USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 489 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 MET CE :methyl -119:sc= -9.36! (180deg=-7.09!) USER MOD Set 1.2: A 16 THR OG1 : rot -61:sc= -5.76! USER MOD Single : A 1 MET CE :methyl 168:sc= -0.102 (180deg=-0.173) USER MOD Single : A 1 MET N :NH3+ 175:sc= 0.359 (180deg=0.26) USER MOD Single : A 2 HIS : no HD1:sc= -14.1! C(o=-14!,f=-16!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -85:sc= -6.85! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -4.43! (180deg=-5.72!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -49:sc= 0.736 USER MOD Single : A 23 SER OG : rot 178:sc= 0 USER MOD Single : A 27 THR OG1 : rot 145:sc= 0.283 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -138:sc= -0.793! USER MOD Single : A 31 HIS :FLIP no HE2:sc= -2.85 F(o=-5.4!,f=-2.9) USER MOD Single : A 36 SER OG : rot 108:sc= -4.27! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot -128:sc= -2.43! USER MOD Single : A 42 SER OG : rot 84:sc= 0.693 USER MOD Single : A 44 GLN : amide:sc= -3.39! C(o=-3.4!,f=-4.9!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 155:sc= -0.0544 (180deg=-0.319) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.972 -1.727 -7.217 1.00 0.00 N ATOM 2 CA MET A 1 14.404 -3.046 -7.601 1.00 0.00 C ATOM 3 C MET A 1 12.902 -2.948 -7.852 1.00 0.00 C ATOM 4 O MET A 1 12.273 -3.909 -8.296 1.00 0.00 O ATOM 5 CB MET A 1 14.691 -4.046 -6.479 1.00 0.00 C ATOM 6 CG MET A 1 16.067 -4.685 -6.572 1.00 0.00 C ATOM 7 SD MET A 1 17.390 -3.560 -6.085 1.00 0.00 S ATOM 8 CE MET A 1 18.107 -3.168 -7.680 1.00 0.00 C ATOM 0 H1 MET A 1 15.976 -1.840 -6.971 1.00 0.00 H new ATOM 0 H2 MET A 1 14.883 -1.065 -8.015 1.00 0.00 H new ATOM 0 H3 MET A 1 14.454 -1.352 -6.397 1.00 0.00 H new ATOM 0 HA MET A 1 14.869 -3.380 -8.529 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.599 -3.538 -5.519 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.933 -4.829 -6.499 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.096 -5.570 -5.937 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.239 -5.021 -7.595 1.00 0.00 H new ATOM 0 HE1 MET A 1 18.792 -2.327 -7.574 1.00 0.00 H new ATOM 0 HE2 MET A 1 18.651 -4.034 -8.057 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.314 -2.904 -8.380 1.00 0.00 H new ATOM 20 N HIS A 2 12.333 -1.779 -7.571 1.00 0.00 N ATOM 21 CA HIS A 2 10.907 -1.552 -7.771 1.00 0.00 C ATOM 22 C HIS A 2 10.608 -1.241 -9.228 1.00 0.00 C ATOM 23 O HIS A 2 11.467 -1.397 -10.094 1.00 0.00 O ATOM 24 CB HIS A 2 10.414 -0.410 -6.879 1.00 0.00 C ATOM 25 CG HIS A 2 11.336 -0.097 -5.740 1.00 0.00 C ATOM 26 ND1 HIS A 2 12.153 -1.040 -5.148 1.00 0.00 N ATOM 27 CD2 HIS A 2 11.572 1.065 -5.084 1.00 0.00 C ATOM 28 CE1 HIS A 2 12.852 -0.470 -4.182 1.00 0.00 C ATOM 29 NE2 HIS A 2 12.517 0.805 -4.123 1.00 0.00 N ATOM 0 H HIS A 2 12.840 -0.974 -7.204 1.00 0.00 H new ATOM 0 HA HIS A 2 10.379 -2.465 -7.497 1.00 0.00 H new ATOM 0 HB2 HIS A 2 10.285 0.485 -7.487 1.00 0.00 H new ATOM 0 HB3 HIS A 2 9.433 -0.669 -6.481 1.00 0.00 H new ATOM 0 HD2 HIS A 2 11.104 2.018 -5.281 1.00 0.00 H new ATOM 0 HE1 HIS A 2 13.574 -0.964 -3.549 1.00 0.00 H new ATOM 0 HE2 HIS A 2 12.899 1.488 -3.468 1.00 0.00 H new ATOM 38 N LEU A 3 9.375 -0.810 -9.471 1.00 0.00 N ATOM 39 CA LEU A 3 8.896 -0.465 -10.816 1.00 0.00 C ATOM 40 C LEU A 3 7.980 -1.559 -11.355 1.00 0.00 C ATOM 41 O LEU A 3 8.145 -2.028 -12.480 1.00 0.00 O ATOM 42 CB LEU A 3 10.059 -0.236 -11.787 1.00 0.00 C ATOM 43 CG LEU A 3 9.687 0.467 -13.095 1.00 0.00 C ATOM 44 CD1 LEU A 3 9.396 -0.553 -14.184 1.00 0.00 C ATOM 45 CD2 LEU A 3 8.490 1.385 -12.887 1.00 0.00 C ATOM 0 H LEU A 3 8.673 -0.688 -8.742 1.00 0.00 H new ATOM 0 HA LEU A 3 8.334 0.465 -10.733 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.823 0.354 -11.281 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.507 -1.200 -12.026 1.00 0.00 H new ATOM 0 HG LEU A 3 10.534 1.075 -13.412 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.133 -0.035 -15.107 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.280 -1.168 -14.352 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.566 -1.188 -13.875 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.240 1.876 -13.828 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.637 0.799 -12.546 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.735 2.138 -12.138 1.00 0.00 H new ATOM 57 N MET A 4 7.012 -1.959 -10.536 1.00 0.00 N ATOM 58 CA MET A 4 6.062 -2.995 -10.906 1.00 0.00 C ATOM 59 C MET A 4 5.072 -2.492 -11.951 1.00 0.00 C ATOM 60 O MET A 4 4.397 -1.485 -11.742 1.00 0.00 O ATOM 61 CB MET A 4 5.301 -3.458 -9.660 1.00 0.00 C ATOM 62 CG MET A 4 4.351 -4.619 -9.904 1.00 0.00 C ATOM 63 SD MET A 4 2.869 -4.142 -10.821 1.00 0.00 S ATOM 64 CE MET A 4 1.870 -3.394 -9.532 1.00 0.00 C ATOM 0 H MET A 4 6.867 -1.574 -9.602 1.00 0.00 H new ATOM 0 HA MET A 4 6.617 -3.829 -11.337 1.00 0.00 H new ATOM 0 HB2 MET A 4 6.021 -3.748 -8.895 1.00 0.00 H new ATOM 0 HB3 MET A 4 4.734 -2.617 -9.261 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.875 -5.400 -10.454 1.00 0.00 H new ATOM 0 HG3 MET A 4 4.056 -5.047 -8.946 1.00 0.00 H new ATOM 0 HE1 MET A 4 0.939 -3.951 -9.424 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.417 -3.415 -8.589 1.00 0.00 H new ATOM 0 HE3 MET A 4 1.646 -2.361 -9.799 1.00 0.00 H new ATOM 74 N TYR A 5 4.972 -3.215 -13.061 1.00 0.00 N ATOM 75 CA TYR A 5 4.037 -2.860 -14.123 1.00 0.00 C ATOM 76 C TYR A 5 3.331 -4.102 -14.637 1.00 0.00 C ATOM 77 O TYR A 5 3.900 -4.887 -15.396 1.00 0.00 O ATOM 78 CB TYR A 5 4.727 -2.149 -15.283 1.00 0.00 C ATOM 79 CG TYR A 5 5.464 -3.072 -16.227 1.00 0.00 C ATOM 80 CD1 TYR A 5 6.768 -3.469 -15.967 1.00 0.00 C ATOM 81 CD2 TYR A 5 4.850 -3.545 -17.382 1.00 0.00 C ATOM 82 CE1 TYR A 5 7.443 -4.312 -16.831 1.00 0.00 C ATOM 83 CE2 TYR A 5 5.517 -4.389 -18.250 1.00 0.00 C ATOM 84 CZ TYR A 5 6.814 -4.769 -17.969 1.00 0.00 C ATOM 85 OH TYR A 5 7.482 -5.609 -18.830 1.00 0.00 O ATOM 0 H TYR A 5 5.527 -4.050 -13.249 1.00 0.00 H new ATOM 0 HA TYR A 5 3.310 -2.171 -13.694 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.980 -1.591 -15.848 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.432 -1.421 -14.881 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.264 -3.114 -15.076 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.836 -3.248 -17.604 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.458 -4.611 -16.615 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.027 -4.749 -19.142 1.00 0.00 H new ATOM 0 HH TYR A 5 6.897 -5.839 -19.582 1.00 0.00 H new ATOM 95 N THR A 6 2.094 -4.287 -14.217 1.00 0.00 N ATOM 96 CA THR A 6 1.332 -5.451 -14.647 1.00 0.00 C ATOM 97 C THR A 6 0.211 -5.078 -15.585 1.00 0.00 C ATOM 98 O THR A 6 0.074 -3.934 -16.003 1.00 0.00 O ATOM 99 CB THR A 6 0.772 -6.252 -13.456 1.00 0.00 C ATOM 100 OG1 THR A 6 0.268 -5.391 -12.430 1.00 0.00 O ATOM 101 CG2 THR A 6 1.848 -7.140 -12.850 1.00 0.00 C ATOM 0 H THR A 6 1.598 -3.657 -13.587 1.00 0.00 H new ATOM 0 HA THR A 6 2.035 -6.086 -15.185 1.00 0.00 H new ATOM 0 HB THR A 6 -0.043 -6.862 -13.844 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.003 -5.118 -11.842 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.431 -7.696 -12.011 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.210 -7.839 -13.604 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.675 -6.522 -12.500 1.00 0.00 H new ATOM 