USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 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 32 TYR OH : rot 180:sc= -0.0727 USER MOD Set 1.2: A 40 MET CE :methyl -120:sc= -0.236 (180deg=-0.981) USER MOD Set 2.1: A 36 GLN : amide:sc= -1.19 K(o=-0.52,f=0.51) USER MOD Set 2.2: A 38 ASN : amide:sc= 0.672 K(o=-0.52,f=0) USER MOD Set 3.1: A 31 SER OG : rot 138:sc= 0.669 USER MOD Set 3.2: A 41 GLN : amide:sc= 0.309 K(o=0.98,f=0.31) USER MOD Single : A 7 MET CE :methyl 133:sc= -0.526 (180deg=-1.23) USER MOD Single : A 9 THR OG1 : rot 124:sc= -2.47! USER MOD Single : A 10 LYS NZ :NH3+ 144:sc= 1.64 (180deg=1.06) USER MOD Single : A 14 MET CE :methyl -165:sc= -0.0667 (180deg=-0.418) USER MOD Single : A 17 THR OG1 : rot 180:sc= -1.32 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0.861 K(o=0.92,f=-5.3!) USER MOD Single : A 35 GLN : amide:sc= -1.06 K(o=-1.1,f=-1.9) USER MOD Single : A 43 ASN : amide:sc= -1.06! K(o=-1.1!,f=-1.8) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0.0372 K(o=0.037,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 34 N VAL A 6 2.704 1.644 10.148 1.00 0.00 N ATOM 35 CA VAL A 6 1.728 2.204 9.191 1.00 0.00 C ATOM 36 C VAL A 6 2.375 2.548 7.847 1.00 0.00 C ATOM 37 O VAL A 6 3.573 2.357 7.657 1.00 0.00 O ATOM 38 CB VAL A 6 0.933 3.428 9.742 1.00 0.00 C ATOM 39 CG1 VAL A 6 0.544 3.213 11.196 1.00 0.00 C ATOM 40 CG2 VAL A 6 1.675 4.752 9.564 1.00 0.00 C ATOM 0 HA VAL A 6 1.002 1.406 9.035 1.00 0.00 H new ATOM 0 HB VAL A 6 0.025 3.501 9.144 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.009 4.080 11.557 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.081 2.324 11.278 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.443 3.080 11.797 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.071 5.565 9.967 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.626 4.710 10.094 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.858 4.927 8.504 1.00 0.00 H new ATOM 50 N MET A 7 1.572 3.019 6.902 1.00 0.00 N ATOM 51 CA MET A 7 2.080 3.325 5.576 1.00 0.00 C ATOM 52 C MET A 7 1.609 4.696 5.107 1.00 0.00 C ATOM 53 O MET A 7 0.419 4.913 4.864 1.00 0.00 O ATOM 54 CB MET A 7 1.641 2.251 4.579 1.00 0.00 C ATOM 55 CG MET A 7 2.187 2.459 3.175 1.00 0.00 C ATOM 56 SD MET A 7 1.626 1.191 2.021 1.00 0.00 S ATOM 57 CE MET A 7 -0.145 1.453 2.061 1.00 0.00 C ATOM 0 H MET A 7 0.575 3.195 7.029 1.00 0.00 H new ATOM 0 HA MET A 7 3.169 3.340 5.630 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.964 1.276 4.944 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.552 2.231 4.536 1.00 0.00 H new ATOM 0 HG2 MET A 7 1.879 3.439 2.811 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.276 2.459 3.209 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.533 1.474 1.043 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.620 0.642 2.613 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.361 2.402 2.551 1.00 0.00 H new ATOM 67 N ALA A 8 2.544 5.624 5.012 1.00 0.00 N ATOM 68 CA ALA A 8 2.272 6.924 4.424 1.00 0.00 C ATOM 69 C ALA A 8 2.481 6.847 2.920 1.00 0.00 C ATOM 70 O ALA A 8 3.425 6.207 2.453 1.00 0.00 O ATOM 71 CB ALA A 8 3.171 7.985 5.037 1.00 0.00 C ATOM 0 H ALA A 8 3.503 5.501 5.336 1.00 0.00 H new ATOM 0 HA ALA A 8 1.238 7.203 4.628 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.953 8.952 4.584 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.991 8.038 6.111 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.214 7.727 4.856 1.00 0.00 H new ATOM 77 N THR A 9 1.608 7.482 2.159 1.00 0.00 N ATOM 78 CA THR A 9 1.664 7.376 0.712 1.00 0.00 C ATOM 79 C THR A 9 2.011 8.703 0.047 1.00 0.00 C ATOM 80 O THR A 9 1.920 9.764 0.668 1.00 0.00 O ATOM 81 CB THR A 9 0.334 6.860 0.146 1.00 0.00 C ATOM 82 OG1 THR A 9 -0.750 7.594 0.726 1.00 0.00 O ATOM 83 CG2 THR A 9 0.158 5.372 0.422 1.00 0.00 C ATOM 0 H THR A 9 0.857 8.073 2.515 1.00 0.00 H new ATOM 0 HA THR A 9 2.458 6.664 0.487 1.00 0.00 H new ATOM 0 HB THR A 9 0.341 7.005 -0.934 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.290 7.997 0.014 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.793 5.035 0.009 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.972 4.817 -0.043 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.169 5.198 1.498 1.00 0.00 H new ATOM 91 N LYS A 10 2.401 8.611 -1.223 1.00 0.00 N ATOM 92 CA LYS A 10 2.787 9.761 -2.040 1.00 0.00 C ATOM 93 C LYS A 10 1.674 10.805 -2.090 1.00 0.00 C ATOM 94 O LYS A 10 1.935 12.010 -2.060 1.00 0.00 O ATOM 95 CB LYS A 10 3.103 9.284 -3.460 1.00 0.00 C ATOM 96 CG LYS A 10 3.573 10.379 -4.407 1.00 0.00 C ATOM 97 CD LYS A 10 4.030 9.792 -5.734 1.00 0.00 C ATOM 98 CE LYS A 10 2.896 9.036 -6.407 1.00 0.00 C ATOM 99 NZ LYS A 10 3.320 8.358 -7.658 1.00 0.00 N ATOM 0 H LYS A 10 2.459 7.723 -1.721 1.00 0.00 H new ATOM 0 HA LYS A 10 3.666 10.224 -1.591 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.872 8.513 -3.407 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.212 8.817 -3.879 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.764 11.089 -4.579 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.392 10.934 -3.949 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.380 10.590 -6.389 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.873 9.121 -5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.498 8.295 -5.714 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.086 9.730 -6.