USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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 6 CYS SG : rot 90:sc= 1.03 USER MOD Set 1.2: A 9 CYS SG : rot -92:sc= -0.232 USER MOD Set 1.3: A 39 CYS SG : rot 153:sc= 0.929 USER MOD Set 1.4: A 42 CYS SG : rot -42:sc= 0.806 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -84:sc= 0.765 USER MOD Single : A 11 TYR OH : rot 131:sc= 0.228 USER MOD Single : A 13 TYR OH : rot -151:sc= -1.45! USER MOD Single : A 17 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0585) USER MOD Single : A 25 LYS NZ :NH3+ -102:sc= -0.248 (180deg=-0.955) USER MOD Single : A 28 THR OG1 : rot 91:sc= 1.05 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0144 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 32 N ILE A 3 -4.793 7.800 -0.602 1.00 0.00 N ATOM 33 CA ILE A 3 -3.971 7.113 0.379 1.00 0.00 C ATOM 34 C ILE A 3 -4.736 5.905 0.923 1.00 0.00 C ATOM 35 O ILE A 3 -5.963 5.880 0.978 1.00 0.00 O ATOM 36 CB ILE A 3 -3.506 8.086 1.464 1.00 0.00 C ATOM 37 CG1 ILE A 3 -2.415 9.019 0.933 1.00 0.00 C ATOM 38 CG2 ILE A 3 -3.056 7.334 2.718 1.00 0.00 C ATOM 39 CD1 ILE A 3 -2.426 10.355 1.678 1.00 0.00 C ATOM 0 HA ILE A 3 -3.062 6.732 -0.086 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.353 8.710 1.749 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.440 8.545 1.044 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.566 9.191 -0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.730 8.049 3.474 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.887 6.747 3.108 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.229 6.670 2.467 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.641 10.999 1.281 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.394 10.838 1.545 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.251 10.181 2.740 1.00 0.00 H new ATOM 51 N TYR A 4 -3.971 4.889 1.329 1.00 0.00 N ATOM 52 CA TYR A 4 -4.542 3.671 1.868 1.00 0.00 C ATOM 53 C TYR A 4 -3.837 3.300 3.165 1.00 0.00 C ATOM 54 O TYR A 4 -2.609 3.353 3.211 1.00 0.00 O ATOM 55 CB TYR A 4 -4.410 2.551 0.841 1.00 0.00 C ATOM 56 CG TYR A 4 -5.312 2.722 -0.358 1.00 0.00 C ATOM 57 CD1 TYR A 4 -4.870 3.454 -1.467 1.00 0.00 C ATOM 58 CD2 TYR A 4 -6.590 2.150 -0.360 1.00 0.00 C ATOM 59 CE1 TYR A 4 -5.706 3.612 -2.579 1.00 0.00 C ATOM 60 CE2 TYR A 4 -7.426 2.309 -1.472 1.00 0.00 C ATOM 61 CZ TYR A 4 -6.984 3.040 -2.581 1.00 0.00 C ATOM 62 OH TYR A 4 -7.798 3.194 -3.664 1.00 0.00 O ATOM 0 H TYR A 4 -2.952 4.894 1.291 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.599 3.825 2.084 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.375 2.500 0.502 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.636 1.599 1.322 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.885 3.896 -1.465 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.931 1.586 0.496 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.365 4.175 -3.435 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.412 1.868 -1.474 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.648 2.734 -3.502 1.00 0.00 H new ATOM 72 N VAL A 5 -4.611 2.938 4.178 1.00 0.00 N ATOM 73 CA VAL A 5 -4.038 2.564 5.460 1.00 0.00 C ATOM 74 C VAL A 5 -4.643 1.235 5.916 1.00 0.00 C ATOM 75 O VAL A 5 -5.795 0.934 5.606 1.00 0.00 O ATOM 76 CB VAL A 5 -4.243 3.692 6.474 1.00 0.00 C ATOM 77 CG1 VAL A 5 -3.540 3.376 7.795 1.00 0.00 C ATOM 78 CG2 VAL A 5 -3.768 5.032 5.906 1.00 0.00 C ATOM 0 H VAL A 5 -5.629 2.896 4.137 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.962 2.418 5.369 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.311 3.773 6.675 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.701 4.193 8.498 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.946 2.454 8.212 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.471 3.255 7.619 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.925 5.817 6.646 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.707 4.969 5.663 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.333 5.266 5.004 1.00 0.00 H new ATOM 88 N CYS A 6 -3.839 0.474 6.645 1.00 0.00 N ATOM 89 CA CYS A 6 -4.281 -0.816 7.146 1.00 0.00 C ATOM 90 C CYS A 6 -5.225 -0.576 8.326 1.00 0.00 C ATOM 91 O CYS A 6 -5.071 0.400 9.059 1.00 0.00 O ATOM 92 CB CYS A 6 -3.099 -1.707 7.533 1.00 0.00 C ATOM 93 SG CYS A 6 -3.539 -3.442 7.915 1.00 0.00 S ATOM 0 H CYS A 6 -2.884 0.726 6.900 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.813 -1.351 6.360 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.376 -1.701 6.718 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.604 -1.273 8.402 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.485 -4.153 6.828 1.00 0.00 H new ATOM 98 N THR A 7 -6.180 -1.482 8.473 1.00 0.00 N ATOM 99 CA THR A 7 -7.148 -1.380 9.551 1.00 0.00 C ATOM 100 C THR A 7 -6.832 -2.398 10.649 1.00 0.00 C ATOM 101 O THR A 7 -7.667 -2.665 11.512 1.00 0.00 O ATOM 102 CB THR A 7 -8.545 -1.549 8.950 1.00 0.00 C ATOM 103 OG1 THR A 7 -8.393 -2.611 8.012 1.00 0.00 O ATOM 104 CG2 THR A 7 -8.962 -0.352 8.093 1.00 0.00 C ATOM 0 H THR A 7 -6.304 -2.290 7.863 1.00 0.00 H new ATOM 0 HA THR A 7 -7.102 -0.403 10.033 1.00 0.00 H new ATOM 0 HB THR A 7 -9.270 -1.692 9.751 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.052 -2.254 7.166 