109 N LEU A 7 -0.559 -6.075 -15.940 1.00 0.00 N ATOM 110 CA LEU A 7 -1.650 -5.901 -16.862 1.00 0.00 C ATOM 111 C LEU A 7 -2.742 -6.916 -16.564 1.00 0.00 C ATOM 112 O LEU A 7 -3.930 -6.597 -16.501 1.00 0.00 O ATOM 113 CB LEU A 7 -1.121 -6.114 -18.275 1.00 0.00 C ATOM 114 CG LEU A 7 0.389 -5.950 -18.461 1.00 0.00 C ATOM 115 CD1 LEU A 7 0.886 -6.934 -19.505 1.00 0.00 C ATOM 116 CD2 LEU A 7 0.733 -4.531 -18.867 1.00 0.00 C ATOM 0 H LEU A 7 -0.447 -7.029 -15.598 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.068 -4.899 -16.764 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.399 -7.117 -18.598 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.627 -5.413 -18.940 1.00 0.00 H new ATOM 0 HG LEU A 7 0.882 -6.156 -17.511 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.962 -6.814 -19.635 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.671 -7.951 -19.178 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.383 -6.744 -20.453 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.812 -4.440 -18.993 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.236 -4.291 -19.807 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.399 -3.840 -18.093 1.00 0.00 H new ATOM 128 N GLY A 8 -2.295 -8.141 -16.372 1.00 0.00 N ATOM 129 CA GLY A 8 -3.170 -9.252 -16.065 1.00 0.00 C ATOM 130 C GLY A 8 -4.530 -9.148 -16.723 1.00 0.00 C ATOM 131 O GLY A 8 -4.624 -8.917 -17.930 1.00 0.00 O ATOM 0 H GLY A 8 -1.308 -8.394 -16.425 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.692 -10.179 -16.381 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.301 -9.313 -14.985 1.00 0.00 H new ATOM 135 N PRO A 9 -5.612 -9.318 -15.948 1.00 0.00 N ATOM 136 CA PRO A 9 -6.980 -9.244 -16.469 1.00 0.00 C ATOM 137 C PRO A 9 -7.256 -7.911 -17.146 1.00 0.00 C ATOM 138 O PRO A 9 -8.238 -7.760 -17.872 1.00 0.00 O ATOM 139 CB PRO A 9 -7.858 -9.403 -15.220 1.00 0.00 C ATOM 140 CG PRO A 9 -6.950 -9.131 -14.069 1.00 0.00 C ATOM 141 CD PRO A 9 -5.591 -9.591 -14.506 1.00 0.00 C ATOM 0 HA PRO A 9 -7.169 -10.003 -17.229 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.695 -8.705 -15.235 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.280 -10.406 -15.160 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.942 -8.070 -13.819 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.277 -9.667 -13.178 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.795 -9.043 -14.001 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.433 -10.649 -14.295 1.00 0.00 H new ATOM 149 N ASP A 10 -6.379 -6.945 -16.902 1.00 0.00 N ATOM 150 CA ASP A 10 -6.524 -5.621 -17.486 1.00 0.00 C ATOM 151 C ASP A 10 -5.815 -5.535 -18.833 1.00 0.00 C ATOM 152 O ASP A 10 -6.459 -5.492 -19.882 1.00 0.00 O ATOM 153 CB ASP A 10 -5.969 -4.559 -16.535 1.00 0.00 C ATOM 154 CG ASP A 10 -6.637 -4.595 -15.175 1.00 0.00 C ATOM 155 OD1 ASP A 10 -7.844 -4.913 -15.114 1.00 0.00 O ATOM 156 OD2 ASP A 10 -5.954 -4.306 -14.170 1.00 0.00 O ATOM 0 H ASP A 10 -5.560 -7.055 -16.303 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.587 -5.438 -17.646 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.896 -4.709 -16.414 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.105 -3.572 -16.978 1.00 0.00 H new ATOM 161 N GLY A 11 -4.486 -5.479 -18.799 1.00 0.00 N ATOM 162 CA GLY A 11 -3.721 -5.363 -20.017 1.00 0.00 C ATOM 163 C GLY A 11 -3.179 -3.963 -20.142 1.00 0.00 C ATOM 164 O GLY A 11 -3.315 -3.325 -21.185 1.00 0.00 O ATOM 0 H GLY A 11 -3.929 -5.512 -17.945 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.902 -6.082 -20.014 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.349 -5.599 -20.876 1.00 0.00 H new ATOM 168 N LYS A 12 -2.602 -3.463 -19.051 1.00 0.00 N ATOM 169 CA LYS A 12 -2.088 -2.099 -19.042 1.00 0.00 C ATOM 170 C LYS A 12 -0.629 -2.009 -18.610 1.00 0.00 C ATOM 171 O LYS A 12 0.275 -2.109 -19.440 1.00 0.00 O ATOM 172 CB LYS A 12 -2.954 -1.215 -18.143 1.00 0.00 C ATOM 173 CG LYS A 12 -3.984 -0.395 -18.906 1.00 0.00 C ATOM 174 CD LYS A 12 -4.484 -1.132 -20.138 1.00 0.00 C ATOM 175 CE LYS A 12 -5.751 -0.497 -20.688 1.00 0.00 C ATOM 176 NZ LYS A 12 -5.702 -0.350 -22.169 1.00 0.00 N ATOM 0 H LYS A 12 -2.481 -3.974 -18.176 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.134 -1.743 -20.071 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.468 -1.844 -17.416 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.309 -0.540 -17.581 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.825 -0.166 -18.252 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.544 0.557 -19.204 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.710 -1.127 -20.906 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.677 -2.175 -19.887 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.612 -1.107 -20.412 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.894 0.482 -20.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.584 0.087 -22.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.896 0.253 -22.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.591 -1.287 -22.607 1.00 0.00 H new ATOM 190 N ARG A 13 -0.398 -1.789 -17.317 1.00 0.00 N ATOM 191 CA ARG A 13 0.964 -1.664 -16.811 1.00 0.00 C ATOM 192 C ARG A 13 0.998 -1.261 -15.338 1.00 0.00 C ATOM 193 O ARG A 13 1.871 -0.494 -14.935 1.00 0.00 O ATOM 194 CB ARG A 13 1.738 -0.641 -17.642 1.00 0.00 C ATOM 195 CG ARG A 13 2.601 -1.265 -18.727 1.00 0.00 C ATOM 196 CD ARG A 13 4.047 -0.810 -18.620 1.00 0.00 C ATOM 197 NE ARG A 13 4.372 0.212 -19.609 1.00 0.00 N ATOM 198 CZ ARG A 13 4.745 -0.060 -20.855 1.00 0.00 C ATOM 199 NH1 ARG A 13 4.842 -1.320 -21.260 1.00 0.00 N ATOM 200 NH2 ARG A 13 5.021 0.925 -21.697 1.00 0.00 N ATOM 0 H ARG A 13 -1.127 -1.695 -16.610 1.00 0.00 H new ATOM 0 HA ARG A 13 1.433 -2.644 -16.896 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.031 0.049 -18.103 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.372 -0.052 -16.979 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.554 -2.351 -18.651 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.206 -0.997 -19.707 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.231 -0.418 -17.620 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.708 -1.667 -18.753 1.00 0.00 H new ATOM 0 HE ARG A 13 4.309 1.191 -19.328 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.630 -2.081 -20.615 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.128 -1.528 -22.217 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.947 1.895 -21.389 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.307 0.714 -22.653 1.00 0.00 H new ATOM 214 N ILE A 14 0.059 -1.794 -14.544 1.00 0.00 N ATOM 215 CA ILE A 14 -0.015 -1.514 -13.107 1.00 0.00 C ATOM 216 C ILE A 14 1.330 -1.049 -12.571 1.00 0.00 C ATOM 217 O ILE A 14 2.132 -1.860 -12.113 1.00 0.00 O ATOM 218 CB ILE A 14 -0.444 -2.769 -12.320 1.00 0.00 C ATOM 219 CG1 ILE A 14 -1.444 -3.607 -13.122 1.00 0.00 C ATOM 220 CG2 ILE A 14 -1.036 -2.383 -10.985 1.00 0.00 C ATOM 221 CD1 ILE A 14 -2.355 -4.460 -12.263 1.00 0.00 C ATOM 0 H ILE A 14 -0.666 -2.428 -14.879 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.756 -0.726 -12.974 1.00 0.00 H new ATOM 0 HB ILE A 14 0.445 -3.375 -12.146 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.054 -2.941 -13.733 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.895 -4.254 -13.807 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.333 -3.282 -10.445 