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.818 7.452 -7.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.095 8.962 -8.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.345 8.184 -7.628 1.00 0.00 H new ATOM 113 N ASP A 11 0.437 10.328 -2.175 1.00 0.00 N ATOM 114 CA ASP A 11 -0.736 11.197 -2.220 1.00 0.00 C ATOM 115 C ASP A 11 -0.772 12.139 -1.020 1.00 0.00 C ATOM 116 O ASP A 11 -1.226 13.278 -1.124 1.00 0.00 O ATOM 117 CB ASP A 11 -2.007 10.346 -2.255 1.00 0.00 C ATOM 118 CG ASP A 11 -3.271 11.179 -2.315 1.00 0.00 C ATOM 119 OD1 ASP A 11 -3.758 11.612 -1.251 1.00 0.00 O ATOM 120 OD2 ASP A 11 -3.794 11.388 -3.428 1.00 0.00 O ATOM 0 H ASP A 11 0.218 9.333 -2.215 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.678 11.804 -3.123 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.972 9.685 -3.121 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.038 9.711 -1.370 1.00 0.00 H new ATOM 125 N GLY A 12 -0.266 11.668 0.108 1.00 0.00 N ATOM 126 CA GLY A 12 -0.285 12.463 1.314 1.00 0.00 C ATOM 127 C GLY A 12 -1.388 12.034 2.251 1.00 0.00 C ATOM 128 O GLY A 12 -2.248 12.833 2.627 1.00 0.00 O ATOM 0 H GLY A 12 0.159 10.746 0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.676 12.378 1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.416 13.514 1.055 1.00 0.00 H new ATOM 132 N ARG A 13 -1.378 10.763 2.611 1.00 0.00 N ATOM 133 CA ARG A 13 -2.370 10.216 3.521 1.00 0.00 C ATOM 134 C ARG A 13 -1.760 9.060 4.300 1.00 0.00 C ATOM 135 O ARG A 13 -1.065 8.212 3.731 1.00 0.00 O ATOM 136 CB ARG A 13 -3.617 9.767 2.744 1.00 0.00 C ATOM 137 CG ARG A 13 -3.336 8.689 1.710 1.00 0.00 C ATOM 138 CD ARG A 13 -4.155 8.881 0.447 1.00 0.00 C ATOM 139 NE ARG A 13 -5.591 8.754 0.676 1.00 0.00 N ATOM 140 CZ ARG A 13 -6.514 9.449 0.006 1.00 0.00 C ATOM 141 NH1 ARG A 13 -6.150 10.393 -0.857 1.00 0.00 N ATOM 142 NH2 ARG A 13 -7.801 9.216 0.215 1.00 0.00 N ATOM 0 H ARG A 13 -0.689 10.086 2.285 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.680 10.986 4.228 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.360 9.396 3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.054 10.632 2.245 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.275 8.697 1.458 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.555 7.711 2.138 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.944 9.866 0.030 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.844 8.147 -0.296 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.908 8.097 1.389 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.161 10.590 -1.010 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.860 10.920 -1.366 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.088 8.505 0.888 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.505 9.747 -0.297 1.00 0.00 H new ATOM 156 N MET A 14 -1.990 9.049 5.602 1.00 0.00 N ATOM 157 CA MET A 14 -1.433 8.023 6.467 1.00 0.00 C ATOM 158 C MET A 14 -2.407 6.864 6.597 1.00 0.00 C ATOM 159 O MET A 14 -3.473 6.996 7.197 1.00 0.00 O ATOM 160 CB MET A 14 -1.111 8.595 7.851 1.00 0.00 C ATOM 161 CG MET A 14 -0.538 7.566 8.811 1.00 0.00 C ATOM 162 SD MET A 14 -0.304 8.214 10.479 1.00 0.00 S ATOM 163 CE MET A 14 0.858 9.547 10.177 1.00 0.00 C ATOM 0 H MET A 14 -2.561 9.742 6.085 1.00 0.00 H new ATOM 0 HA MET A 14 -0.507 7.663 6.019 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.400 9.414 7.741 1.00 0.00 H new ATOM 0 HB3 MET A 14 -2.019 9.017 8.282 1.00 0.00 H new ATOM 0 HG2 MET A 14 -1.204 6.704 8.852 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.419 7.212 8.427 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.300 9.866 11.121 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.645 9.199 9.508 1.00 0.00 H new ATOM 0 HE3 MET A 14 0.337 10.387 9.718 1.00 0.00 H new ATOM 173 N ILE A 15 -2.045 5.732 6.024 1.00 0.00 N ATOM 174 CA ILE A 15 -2.909 4.571 6.052 1.00 0.00 C ATOM 175 C ILE A 15 -2.541 3.661 7.215 1.00 0.00 C ATOM 176 O ILE A 15 -1.403 3.195 7.320 1.00 0.00 O ATOM 177 CB ILE A 15 -2.834 3.783 4.728 1.00 0.00 C ATOM 178 CG1 ILE A 15 -3.178 4.700 3.548 1.00 0.00 C ATOM 179 CG2 ILE A 15 -3.779 2.591 4.772 1.00 0.00 C ATOM 180 CD1 ILE A 15 -3.071 4.028 2.194 1.00 0.00 C ATOM 0 H ILE A 15 -1.161 5.593 5.535 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.932 4.925 6.183 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.818 3.413 4.594 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.193 5.075 3.677 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.514 5.564 3.567 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.717 2.043 3.832 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.497 1.934 5.595 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.800 2.942 4.921 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.330 4.742 1.412 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.050 3.677 2.042 