077 -9.307 1.00 0.00 H new ATOM 497 N GLU B 13 0.376 -2.324 -9.582 1.00 0.00 N ATOM 498 CA GLU B 13 1.756 -2.707 -9.992 1.00 0.00 C ATOM 499 C GLU B 13 2.665 -2.701 -8.766 1.00 0.00 C ATOM 500 O GLU B 13 3.604 -3.466 -8.670 1.00 0.00 O ATOM 501 CB GLU B 13 2.281 -1.695 -11.009 1.00 0.00 C ATOM 502 CG GLU B 13 1.891 -2.134 -12.421 1.00 0.00 C ATOM 503 CD GLU B 13 2.890 -3.178 -12.926 1.00 0.00 C ATOM 504 OE1 GLU B 13 3.440 -3.890 -12.101 1.00 0.00 O ATOM 505 OE2 GLU B 13 3.087 -3.248 -14.127 1.00 0.00 O ATOM 0 H GLU B 13 -0.033 -1.551 -10.107 1.00 0.00 H new ATOM 0 HA GLU B 13 1.742 -3.702 -10.437 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.871 -0.707 -10.799 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.365 -1.614 -10.929 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.884 -2.551 -12.418 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.878 -1.274 -13.090 1.00 0.00 H new ATOM 512 N ALA B 14 2.390 -1.843 -7.823 1.00 0.00 N ATOM 513 CA ALA B 14 3.229 -1.786 -6.599 1.00 0.00 C ATOM 514 C ALA B 14 2.940 -3.017 -5.750 1.00 0.00 C ATOM 515 O ALA B 14 3.802 -3.836 -5.505 1.00 0.00 O ATOM 516 CB ALA B 14 2.879 -0.527 -5.808 1.00 0.00 C ATOM 0 H ALA B 14 1.617 -1.178 -7.850 1.00 0.00 H new ATOM 0 HA ALA B 14 4.285 -1.762 -6.868 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.492 -0.480 -4.908 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.069 0.353 -6.422 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.826 -0.554 -5.528 1.00 0.00 H new ATOM 522 N LEU B 15 1.722 -3.160 -5.313 1.00 0.00 N ATOM 523 CA LEU B 15 1.366 -4.348 -4.492 1.00 0.00 C ATOM 524 C LEU B 15 1.777 -5.607 -5.256 1.00 0.00 C ATOM 525 O LEU B 15 2.016 -6.648 -4.679 1.00 0.00 O ATOM 526 CB LEU B 15 -0.142 -4.361 -4.242 1.00 0.00 C ATOM 527 CG LEU B 15 -0.548 -3.066 -3.525 1.00 0.00 C ATOM 528 CD1 LEU B 15 -1.992 -2.693 -3.884 1.00 0.00 C ATOM 529 CD2 LEU B 15 -0.438 -3.268 -2.013 1.00 0.00 C ATOM 0 H LEU B 15 0.958 -2.507 -5.488 1.00 0.00 H new ATOM 0 HA LEU B 15 1.883 -4.312 -3.533 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.678 -4.451 -5.187 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.415 -5.226 -3.637 1.00 0.00 H new ATOM 0 HG LEU B 15 0.116 -2.261 -3.841 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.269 -1.773 -3.369 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.073 -2.545 -4.961 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.662 -3.496 -3.577 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.726 -2.350 -1.501 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.100 -4.078 -1.705 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.590 -3.521 -1.754 1.00 0.00 H new ATOM 541 N TYR B 16 1.873 -5.513 -6.555 1.00 0.00 N ATOM 542 CA TYR B 16 2.280 -6.697 -7.360 1.00 0.00 C ATOM 543 C TYR B 16 3.719 -7.071 -7.002 1.00 0.00 C ATOM 544 O TYR B 16 4.004 -8.190 -6.621 1.00 0.00 O ATOM 545 CB TYR B 16 2.196 -6.350 -8.849 1.00 0.00 C ATOM 546 CG TYR B 16 2.112 -7.620 -9.661 1.00 0.00 C ATOM 547 CD1 TYR B 16 3.128 -8.580 -9.567 1.00 0.00 C ATOM 548 CD2 TYR B 16 1.017 -7.838 -10.508 1.00 0.00 C ATOM 549 CE1 TYR B 16 3.050 -9.759 -10.322 1.00 0.00 C ATOM 550 CE2 TYR B 16 0.939 -9.017 -11.262 1.00 0.00 C ATOM 551 CZ TYR B 16 1.956 -9.977 -11.169 1.00 0.00 C ATOM 552 OH TYR B 16 1.879 -11.137 -11.913 1.00 0.00 O ATOM 0 H TYR B 16 1.687 -4.666 -7.092 1.00 0.00 H new ATOM 0 HA TYR B 16 1.618 -7.537 -7.147 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.322 -5.727 -9.039 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.071 -5.772 -9.148 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.971 -8.412 -8.913 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.234 -7.098 -10.580 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.833 -10.499 -10.250 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.095 -9.186 -11.915 1.00 0.00 H new ATOM 0 HH TYR B 16 1.057 -11.130 -12.446 1.00 0.00 H new ATOM 562 N LEU B 17 4.627 -6.140 -7.113 1.00 0.00 N ATOM 563 CA LEU B 17 6.048 -6.434 -6.773 1.00 0.00 C ATOM 564 C LEU B 17 6.214 -6.432 -5.252 1.00 0.00 C ATOM 565 O LEU B 17 6.982 -7.193 -4.699 1.00 0.00 O ATOM 566 CB LEU B 17 6.952 -5.361 -7.381 1.00 0.00 C ATOM 567 CG LEU B 17 7.540 -5.870 -8.698 1.00 0.00 C ATOM 568 CD1 LEU B 17 7.710 -4.697 -9.666 1.00 0.00 C ATOM 569 CD2 LEU B 17 8.904 -6.511 -8.432 1.00 0.00 C ATOM 0 H LEU B 17 4.445 -5.186 -7.425 1.00 0.00 H new ATOM 0 HA LEU B 17 6.323 -7.410 -7.172 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.383 -4.448 -7.554 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.754 -5.110 -6.686 1.00 0.00 H new ATOM 0 HG LEU B 17 6.869 -6.609 -9.135 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.129 -5.058 -10.605 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.740 -4.237 -9.854 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.382 -3.959 -9.229 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.324 -6.874 -9.370 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.575 -5.771 -7.996 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.785 -7.345 -7.740 1.00 0.00 H new ATOM 581 N VAL B 18 5.496 -5.579 -4.574 1.00 0.00 N ATOM 582 CA VAL B 18 5.606 -5.521 -3.089 1.00 0.00 C ATOM 583 C VAL B 18 5.025 -6.801 -2.491 1.00 0.00 C ATOM 584 O VAL B 18 5.662 -7.479 -1.710 1.00 0.00 O ATOM 585 CB VAL B 18 4.818 -4.317 -2.569 1.00 0.00 C ATOM 586 CG1 VAL B 18 5.115 -4.108 -1.085 1.00 0.00 C ATOM 587 CG2 VAL B 18 5.227 -3.064 -3.344 1.00 0.00 C ATOM 0 H VAL B 18 4.837 -4.918 -4.985 1.00 0.00 H new ATOM 0 HA VAL B 18 6.653 -5.424 -2.802 1.00 0.00 H new ATOM 0 HB VAL B 18 3.752 -4.502 -2.705 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.552 -3.250 -0.719 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.824 -4.998 -0.527 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.181 -3.927 -0.949 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.665 -2.207 -2.973 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.294 -2.885 -3.209 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.014 -3.206 -4.404 1.00 0.00 H new ATOM 597 N CYS B 19 3.818 -7.137 -2.854 1.00 0.00 N ATOM 598 CA CYS B 19 3.195 -8.371 -2.306 1.00 0.00 C ATOM 599 C CYS B 19 3.425 -9.533 -3.274 1.00 0.00 C ATOM 600 O CYS B 19 4.103 -10.491 -2.959 1.00 0.00 O ATOM 601 CB CYS B 19 1.693 -8.150 -2.126 1.00 0.00 C ATOM 602 SG CYS B 19 1.381 -7.433 -0.495 1.00 0.00 S ATOM 0 H CYS B 19 3.238 -6.610 -3.506 1.00 0.00 H new ATOM 0 HA CYS B 19 3.646 -8.605 -1.342 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.316 -7.487 -2.905 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.161 -9.096 -2.227 1.00 0.00 H new ATOM 607 N GLY B 20 2.865 -9.458 -4.452 1.00 0.00 N ATOM 608 CA GLY B 20 3.053 -10.560 -5.436 1.00 0.00 C ATOM 609 C GLY B 20 2.042 -11.672 -5.161 1.00 0.00 C ATOM 610 O GLY B 20 0.867 -11.426 -4.973 1.00 0.00 O ATOM 0 H GLY B 20 2.287 -8.682 -4.774 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.925 -10.181 -6.450 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.068 -10.952 -5.368 1.00 0.00 H new ATOM 614 N GLU B 21 2.491 -12.894 -5.134 1.00 0.00 N ATOM 615 CA GLU B 21 1.560 -14.027 -4.870 1.00 0.00 C ATOM 616 C GLU B 21 1.046 -13.945 -3.431 1.00 0.00 C