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.294 -1.838 -10.402 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.909 -1.750 -11.144 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.034 -5.024 -12.902 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.755 -5.152 -11.672 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.932 -3.819 -11.597 1.00 0.00 H new ATOM 233 N TYR A 15 1.574 0.256 -12.667 1.00 0.00 N ATOM 234 CA TYR A 15 2.833 0.846 -12.234 1.00 0.00 C ATOM 235 C TYR A 15 2.974 0.892 -10.721 1.00 0.00 C ATOM 236 O TYR A 15 2.007 1.094 -9.995 1.00 0.00 O ATOM 237 CB TYR A 15 2.972 2.257 -12.806 1.00 0.00 C ATOM 238 CG TYR A 15 3.773 2.317 -14.088 1.00 0.00 C ATOM 239 CD1 TYR A 15 5.148 2.120 -14.079 1.00 0.00 C ATOM 240 CD2 TYR A 15 3.154 2.571 -15.305 1.00 0.00 C ATOM 241 CE1 TYR A 15 5.883 2.175 -15.248 1.00 0.00 C ATOM 242 CE2 TYR A 15 3.881 2.627 -16.477 1.00 0.00 C ATOM 243 CZ TYR A 15 5.246 2.428 -16.444 1.00 0.00 C ATOM 244 OH TYR A 15 5.974 2.485 -17.610 1.00 0.00 O ATOM 0 H TYR A 15 0.907 0.929 -13.045 1.00 0.00 H new ATOM 0 HA TYR A 15 3.629 0.205 -12.613 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.978 2.665 -12.990 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.446 2.896 -12.061 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.650 1.921 -13.144 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.086 2.727 -15.335 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.952 2.020 -15.225 1.00 0.00 H new ATOM 0 HE2 TYR A 15 3.384 2.826 -17.415 1.00 0.00 H new ATOM 0 HH TYR A 15 5.374 2.671 -18.362 1.00 0.00 H new ATOM 254 N THR A 16 4.207 0.710 -10.264 1.00 0.00 N ATOM 255 CA THR A 16 4.523 0.734 -8.841 1.00 0.00 C ATOM 256 C THR A 16 6.009 0.995 -8.625 1.00 0.00 C ATOM 257 O THR A 16 6.855 0.371 -9.261 1.00 0.00 O ATOM 258 CB THR A 16 4.146 -0.590 -8.158 1.00 0.00 C ATOM 259 OG1 THR A 16 3.151 -1.290 -8.907 1.00 0.00 O ATOM 260 CG2 THR A 16 3.611 -0.343 -6.756 1.00 0.00 C ATOM 0 H THR A 16 5.013 0.542 -10.866 1.00 0.00 H new ATOM 0 HA THR A 16 3.938 1.540 -8.397 1.00 0.00 H new ATOM 0 HB THR A 16 5.053 -1.193 -8.105 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.343 -0.739 -8.972 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.351 -1.295 -6.293 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.374 0.155 -6.158 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.724 0.288 -6.811 1.00 0.00 H new ATOM 268 N LEU A 17 6.326 1.919 -7.727 1.00 0.00 N ATOM 269 CA LEU A 17 7.717 2.251 -7.442 1.00 0.00 C ATOM 270 C LEU A 17 7.850 2.923 -6.082 1.00 0.00 C ATOM 271 O LEU A 17 8.151 4.114 -5.993 1.00 0.00 O ATOM 272 CB LEU A 17 8.278 3.162 -8.535 1.00 0.00 C ATOM 273 CG LEU A 17 9.804 3.157 -8.663 1.00 0.00 C ATOM 274 CD1 LEU A 17 10.288 4.434 -9.330 1.00 0.00 C ATOM 275 CD2 LEU A 17 10.451 2.988 -7.297 1.00 0.00 C ATOM 0 H LEU A 17 5.643 2.450 -7.186 1.00 0.00 H new ATOM 0 HA LEU A 17 8.290 1.324 -7.423 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.847 2.864 -9.491 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.948 4.183 -8.341 1.00 0.00 H new ATOM 0 HG LEU A 17 10.095 2.313 -9.289 1.00 0.00 H new ATOM 0 HD11 LEU A 17 11.375 4.412 -9.412 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.850 4.513 -10.325 1.00 0.00 H new ATOM 0 HD13 LEU A 17 9.987 5.294 -8.732 1.00 0.00 H new ATOM 0 HD21 LEU A 17 11.536 2.987 -7.406 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.152 3.812 -6.649 1.00 0.00 H new ATOM 0 HD23 LEU A 17 10.129 2.044 -6.856 1.00 0.00 H new ATOM 287 N LYS A 18 7.630 2.151 -5.025 1.00 0.00 N ATOM 288 CA LYS A 18 7.730 2.672 -3.668 1.00 0.00 C ATOM 289 C LYS A 18 8.649 1.802 -2.810 1.00 0.00 C ATOM 290 O LYS A 18 8.899 2.111 -1.646 1.00 0.00 O ATOM 291 CB LYS A 18 6.337 2.787 -3.037 1.00 0.00 C ATOM 292 CG LYS A 18 5.919 1.578 -2.218 1.00 0.00 C ATOM 293 CD LYS A 18 5.734 0.347 -3.090 1.00 0.00 C ATOM 294 CE LYS A 18 4.416 0.384 -3.840 1.00 0.00 C ATOM 295 NZ LYS A 18 3.695 -0.917 -3.753 1.00 0.00 N ATOM 0 H LYS A 18 7.382 1.163 -5.081 1.00 0.00 H new ATOM 0 HA LYS A 18 8.170 3.668 -3.716 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.312 3.670 -2.398 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.605 2.946 -3.829 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.673 1.375 -1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.988 1.797 -1.695 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.556 0.279 -3.802 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.775 -0.548 -2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.788 1.176 -3.433 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.599 0.629 -4.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.987 -0.973 -4.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.374 -1.698 -3.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.220 -0.990 -2.831 1.00 0.00 H new ATOM 309 N LYS A 19 9.164 0.721 -3.400 1.00 0.00 N ATOM 310 CA LYS A 19 10.076 -0.182 -2.696 1.00 0.00 C ATOM 311 C LYS A 19 9.326 -1.217 -1.865 1.00 0.00 C ATOM 312 O LYS A 19 9.897 -2.233 -1.473 1.00 0.00 O ATOM 313 CB LYS A 19 11.036 0.625 -1.813 1.00 0.00 C ATOM 314 CG LYS A 19 10.631 0.732 -0.347 1.00 0.00 C ATOM 315 CD LYS A 19 11.615 0.003 0.554 1.00 0.00 C ATOM 316 CE LYS A 19 11.648 -1.487 0.254 1.00 0.00 C ATOM 317 NZ LYS A 19 12.732 -2.180 1.003 1.00 0.00 N ATOM 0 H LYS A 19 8.965 0.450 -4.363 1.00 0.00 H new ATOM 0 HA LYS A 19 10.650 -0.726 -3.446 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.025 0.170 -1.868 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.124 1.631 -2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.579 1.782 -0.058 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.633 0.314 -0.212 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.612 0.424 0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.339 0.159 1.597 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.687 -1.931 0.513 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.791 -1.639 -0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.721 -3.194 0.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.652 -1.774 0.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.581 -2.057 2.025 1.00 0.00 H new ATOM 331 N VAL A 20 8.054 -0.944 -1.597 1.00 0.00 N ATOM 332 CA VAL A 20 7.218 -1.842 -0.810 1.00 0.00 C ATOM 333 C VAL A 20 7.247 -1.471 0.666 1.00 0.00 C ATOM 334 O VAL A 20 7.023 -2.318 1.530 1.00 0.00 O ATOM 335 CB VAL A 20 7.665 -3.303 -0.951 1.00 0.00 C ATOM 336 CG1 VAL A 20 6.604 -4.228 -0.393 1.00 0.00 C ATOM 337 CG2 VAL A 20 7.970 -3.638 -2.403 1.00 0.00 C ATOM 0 H VAL A 20 7.577 -0.101 -1.916 1.00 0.00 H new ATOM 0 HA VAL A 20 6.205 -1.736 -1.197 1.00 0.00 H new ATOM 0 HB VAL A 20 8.582 -3.443 -0.379 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.931 -5.262 -0.498 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.444 -4.003 0.661 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.672 -4.085 -0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.285 -4.679 -2.478 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.076 -3.485 -3.007 1.00 0.00 H new ATOM 0 HG23 VAL A 20 8.768 -2.991 -2.766 1.00 0.00 H new ATOM 347 N THR A 21 7.528 -0.207 0.952 1.00 0.00 N ATOM 348 CA THR A 21 7.587 0.256 2.329 1.00 0.00 C ATOM 349 C THR A 21 6.630 1.418 2.567 1.00 0.00 C ATOM 350 O THR A 21 6.823 2.214 3.486 1.00 0.00 O ATOM 351 CB THR A 21 9.012 0.693 2.712 1.00 0.00 