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.960 -0.523 7.691 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.967 0.550 8.705 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.256 -0.229 7.272 1.00 0.00 H new ATOM 112 N VAL A 8 -5.625 -2.940 10.580 1.00 0.00 N ATOM 113 CA VAL A 8 -5.189 -3.922 11.557 1.00 0.00 C ATOM 114 C VAL A 8 -4.141 -3.291 12.476 1.00 0.00 C ATOM 115 O VAL A 8 -4.207 -3.442 13.695 1.00 0.00 O ATOM 116 CB VAL A 8 -4.681 -5.178 10.845 1.00 0.00 C ATOM 117 CG1 VAL A 8 -4.309 -6.267 11.854 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.712 -5.693 9.839 1.00 0.00 C ATOM 0 H VAL A 8 -4.935 -2.717 9.862 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.024 -4.234 12.183 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.780 -4.909 10.294 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.951 -7.149 11.322 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.524 -5.898 12.515 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.186 -6.531 12.445 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.326 -6.586 9.347 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.638 -5.937 10.360 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.908 -4.923 9.092 1.00 0.00 H new ATOM 128 N CYS A 9 -3.198 -2.597 11.856 1.00 0.00 N ATOM 129 CA CYS A 9 -2.137 -1.942 12.602 1.00 0.00 C ATOM 130 C CYS A 9 -2.242 -0.435 12.363 1.00 0.00 C ATOM 131 O CYS A 9 -2.544 0.324 13.283 1.00 0.00 O ATOM 132 CB CYS A 9 -0.759 -2.486 12.222 1.00 0.00 C ATOM 133 SG CYS A 9 -0.570 -2.935 10.458 1.00 0.00 S ATOM 0 H CYS A 9 -3.147 -2.474 10.845 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.255 -2.149 13.666 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.007 -1.739 12.475 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.551 -3.366 12.831 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.867 -4.190 10.296 1.00 0.00 H new ATOM 138 N GLY A 10 -1.986 -0.045 11.123 1.00 0.00 N ATOM 139 CA GLY A 10 -2.048 1.358 10.752 1.00 0.00 C ATOM 140 C GLY A 10 -0.865 1.741 9.859 1.00 0.00 C ATOM 141 O GLY A 10 -0.037 2.583 10.199 1.00 0.00 O ATOM 0 H GLY A 10 -1.735 -0.677 10.362 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.983 1.559 10.229 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.046 1.976 11.650 1.00 0.00 H new ATOM 145 N TYR A 11 -0.806 1.095 8.693 1.00 0.00 N ATOM 146 CA TYR A 11 0.253 1.343 7.736 1.00 0.00 C ATOM 147 C TYR A 11 -0.295 2.119 6.548 1.00 0.00 C ATOM 148 O TYR A 11 -0.988 1.529 5.720 1.00 0.00 O ATOM 149 CB TYR A 11 0.850 0.013 7.284 1.00 0.00 C ATOM 150 CG TYR A 11 1.879 0.155 6.188 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.086 0.816 6.443 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.625 -0.374 4.917 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.041 0.948 5.427 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.580 -0.243 3.901 1.00 0.00 C ATOM 155 CZ TYR A 11 3.787 0.419 4.156 1.00 0.00 C ATOM 156 OH TYR A 11 4.717 0.547 3.167 1.00 0.00 O ATOM 0 H TYR A 11 -1.486 0.395 8.396 1.00 0.00 H new ATOM 0 HA TYR A 11 1.037 1.939 8.203 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.309 -0.480 8.141 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.047 -0.637 6.935 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.281 1.224 7.424 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.693 -0.883 4.720 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.973 1.458 5.624 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.385 -0.653 2.921 1.00 0.00 H new ATOM 0 HH TYR A 11 4.870 -0.325 2.747 1.00 0.00 H new ATOM 166 N GLU A 12 0.018 3.405 6.484 1.00 0.00 N ATOM 167 CA GLU A 12 -0.455 4.237 5.390 1.00 0.00 C ATOM 168 C GLU A 12 0.428 4.044 4.156 1.00 0.00 C ATOM 169 O GLU A 12 1.557 4.524 4.079 1.00 0.00 O ATOM 170 CB GLU A 12 -0.505 5.709 5.803 1.00 0.00 C ATOM 171 CG GLU A 12 0.898 6.245 6.097 1.00 0.00 C ATOM 172 CD GLU A 12 0.878 7.211 7.283 1.00 0.00 C ATOM 173 OE1 GLU A 12 0.234 6.927 8.304 1.00 0.00 O ATOM 174 OE2 GLU A 12 1.565 8.290 7.118 1.00 0.00 O ATOM 0 H GLU A 12 0.593 3.891 7.172 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.470 3.929 5.138 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.964 6.298 5.009 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.133 5.821 6.687 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.571 5.415 6.311 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.289 6.753 5.216 1.00 0.00 H new ATOM 181 N TYR A 13 -0.119 3.318 3.178 1.00 0.00 N ATOM 182 CA TYR A 13 0.590 3.042 1.945 1.00 0.00 C ATOM 183 C TYR A 13 0.546 4.265 1.040 1.00 0.00 C ATOM 184 O TYR A 13 -0.521 4.861 0.897 1.00 0.00 O ATOM 185 CB TYR A 13 -0.043 1.836 1.256 1.00 0.00 C ATOM 186 CG TYR A 13 0.501 1.579 -0.129 1.00 0.00 C ATOM 187 CD1 TYR A 13 1.663 0.816 -0.295 1.00 0.00 C ATOM 188 CD2 TYR A 13 -0.157 2.104 -1.248 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.167 0.577 -1.579 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.347 1.866 -2.532 1.00 0.00 C ATOM 191 CZ TYR A 13 1.509 1.102 -2.698 1.00 0.00 C ATOM 192 OH TYR A 13 2.000 0.870 -3.949 1.00 0.00 O ATOM 0 H TYR A 13 -1.054 2.913 3.225 1.00 0.00 H new ATOM 0 HA TYR A 13 1.633 2.814 2.163 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.118 0.951 