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.756 3.181 2.153 1.00 0.00 H new ATOM 192 N LEU A 16 -3.503 3.441 8.102 1.00 0.00 N ATOM 193 CA LEU A 16 -3.312 2.552 9.234 1.00 0.00 C ATOM 194 C LEU A 16 -3.353 1.111 8.739 1.00 0.00 C ATOM 195 O LEU A 16 -4.418 0.585 8.408 1.00 0.00 O ATOM 196 CB LEU A 16 -4.402 2.798 10.288 1.00 0.00 C ATOM 197 CG LEU A 16 -4.010 2.523 11.750 1.00 0.00 C ATOM 198 CD1 LEU A 16 -3.593 1.073 11.958 1.00 0.00 C ATOM 199 CD2 LEU A 16 -2.903 3.468 12.183 1.00 0.00 C ATOM 0 H LEU A 16 -4.427 3.870 8.056 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.345 2.745 9.700 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.726 3.836 10.210 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.263 2.176 10.042 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.888 2.700 12.371 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.324 0.918 13.003 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.421 0.415 11.696 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.735 0.847 11.325 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.635 3.263 13.219 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.030 3.322 11.546 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.248 4.498 12.094 1.00 0.00 H new ATOM 211 N THR A 17 -2.189 0.491 8.663 1.00 0.00 N ATOM 212 CA THR A 17 -2.068 -0.842 8.106 1.00 0.00 C ATOM 213 C THR A 17 -2.055 -1.916 9.191 1.00 0.00 C ATOM 214 O THR A 17 -1.519 -1.709 10.284 1.00 0.00 O ATOM 215 CB THR A 17 -0.777 -0.952 7.263 1.00 0.00 C ATOM 216 OG1 THR A 17 0.324 -0.378 7.987 1.00 0.00 O ATOM 217 CG2 THR A 17 -0.937 -0.239 5.925 1.00 0.00 C ATOM 0 H THR A 17 -1.308 0.894 8.983 1.00 0.00 H new ATOM 0 HA THR A 17 -2.941 -1.008 7.475 1.00 0.00 H new ATOM 0 HB THR A 17 -0.581 -2.007 7.070 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.141 -0.451 7.451 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.015 -0.331 5.351 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.758 -0.691 5.368 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.153 0.815 6.098 1.00 0.00 H new ATOM 225 N ASP A 18 -2.682 -3.050 8.888 1.00 0.00 N ATOM 226 CA ASP A 18 -2.544 -4.253 9.705 1.00 0.00 C ATOM 227 C ASP A 18 -1.090 -4.686 9.680 1.00 0.00 C ATOM 228 O ASP A 18 -0.495 -5.036 10.701 1.00 0.00 O ATOM 229 CB ASP A 18 -3.448 -5.363 9.152 1.00 0.00 C ATOM 230 CG ASP A 18 -3.045 -6.755 9.607 1.00 0.00 C ATOM 231 OD1 ASP A 18 -3.278 -7.097 10.787 1.00 0.00 O ATOM 232 OD2 ASP A 18 -2.531 -7.529 8.766 1.00 0.00 O ATOM 0 H ASP A 18 -3.293 -3.161 8.079 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.846 -4.050 10.733 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.476 -5.172 9.461 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.431 -5.326 8.063 1.00 0.00 H new ATOM 237 N GLY A 19 -0.530 -4.635 8.488 1.00 0.00 N ATOM 238 CA GLY A 19 0.889 -4.844 8.301 1.00 0.00 C ATOM 239 C GLY A 19 1.123 -5.578 7.018 1.00 0.00 C ATOM 240 O GLY A 19 0.160 -5.803 6.281 1.00 0.00 O ATOM 0 H GLY A 19 -1.044 -4.448 7.627 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.409 -3.886 8.284 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.296 -5.413 9.137 1.00 0.00 H new ATOM 244 N LYS A 20 2.373 -5.929 6.705 1.00 0.00 N ATOM 245 CA LYS A 20 2.576 -6.921 5.660 1.00 0.00 C ATOM 246 C LYS A 20 2.263 -6.381 4.268 1.00 0.00 C ATOM 247 O LYS A 20 1.187 -6.629 3.721 1.00 0.00 O ATOM 248 CB LYS A 20 1.787 -8.209 5.924 1.00 0.00 C ATOM 249 CG LYS A 20 2.252 -8.975 7.157 1.00 0.00 C ATOM 250 CD LYS A 20 1.568 -10.326 7.259 1.00 0.00 C ATOM 251 CE LYS A 20 2.043 -11.111 8.473 1.00 0.00 C ATOM 252 NZ LYS A 20 1.447 -12.472 8.511 1.00 0.00 N ATOM 0 H LYS A 20 3.219 -5.559 7.139 1.00 0.00 H new ATOM 0 HA LYS A 20 3.638 -7.163 5.687 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.732 -7.960 6.039 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.868 -8.859 5.052 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.332 -9.114 7.115 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.041 -8.390 8.052 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.489 -10.183 7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.764 -10.902 6.355 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.130 -11.189 8.454 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.778 -10.572 9.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.792 -12.979 9.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.411 -12.396 8.