C ATOM 352 OG1 THR A 21 9.115 0.965 4.115 1.00 0.00 O ATOM 353 CG2 THR A 21 9.418 1.944 1.948 1.00 0.00 C ATOM 0 H THR A 21 7.717 0.511 0.253 1.00 0.00 H new ATOM 0 HA THR A 21 7.290 -0.585 2.955 1.00 0.00 H new ATOM 0 HB THR A 21 9.677 -0.131 2.454 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.382 1.556 4.388 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.429 2.234 2.235 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.389 1.742 0.877 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.728 2.754 2.183 1.00 0.00 H new ATOM 361 N GLU A 22 5.597 1.515 1.735 1.00 0.00 N ATOM 362 CA GLU A 22 4.616 2.586 1.864 1.00 0.00 C ATOM 363 C GLU A 22 3.568 2.510 0.756 1.00 0.00 C ATOM 364 O GLU A 22 3.631 1.641 -0.113 1.00 0.00 O ATOM 365 CB GLU A 22 5.312 3.948 1.825 1.00 0.00 C ATOM 366 CG GLU A 22 5.997 4.242 0.500 1.00 0.00 C ATOM 367 CD GLU A 22 6.757 5.554 0.515 1.00 0.00 C ATOM 368 OE1 GLU A 22 6.131 6.605 0.259 1.00 0.00 O ATOM 369 OE2 GLU A 22 7.976 5.532 0.783 1.00 0.00 O ATOM 0 H GLU A 22 5.419 0.867 0.967 1.00 0.00 H new ATOM 0 HA GLU A 22 4.112 2.465 2.823 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.578 4.728 2.026 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.051 3.992 2.625 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.685 3.431 0.263 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.250 4.268 -0.293 1.00 0.00 H new ATOM 376 N SER A 23 2.608 3.428 0.797 1.00 0.00 N ATOM 377 CA SER A 23 1.545 3.473 -0.201 1.00 0.00 C ATOM 378 C SER A 23 1.028 4.897 -0.376 1.00 0.00 C ATOM 379 O SER A 23 1.151 5.726 0.526 1.00 0.00 O ATOM 380 CB SER A 23 0.395 2.548 0.202 1.00 0.00 C ATOM 381 OG SER A 23 0.338 2.388 1.609 1.00 0.00 O ATOM 0 H SER A 23 2.544 4.152 1.512 1.00 0.00 H new ATOM 0 HA SER A 23 1.958 3.133 -1.151 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.549 2.957 -0.159 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.523 1.575 -0.273 1.00 0.00 H new ATOM 0 HG SER A 23 -0.428 1.824 1.843 1.00 0.00 H new ATOM 387 N GLY A 24 0.453 5.175 -1.540 1.00 0.00 N ATOM 388 CA GLY A 24 -0.071 6.503 -1.807 1.00 0.00 C ATOM 389 C GLY A 24 -1.537 6.487 -2.198 1.00 0.00 C ATOM 390 O GLY A 24 -2.103 5.429 -2.467 1.00 0.00 O ATOM 0 H GLY A 24 0.340 4.507 -2.303 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.058 7.125 -0.921 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.509 6.964 -2.607 1.00 0.00 H new ATOM 394 N GLU A 25 -2.154 7.666 -2.230 1.00 0.00 N ATOM 395 CA GLU A 25 -3.562 7.781 -2.593 1.00 0.00 C ATOM 396 C GLU A 25 -3.838 7.047 -3.900 1.00 0.00 C ATOM 397 O GLU A 25 -3.062 7.141 -4.850 1.00 0.00 O ATOM 398 CB GLU A 25 -3.960 9.252 -2.725 1.00 0.00 C ATOM 399 CG GLU A 25 -5.447 9.461 -2.960 1.00 0.00 C ATOM 400 CD GLU A 25 -5.774 10.869 -3.416 1.00 0.00 C ATOM 401 OE1 GLU A 25 -5.167 11.821 -2.883 1.00 0.00 O ATOM 402 OE2 GLU A 25 -6.637 11.020 -4.307 1.00 0.00 O ATOM 0 H GLU A 25 -1.701 8.553 -2.009 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.158 7.325 -1.803 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -3.666 9.782 -1.819 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.404 9.698 -3.550 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.796 8.750 -3.709 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.990 9.246 -2.040 1.00 0.00 H new ATOM 409 N ILE A 26 -4.942 6.309 -3.942 1.00 0.00 N ATOM 410 CA ILE A 26 -5.306 5.554 -5.134 1.00 0.00 C ATOM 411 C ILE A 26 -6.284 6.331 -6.016 1.00 0.00 C ATOM 412 O ILE A 26 -5.872 7.183 -6.803 1.00 0.00 O ATOM 413 CB ILE A 26 -5.903 4.180 -4.765 1.00 0.00 C ATOM 414 CG1 ILE A 26 -4.841 3.311 -4.101 1.00 0.00 C ATOM 415 CG2 ILE A 26 -6.449 3.481 -5.996 1.00 0.00 C ATOM 416 CD1 ILE A 26 -5.409 2.115 -3.367 1.00 0.00 C ATOM 0 H ILE A 26 -5.598 6.218 -3.166 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.389 5.394 -5.701 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.725 4.339 -4.067 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.142 2.962 -4.861 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.271 3.920 -3.399 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.865 2.514 -5.711 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.230 4.094 -6.446 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.645 3.332 -6.717 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.596 1.543 -2.920 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.086 2.457 -2.584 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.954 1.483 -4.068 1.00 0.00 H new ATOM 428 N THR A 27 -7.573 6.029 -5.895 1.00 0.00 N ATOM 429 CA THR A 27 -8.589 6.698 -6.700 1.00 0.00 C ATOM 430 C THR A 27 -8.520 6.231 -8.152 1.00 0.00 C ATOM 431 O THR A 27 -9.244 6.729 -9.015 1.00 0.00 O ATOM 432 CB THR A 27 -8.427 8.229 -6.657 1.00 0.00 C ATOM 433 OG1 THR A 27 -8.268 8.700 -5.312 1.00 0.00 O ATOM 434 CG2 THR A 27 -9.639 8.918 -7.268 1.00 0.00 C ATOM 0 H THR A 27 -7.938 5.328 -5.250 1.00 0.00 H new ATOM 0 HA THR A 27 -9.558 6.435 -6.275 1.00 0.00 H new ATOM 0 HB THR A 27 -7.533 8.470 -7.232 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.657 9.467 -5.304 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.502 9.999 -7.227 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.750 8.606 -8.306 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.534 8.644 -6.709 1.00 0.00 H new ATOM 442 N LYS A 28 -7.642 5.266 -8.408 1.00 0.00 N ATOM 443 CA LYS A 28 -7.462 4.712 -9.744 1.00 0.00 C ATOM 444 C LYS A 28 -6.190 3.872 -9.809 1.00 0.00 C ATOM 445 O LYS A 28 -5.299 4.130 -10.618 1.00 0.00 O ATOM 446 CB LYS A 28 -7.413 5.830 -10.788 1.00 0.00 C ATOM 447 CG LYS A 28 -8.743 6.079 -11.479 1.00 0.00 C ATOM 448 CD LYS A 28 -8.960 7.558 -11.754 1.00 0.00 C ATOM 449 CE LYS A 28 -9.529 7.790 -13.144 1.00 0.00 C ATOM 450 NZ LYS A 28 -10.934 7.310 -13.257 1.00 0.00 N ATOM 0 H LYS A 28 -7.039 4.849 -7.699 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.314 4.069 -9.964 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.086 6.751 -10.306 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.664 5.581 -11.540 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.776 5.525 -12.417 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.554 5.701 -10.857 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.639 7.972 -11.008 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.014 8.090 -11.654 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.489 8.853 -13.380 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.910 7.277 -13.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.285 7.487 -14.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.970 6.290 -13.