ATOM 617 O GLU B 21 0.169 -14.684 -3.033 1.00 0.00 O ATOM 618 CB GLU B 21 2.300 -15.351 -5.071 1.00 0.00 C ATOM 619 CG GLU B 21 2.688 -15.503 -6.542 1.00 0.00 C ATOM 620 CD GLU B 21 4.184 -15.230 -6.708 1.00 0.00 C ATOM 621 OE1 GLU B 21 4.873 -15.174 -5.702 1.00 0.00 O ATOM 622 OE2 GLU B 21 4.618 -15.080 -7.839 1.00 0.00 O ATOM 0 H GLU B 21 3.465 -13.159 -5.284 1.00 0.00 H new ATOM 0 HA GLU B 21 0.717 -13.971 -5.559 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.191 -15.380 -4.444 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.667 -16.183 -4.763 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.451 -16.509 -6.889 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.111 -14.810 -7.154 1.00 0.00 H new ATOM 629 N ARG B 22 1.586 -13.052 -2.646 1.00 0.00 N ATOM 630 CA ARG B 22 1.126 -12.928 -1.233 1.00 0.00 C ATOM 631 C ARG B 22 -0.376 -12.635 -1.208 1.00 0.00 C ATOM 632 O ARG B 22 -1.027 -12.776 -0.191 1.00 0.00 O ATOM 633 CB ARG B 22 1.881 -11.787 -0.548 1.00 0.00 C ATOM 634 CG ARG B 22 3.376 -12.111 -0.514 1.00 0.00 C ATOM 635 CD ARG B 22 3.671 -13.032 0.673 1.00 0.00 C ATOM 636 NE ARG B 22 4.755 -13.986 0.304 1.00 0.00 N ATOM 637 CZ ARG B 22 5.063 -14.966 1.109 1.00 0.00 C ATOM 638 NH1 ARG B 22 4.633 -14.957 2.341 1.00 0.00 N ATOM 639 NH2 ARG B 22 5.800 -15.955 0.682 1.00 0.00 N ATOM 0 H ARG B 22 2.324 -12.404 -2.921 1.00 0.00 H new ATOM 0 HA ARG B 22 1.322 -13.861 -0.705 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.713 -10.853 -1.083 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.506 -11.646 0.466 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.676 -12.592 -1.445 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.956 -11.192 -0.428 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.970 -12.442 1.539 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.771 -13.579 0.955 1.00 0.00 H new ATOM 0 HE ARG B 22 5.256 -13.873 -0.577 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.057 -14.184 2.674 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.873 -15.723 2.971 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.136 -15.962 -0.281 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.040 -16.721 1.312 1.00 0.00 H new ATOM 653 N GLY B 23 -0.932 -12.231 -2.316 1.00 0.00 N ATOM 654 CA GLY B 23 -2.394 -11.934 -2.349 1.00 0.00 C ATOM 655 C GLY B 23 -2.629 -10.465 -1.975 1.00 0.00 C ATOM 656 O GLY B 23 -3.014 -10.156 -0.866 1.00 0.00 O ATOM 0 H GLY B 23 -0.440 -12.093 -3.199 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.794 -12.135 -3.343 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.924 -12.586 -1.654 1.00 0.00 H new ATOM 660 N PHE B 24 -2.406 -9.552 -2.888 1.00 0.00 N ATOM 661 CA PHE B 24 -2.623 -8.114 -2.569 1.00 0.00 C ATOM 662 C PHE B 24 -3.909 -7.631 -3.239 1.00 0.00 C ATOM 663 O PHE B 24 -4.293 -8.100 -4.291 1.00 0.00 O ATOM 664 CB PHE B 24 -1.435 -7.278 -3.066 1.00 0.00 C ATOM 665 CG PHE B 24 -1.508 -7.107 -4.569 1.00 0.00 C ATOM 666 CD1 PHE B 24 -2.401 -6.182 -5.134 1.00 0.00 C ATOM 667 CD2 PHE B 24 -0.685 -7.879 -5.401 1.00 0.00 C ATOM 668 CE1 PHE B 24 -2.468 -6.035 -6.526 1.00 0.00 C ATOM 669 CE2 PHE B 24 -0.753 -7.729 -6.791 1.00 0.00 C ATOM 670 CZ PHE B 24 -1.645 -6.810 -7.354 1.00 0.00 C ATOM 0 H PHE B 24 -2.084 -9.743 -3.837 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.709 -7.997 -1.489 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.440 -6.302 -2.581 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.499 -7.765 -2.793 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.036 -5.584 -4.496 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.003 -8.591 -4.969 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.155 -5.324 -6.961 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.116 -8.323 -7.430 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.699 -6.698 -8.427 1.00 0.00 H new ATOM 680 N PHE B 25 -4.572 -6.695 -2.629 1.00 0.00 N ATOM 681 CA PHE B 25 -5.839 -6.166 -3.211 1.00 0.00 C ATOM 682 C PHE B 25 -6.120 -4.778 -2.631 1.00 0.00 C ATOM 683 O PHE B 25 -6.766 -4.641 -1.611 1.00 0.00 O ATOM 684 CB PHE B 25 -6.991 -7.107 -2.857 1.00 0.00 C ATOM 685 CG PHE B 25 -8.054 -7.033 -3.928 1.00 0.00 C ATOM 686 CD1 PHE B 25 -7.980 -7.871 -5.048 1.00 0.00 C ATOM 687 CD2 PHE B 25 -9.116 -6.129 -3.799 1.00 0.00 C ATOM 688 CE1 PHE B 25 -8.967 -7.803 -6.041 1.00 0.00 C ATOM 689 CE2 PHE B 25 -10.103 -6.061 -4.791 1.00 0.00 C ATOM 690 CZ PHE B 25 -10.028 -6.899 -5.911 1.00 0.00 C ATOM 0 H PHE B 25 -4.292 -6.268 -1.746 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.744 -6.098 -4.295 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.624 -8.129 -2.765 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.414 -6.832 -1.891 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.162 -8.570 -5.146 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.174 -5.484 -2.935 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.909 -8.447 -6.906 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.921 -5.363 -4.692 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.790 -6.848 -6.675 1.00 0.00 H new ATOM 700 N TYR B 26 -5.637 -3.746 -3.270 1.00 0.00 N ATOM 701 CA TYR B 26 -5.877 -2.370 -2.750 1.00 0.00 C ATOM 702 C TYR B 26 -7.383 -2.079 -2.751 1.00 0.00 C ATOM 703 O TYR B 26 -8.149 -2.727 -3.435 1.00 0.00 O ATOM 704 CB TYR B 26 -5.130 -1.354 -3.631 1.00 0.00 C ATOM 705 CG TYR B 26 -5.972 -0.971 -4.829 1.00 0.00 C ATOM 706 CD1 TYR B 26 -5.976 -1.778 -5.974 1.00 0.00 C ATOM 707 CD2 TYR B 26 -6.752 0.193 -4.789 1.00 0.00 C ATOM 708 CE1 TYR B 26 -6.760 -1.420 -7.080 1.00 0.00 C ATOM 709 CE2 TYR B 26 -7.536 0.550 -5.893 1.00 0.00 C ATOM 710 CZ TYR B 26 -7.540 -0.257 -7.039 1.00 0.00 C ATOM 711 OH TYR B 26 -8.313 0.095 -8.127 1.00 0.00 O ATOM 0 H TYR B 26 -5.088 -3.797 -4.128 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.506 -2.289 -1.728 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.891 -0.465 -3.048 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.184 -1.780 -3.965 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.376 -2.675 -6.005 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.748 0.815 -3.906 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.763 -2.041 -7.964 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -8.137 1.447 -5.861 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.792 0.927 -7.932 1.00 0.00 H new ATOM 721 N THR B 27 -7.813 -1.110 -1.989 1.00 0.00 N ATOM 722 CA THR B 27 -9.266 -0.783 -1.947 1.00 0.00 C ATOM 723 C THR B 27 -9.545 0.429 -2.841 1.00 0.00 C ATOM 724 O THR B 27 -8.909 1.458 -2.724 1.00 0.00 O ATOM 725 CB THR B 27 -9.675 -0.457 -0.509 1.00 0.00 C ATOM 726 OG1 THR B 27 -8.522 -0.087 0.236 1.00 0.00 O ATOM 727 CG2 THR B 27 -10.326 -1.682 0.131 1.00 0.00 C ATOM 0 H THR B 27 -7.220 -0.531 -1.394 1.00 0.00 H new ATOM 0 HA THR B 27 -9.839 -1.639 -2.304 1.00 0.00 H new ATOM 0 HB THR B 27 -10.388 0.368 -0.512 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.782 0.124 1.157 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.616 -1.447 1.155 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.210 -1.965 -0.441 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.617 -2.510 0.136 1.00 0.00 H new