1.871 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.120 1.988 1.192 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.171 0.412 0.568 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.053 2.693 -1.120 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.063 -0.012 -1.706 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.160 2.272 -3.395 1.00 0.00 H new ATOM 0 HH TYR A 13 1.759 1.615 -4.538 1.00 0.00 H new ATOM 202 N ASP A 14 1.683 4.610 0.454 1.00 0.00 N ATOM 203 CA ASP A 14 1.750 5.762 -0.429 1.00 0.00 C ATOM 204 C ASP A 14 2.187 5.306 -1.822 1.00 0.00 C ATOM 205 O ASP A 14 3.032 4.429 -1.987 1.00 0.00 O ATOM 206 CB ASP A 14 2.771 6.784 0.075 1.00 0.00 C ATOM 207 CG ASP A 14 2.336 7.579 1.308 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.279 7.044 2.425 1.00 0.00 O ATOM 209 OD2 ASP A 14 2.042 8.815 1.084 1.00 0.00 O ATOM 0 H ASP A 14 2.565 4.112 0.573 1.00 0.00 H new ATOM 0 HA ASP A 14 0.763 6.223 -0.458 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.700 6.263 0.306 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.990 7.484 -0.731 1.00 0.00 H new ATOM 214 N PRO A 15 1.582 5.930 -2.836 1.00 0.00 N ATOM 215 CA PRO A 15 1.842 5.658 -4.233 1.00 0.00 C ATOM 216 C PRO A 15 3.023 6.495 -4.704 1.00 0.00 C ATOM 217 O PRO A 15 3.682 6.104 -5.667 1.00 0.00 O ATOM 218 CB PRO A 15 0.560 6.065 -4.957 1.00 0.00 C ATOM 219 CG PRO A 15 0.162 7.326 -4.101 1.00 0.00 C ATOM 220 CD PRO A 15 0.584 6.965 -2.678 1.00 0.00 C ATOM 0 HA PRO A 15 2.095 4.615 -4.422 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.731 6.308 -6.006 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.201 5.285 -4.931 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.673 8.222 -4.452 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.908 7.525 -4.160 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.992 7.830 -2.156 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.264 6.610 -2.093 1.00 0.00 H new ATOM 228 N ALA A 16 3.265 7.612 -4.033 1.00 0.00 N ATOM 229 CA ALA A 16 4.368 8.483 -4.403 1.00 0.00 C ATOM 230 C ALA A 16 5.687 7.843 -3.965 1.00 0.00 C ATOM 231 O ALA A 16 6.720 8.047 -4.599 1.00 0.00 O ATOM 232 CB ALA A 16 4.156 9.865 -3.782 1.00 0.00 C ATOM 0 H ALA A 16 2.716 7.934 -3.236 1.00 0.00 H new ATOM 0 HA ALA A 16 4.409 8.613 -5.484 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.983 10.519 -4.059 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.220 10.288 -4.147 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.114 9.774 -2.697 1.00 0.00 H new ATOM 238 N LYS A 17 5.608 7.081 -2.884 1.00 0.00 N ATOM 239 CA LYS A 17 6.782 6.409 -2.354 1.00 0.00 C ATOM 240 C LYS A 17 6.775 4.947 -2.805 1.00 0.00 C ATOM 241 O LYS A 17 7.796 4.427 -3.253 1.00 0.00 O ATOM 242 CB LYS A 17 6.861 6.585 -0.836 1.00 0.00 C ATOM 243 CG LYS A 17 8.042 7.476 -0.448 1.00 0.00 C ATOM 244 CD LYS A 17 8.666 7.014 0.871 1.00 0.00 C ATOM 245 CE LYS A 17 9.967 7.768 1.156 1.00 0.00 C ATOM 246 NZ LYS A 17 9.692 9.203 1.396 1.00 0.00 N ATOM 0 H LYS A 17 4.749 6.914 -2.361 1.00 0.00 H new ATOM 0 HA LYS A 17 7.691 6.861 -2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.934 7.024 -0.469 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.964 5.611 -0.358 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.793 7.455 -1.237 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.708 8.509 -0.354 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.962 7.176 1.687 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.864 5.943 0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.462 7.336 2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.650 7.658 0.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.572 9.684 1.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.318 9.635 0.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.992 9.299 2.159 1.00 0.00 H new ATOM 257 N GLY A 18 5.613 4.325 -2.670 1.00 0.00 N ATOM 258 CA GLY A 18 5.460 2.933 -3.058 1.00 0.00 C ATOM 259 C GLY A 18 5.844 1.999 -1.909 1.00 0.00 C ATOM 260 O GLY A 18 5.296 2.099 -0.812 1.00 0.00 O ATOM 0 H GLY A 18 4.769 4.759 -2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.428 2.746 -3.354 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.084 2.723 -3.926 1.00 0.00 H new ATOM 264 N ASP A 19 6.783 1.110 -2.200 1.00 0.00 N ATOM 265 CA ASP A 19 7.247 0.159 -1.204 1.00 0.00 C ATOM 266 C ASP A 19 8.575 -0.446 -1.663 1.00 0.00 C ATOM 267 O ASP A 19 8.653 -1.589 -2.109 1.00 0.00 O ATOM 268 CB ASP A 19 6.245 -0.983 -1.025 1.00 0.00 C ATOM 269 CG ASP A 19 5.296 -0.830 0.165 1.00 0.00 C ATOM 270 OD1 ASP A 19 4.356 -0.022 0.133 1.00 0.00 O ATOM 271 OD2 ASP A 19 5.556 -1.594 1.171 1.00 0.00 O ATOM 0 H ASP A 19 7.235 1.028 -3.111 1.00 0.00 H new ATOM 0 HA ASP A 19 7.363 0.690 -0.259 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.651 -1.071 -1.935 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.797 -1.916 -0.913 1.00 0.00 H new ATOM 313 N GLY A 23 10.031 -4.797 -3.290 1.00 0.00 N ATOM 314 CA GLY A 23 10.083 -4.939 -4.735 1.00 0.00 C ATOM 315 C GLY A 23 9.106 -3.978 -5.416 1.00 0.00 C ATOM 316 O GLY A 23 8.353 -4.379 -6.302 1.00 0.00 O ATOM 0 HA2 GLY A 23 11.096 -4.743 -5.087 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.842 -5.965 -5.012 1.00 0.00 H new ATOM 