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.530 7.818 -12.573 1.00 0.00 H new ATOM 464 N SER A 29 -6.126 2.862 -8.951 1.00 0.00 N ATOM 465 CA SER A 29 -4.976 1.965 -8.895 1.00 0.00 C ATOM 466 C SER A 29 -5.424 0.513 -9.021 1.00 0.00 C ATOM 467 O SER A 29 -5.830 -0.101 -8.037 1.00 0.00 O ATOM 468 CB SER A 29 -4.209 2.156 -7.587 1.00 0.00 C ATOM 469 OG SER A 29 -3.889 3.520 -7.376 1.00 0.00 O ATOM 0 H SER A 29 -6.862 2.642 -8.280 1.00 0.00 H new ATOM 0 HA SER A 29 -4.318 2.207 -9.729 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.807 1.787 -6.754 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.294 1.564 -7.609 1.00 0.00 H new ATOM 0 HG SER A 29 -2.970 3.593 -7.043 1.00 0.00 H new ATOM 475 N ALA A 30 -5.353 -0.034 -10.234 1.00 0.00 N ATOM 476 CA ALA A 30 -5.750 -1.414 -10.467 1.00 0.00 C ATOM 477 C ALA A 30 -5.394 -2.284 -9.273 1.00 0.00 C ATOM 478 O ALA A 30 -4.235 -2.347 -8.862 1.00 0.00 O ATOM 479 CB ALA A 30 -5.093 -1.969 -11.714 1.00 0.00 C ATOM 0 H ALA A 30 -5.025 0.458 -11.065 1.00 0.00 H new ATOM 0 HA ALA A 30 -6.831 -1.425 -10.608 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.408 -3.002 -11.863 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.388 -1.372 -12.577 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.009 -1.933 -11.601 1.00 0.00 H new ATOM 485 N HIS A 31 -6.394 -2.944 -8.718 1.00 0.00 N ATOM 486 CA HIS A 31 -6.184 -3.804 -7.567 1.00 0.00 C ATOM 487 C HIS A 31 -4.945 -4.662 -7.733 1.00 0.00 C ATOM 488 O HIS A 31 -4.499 -4.921 -8.851 1.00 0.00 O ATOM 489 CB HIS A 31 -7.381 -4.733 -7.364 1.00 0.00 C ATOM 490 CG HIS A 31 -7.537 -5.756 -8.446 1.00 0.00 C ATOM 491 ND1 HIS A 31 -6.933 -5.873 -9.652 1.00 0.00 N flip ATOM 492 CD2 HIS A 31 -8.416 -6.817 -8.357 1.00 0.00 C flip ATOM 493 CE1 HIS A 31 -7.453 -6.987 -10.263 1.00 0.00 C flip ATOM 494 NE2 HIS A 31 -8.344 -7.539 -9.461 1.00 0.00 N flip ATOM 0 H HIS A 31 -7.359 -2.901 -9.045 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.060 -3.151 -6.703 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.276 -5.243 -6.406 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -8.290 -4.134 -7.308 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -6.223 -5.249 -10.036 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.062 -7.024 -7.516 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.178 -7.352 -11.241 1.00 0.00 H new ATOM 503 N PRO A 32 -4.415 -5.179 -6.619 1.00 0.00 N ATOM 504 CA PRO A 32 -3.279 -6.079 -6.652 1.00 0.00 C ATOM 505 C PRO A 32 -3.757 -7.462 -7.076 1.00 0.00 C ATOM 506 O PRO A 32 -2.969 -8.391 -7.253 1.00 0.00 O ATOM 507 CB PRO A 32 -2.783 -6.079 -5.208 1.00 0.00 C ATOM 508 CG PRO A 32 -3.995 -5.794 -4.385 1.00 0.00 C ATOM 509 CD PRO A 32 -4.935 -4.988 -5.251 1.00 0.00 C ATOM 0 HA PRO A 32 -2.496 -5.788 -7.352 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -2.342 -7.040 -4.942 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -2.014 -5.322 -5.054 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -4.468 -6.721 -4.061 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -3.729 -5.240 -3.485 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.962 -5.342 -5.162 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.935 -3.935 -4.968 1.00 0.00 H new ATOM 517 N ALA A 33 -5.083 -7.566 -7.240 1.00 0.00 N ATOM 518 CA ALA A 33 -5.744 -8.788 -7.648 1.00 0.00 C ATOM 519 C ALA A 33 -6.295 -9.535 -6.439 1.00 0.00 C ATOM 520 O ALA A 33 -5.955 -10.693 -6.199 1.00 0.00 O ATOM 521 CB ALA A 33 -4.820 -9.683 -8.461 1.00 0.00 C ATOM 0 H ALA A 33 -5.724 -6.787 -7.088 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.579 -8.509 -8.291 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -5.352 -10.590 -8.749 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -4.496 -9.153 -9.357 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -3.949 -9.948 -7.861 1.00 0.00 H new ATOM 527 N ARG A 34 -7.152 -8.855 -5.685 1.00 0.00 N ATOM 528 CA ARG A 34 -7.766 -9.436 -4.500 1.00 0.00 C ATOM 529 C ARG A 34 -9.140 -8.821 -4.253 1.00 0.00 C ATOM 530 O ARG A 34 -10.164 -9.494 -4.376 1.00 0.00 O ATOM 531 CB ARG A 34 -6.871 -9.227 -3.277 1.00 0.00 C ATOM 532 CG ARG A 34 -7.610 -9.347 -1.954 1.00 0.00 C ATOM 533 CD ARG A 34 -6.690 -9.826 -0.844 1.00 0.00 C ATOM 534 NE ARG A 34 -6.013 -8.718 -0.178 1.00 0.00 N ATOM 535 CZ ARG A 34 -5.288 -8.856 0.926 1.00 0.00 C ATOM 536 NH1 ARG A 34 -5.143 -10.051 1.482 1.00 0.00 N ATOM 537 NH2 ARG A 34 -4.705 -7.799 1.476 1.00 0.00 N ATOM 0 H ARG A 34 -7.438 -7.895 -5.877 1.00 0.00 H new ATOM 0 HA ARG A 34 -7.887 -10.506 -4.668 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -6.063 -9.958 -3.300 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -6.411 -8.241 -3.338 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -8.035 -8.380 -1.684 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.443 -10.042 -2.063 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.268 -10.390 -0.112 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -5.947 -10.508 -1.258 1.00 0.00 H new ATOM 0 HE ARG A 34 -6.102 -7.786 -0.583 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -5.589 -10.867 1.062 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -4.586 -10.155 2.330 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.813 -6.878 1.051 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.149 -7.907 2.324 1.00 0.00 H new ATOM 551 N PHE A 35 -9.155 -7.535 -3.909 1.00 0.00 N ATOM 552 CA PHE A 35 -10.404 -6.828 -3.651 1.00 0.00 C ATOM 553 C PHE A 35 -10.141 -5.431 -3.094 1.00 0.00 C ATOM 554 O PHE A 35 -10.498 -5.134 -1.954 1.00 0.00 O ATOM 555 CB PHE A 35 -11.273 -7.620 -2.673 1.00 0.00 C ATOM 556 CG PHE A 35 -12.724 -7.668 -3.060 1.00 0.00 C ATOM 557 CD1 PHE A 35 -13.096 -7.830 -4.385 1.00 0.00 C ATOM 558 CD2 PHE A 35 -13.716 -7.549 -2.099 1.00 0.00 C ATOM 559 CE1 PHE A 35 -14.431 -7.874 -4.744 1.00 0.00 C ATOM 560 CE2 PHE A 35 -15.051 -7.592 -2.453 1.00 0.00 C ATOM 561 CZ PHE A 35 -15.409 -7.754 -3.776 1.00 0.00 C ATOM 0 H PHE A 35 -8.317 -6.963 -3.803 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.932 -6.727 -4.599 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -10.891 -8.638 -2.603 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -11.185 -7.177 -1.681 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -12.335 -7.923 -5.146 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -13.442 -7.421 -1.062 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -14.708 -8.002 -5.780 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -15.814 -7.499 -1.694 1.00 0.00 H new ATOM 0 HZ PHE A 35 -16.452 -7.787 -4.054 1.00 0.00 H new ATOM 571 N SER A 36 -9.522 -4.575 -3.905 1.00 0.00 N ATOM 572 CA SER A 36 -9.225 -3.208 -3.485 1.00 0.00 C ATOM 573 C SER A 36 -8.107 -2.594 -4.326 1.00 0.00 C ATOM 574 O SER A 36 -7.011 -3.147 -4.421 1.00 0.00 O ATOM 575 CB SER A 36 -8.831 -3.182 -2.006 1.00 0.00 C ATOM 576 OG SER A 36 -8.165 -1.974 -1.678 1.00 0.00 O ATOM 0 H SER A 36 -9.218 -4.803 -4.852 1.00 0.00 H new ATOM 0 HA SER A 36 -10.127 -2.614 -3.632 1.00 0.00 H new ATOM 0 HB2 SER A 36 -9.722 -3.290 -1.387 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.184 -4.030 -1.784 1.00 0.00 H new ATOM 0 HG SER A 36 -8.756 -1.412 -1.135 1.00 0.00 H new ATOM 582 N PRO A 37 -8.376 -1.431 -4.942 1.00 0.00 N ATOM 583 CA PRO A 37 -7.395 -0.722 -5.775 1.00 0.00 C ATOM 584 C PRO A 37 -6.067 -0.519 -5.061 1.00 0.00 C ATOM 585 O PRO A 37 -6.027 -0.334 -3.846 1.00 0.00 O ATOM 586 CB PRO A 37 -8.070 0.625 -6.043 1.00 0.00 C ATOM 587 CG PRO A 37 -9.527 0.345 -5.928 1.00 0.00 C ATOM 588 CD PRO A 37 -9.660 -0.711 -4.867 1.00 0.00 C ATOM 0 HA PRO A 37 -7.148 -1.279 -6.679 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.753 1.378 -5.321 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -7.816 1.005 -7.032 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.078 1.245 -5.655 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.934 -0.002 -6.878 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.819 -0.273 -3.881 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -10.504 -1.373 -5.062 1.00 0.00 H new ATOM 596 N ASP A 38 -4.985 -0.555 -5.836 1.00 0.00 N ATOM 597 CA ASP A 38 -3.637 -0.378 -5.306 1.00 0.00 C ATOM 598 C ASP A 38 -2.596 -0.654 -6.391 1.00 0.00 C ATOM 599 O ASP A 38 -2.849 -0.443 -7.580 1.00 0.00 O ATOM 600 CB ASP A 38 -3.398 -1.305 -4.107 1.00 0.00 C ATOM 601 CG ASP A 38 -2.993 -2.708 -4.522 1.00 0.00 C ATOM 602 OD1 ASP A 38 -3.169 -3.053 -5.709 1.00 0.00 O ATOM 603 OD2 ASP A 38 -2.497 -3.461 -3.657 1.00 0.00 O ATOM 0 H ASP A 38 -5.018 -0.707 -6.844 1.00 0.00 H new ATOM 0 HA ASP A 38 -3.538 0.655 -4.974 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.620 -0.879 -3.473 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.306 -1.356 -3.506 1.00 0.00 H new ATOM 608 N ASP A 39 -1.419 -1.115 -5.972 1.00 0.00 N ATOM 609 CA ASP A 39 -0.337 -1.421 -6.894 1.00 0.00 C ATOM 610 C ASP A 39 0.268 -0.160 -7.465 1.00 0.00 C ATOM 611 O ASP A 39 1.180 -0.225 -8.286 1.00 0.00 O ATOM 612 CB ASP A 39 -0.819 -2.305 -8.036 1.00 0.00 C ATOM 613 CG ASP A 39 -0.749 -3.782 -7.700 1.00 0.00 C ATOM 614 OD1 ASP A 39 -0.556 -4.110 -6.510 1.00 0.00 O ATOM 615 OD2 ASP A 39 -0.889 -4.609 -8.625 1.00 0.00 O ATOM 0 H ASP A 39 -1.194 -1.284 -4.992 1.00 0.00 H new ATOM 0 HA ASP A 39 0.423 -1.956 -6.325 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.847 -2.041 -8.286 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.215 -2.109 -8.922 1.00 0.00 H new ATOM 620 N LYS A 40 -0.258 0.985 -7.062 1.00 0.00 N ATOM 621 CA LYS A 40 0.239 2.237 -7.586 1.00 0.00 C ATOM 622 C LYS A 40 -0.041 2.266 -9.077 1.00 0.00 C ATOM 623 O LYS A 40 0.588 2.992 -9.841 1.00 0.00 O ATOM 624 CB LYS A 40 1.737 2.357 -7.307 1.00 0.00 C ATOM 625 CG LYS A 40 2.453 3.375 -8.174 1.00 0.00 C ATOM 626 CD LYS A 40 3.575 4.039 -7.404 1.00 0.00 C ATOM 627 CE LYS A 40 3.449 5.554 -7.426 1.00 0.00 C ATOM 628 NZ LYS A 40 4.747 6.214 -7.739 1.00 0.00 N ATOM 0 H LYS A 40 -1.016 1.070 -6.385 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.257 3.081 -7.106 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.880 2.624 -6.260 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.201 1.382 -7.453 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.854 2.886 -9.062 1.00 0.00 H new ATOM 0 HG3 LYS A 40 1.745 4.129 -8.518 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.567 3.688 -6.372 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.534 3.747 -7.832 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.705 5.846 -8.167 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.088 5.903 -6.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.619 7.246 -7.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.450 5.956 -7.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.079 5.901 -8.674 1.00 0.00 H new ATOM 642 N TYR A 41 -0.996 1.437 -9.480 1.00 0.00 N ATOM 643 CA TYR A 41 -1.383 1.325 -10.870 1.00 0.00 C ATOM 644 C TYR A 41 -1.633 2.689 -11.497 1.00 0.00 C ATOM 645 O TYR A 41 -2.546 3.414 -11.101 1.00 0.00 O ATOM 646 CB TYR A 41 -2.625 0.469 -10.968 1.00 0.00 C ATOM 647 CG TYR A 41 -3.181 0.415 -12.357 1.00 0.00 C ATOM 648 CD1 TYR A 41 -3.848 1.496 -12.904 1.00 0.00 C ATOM 649 CD2 TYR A 41 -3.016 -0.716 -13.121 1.00 0.00 C ATOM 650 CE1 TYR A 41 -4.343 1.444 -14.188 1.00 0.00 C ATOM 651 CE2 TYR A 41 -3.501 -0.783 -14.406 1.00 0.00 C ATOM 652 CZ TYR A 41 -4.167 0.301 -14.939 1.00 0.00 C ATOM 653 OH TYR A 41 -4.657 0.243 -16.223 1.00 0.00 O ATOM 0 H TYR A 41 -1.519 0.828 -8.851 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.565 0.861 -11.421 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.392 -0.542 -10.635 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -3.385 0.860 -10.292 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.982 2.392 -12.317 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.497 -1.566 -12.705 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.866 2.293 -14.604 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.361 -1.678 -14.994 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.203 -0.564 -16.329 1.00 0.00 H new ATOM 663 N SER A 42 -0.814 3.025 -12.485 1.00 0.00 N ATOM 664 CA SER A 42 -0.935 4.297 -13.187 1.00 0.00 C ATOM 665 C SER A 42 -1.705 4.122 -14.494 1.00 0.00 C ATOM 666 O SER A 42 -2.525 3.214 -14.624 1.00 0.00 O ATOM 667 CB SER A 42 0.450 4.879 -13.473 1.00 0.00 C ATOM 668 OG SER A 42 0.517 6.245 -13.103 1.00 0.00 O ATOM 0 H SER A 42 -0.055 2.431 -12.820 1.00 0.00 H new ATOM 0 HA SER A 42 -1.486 4.987 -12.548 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.205 4.314 -12.926 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.679 4.775 -14.533 1.00 0.00 H new ATOM 0 HG SER A 42 0.717 6.315 -12.146 1.00 0.00 H new ATOM 674 N ARG A 43 -1.434 4.994 -15.460 1.00 0.00 N ATOM 675 CA ARG A 43 -2.102 4.931 -16.755 1.00 0.00 C ATOM 676 C ARG A 43 -3.593 4.660 -16.585 1.00 0.00 C ATOM 677 O ARG A 43 -4.062 3.545 -16.814 1.00 0.00 O ATOM 678 CB ARG A 43 -1.472 3.842 -17.626 1.00 0.00 C ATOM 679 CG ARG A 43 -0.068 4.180 -18.102 1.00 0.00 C ATOM 680 CD ARG A 43 -0.086 4.838 -19.472 1.00 0.00 C ATOM 681 NE ARG A 43 1.233 5.325 -19.863 1.00 0.00 N ATOM 682 CZ ARG A 43 1.548 5.688 -21.102 1.00 0.00 C ATOM 683 NH1 ARG A 43 0.640 5.617 -22.066 1.00 0.00 N ATOM 684 NH2 ARG A 43 2.770 6.123 -21.378 1.00 0.00 N ATOM 0 H ARG A 43 -0.757 5.752 -15.371 1.00 0.00 H new ATOM 0 HA ARG A 43 -1.979 5.896 -17.246 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.441 2.910 -17.062 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.109 3.668 -18.493 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.410 4.846 -17.384 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.532 3.271 -18.142 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.442 4.122 -20.213 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.792 5.669 -19.466 1.00 0.00 H new ATOM 0 HE ARG A 43 1.954 5.390 -19.145 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.301 5.284 -21.857 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.883 5.896 -23.017 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.470 6.179 -20.639 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.010 6.401 -22.330 1.00 0.00 H new ATOM 698 N GLN A 44 -4.333 5.688 -16.182 1.00 0.00 N ATOM 699 CA GLN A 44 -5.772 5.562 -15.983 1.00 0.00 C ATOM 700 C GLN A 44 -6.538 6.239 -17.114 1.00 0.00 C ATOM 701 O GLN A 44 -7.305 5.594 -17.830 1.00 0.00 O ATOM 702 CB GLN A 44 -6.177 6.172 -14.640 1.00 0.00 C ATOM 703 CG GLN A 44 -5.149 5.962 -13.541 1.00 0.00 C ATOM 704 CD GLN A 44 -5.157 7.080 -12.515 1.00 0.00 C ATOM 705 OE1 GLN A 44 -5.597 8.194 -12.798 1.00 0.00 O ATOM 706 NE2 GLN A 44 -4.670 6.785 -11.316 1.00 0.00 N ATOM 0 H GLN A 44 -3.960 6.617 -15.987 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.023 4.501 -15.983 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.343 7.241 -14.771 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.126 5.739 -14.325 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.345 5.013 -13.041 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.157 5.889 -13.986 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.316 5.848 -11.126 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.650 7.496 -10.585 1.00 0.00 H new ATOM 715 N ARG A 45 -6.324 7.541 -17.269 1.00 0.00 N ATOM 716 CA ARG A 45 -6.995 8.306 -18.313 1.00 0.00 C ATOM 717 C ARG A 45 -6.669 9.790 -18.195 1.00 0.00 C ATOM 718 O ARG A 45 -6.133 10.240 -17.182 1.00 0.00 O ATOM 719 CB ARG A 45 -8.508 