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.720 -12.995 7.655 1.00 0.00 H new ATOM 266 N PRO A 21 3.184 -5.606 3.686 1.00 0.00 N ATOM 267 CA PRO A 21 3.023 -5.106 2.333 1.00 0.00 C ATOM 268 C PRO A 21 3.410 -6.162 1.309 1.00 0.00 C ATOM 269 O PRO A 21 4.587 -6.319 0.971 1.00 0.00 O ATOM 270 CB PRO A 21 3.975 -3.917 2.282 1.00 0.00 C ATOM 271 CG PRO A 21 5.052 -4.242 3.262 1.00 0.00 C ATOM 272 CD PRO A 21 4.448 -5.160 4.296 1.00 0.00 C ATOM 0 HA PRO A 21 1.993 -4.837 2.098 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.382 -3.780 1.280 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.465 -2.991 2.549 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.894 -4.723 2.764 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.435 -3.334 3.729 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.105 -6.002 4.513 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.274 -4.640 5.238 1.00 0.00 H new ATOM 280 N GLU A 22 2.422 -6.914 0.851 1.00 0.00 N ATOM 281 CA GLU A 22 2.655 -7.972 -0.113 1.00 0.00 C ATOM 282 C GLU A 22 2.781 -7.375 -1.505 1.00 0.00 C ATOM 283 O GLU A 22 1.800 -7.219 -2.229 1.00 0.00 O ATOM 284 CB GLU A 22 1.523 -9.002 -0.054 1.00 0.00 C ATOM 285 CG GLU A 22 1.279 -9.543 1.348 1.00 0.00 C ATOM 286 CD GLU A 22 0.097 -10.489 1.422 1.00 0.00 C ATOM 287 OE1 GLU A 22 -1.040 -10.015 1.623 1.00 0.00 O ATOM 288 OE2 GLU A 22 0.299 -11.714 1.291 1.00 0.00 O ATOM 0 H GLU A 22 1.448 -6.809 1.134 1.00 0.00 H new ATOM 0 HA GLU A 22 3.586 -8.485 0.129 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.605 -8.546 -0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.759 -9.831 -0.721 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.174 -10.061 1.692 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.112 -8.709 2.029 1.00 0.00 H new ATOM 295 N ILE A 23 3.998 -6.997 -1.852 1.00 0.00 N ATOM 296 CA ILE A 23 4.255 -6.325 -3.110 1.00 0.00 C ATOM 297 C ILE A 23 4.336 -7.325 -4.251 1.00 0.00 C ATOM 298 O ILE A 23 5.335 -8.030 -4.405 1.00 0.00 O ATOM 299 CB ILE A 23 5.559 -5.501 -3.056 1.00 0.00 C ATOM 300 CG1 ILE A 23 5.528 -4.543 -1.858 1.00 0.00 C ATOM 301 CG2 ILE A 23 5.759 -4.733 -4.359 1.00 0.00 C ATOM 302 CD1 ILE A 23 6.727 -3.621 -1.775 1.00 0.00 C ATOM 0 H ILE A 23 4.827 -7.146 -1.276 1.00 0.00 H new ATOM 0 HA ILE A 23 3.421 -5.645 -3.286 1.00 0.00 H new ATOM 0 HB ILE A 23 6.401 -6.182 -2.932 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.622 -3.940 -1.912 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.468 -5.128 -0.940 1.00 0.00 H new ATOM 0 HG21 ILE A 23 6.683 -4.157 -4.304 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.818 -5.436 -5.190 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.919 -4.056 -4.515 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.630 -2.976 -0.902 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.637 -4.215 -1.688 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.778 -3.008 -2.675 1.00 0.00 H new ATOM 314 N ASP A 24 3.272 -7.393 -5.036 1.00 0.00 N ATOM 315 CA ASP A 24 3.238 -8.245 -6.210 1.00 0.00 C ATOM 316 C ASP A 24 4.076 -7.611 -7.307 1.00 0.00 C ATOM 317 O ASP A 24 3.619 -6.715 -8.022 1.00 0.00 O ATOM 318 CB ASP A 24 1.800 -8.462 -6.688 1.00 0.00 C ATOM 319 CG ASP A 24 0.944 -9.175 -5.660 1.00 0.00 C ATOM 320 OD1 ASP A 24 1.167 -10.383 -5.424 1.00 0.00 O ATOM 321 OD2 ASP A 24 0.034 -8.537 -5.088 1.00 0.00 O ATOM 0 H ASP A 24 2.415 -6.863 -4.878 1.00 0.00 H new ATOM 0 HA ASP A 24 3.650 -9.221 -5.955 1.00 0.00 H new ATOM 0 HB2 ASP A 24 1.350 -7.498 -6.924 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.812 -9.042 -7.611 1.00 0.00 H new ATOM 326 N ASP A 25 5.314 -8.065 -7.418 1.00 0.00 N ATOM 327 CA ASP A 25 6.295 -7.427 -8.288 1.00 0.00 C ATOM 328 C ASP A 25 6.070 -7.794 -9.753 1.00 0.00 C ATOM 329 O ASP A 25 6.822 -7.378 -10.636 1.00 0.00 O ATOM 330 CB ASP A 25 7.709 -7.802 -7.838 1.00 0.00 C ATOM 331 CG ASP A 25 8.787 -7.046 -8.589 1.00 0.00 C ATOM 332 OD1 ASP A 25 8.726 -5.800 -8.634 1.00 0.00 O ATOM 333 OD2 ASP A 25 9.704 -7.697 -9.129 1.00 0.00 O ATOM 0 H ASP A 25 5.667 -8.878 -6.914 1.00 0.00 H new ATOM 0 HA ASP A 25 6.174 -6.347 -8.207 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.810 -7.604 -6.771 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.858 -8.873 -7.979 1.00 0.00 H new ATOM 338 N ASP A 26 5.019 -8.560 -10.022 1.00 0.00 N ATOM 339 CA ASP A 26 4.649 -8.859 -11.398 1.00 0.00 C ATOM 340 C ASP A 26 4.132 -7.589 -12.060 1.00 0.00 C ATOM 341 O ASP A 26 4.303 -7.376 -13.260 1.00 0.00 O ATOM 342 CB ASP A 26 3.579 -9.958 -11.466 1.00 0.00 C ATOM 343 CG ASP A 26 2.185 -9.457 -11.141 1.00 0.00 C ATOM 344 OD1 ASP A 26 1.852 -9.353 -9.945 1.00 0.00 O ATOM 345 OD2 ASP A 26 1.422 -9.158 -12.088 1.00 0.00 O ATOM 0 H ASP A 26 4.416 -8.980 -9.315 1.00 0.00 H new ATOM 0 HA ASP A 26 5.531 -9.224 -11.924 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.578 -10.393 -12.465 1.00 0.00 H new ATOM 0 HB3 ASP A 26 3.842 -10.756 -10.771 1.00 0.00 H new ATOM 350 N THR A 27 3.505 -6.748 -11.252 1.00 0.00 N ATOM 351 CA THR A 27 2.980 -5.479 -11.717 1.00 0.00 C ATOM 352 C THR A 27 3.644 -4.319 -10.983 1.00 0.00 C ATOM 353 O THR A 27 3.735 -3.211 -11.511 1.00 0.00 O ATOM 354 CB THR A 27 1.446 -5.406 -11.532 1.00 0.00 C ATOM 355 OG1 THR A 27 0.957 -4.100 -11.860 1.00 0.00 O ATOM 356 CG2 THR A 27 1.046 -5.765 -10.108 1.00 0.00 C ATOM 0 H THR A 27 3.348 -6.927 -10.260 1.00 0.00 H new ATOM 0 HA THR A 27 3.204 -5.401 -12.781 1.00 0.00 H new ATOM 0 HB THR A 27 0.998 -6.132 -12.210 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.015 -4.075 -11.738 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.038 -5.705 -10.008 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.375 -6.779 -9.882 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.514 -5.068 -9.412 1.00 0.00 H new ATOM 364 N GLY A 28 4.110 -4.579 -9.768 1.00 0.00 N ATOM 365 CA GLY A 28 4.754 -3.546 -8.983 1.00 0.00 C ATOM 366 C GLY A 28 3.780 -2.856 -8.052 1.00 0.00 C ATOM 367 O GLY A 28 3.958 -1.686 -7.704 1.00 0.00 O ATOM 0 H GLY A 28 4.053 -5.490 -9.312 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.564 -3.984 -8.401 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.203 -2.810 -9.650 1.00 0.00 H new ATOM 371 N LEU A 29 2.743 -3.579 -7.648 1.00 0.00 N ATOM 372 CA LEU A 29 1.735 -3.029 -6.756 1.00 0.00 C ATOM 373 C LEU A 29 1.896 -3.614 -5.360 1.00 0.00 C ATOM 374 O LEU A 29 2.354 -4.743 -5.197 1.00 0.00 O ATOM 375 CB LEU A 29 0.325 -3.302 -7.289 1.00 0.00 C ATOM 376 CG LEU A 29 0.044 -2.780 -8.702 1.00 0.00 C ATOM 377 CD1 LEU A 29 -1.419 -2.992 -9.065 1.00 0.00 C ATOM 378 CD2 LEU A 29 0.419 -1.308 -8.826 1.00 0.00 C ATOM 0 H LEU A 29 2.580 -4.547 -7.925 1.00 0.00 H new ATOM 0 HA LEU A 29 1.874 -1.949 -6.705 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.152 -4.378 -7.277 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.396 -2.855 -6.605 1.00 0.00 H new ATOM 0 HG LEU A 29 0.661 -3.344 -9.401 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.602 -2.616 -10.072 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.653 -4.056 -9.027 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.051 -2.456 -8.357 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.209 -0.963 -9.839 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.165 -0.723 -8.115 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.481 -1.184 -8.613 1.00 0.00 H new ATOM 390 N VAL A 30 1.527 -2.834 -4.361 1.00 0.00 N ATOM 391 CA VAL A 30 1.673 -3.236 -2.974 1.00 0.00 C ATOM 392 C VAL A 30 0.331 -3.653 -2.397 1.00 0.00 C ATOM 393 O VAL A 30 -0.524 -2.810 -2.121 1.00 0.00 O ATOM 394 CB VAL A 30 2.255 -2.095 -2.114 1.00 0.00 C ATOM 395 CG1 VAL A 30 2.462 -2.548 -0.675 1.00 0.00 C ATOM 396 CG2 VAL A 30 3.557 -1.587 -2.713 1.00 0.00 C ATOM 0 H VAL A 30 1.119 -1.908 -4.487 1.00 0.00 H new ATOM 0 HA VAL A 30 2.363 -4.080 -2.953 1.00 0.00 H new ATOM 0 HB VAL A 30 1.537 -1.275 -2.107 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.873 -1.725 -0.090 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.507 -2.854 -0.249 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.155 -3.389 -0.654 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.953 -0.783 -2.093 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.280 -2.402 -2.756 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.373 -1.212 -3.720 1.00 0.00 H new ATOM 406 N SER A 31 0.144 -4.952 -2.236 1.00 0.00 N ATOM 407 CA SER A 31 -1.063 -5.477 -1.627 1.00 0.00 C ATOM 408 C SER A 31 -0.930 -5.443 -0.108 1.00 0.00 C ATOM 409 O SER A 31 -0.336 -6.330 0.501 1.00 0.00 O ATOM 410 CB SER A 31 -1.326 -6.901 -2.123 1.00 0.00 C ATOM 411 OG SER A 31 -1.371 -6.940 -3.542 1.00 0.00 O ATOM 0 H SER A 31 0.817 -5.664 -2.520 1.00 0.00 H new ATOM 0 HA SER A 31 -1.912 -4.857 -1.913 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.543 -7.568 -1.761 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.269 -7.265 -1.715 1.00 0.00 H new ATOM 0 HG SER A 31 -0.889 -7.731 -3.863 1.00 0.00 H new ATOM 417 N TYR A 32 -1.456 -4.392 0.493 1.00 0.00 N ATOM 418 CA TYR A 32 -1.349 -4.195 1.931 1.00 0.00 C ATOM 419 C TYR A 32 -2.662 -4.571 2.603 1.00 0.00 C ATOM 420 O TYR A 32 -3.637 -4.896 1.926 1.00 0.00 O ATOM 421 CB TYR A 32 -0.998 -2.737 2.243 1.00 0.00 C ATOM 422 CG TYR A 32 -2.131 -1.770 1.972 1.00 0.00 C ATOM 423 CD1 TYR A 32 -2.493 -1.431 0.675 1.00 0.00 C ATOM 424 CD2 TYR A 32 -2.844 -1.203 3.018 1.00 0.00 C ATOM 425 CE1 TYR A 32 -3.529 -0.551 0.432 1.00 0.00 C ATOM 426 CE2 TYR A 32 -3.880 -0.324 2.783 1.00 0.00 C ATOM 427 CZ TYR A 32 -4.216 0.000 1.489 1.00 0.00 C ATOM 428 OH TYR A 32 -5.241 0.881 1.251 1.00 0.00 O ATOM 0 H TYR A 32 -1.966 -3.655 0.005 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.555 -4.835 2.316 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.707 -2.658 3.290 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.132 -2.445 1.649 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.956 -1.862 -0.157 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.583 -1.455 4.035 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.799 -0.297 -0.582 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.424 0.108 3.610 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.623 1.177 2.104 1.00 0.00 H new ATOM 438 N HIS A 33 -2.689 -4.526 3.927 1.00 0.00 N ATOM 439 CA HIS A 33 -3.899 -4.853 4.667 1.00 0.00 C ATOM 440 C HIS A 33 -4.339 -3.649 5.488 1.00 0.00 C ATOM 441 O HIS A 33 -3.534 -3.059 6.211 1.00 0.00 O ATOM 442 CB HIS A 33 -3.676 -6.052 5.603 1.00 0.00 C ATOM 443 CG HIS A 33 -2.947 -7.210 4.983 1.00 0.00 C ATOM 444 ND1 HIS A 33 -2.027 -7.963 5.675 1.00 0.00 N ATOM 445 CD2 HIS A 33 -2.996 -7.735 3.734 1.00 0.00 C ATOM 446 CE1 HIS A 33 -1.538 -8.897 4.880 1.00 0.00 C ATOM 447 NE2 HIS A 33 -2.106 -8.782 3.695 1.00 0.00 N ATOM 0 H HIS A 33 -1.892 -4.268 4.508 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.673 -5.118 