320 N ILE A 24 9.150 -2.729 -4.977 1.00 0.00 N ATOM 321 CA ILE A 24 8.278 -1.709 -5.533 1.00 0.00 C ATOM 322 C ILE A 24 9.086 -0.433 -5.778 1.00 0.00 C ATOM 323 O ILE A 24 9.922 -0.056 -4.959 1.00 0.00 O ATOM 324 CB ILE A 24 7.057 -1.501 -4.635 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.517 -2.838 -4.125 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.981 -0.685 -5.355 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.905 -3.654 -5.266 1.00 0.00 C ATOM 0 H ILE A 24 9.776 -2.400 -4.242 1.00 0.00 H new ATOM 0 HA ILE A 24 7.884 -2.028 -6.498 1.00 0.00 H new ATOM 0 HB ILE A 24 7.368 -0.926 -3.763 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.322 -3.405 -3.659 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.765 -2.661 -3.356 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.124 -0.551 -4.695 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.385 0.290 -5.627 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.667 -1.212 -6.256 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.529 -4.600 -4.876 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.084 -3.094 -5.714 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.666 -3.850 -6.022 1.00 0.00 H new ATOM 339 N LYS A 25 8.807 0.198 -6.910 1.00 0.00 N ATOM 340 CA LYS A 25 9.497 1.424 -7.273 1.00 0.00 C ATOM 341 C LYS A 25 8.567 2.616 -7.037 1.00 0.00 C ATOM 342 O LYS A 25 7.354 2.545 -7.220 1.00 0.00 O ATOM 343 CB LYS A 25 10.030 1.334 -8.705 1.00 0.00 C ATOM 344 CG LYS A 25 11.559 1.289 -8.718 1.00 0.00 C ATOM 345 CD LYS A 25 12.064 -0.153 -8.811 1.00 0.00 C ATOM 346 CE LYS A 25 11.654 -0.793 -10.138 1.00 0.00 C ATOM 347 NZ LYS A 25 10.589 -1.798 -9.922 1.00 0.00 N ATOM 0 H LYS A 25 8.113 -0.117 -7.587 1.00 0.00 H new ATOM 0 HA LYS A 25 10.372 1.571 -6.640 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.632 0.442 -9.190 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.683 2.192 -9.281 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.936 1.866 -9.563 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.948 1.757 -7.814 1.00 0.00 H new ATOM 0 HD2 LYS A 25 13.150 -0.169 -8.716 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.663 -0.737 -7.982 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.302 -0.024 -10.826 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.519 -1.266 -10.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.002 -2.752 -9.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.145 -1.639 -8.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.871 -1.710 -10.670 1.00 0.00 H new ATOM 358 N PRO A 26 9.174 3.730 -6.619 1.00 0.00 N ATOM 359 CA PRO A 26 8.491 4.973 -6.336 1.00 0.00 C ATOM 360 C PRO A 26 7.520 5.291 -7.465 1.00 0.00 C ATOM 361 O PRO A 26 7.944 5.333 -8.618 1.00 0.00 O ATOM 362 CB PRO A 26 9.600 6.020 -6.257 1.00 0.00 C ATOM 363 CG PRO A 26 10.796 5.267 -5.864 1.00 0.00 C ATOM 364 CD PRO A 26 10.598 3.849 -6.394 1.00 0.00 C ATOM 0 HA PRO A 26 7.908 4.937 -5.416 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.743 6.518 -7.216 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.362 6.794 -5.528 1.00 0.00 H new ATOM 0 HG2 PRO A 26 11.695 5.718 -6.284 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.916 5.265 -4.781 1.00 0.00 H new ATOM 0 HD2 PRO A 26 11.158 3.690 -7.316 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.948 3.107 -5.676 1.00 0.00 H new ATOM 372 N GLY A 27 6.258 5.504 -7.121 1.00 0.00 N ATOM 373 CA GLY A 27 5.252 5.813 -8.122 1.00 0.00 C ATOM 374 C GLY A 27 4.578 4.538 -8.634 1.00 0.00 C ATOM 375 O GLY A 27 4.630 4.240 -9.826 1.00 0.00 O ATOM 0 H GLY A 27 5.910 5.469 -6.163 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.502 6.479 -7.695 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.713 6.344 -8.955 1.00 0.00 H new ATOM 379 N THR A 28 3.961 3.820 -7.707 1.00 0.00 N ATOM 380 CA THR A 28 3.278 2.584 -8.050 1.00 0.00 C ATOM 381 C THR A 28 1.853 2.590 -7.492 1.00 0.00 C ATOM 382 O THR A 28 1.656 2.728 -6.286 1.00 0.00 O ATOM 383 CB THR A 28 4.126 1.418 -7.538 1.00 0.00 C ATOM 384 OG1 THR A 28 5.385 1.595 -8.182 1.00 0.00 O ATOM 385 CG2 THR A 28 3.631 0.064 -8.053 1.00 0.00 C ATOM 0 H THR A 28 3.920 4.070 -6.719 1.00 0.00 H new ATOM 0 HA THR A 28 3.171 2.477 -9.129 1.00 0.00 H new ATOM 0 HB THR A 28 4.120 1.416 -6.448 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.965 2.149 -7.619 1.00 0.00 H new ATOM 0 HG21 THR A 28 4.267 -0.729 -7.660 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.605 -0.097 -7.724 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.668 0.053 -9.142 1.00 0.00 H new ATOM 393 N LYS A 29 0.897 2.439 -8.396 1.00 0.00 N ATOM 394 CA LYS A 29 -0.503 2.425 -8.010 1.00 0.00 C ATOM 395 C LYS A 29 -0.748 1.269 -7.037 1.00 0.00 C ATOM 396 O LYS A 29 0.000 0.293 -7.027 1.00 0.00 O ATOM 397 CB LYS A 29 -1.401 2.387 -9.248 1.00 0.00 C ATOM 398 CG LYS A 29 -1.527 3.776 -9.877 1.00 0.00 C ATOM 399 CD LYS A 29 -1.333 3.712 -11.393 1.00 0.00 C ATOM 400 CE LYS A 29 -2.334 4.617 -12.113 1.00 0.00 C ATOM 401 NZ LYS A 29 -1.628 5.568 -13.001 1.00 0.00 N ATOM 0 H LYS A 29 1.065 2.325 -9.396 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.762 3.345 -7.485 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.991 1.689 -9.978 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.389 2.017 -8.974 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.508 4.194 -9.650 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -0.786 4.445 -9.440 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.317 4.014 -11.646 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.455 2.684 -11.736 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.027 4.011 -12.697 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.928 5.165 -11.