8.096 -18.238 1.00 0.00 C ATOM 720 CG ARG A 45 -9.172 7.957 -19.599 1.00 0.00 C ATOM 721 CD ARG A 45 -10.629 8.385 -19.553 1.00 0.00 C ATOM 722 NE ARG A 45 -11.530 7.299 -19.930 1.00 0.00 N ATOM 723 CZ ARG A 45 -12.853 7.414 -19.953 1.00 0.00 C ATOM 724 NH1 ARG A 45 -13.427 8.563 -19.623 1.00 0.00 N ATOM 725 NH2 ARG A 45 -13.605 6.380 -20.308 1.00 0.00 N ATOM 0 H ARG A 45 -5.691 8.088 -16.685 1.00 0.00 H new ATOM 0 HA ARG A 45 -6.634 7.949 -19.278 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -8.713 7.202 -17.650 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -8.957 8.936 -17.708 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -8.636 8.563 -20.330 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -9.106 6.922 -19.933 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -10.875 8.728 -18.548 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -10.780 9.231 -20.224 1.00 0.00 H new ATOM 0 HE ARG A 45 -11.120 6.402 -20.190 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -12.852 9.361 -19.351 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -14.443 8.649 -19.641 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -13.167 5.495 -20.564 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -14.621 6.470 -20.325 1.00 0.00 H new ATOM 739 N VAL A 46 -6.996 10.547 -19.236 1.00 0.00 N ATOM 740 CA VAL A 46 -6.738 11.982 -19.251 1.00 0.00 C ATOM 741 C VAL A 46 -7.466 12.683 -18.109 1.00 0.00 C ATOM 742 O VAL A 46 -7.177 13.836 -17.790 1.00 0.00 O ATOM 743 CB VAL A 46 -7.169 12.616 -20.586 1.00 0.00 C ATOM 744 CG1 VAL A 46 -8.635 12.329 -20.865 1.00 0.00 C ATOM 745 CG2 VAL A 46 -6.903 14.114 -20.574 1.00 0.00 C ATOM 0 H VAL A 46 -7.441 10.190 -20.082 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.663 12.112 -19.127 1.00 0.00 H new ATOM 0 HB VAL A 46 -6.578 12.171 -21.387 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -8.921 12.785 -21.813 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -8.791 11.252 -20.919 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -9.246 12.744 -20.063 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -7.213 14.546 -21.525 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -7.466 14.577 -19.764 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.838 14.293 -20.424 1.00 0.00 H new ATOM 755 N THR A 47 -8.413 11.979 -17.497 1.00 0.00 N ATOM 756 CA THR A 47 -9.183 12.536 -16.390 1.00 0.00 C ATOM 757 C THR A 47 -8.316 13.436 -15.516 1.00 0.00 C ATOM 758 O THR A 47 -8.458 14.659 -15.535 1.00 0.00 O ATOM 759 CB THR A 47 -9.794 11.425 -15.515 1.00 0.00 C ATOM 760 OG1 THR A 47 -10.718 10.622 -16.259 1.00 0.00 O ATOM 761 CG2 THR A 47 -10.524 12.019 -14.320 1.00 0.00 C ATOM 0 H THR A 47 -8.665 11.023 -17.748 1.00 0.00 H new ATOM 0 HA THR A 47 -9.987 13.126 -16.830 1.00 0.00 H new ATOM 0 HB THR A 47 -8.969 10.800 -15.173 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.088 9.925 -15.678 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.947 11.216 -13.716 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.824 12.596 -13.716 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.325 12.671 -14.670 1.00 0.00 H new ATOM 769 N LEU A 48 -7.418 12.823 -14.752 1.00 0.00 N ATOM 770 CA LEU A 48 -6.527 13.570 -13.871 1.00 0.00 C ATOM 771 C LEU A 48 -5.078 13.444 -14.328 1.00 0.00 C ATOM 772 O LEU A 48 -4.354 14.435 -14.409 1.00 0.00 O ATOM 773 CB LEU A 48 -6.665 13.073 -12.430 1.00 0.00 C ATOM 774 CG LEU A 48 -6.721 14.174 -11.370 1.00 0.00 C ATOM 775 CD1 LEU A 48 -7.649 13.774 -10.234 1.00 0.00 C ATOM 776 CD2 LEU A 48 -5.326 14.472 -10.841 1.00 0.00 C ATOM 0 H LEU A 48 -7.288 11.812 -14.725 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.812 14.621 -13.914 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.570 12.470 -12.354 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.825 12.416 -12.206 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.116 15.079 -11.832 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.676 14.569 -9.489 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -8.653 13.609 -10.625 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.284 12.857 -9.772 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.383 15.258 -10.088 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.906 13.571 -10.395 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.688 14.801 -11.661 1.00 0.00 H new ATOM 788 N LYS A 49 -4.661 12.217 -14.629 1.00 0.00 N ATOM 789 CA LYS A 49 -3.298 11.962 -15.078 1.00 0.00 C ATOM 790 C LYS A 49 -2.354 11.805 -13.891 1.00 0.00 C ATOM 791 O LYS A 49 -1.210 11.376 -14.047 1.00 0.00 O ATOM 792 CB LYS A 49 -2.816 13.098 -15.981 1.00 0.00 C ATOM 793 CG LYS A 49 -1.667 12.704 -16.896 1.00 0.00 C ATOM 794 CD LYS A 49 -1.894 13.190 -18.318 1.00 0.00 C ATOM 795 CE LYS A 49 -1.489 12.139 -19.337 1.00 0.00 C ATOM 796 NZ LYS A 49 -2.368 10.939 -19.279 1.00 0.00 N ATOM 0 H LYS A 49 -5.248 11.385 -14.570 1.00 0.00 H new ATOM 0 HA LYS A 49 -3.297 11.031 -15.645 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -3.651 13.446 -16.589 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.503 13.937 -15.359 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.736 13.121 -16.512 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -1.555 11.620 -16.895 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -2.945 13.443 -18.453 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.322 14.102 -18.488 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -1.529 12.570 -20.338 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.456 11.841 -19.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -2.359 10.458 -20.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.020 10.289 -18.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.340 11.231 -19.050 1.00 0.00 H new ATOM 810 N LYS A 50 -2.838 12.157 -12.705 1.00 0.00 N ATOM 811 CA LYS A 50 -2.037 12.056 -11.491 1.00 0.00 C ATOM 812 C LYS A 50 -2.832 11.404 -10.364 1.00 0.00 C ATOM 813 O LYS A 50 -3.959 10.951 -10.569 1.00 0.00 O ATOM 814 CB LYS A 50 -1.557 13.442 -11.056 1.00 0.00 C ATOM 815 CG LYS A 50 -0.583 14.082 -12.031 1.00 0.00 C ATOM 816 CD LYS A 50 -1.022 15.486 -12.416 1.00 0.00 C ATOM 817 CE LYS A 50 0.163 16.349 -12.818 1.00 0.00 C ATOM 818 NZ LYS A 50 -0.035 16.977 -14.153 1.00 0.00 N ATOM 0 H LYS A 50 -3.782 12.515 -12.559 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.172 11.430 -11.709 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -2.421 14.096 -10.937 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.080 13.362 -10.079 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.410 14.120 -11.583 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.505 13.466 -12.927 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.732 15.433 -13.242 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.543 15.948 -11.577 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.316 17.127 -12.070 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.067 15.740 -12.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.795 17.557 -14.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.155 16.235 -14.