3.947 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.117 -5.714 6.476 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.645 -6.401 5.961 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.619 -7.394 2.920 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.796 -9.633 5.154 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -1.916 -9.372 2.885 1.00 0.00 H new ATOM 456 N ASP A 34 -5.604 -3.281 5.364 1.00 0.00 N ATOM 457 CA ASP A 34 -6.162 -2.179 6.141 1.00 0.00 C ATOM 458 C ASP A 34 -6.270 -2.565 7.603 1.00 0.00 C ATOM 459 O ASP A 34 -6.238 -3.746 7.946 1.00 0.00 O ATOM 460 CB ASP A 34 -7.579 -1.824 5.681 1.00 0.00 C ATOM 461 CG ASP A 34 -7.692 -1.423 4.233 1.00 0.00 C ATOM 462 OD1 ASP A 34 -6.871 -0.611 3.771 1.00 0.00 O ATOM 463 OD2 ASP A 34 -8.633 -1.914 3.569 1.00 0.00 O ATOM 0 H ASP A 34 -6.268 -3.729 4.732 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.493 -1.331 5.998 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.229 -2.681 5.858 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.953 -1.008 6.300 1.00 0.00 H new ATOM 468 N GLN A 35 -6.436 -1.568 8.460 1.00 0.00 N ATOM 469 CA GLN A 35 -6.896 -1.811 9.821 1.00 0.00 C ATOM 470 C GLN A 35 -8.351 -2.269 9.758 1.00 0.00 C ATOM 471 O GLN A 35 -8.881 -2.875 10.690 1.00 0.00 O ATOM 472 CB GLN A 35 -6.783 -0.538 10.664 1.00 0.00 C ATOM 473 CG GLN A 35 -7.691 0.588 10.187 1.00 0.00 C ATOM 474 CD GLN A 35 -7.577 1.839 11.028 1.00 0.00 C ATOM 475 OE1 GLN A 35 -7.271 1.780 12.217 1.00 0.00 O ATOM 476 NE2 GLN A 35 -7.842 2.983 10.420 1.00 0.00 N ATOM 0 H GLN A 35 -6.260 -0.588 8.240 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.277 -2.578 10.287 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.025 -0.775 11.700 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -5.749 -0.192 10.649 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.447 0.830 9.152 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.725 0.243 10.199 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.092 2.989 9.431 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -7.796 3.859 10.940 1.00 0.00 H new ATOM 485 N GLN A 36 -8.976 -1.956 8.626 1.00 0.00 N ATOM 486 CA GLN A 36 -10.345 -2.336 8.335 1.00 0.00 C ATOM 487 C GLN A 36 -10.423 -3.831 8.038 1.00 0.00 C ATOM 488 O GLN A 36 -11.452 -4.465 8.261 1.00 0.00 O ATOM 489 CB GLN A 36 -10.846 -1.509 7.147 1.00 0.00 C ATOM 490 CG GLN A 36 -12.309 -1.715 6.799 1.00 0.00 C ATOM 491 CD GLN A 36 -12.791 -0.734 5.745 1.00 0.00 C ATOM 492 OE1 GLN A 36 -13.963 -0.368 5.715 1.00 0.00 O ATOM 493 NE2 GLN A 36 -11.891 -0.298 4.872 1.00 0.00 N ATOM 0 H GLN A 36 -8.534 -1.423 7.877 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.980 -2.137 9.198 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -10.684 -0.453 7.363 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.242 -1.752 6.273 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -12.455 -2.733 6.439 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -12.914 -1.605 7.699 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -10.926 -0.624 4.928 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.164 0.363 4.145 1.00 0.00 H new ATOM 502 N GLY A 37 -9.323 -4.392 7.546 1.00 0.00 N ATOM 503 CA GLY A 37 -9.253 -5.826 7.349 1.00 0.00 C ATOM 504 C GLY A 37 -9.367 -6.258 5.898 1.00 0.00 C ATOM 505 O GLY A 37 -9.707 -7.409 5.623 1.00 0.00 O ATOM 0 H GLY A 37 -8.482 -3.880 7.281 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.309 -6.192 7.753 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.050 -6.300 7.922 1.00 0.00 H new ATOM 509 N ASN A 38 -9.092 -5.352 4.963 1.00 0.00 N ATOM 510 CA ASN A 38 -9.101 -5.714 3.543 1.00 0.00 C ATOM 511 C ASN A 38 -7.681 -5.728 3.002 1.00 0.00 C ATOM 512 O ASN A 38 -6.781 -5.130 3.591 1.00 0.00 O ATOM 513 CB ASN A 38 -9.927 -4.737 2.693 1.00 0.00 C ATOM 514 CG ASN A 38 -11.197 -4.267 3.364 1.00 0.00 C ATOM 515 OD1 ASN A 38 -12.227 -4.937 3.324 1.00 0.00 O ATOM 516 ND2 ASN A 38 -11.140 -3.085 3.949 1.00 0.00 N ATOM 0 H ASN A 38 -8.863 -4.377 5.155 1.00 0.00 H new ATOM 0 HA ASN A 38 -9.556 -6.702 3.476 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -9.312 -3.870 2.453 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -10.183 -5.218 1.749 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -11.972 -2.694 4.391 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -10.264 -2.563 3.959 1.00 0.00 H new ATOM 523 N ALA A 39 -7.484 -6.414 1.888 1.00 0.00 N ATOM 524 CA ALA A 39 -6.209 -6.388 1.194 1.00 0.00 C ATOM 525 C ALA A 39 -6.334 -5.573 -0.085 1.00 0.00 C ATOM 526 O ALA A 39 -6.941 -6.018 -1.062 1.00 0.00 O ATOM 527 CB ALA A 39 -5.734 -7.801 0.893 1.00 0.00 C ATOM 0 H ALA A 39 -8.194 -6.997 1.445 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.466 -5.916 1.837 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.777 -7.760 0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -5.616 -8.352 1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.468 -8.305 0.264 1.00 0.00 H new ATOM 533 N MET A 40 -5.786 -4.370 -0.070 1.00 0.00 N ATOM 534 CA MET A 40 -5.869 -3.485 -1.224 1.00 0.00 C ATOM 535 C