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.322 6.175 -13.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.985 6.158 -12.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.080 5.040 -13.710 1.00 0.00 H new ATOM 412 N PHE A 30 -1.798 1.419 -6.243 1.00 0.00 N ATOM 413 CA PHE A 30 -2.151 0.400 -5.269 1.00 0.00 C ATOM 414 C PHE A 30 -2.868 -0.774 -5.939 1.00 0.00 C ATOM 415 O PHE A 30 -3.127 -1.793 -5.301 1.00 0.00 O ATOM 416 CB PHE A 30 -3.099 1.053 -4.262 1.00 0.00 C ATOM 417 CG PHE A 30 -3.495 0.142 -3.099 1.00 0.00 C ATOM 418 CD1 PHE A 30 -2.661 -0.004 -2.034 1.00 0.00 C ATOM 419 CD2 PHE A 30 -4.681 -0.523 -3.129 1.00 0.00 C ATOM 420 CE1 PHE A 30 -3.028 -0.850 -0.955 1.00 0.00 C ATOM 421 CE2 PHE A 30 -5.049 -1.369 -2.049 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.214 -1.515 -0.985 1.00 0.00 C ATOM 0 H PHE A 30 -2.416 2.231 -6.254 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.250 0.016 -4.790 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.626 1.950 -3.863 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.001 1.373 -4.783 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.719 0.524 -2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.343 -0.408 -3.974 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.365 -0.966 -0.110 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.991 -1.896 -2.073 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.493 -2.159 -0.164 1.00 0.00 H new ATOM 432 N GLU A 31 -3.168 -0.592 -7.217 1.00 0.00 N ATOM 433 CA GLU A 31 -3.849 -1.623 -7.980 1.00 0.00 C ATOM 434 C GLU A 31 -2.840 -2.435 -8.795 1.00 0.00 C ATOM 435 O GLU A 31 -3.124 -3.563 -9.195 1.00 0.00 O ATOM 436 CB GLU A 31 -4.923 -1.016 -8.886 1.00 0.00 C ATOM 437 CG GLU A 31 -6.236 -1.793 -8.776 1.00 0.00 C ATOM 438 CD GLU A 31 -7.437 -0.844 -8.794 1.00 0.00 C ATOM 439 OE1 GLU A 31 -7.794 -0.394 -7.640 1.00 0.00 O ATOM 440 OE2 GLU A 31 -7.989 -0.564 -9.869 1.00 0.00 O ATOM 0 H GLU A 31 -2.952 0.255 -7.743 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.347 -2.295 -7.281 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.089 0.026 -8.612 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.578 -1.023 -9.920 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.314 -2.501 -9.601 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.242 -2.376 -7.855 1.00 0.00 H new ATOM 447 N ASP A 32 -1.682 -1.830 -9.016 1.00 0.00 N ATOM 448 CA ASP A 32 -0.630 -2.483 -9.776 1.00 0.00 C ATOM 449 C ASP A 32 0.240 -3.310 -8.827 1.00 0.00 C ATOM 450 O ASP A 32 1.220 -3.920 -9.250 1.00 0.00 O ATOM 451 CB ASP A 32 0.270 -1.455 -10.466 1.00 0.00 C ATOM 452 CG ASP A 32 -0.454 -0.491 -11.407 1.00 0.00 C ATOM 453 OD1 ASP A 32 -1.697 -0.285 -11.126 1.00 0.00 O ATOM 454 OD2 ASP A 32 0.138 0.038 -12.360 1.00 0.00 O ATOM 0 H ASP A 32 -1.449 -0.895 -8.682 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.100 -3.115 -10.529 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.785 -0.874 -9.701 1.00 0.00 H new ATOM 0 HB3 ASP A 32 1.035 -1.986 -11.032 1.00 0.00 H new ATOM 459 N LEU A 33 -0.151 -3.304 -7.561 1.00 0.00 N ATOM 460 CA LEU A 33 0.580 -4.047 -6.549 1.00 0.00 C ATOM 461 C LEU A 33 0.553 -5.537 -6.896 1.00 0.00 C ATOM 462 O LEU A 33 -0.421 -6.065 -7.427 1.00 0.00 O ATOM 463 CB LEU A 33 0.036 -3.730 -5.154 1.00 0.00 C ATOM 464 CG LEU A 33 0.350 -2.334 -4.612 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.583 -1.972 -3.456 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.824 -2.218 -4.218 1.00 0.00 C ATOM 0 H LEU A 33 -0.964 -2.796 -7.213 1.00 0.00 H new ATOM 0 HA LEU A 33 1.626 -3.742 -6.535 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.047 -3.856 -5.171 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.432 -4.467 -4.455 1.00 0.00 H new ATOM 0 HG LEU A 33 0.172 -1.610 -5.407 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.338 -0.975 -3.089 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.616 -1.987 -3.804 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.461 -2.695 -2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.021 -1.216 -3.836 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.053 -2.952 -3.446 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.450 -2.403 -5.091 1.00 0.00 H new ATOM 478 N PRO A 34 1.661 -6.211 -6.578 1.00 0.00 N ATOM 479 CA PRO A 34 1.851 -7.626 -6.814 1.00 0.00 C ATOM 480 C PRO A 34 0.581 -8.380 -6.447 1.00 0.00 C ATOM 481 O PRO A 34 -0.280 -7.805 -5.782 1.00 0.00 O ATOM 482 CB PRO A 34 3.007 -8.023 -5.900 1.00 0.00 C ATOM 483 CG PRO A 34 3.815 -6.773 -5.797 1.00 0.00 C ATOM 484 CD PRO A 34 2.825 -5.621 -5.953 1.00 0.00 C ATOM 0 HA PRO A 34 2.068 -7.857 -7.857 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.652 -8.353 -4.924 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.588 -8.843 -6.321 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.330 -6.719 -4.838 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.581 -6.738 -6.572 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.575 -5.182 -4.987 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.241 -4.823 -6.568 1.00 0.00 H new ATOM 492 N ASP A 35 0.486 -9.629 -6.879 1.00 0.00 N ATOM 493 CA ASP A 35 -0.687 -10.435 -6.585 1.00 0.00 C ATOM 494 C ASP A 35 -0.392 -11.337 -5.385 1.00 0.00 C ATOM 495 O ASP A 35 -1.038 -12.367 -5.204 1.00 0.00 O ATOM 496 CB ASP A 35 -1.051 -11.331 -7.771 1.00 0.00 C ATOM 497 CG ASP A 35 -1.268 -10.595 -9.094 1.00 0.00 C ATOM 498 OD1 ASP A 35 -0.211 -10.052 -9.597 1.00 0.00 O ATOM 499 OD2 ASP A 35 -2.391 -10.542 -9.619 1.00 0.00 O ATOM 0 H ASP A 35 1.202 -10.102 -7.430 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.516 -9.760 -6.375 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.259 -12.067 -7.908 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.959 -11.882 -7.526 1.00 0.00 H new ATOM 504 N ASP A 36 0.585 -10.915 -4.595 1.00 0.00 N ATOM 505 CA ASP A 36 0.973 -11.672 -3.416 1.00 0.00 C ATOM 506 C ASP A 36 1.476 -10.708 -2.340 1.00 0.00 C ATOM 507 O ASP A 36 2.192 -11.113 -1.425 1.00 0.00 O ATOM 508 CB ASP A 36 2.102 -12.652 -3.739 1.00 0.00 C ATOM 509 CG ASP A 36 3.262 -12.061 -4.543 1.00 0.00 C ATOM 510 OD1 ASP A 36 4.188 -11.505 -3.836 1.00 0.00 O ATOM 511 OD2 ASP A 36 3.280 -12.128 -5.781 1.00 0.00 O ATOM 0 H ASP A 36 1.119 -10.060 -4.748 1.00 0.00 H new ATOM 0 HA ASP A 36 0.102 -12.227 -3.069 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.494 -13.052 -2.804 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.686 -13.492 -4.295 1.00 0.00 H new ATOM 516 N TRP A 37 1.082 -9.451 -2.485 1.00 0.00 N ATOM 517 CA TRP A 37 1.485 -8.427 -1.536 1.00 0.00 C ATOM 518 C TRP A 37 0.495 -8.449 -0.369 1.00 0.00 C ATOM 519 O TRP A 37 -0.697 -8.677 -0.566 1.00 0.00 O ATOM 520 CB TRP A 37 1.579 -7.059 -2.214 1.00 0.00 C ATOM 521 CG TRP A 37 2.189 -5.968 -1.332 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.481 -5.633 -1.208 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.475 -5.077 -0.449 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.651 -4.595 -0.314 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.392 -4.246 0.162 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.100 -4.976 -0.177 1.00 0.00 C ATOM 527 CZ2 TRP A 37 2.034 -3.256 1.084 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.242 -3.981 0.748 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.669 -3.137 1.372 1.00 0.00 C ATOM 0 H TRP A 37 0.488 -9.119 -3.245 1.00 0.00 H new ATOM 0 HA TRP A 37 2.484 -8.630 -1.150 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.176 -7.155 -3.121 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.581 -6.748 -2.521 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.288 -6.115 -1.741 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.537 -4.163 -0.051 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.635 -5.615 -0.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.771 -2.618 1.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.287 -3.861 0.993 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.326 -2.393 2.076 1.00 0.00 H new ATOM 540 N ALA A 38 1.027 -8.207 0.820 1.00 0.00 N ATOM 541 CA ALA A 38 0.206 -8.196 2.019 1.00 0.00 C ATOM 542 C ALA A 38 0.809 -7.227 3.037 1.00 0.00 C ATOM 543 O ALA A 38 2.014 -6.979 3.024 1.00 0.00 O ATOM 544 CB ALA A 38 0.086 -9.619 2.569 1.00 0.00 C ATOM 0 H ALA A 38 2.016 -8.017 0.979 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.801 -7.848 1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.530 -9.611 3.468 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.376 -10.261 1.819 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.078 -10.000 2.812 1.00 0.00 H new ATOM 550 N CYS A 39 -0.055 -6.704 3.894 1.00 0.00 N ATOM 551 CA CYS A 39 0.377 -5.767 4.916 1.00 0.00 C ATOM 552 C CYS A 39 1.681 -6.288 5.524 1.00 0.00 C ATOM 553 O CYS A 39 1.697 -7.183 6.366 1.00 0.00 O ATOM 554 CB CYS A 39 -0.702 -5.551 5.979 1.00 0.00 C ATOM 555 SG CYS A 39 -0.270 -4.333 7.274 1.00 0.00 S ATOM 0 H CYS A 39 -1.054 -6.912 3.901 1.00 0.00 H new ATOM 0 HA CYS A 39 0.551 -4.789 4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.618 -5.226 5.486 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.918 -6.507 6.456 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.357 -3.806 7.754 1.00 0.00 H new ATOM 560 N PRO A 40 2.790 -5.698 5.071 1.00 0.00 N ATOM 561 CA PRO A 40 4.129 -6.031 5.509 1.00 0.00 C ATOM 562 C PRO A 40 4.314 -5.603 6.957 1.00 0.00 C ATOM 563 O PRO A 40 5.379 -5.854 7.520 1.00 0.00 O ATOM 564 CB PRO A 40 5.051 -5.243 4.582 1.00 0.00 C ATOM 565 CG PRO A 40 4.194 -4.721 3.446 1.00 0.00 C ATOM 566 CD PRO A 40 2.808 -4.642 4.082 1.00 0.00 C ATOM 0 HA PRO A 40 4.336 -7.100 5.465 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.525 -4.420 5.117 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.851 -5.879 4.202 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.535 -3.747 3.096 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.208 -5.392 2.587 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.639 -3.668 4.541 