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.883 17.579 -14.131 1.00 0.00 H new ATOM 832 N ARG A 51 -2.238 11.359 -9.177 1.00 0.00 N ATOM 833 CA ARG A 51 -2.892 10.762 -8.018 1.00 0.00 C ATOM 834 C ARG A 51 -3.091 9.263 -8.216 1.00 0.00 C ATOM 835 O ARG A 51 -4.216 8.795 -8.397 1.00 0.00 O ATOM 836 CB ARG A 51 -4.241 11.436 -7.762 1.00 0.00 C ATOM 837 CG ARG A 51 -4.145 12.678 -6.892 1.00 0.00 C ATOM 838 CD ARG A 51 -3.118 13.660 -7.431 1.00 0.00 C ATOM 839 NE ARG A 51 -3.279 14.992 -6.855 1.00 0.00 N ATOM 840 CZ ARG A 51 -2.859 16.106 -7.448 1.00 0.00 C ATOM 841 NH1 ARG A 51 -2.255 16.044 -8.626 1.00 0.00 N ATOM 842 NH2 ARG A 51 -3.042 17.280 -6.861 1.00 0.00 N ATOM 0 H ARG A 51 -1.305 11.728 -8.992 1.00 0.00 H new ATOM 0 HA ARG A 51 -2.247 10.914 -7.152 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.690 11.706 -8.718 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.911 10.720 -7.286 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -5.120 13.162 -6.839 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.876 12.391 -5.875 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.115 13.291 -7.215 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.209 13.721 -8.516 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.739 15.073 -5.948 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.112 15.141 -9.079 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.933 16.899 -9.080 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -3.505 17.330 -5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.720 18.134 -7.317 1.00 0.00 H new ATOM 856 N PHE A 52 -1.994 8.514 -8.180 1.00 0.00 N ATOM 857 CA PHE A 52 -2.050 7.068 -8.354 1.00 0.00 C ATOM 858 C PHE A 52 -1.132 6.368 -7.353 1.00 0.00 C ATOM 859 O PHE A 52 0.091 6.389 -7.490 1.00 0.00 O ATOM 860 CB PHE A 52 -1.678 6.691 -9.792 1.00 0.00 C ATOM 861 CG PHE A 52 -0.200 6.545 -10.029 1.00 0.00 C ATOM 862 CD1 PHE A 52 0.679 7.562 -9.693 1.00 0.00 C ATOM 863 CD2 PHE A 52 0.306 5.386 -10.590 1.00 0.00 C ATOM 864 CE1 PHE A 52 2.038 7.421 -9.912 1.00 0.00 C ATOM 865 CE2 PHE A 52 1.663 5.238 -10.812 1.00 0.00 C ATOM 866 CZ PHE A 52 2.530 6.257 -10.472 1.00 0.00 C ATOM 0 H PHE A 52 -1.055 8.885 -8.032 1.00 0.00 H new ATOM 0 HA PHE A 52 -3.070 6.735 -8.164 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.170 5.753 -10.048 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -2.069 7.451 -10.468 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.300 8.474 -9.256 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -0.368 4.586 -10.858 1.00 0.00 H new ATOM 0 HE1 PHE A 52 2.714 8.220 -9.646 1.00 0.00 H new ATOM 0 HE2 PHE A 52 2.044 4.327 -11.250 1.00 0.00 H new ATOM 0 HZ PHE A 52 3.590 6.145 -10.643 1.00 0.00 H new ATOM 876 N GLY A 53 -1.734 5.757 -6.336 1.00 0.00 N ATOM 877 CA GLY A 53 -0.962 5.071 -5.317 1.00 0.00 C ATOM 878 C GLY A 53 -1.529 3.708 -4.962 1.00 0.00 C ATOM 879 O GLY A 53 -1.934 2.947 -5.841 1.00 0.00 O ATOM 0 H GLY A 53 -2.744 5.725 -6.200 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.064 4.952 -5.665 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -0.925 5.688 -4.419 1.00 0.00 H new ATOM 883 N LEU A 54 -1.551 3.396 -3.669 1.00 0.00 N ATOM 884 CA LEU A 54 -2.060 2.112 -3.203 1.00 0.00 C ATOM 885 C LEU A 54 -2.180 2.077 -1.682 1.00 0.00 C ATOM 886 O LEU A 54 -1.490 1.306 -1.015 1.00 0.00 O ATOM 887 CB LEU A 54 -1.141 0.989 -3.676 1.00 0.00 C ATOM 888 CG LEU A 54 0.230 1.443 -4.176 1.00 0.00 C ATOM 889 CD1 LEU A 54 0.868 2.399 -3.182 1.00 0.00 C ATOM 890 CD2 LEU A 54 1.129 0.242 -4.419 1.00 0.00 C ATOM 0 H LEU A 54 -1.223 4.014 -2.927 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.056 1.973 -3.622 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -0.997 0.287 -2.854 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -1.641 0.444 -4.477 1.00 0.00 H new ATOM 0 HG LEU A 54 0.098 1.970 -5.121 1.00 0.00 H new ATOM 0 HD11 LEU A 54 1.844 2.713 -3.553 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.229 3.273 -3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.989 1.898 -2.222 1.00 0.00 H new ATOM 0 HD21 LEU A 54 2.102 0.582 -4.775 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.256 -0.312 -3.489 1.00 0.00 H new ATOM 0 HD23 LEU A 54 0.675 -0.407 -5.168 1.00 0.00 H new ATOM 902 N VAL A 55 -3.062 2.911 -1.140 1.00 0.00 N ATOM 903 CA VAL A 55 -3.271 2.967 0.302 1.00 0.00 C ATOM 904 C VAL A 55 -4.688 2.541 0.671 1.00 0.00 C ATOM 905 O VAL A 55 -5.388 3.241 1.402 1.00 0.00 O ATOM 906 CB VAL A 55 -3.015 4.382 0.852 1.00 0.00 C ATOM 907 CG1 VAL A 55 -2.971 4.366 2.372 1.00 0.00 C ATOM 908 CG2 VAL A 55 -1.726 4.951 0.279 1.00 0.00 C ATOM 0 H VAL A 55 -3.642 3.556 -1.677 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.558 2.275 0.750 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.839 5.026 0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.789 5.375 2.741 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.923 4.004 2.760 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.169 3.707 2.706 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.561 5.952 0.678 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -0.890 4.308 0.554 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -1.802 5.002 -0.807 1.00 0.00 H new ATOM 918 N PRO A 56 -5.127 1.379 0.165 1.00 0.00 N ATOM 919 CA PRO A 56 -6.468 0.850 0.439 1.00 0.00 C ATOM 920 C PRO A 56 -6.661 0.495 1.909 1.00 0.00 C ATOM 921 O PRO A 56 -7.635 0.912 2.537 1.00 0.00 O ATOM 922 CB PRO A 56 -6.545 -0.408 -0.431 1.00 0.00 C ATOM 923 CG PRO A 56 -5.126 -0.797 -0.666 1.00 0.00 C ATOM 924 CD PRO A 56 -4.351 0.489 -0.714 1.00 0.00 C ATOM 0 HA PRO A 56 -7.245 1.582 0.218 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -7.095 -1.203 0.072 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.061 -0.208 -1.370 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -4.761 -1.444 0.132 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -5.022 -1.351 -1.599 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.330 0.358 -0.355 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.285 0.882 -1.728 1.00 0.00 H new ATOM 932 N GLY A 57 -5.728 -0.281 2.454 1.00 0.00 N ATOM 933 CA GLY A 57 -5.816 -0.680 3.846 1.00 0.00 C ATOM 934 C GLY A 57 -7.056 -1.504 4.135 1.00 0.00 C ATOM 935 O GLY A 57 -7.435 -2.366 3.342 1.00 0.00 O ATOM 0 H GLY A 57 -4.913 -0.640 1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -4.930 -1.256 4.112 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -5.819 0.209 4.476 1.00 0.00 H new ATOM 939 N GLN A 58 -7.688 -1.239 5.274 1.00 0.00 N ATOM 940 CA GLN A 58 -8.892 -1.963 5.665 1.00 0.00 C ATOM 941 C GLN A 58 -9.972 -1.000 6.148 1.00 0.00 C ATOM 942 O GLN A 58 -11.046 -0.950 5.512 1.00 0.00 O ATOM 943 CB GLN A 58 -8.570 -2.978 6.764 1.00 0.00 C ATOM 944 CG GLN A 58 -7.629 -2.443 7.831 1.00 0.00 C ATOM 945 CD GLN A 58 -8.204 -2.565 9.229 1.00 0.00 C ATOM 946 OE1 GLN A 58 -8.195 -1.607 10.001 1.00 0.00 O ATOM 947 NE2 GLN A 58 -8.707 -3.748 9.560 1.00 0.00 N ATOM 948 OXT GLN A 58 -9.736 -0.306 7.159 1.00 0.00 O ATOM 0 H GLN A 58 -7.387 -0.529 5.942 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.267 -2.493 4.790 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -9.499 -3.295 7.237 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -8.125 -3.863 6.310 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -6.684 -2.985 7.782 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -7.407 -1.396 7.623 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -8.693 -4.514 8.887 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -9.107 -3.891 10.487 1.00 0.00 H new TER 957 GLN A 58