MET A 40 -4.494 -3.290 -1.832 1.00 0.00 C ATOM 536 O MET A 40 -3.482 -3.539 -1.178 1.00 0.00 O ATOM 537 CB MET A 40 -6.501 -2.137 -0.848 1.00 0.00 C ATOM 538 CG MET A 40 -7.939 -2.277 -0.382 1.00 0.00 C ATOM 539 SD MET A 40 -8.880 -0.735 -0.448 1.00 0.00 S ATOM 540 CE MET A 40 -8.163 0.167 0.919 1.00 0.00 C ATOM 0 H MET A 40 -5.279 -3.982 0.726 1.00 0.00 H new ATOM 0 HA MET A 40 -6.515 -3.952 -1.968 1.00 0.00 H new ATOM 0 HB2 MET A 40 -5.911 -1.671 -0.059 1.00 0.00 H new ATOM 0 HB3 MET A 40 -6.465 -1.470 -1.709 1.00 0.00 H new ATOM 0 HG2 MET A 40 -8.440 -3.024 -0.998 1.00 0.00 H new ATOM 0 HG3 MET A 40 -7.945 -2.652 0.642 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.939 0.398 1.649 1.00 0.00 H new ATOM 0 HE2 MET A 40 -7.390 -0.440 1.390 1.00 0.00 H new ATOM 0 HE3 MET A 40 -7.722 1.094 0.552 1.00 0.00 H new ATOM 550 N GLN A 41 -4.450 -2.869 -3.084 1.00 0.00 N ATOM 551 CA GLN A 41 -3.186 -2.743 -3.788 1.00 0.00 C ATOM 552 C GLN A 41 -2.904 -1.292 -4.149 1.00 0.00 C ATOM 553 O GLN A 41 -3.661 -0.676 -4.897 1.00 0.00 O ATOM 554 CB GLN A 41 -3.193 -3.590 -5.063 1.00 0.00 C ATOM 555 CG GLN A 41 -3.602 -5.039 -4.840 1.00 0.00 C ATOM 556 CD GLN A 41 -3.472 -5.881 -6.093 1.00 0.00 C ATOM 557 OE1 GLN A 41 -4.403 -5.972 -6.897 1.00 0.00 O ATOM 558 NE2 GLN A 41 -2.326 -6.524 -6.253 1.00 0.00 N ATOM 0 H GLN A 41 -5.270 -2.610 -3.632 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.401 -3.100 -3.121 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.874 -3.138 -5.784 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.198 -3.568 -5.507 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.985 -5.470 -4.052 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.634 -5.072 -4.490 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.582 -6.420 -5.563 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -2.187 -7.123 -7.066 1.00 0.00 H new ATOM 567 N ILE A 42 -1.829 -0.741 -3.605 1.00 0.00 N ATOM 568 CA ILE A 42 -1.386 0.587 -4.004 1.00 0.00 C ATOM 569 C ILE A 42 -0.169 0.460 -4.908 1.00 0.00 C ATOM 570 O ILE A 42 0.284 -0.644 -5.191 1.00 0.00 O ATOM 571 CB ILE A 42 -1.031 1.505 -2.810 1.00 0.00 C ATOM 572 CG1 ILE A 42 0.273 1.072 -2.134 1.00 0.00 C ATOM 573 CG2 ILE A 42 -2.167 1.532 -1.796 1.00 0.00 C ATOM 574 CD1 ILE A 42 0.989 2.217 -1.462 1.00 0.00 C ATOM 0 H ILE A 42 -1.252 -1.188 -2.893 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.223 1.052 -4.525 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.886 2.511 -3.203 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.056 0.301 -1.395 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.932 0.624 -2.878 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.897 2.183 -0.965 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -3.072 1.909 -2.273 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.346 0.523 -1.424 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.906 1.852 -1.000 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.234 2.978 -2.203 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.345 2.650 -0.697 1.00 0.00 H new ATOM 586 N ASN A 43 0.360 1.580 -5.352 1.00 0.00 N ATOM 587 CA ASN A 43 1.532 1.578 -6.213 1.00 0.00 C ATOM 588 C ASN A 43 2.802 1.610 -5.369 1.00 0.00 C ATOM 589 O ASN A 43 2.843 2.287 -4.345 1.00 0.00 O ATOM 590 CB ASN A 43 1.483 2.788 -7.138 1.00 0.00 C ATOM 591 CG ASN A 43 2.623 2.818 -8.137 1.00 0.00 C ATOM 592 OD1 ASN A 43 3.148 1.781 -8.540 1.00 0.00 O ATOM 593 ND2 ASN A 43 3.013 4.015 -8.534 1.00 0.00 N ATOM 0 H ASN A 43 -0.001 2.508 -5.132 1.00 0.00 H new ATOM 0 HA ASN A 43 1.538 0.668 -6.813 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.535 2.788 -7.677 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.509 3.698 -6.538 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.779 4.107 -9.201 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.549 4.848 -8.173 1.00 0.00 H new ATOM 600 N ARG A 44 3.835 0.888 -5.793 1.00 0.00 N ATOM 601 CA ARG A 44 5.080 0.828 -5.032 1.00 0.00 C ATOM 602 C ARG A 44 5.794 2.181 -5.056 1.00 0.00 C ATOM 603 O ARG A 44 6.458 2.562 -4.093 1.00 0.00 O ATOM 604 CB ARG A 44 6.001 -0.266 -5.572 1.00 0.00 C ATOM 605 CG ARG A 44 7.212 -0.520 -4.688 1.00 0.00 C ATOM 606 CD ARG A 44 8.043 -1.687 -5.192 1.00 0.00 C ATOM 607 NE ARG A 44 8.663 -1.404 -6.483 1.00 0.00 N ATOM 608 CZ ARG A 44 8.995 -2.338 -7.372 1.00 0.00 C ATOM 609 NH1 ARG A 44 8.741 -3.619 -7.126 1.00 0.00 N ATOM 610 NH2 ARG A 44 9.576 -1.984 -8.511 1.00 0.00 N ATOM 0 H ARG A 44 3.836 0.340 -6.653 1.00 0.00 H new ATOM 0 HA ARG A 44 4.829 0.585 -4.000 1.00 0.00 H new ATOM 0 HB2 ARG A 44 5.434 -1.191 -5.675 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.340 0.013 -6.570 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.830 0.377 -4.651 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.882 -0.722 -3.669 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.818 -1.921 -4.462 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.410 -2.570 -5.280 1.00 0.00 H new ATOM 0 HE ARG A 44 8.854 -0.430 -6.719 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.290 -3.891 -6.253 