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.024 -4.784 3.338 1.00 0.00 H new ATOM 574 N VAL A 41 3.295 -4.974 7.525 1.00 0.00 N ATOM 575 CA VAL A 41 3.370 -4.521 8.904 1.00 0.00 C ATOM 576 C VAL A 41 2.919 -5.650 9.833 1.00 0.00 C ATOM 577 O VAL A 41 3.717 -6.183 10.601 1.00 0.00 O ATOM 578 CB VAL A 41 2.553 -3.240 9.079 1.00 0.00 C ATOM 579 CG1 VAL A 41 2.708 -2.679 10.494 1.00 0.00 C ATOM 580 CG2 VAL A 41 2.939 -2.195 8.030 1.00 0.00 C ATOM 0 H VAL A 41 2.413 -4.767 7.055 1.00 0.00 H new ATOM 0 HA VAL A 41 4.398 -4.274 9.169 1.00 0.00 H new ATOM 0 HB VAL A 41 1.503 -3.491 8.931 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.117 -1.768 10.591 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.360 -3.416 11.218 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.757 -2.452 10.683 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.343 -1.294 8.177 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.997 -1.951 8.131 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.753 -2.594 7.033 1.00 0.00 H new ATOM 590 N CYS A 42 1.640 -5.981 9.731 1.00 0.00 N ATOM 591 CA CYS A 42 1.072 -7.037 10.552 1.00 0.00 C ATOM 592 C CYS A 42 0.960 -8.301 9.698 1.00 0.00 C ATOM 593 O CYS A 42 1.263 -9.398 10.164 1.00 0.00 O ATOM 594 CB CYS A 42 -0.277 -6.628 11.146 1.00 0.00 C ATOM 595 SG CYS A 42 -1.571 -6.232 9.914 1.00 0.00 S ATOM 0 H CYS A 42 0.981 -5.536 9.092 1.00 0.00 H new ATOM 0 HA CYS A 42 1.725 -7.231 11.403 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.637 -7.436 11.783 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.127 -5.759 11.787 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.053 -5.527 8.952 1.00 0.00 H new ATOM 600 N GLY A 43 0.523 -8.106 8.462 1.00 0.00 N ATOM 601 CA GLY A 43 0.367 -9.217 7.539 1.00 0.00 C ATOM 602 C GLY A 43 -0.973 -9.135 6.805 1.00 0.00 C ATOM 603 O GLY A 43 -1.082 -9.562 5.656 1.00 0.00 O ATOM 0 H GLY A 43 0.272 -7.195 8.079 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.183 -9.211 6.816 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.430 -10.159 8.084 1.00 0.00 H new ATOM 607 N ALA A 44 -1.959 -8.583 7.497 1.00 0.00 N ATOM 608 CA ALA A 44 -3.286 -8.440 6.925 1.00 0.00 C ATOM 609 C ALA A 44 -3.176 -8.372 5.401 1.00 0.00 C ATOM 610 O ALA A 44 -2.318 -7.670 4.868 1.00 0.00 O ATOM 611 CB ALA A 44 -3.966 -7.203 7.516 1.00 0.00 C ATOM 0 H ALA A 44 -1.865 -8.229 8.449 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.905 -9.302 7.172 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.962 -7.095 7.087 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -4.047 -7.314 8.597 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.374 -6.317 7.285 1.00 0.00 H new ATOM 617 N SER A 45 -4.055 -9.113 4.742 1.00 0.00 N ATOM 618 CA SER A 45 -4.067 -9.146 3.289 1.00 0.00 C ATOM 619 C SER A 45 -4.168 -7.723 2.734 1.00 0.00 C ATOM 620 O SER A 45 -4.045 -6.752 3.480 1.00 0.00 O ATOM 621 CB SER A 45 -5.222 -10.002 2.767 1.00 0.00 C ATOM 622 OG SER A 45 -4.899 -10.639 1.534 1.00 0.00 O ATOM 0 H SER A 45 -4.764 -9.695 5.188 1.00 0.00 H new ATOM 0 HA SER A 45 -3.134 -9.597 2.950 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.478 -10.758 3.510 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.105 -9.377 2.632 1.00 0.00 H new ATOM 0 HG SER A 45 -5.661 -11.177 1.235 1.00 0.00 H new ATOM 628 N LYS A 46 -4.391 -7.645 1.431 1.00 0.00 N ATOM 629 CA LYS A 46 -4.510 -6.358 0.768 1.00 0.00 C ATOM 630 C LYS A 46 -5.976 -5.918 0.777 1.00 0.00 C ATOM 631 O LYS A 46 -6.400 -5.142 -0.077 1.00 0.00 O ATOM 632 CB LYS A 46 -3.896 -6.417 -0.632 1.00 0.00 C ATOM 633 CG LYS A 46 -3.684 -5.012 -1.198 1.00 0.00 C ATOM 634 CD LYS A 46 -2.922 -5.063 -2.524 1.00 0.00 C ATOM 635 CE LYS A 46 -3.833 -4.690 -3.695 1.00 0.00 C ATOM 636 NZ LYS A 46 -4.619 -5.865 -4.135 1.00 0.00 N ATOM 0 H LYS A 46 -4.492 -8.453 0.816 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.944 -5.599 1.308 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.943 -6.945 -0.593 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.548 -6.985 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.649 -4.527 -1.348 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.131 -4.407 -0.480 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.074 -4.379 -2.487 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.518 -6.064 -2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.506 -3.885 -3.398 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.234 -4.315 -4.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.232 -5.595 -4.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.973 -6.621 -4.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.205 -6.206 -3.346 1.00 0.00 H new ATOM 647 N ASP A 47 -6.708 -6.433 1.754 1.00 0.00 N ATOM 648 CA ASP A 47 -8.117 -6.103 1.886 1.00 0.00 C ATOM 649 C ASP A 47 -8.355 -5.434 3.242 1.00 0.00 C ATOM 650 O ASP A 47 -9.461 -4.979 3.528 1.00 0.00 O ATOM 651 CB ASP A 47 -8.986 -7.360 1.820 1.00 0.00 C ATOM 652 CG ASP A 47 -10.379 -7.153 1.221 1.00 0.00 C ATOM 653 OD1 ASP A 47 -10.722 -6.051 0.767 1.00 0.00 O ATOM 654 OD2 ASP A 47 -11.138 -8.196 1.232 1.00 0.00 O ATOM 0 H ASP A 47 -6.352 -7.076 2.461 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.385 -5.436 1.067 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.463 -8.115 1.233 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.096 -7.761 2.828 1.00 0.00 H new ATOM 659 N ALA A 48 -7.298 -5.397 4.040 1.00 0.00 N ATOM 660 CA ALA A 48 -7.378 -4.792 5.359 1.00 0.00 C ATOM 661 C ALA A 48 -7.018 -3.308 5.258 1.00 0.00 C ATOM 662 O ALA A 48 -6.713 -2.670 6.264 1.00 0.00 O ATOM 663 CB ALA A 48 -6.464 -5.549 6.325 1.00 0.00 C ATOM 0 H ALA A 48 -6.382 -5.776 3.799 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.393 -4.859 5.750 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.524 -5.095 7.314 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.780 -6.591 6.384 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.436 -5.501 5.966 1.00 0.00 H new ATOM 669 N PHE A 49 -7.065 -2.803 4.034 1.00 0.00 N ATOM 670 CA PHE A 49 -6.747 -1.407 3.788 1.00 0.00 C ATOM 671 C PHE A 49 -7.975 -0.645 3.286 1.00 0.00 C ATOM 672 O PHE A 49 -8.861 -1.229 2.665 1.00 0.00 O ATOM 673 CB PHE A 49 -5.666 -1.378 2.705 1.00 0.00 C ATOM 674 CG PHE A 49 -4.260 -1.689 3.221 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.833 -2.978 3.300 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.436 -0.676 3.602 1.00 0.00 C ATOM 677 CE1 PHE A 49 -2.528 -3.266 3.779 1.00 0.00 C ATOM 678 CE2 PHE A 49 -2.131 -0.964 4.081 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.704 -2.253 4.159 1.00 0.00 C ATOM 0 H PHE A 49 -7.319 -3.336 3.202 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.411 -0.934 4.711 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.925 -2.098 1.929 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.661 -0.393 2.237 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.487 -3.783 2.998 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.775 0.348 3.540 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.190 -4.290 3.842 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.477 -0.159 4.384 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.711 -2.472 4.523 1.00 0.00 H new ATOM 689 N GLU A 50 -7.988 0.648 3.574 1.00 0.00 N ATOM 690 CA GLU A 50 -9.093 1.496 3.160 1.00 0.00 C ATOM 691 C GLU A 50 -8.678 2.968 3.204 1.00 0.00 C ATOM 692 O GLU A 50 -7.895 3.371 4.063 1.00 0.00 O ATOM 693 CB GLU A 50 -10.329 1.249 4.027 1.00 0.00 C ATOM 694 CG GLU A 50 -11.275 2.451 3.988 1.00 0.00 C ATOM 695 CD GLU A 50 -12.667 2.069 4.498 1.00 0.00 C ATOM 696 OE1 GLU A 50 -13.520 1.640 3.708 1.00 0.00 O ATOM 697 OE2 GLU A 50 -12.846 2.232 5.765 1.00 0.00 O ATOM 0 H GLU A 50 -7.251 1.129 4.089 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.354 1.243 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.852 0.359 3.677 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.024 1.055 5.055 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.869 3.258 4.598 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.348 2.828 2.968 1.00 0.00 H new ATOM 704 N LYS A 51 -9.221 3.732 2.267 1.00 0.00 N ATOM 705 CA LYS A 51 -8.917 5.150 2.188 1.00 0.00 C ATOM 706 C LYS A 51 -8.862 5.735 3.601 1.00 0.00 C ATOM 707 O LYS A 51 -9.898 5.973 4.219 1.00 0.00 O ATOM 708 CB LYS A 51 -9.911 5.861 1.267 1.00 0.00 C ATOM 709 CG LYS A 51 -9.218 6.956 0.454 1.00 0.00 C ATOM 710 CD LYS A 51 -9.957 7.213 -0.861 1.00 0.00 C ATOM 711 CE LYS A 51 -9.280 6.482 -2.022 1.00 0.00 C ATOM 712 NZ LYS A 51 -10.113 6.564 -3.243 1.00 0.00 N ATOM 0 H LYS A 51 -9.870 3.395 1.556 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.936 5.304 1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -10.369 5.137 0.593 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -10.714 6.297 1.861 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.176 7.876 1.037 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.189 6.663 0.246 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.992 6.882 -0.772 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.982 8.283 -1.065 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.300 6.920 -2.213 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.116 5.438 -1.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.639 6.063 -4.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.039 6.126 -3.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.248 7.561 -3.505 1.00 0.00 H new ATOM 723 N GLN A 52 -7.642 5.949 4.071 1.00 0.00 N ATOM 724 CA GLN A 52 -7.438 6.502 5.399 1.00 0.00 C ATOM 725 C GLN A 52 -6.226 7.435 5.405 1.00 0.00 C ATOM 726 O GLN A 52 -6.071 8.251 6.313 1.00 0.00 O ATOM 727 CB GLN A 52 -7.278 5.389 6.437 1.00 0.00 C ATOM 728 CG GLN A 52 -8.443 5.392 7.428 1.00 0.00 C ATOM 729 CD GLN A 52 -8.383 6.618 8.341 1.00 0.00 C ATOM 730 OE1 GLN A 52 -7.635 6.671 9.304 1.00 0.00 O ATOM 731 NE2 GLN A 52 -9.210 7.598 7.987 1.00 0.00 N ATOM 732 OXT GLN A 52 -5.419 7.325 4.456 1.00 0.00 O ATOM 0 H GLN A 52 -6.785 5.749 3.556 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.320 7.083 5.669 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.226 4.423 5.935 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -6.339 5.520 6.974 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.388 5.385 6.884 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.415 4.484 8.030 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -9.810 7.489 7.169 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -9.244 8.459 8.533 1.00 0.00 H new