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.997 -4.330 -7.811 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.766 -1.000 -8.702 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.832 -2.696 -9.195 1.00 0.00 H new ATOM 624 N ASP A 45 5.640 2.907 -6.155 1.00 0.00 N ATOM 625 CA ASP A 45 6.193 4.256 -6.266 1.00 0.00 C ATOM 626 C ASP A 45 5.419 5.219 -5.371 1.00 0.00 C ATOM 627 O ASP A 45 5.913 6.281 -4.989 1.00 0.00 O ATOM 628 CB ASP A 45 6.150 4.728 -7.722 1.00 0.00 C ATOM 629 CG ASP A 45 6.515 6.193 -7.882 1.00 0.00 C ATOM 630 OD1 ASP A 45 7.708 6.535 -7.744 1.00 0.00 O ATOM 631 OD2 ASP A 45 5.607 7.009 -8.154 1.00 0.00 O ATOM 0 H ASP A 45 5.138 2.588 -6.983 1.00 0.00 H new ATOM 0 HA ASP A 45 7.232 4.237 -5.938 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.835 4.122 -8.315 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.150 4.563 -8.122 1.00 0.00 H new ATOM 636 N ASP A 46 4.205 4.819 -5.016 1.00 0.00 N ATOM 637 CA ASP A 46 3.338 5.630 -4.169 1.00 0.00 C ATOM 638 C ASP A 46 3.599 5.362 -2.694 1.00 0.00 C ATOM 639 O ASP A 46 2.999 6.000 -1.829 1.00 0.00 O ATOM 640 CB ASP A 46 1.864 5.371 -4.493 1.00 0.00 C ATOM 641 CG ASP A 46 1.394 6.129 -5.719 1.00 0.00 C ATOM 642 OD1 ASP A 46 1.948 5.905 -6.817 1.00 0.00 O ATOM 643 OD2 ASP A 46 0.472 6.961 -5.590 1.00 0.00 O ATOM 0 H ASP A 46 3.795 3.930 -5.304 1.00 0.00 H new ATOM 0 HA ASP A 46 3.566 6.676 -4.374 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.713 4.303 -4.651 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.252 5.657 -3.637 1.00 0.00 H new ATOM 648 N VAL A 47 4.489 4.420 -2.403 1.00 0.00 N ATOM 649 CA VAL A 47 4.851 4.125 -1.022 1.00 0.00 C ATOM 650 C VAL A 47 5.862 5.154 -0.528 1.00 0.00 C ATOM 651 O VAL A 47 7.041 5.112 -0.885 1.00 0.00 O ATOM 652 CB VAL A 47 5.448 2.709 -0.860 1.00 0.00 C ATOM 653 CG1 VAL A 47 5.550 2.336 0.608 1.00 0.00 C ATOM 654 CG2 VAL A 47 4.619 1.675 -1.601 1.00 0.00 C ATOM 0 H VAL A 47 4.970 3.851 -3.100 1.00 0.00 H new ATOM 0 HA VAL A 47 3.937 4.170 -0.430 1.00 0.00 H new ATOM 0 HB VAL A 47 6.448 2.721 -1.293 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.973 1.336 0.701 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.193 3.051 1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.557 2.354 1.058 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.064 0.689 -1.468 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.603 1.671 -1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 47 4.594 1.922 -2.662 1.00 0.00 H new ATOM 664 N SER A 48 5.393 6.092 0.277 1.00 0.00 N ATOM 665 CA SER A 48 6.232 7.185 0.737 1.00 0.00 C ATOM 666 C SER A 48 6.887 6.844 2.072 1.00 0.00 C ATOM 667 O SER A 48 8.009 7.265 2.346 1.00 0.00 O ATOM 668 CB SER A 48 5.396 8.462 0.850 1.00 0.00 C ATOM 669 OG SER A 48 6.175 9.561 1.299 1.00 0.00 O ATOM 0 H SER A 48 4.435 6.119 0.626 1.00 0.00 H new ATOM 0 HA SER A 48 7.029 7.347 0.011 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.959 8.698 -0.120 1.00 0.00 H new ATOM 0 HB3 SER A 48 4.569 8.296 1.540 1.00 0.00 H new ATOM 0 HG SER A 48 5.610 10.360 1.358 1.00 0.00 H new ATOM 675 N GLN A 49 6.187 6.087 2.901 1.00 0.00 N ATOM 676 CA GLN A 49 6.727 5.667 4.182 1.00 0.00 C ATOM 677 C GLN A 49 6.108 4.342 4.608 1.00 0.00 C ATOM 678 O GLN A 49 4.972 4.036 4.252 1.00 0.00 O ATOM 679 CB GLN A 49 6.495 6.752 5.249 1.00 0.00 C ATOM 680 CG GLN A 49 6.920 6.340 6.654 1.00 0.00 C ATOM 681 CD GLN A 49 5.760 5.852 7.505 1.00 0.00 C ATOM 682 OE1 GLN A 49 4.726 5.431 6.991 1.00 0.00 O ATOM 683 NE2 GLN A 49 5.941 5.866 8.813 1.00 0.00 N ATOM 0 H GLN A 49 5.243 5.751 2.709 1.00 0.00 H new ATOM 0 HA GLN A 49 7.802 5.523 4.077 1.00 0.00 H new ATOM 0 HB2 GLN A 49 7.042 7.651 4.964 1.00 0.00 H new ATOM 0 HB3 GLN A 49 5.437 7.014 5.262 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.670 5.552 6.585 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.394 7.188 7.148 1.00 0.00 H new ATOM 0 HE21 GLN A 49 6.813 6.223 9.203 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.209 5.520 9.433 1.00 0.00 H new ATOM 692 N ILE A 50 6.882 3.559 5.347 1.00 0.00 N ATOM 693 CA ILE A 50 6.405 2.312 5.923 1.00 0.00 C ATOM 694 C ILE A 50 7.476 1.738 6.851 1.00 0.00 C ATOM 695 O ILE A 50 7.167 1.120 7.865 1.00 0.00 O ATOM 696 CB ILE A 50 6.016 1.279 4.833 1.00 0.00 C ATOM 697 CG1 ILE A 50 5.413 0.028 5.478 1.00 0.00 C ATOM 698 CG2 ILE A 50 7.216 0.917 3.967 1.00 0.00 C ATOM 699 CD1 ILE A 50 4.851 -0.959 4.481 1.00 0.00 C ATOM 0 H ILE A 50 7.856 3.771 5.563 1.00 0.00 H new ATOM 0 HA ILE A 50 5.502 2.525 6.494 1.00 0.00 H new ATOM 0 HB ILE A 50 5.265 1.732 4.186 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.179 -0.468 6.074 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.621 0.329 6.164 1.00 0.00 H new ATOM 0 HG21 ILE A 50 6.914 0.191 3.212 1.00 0.00 H new ATOM 0 HG22 ILE A 50 7.595 1.814 3.477 1.00 0.00 H new ATOM 0 HG23 ILE A 50 7.999 0.486 4.592 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.442 -1.819 5.011 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.062 -0.481 3.901 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.644 -1.290 3.810 1.00 0.00 H new