USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 372 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 84 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.6 K(o=1.6,f=-8.8!) USER MOD Set 2.2: A 89 HIS : no HD1:sc= 0 X(o=1.6,f=1.6) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot -170:sc= 0.0855 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.184 USER MOD Single : A 97 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0531) USER MOD Single : A 100 ASN : amide:sc= -0.15 K(o=-0.15,f=-1.3) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.870 6.352 9.632 1.00 1.00 N ATOM 2 CA ALA A 79 0.240 5.761 8.835 1.00 1.00 C ATOM 3 C ALA A 79 0.535 6.601 7.593 1.00 1.00 C ATOM 4 O ALA A 79 -0.333 7.315 7.111 1.00 1.00 O ATOM 5 CB ALA A 79 -0.126 4.317 8.444 1.00 1.00 C ATOM 0 HA ALA A 79 1.144 5.751 9.443 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.685 3.881 7.860 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.283 3.725 9.345 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.039 4.322 7.849 1.00 1.00 H new ATOM 11 N ARG A 80 1.753 6.507 7.046 1.00 1.00 N ATOM 12 CA ARG A 80 2.214 7.158 5.793 1.00 1.00 C ATOM 13 C ARG A 80 1.519 6.596 4.528 1.00 1.00 C ATOM 14 O ARG A 80 2.156 6.033 3.642 1.00 1.00 O ATOM 15 CB ARG A 80 3.759 7.095 5.731 1.00 1.00 C ATOM 16 CG ARG A 80 4.403 7.937 6.848 1.00 1.00 C ATOM 17 CD ARG A 80 4.456 9.436 6.521 1.00 1.00 C ATOM 18 NE ARG A 80 4.550 10.255 7.748 1.00 1.00 N ATOM 19 CZ ARG A 80 3.564 10.879 8.367 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.334 10.835 7.963 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.765 11.633 9.399 1.00 1.00 N ATOM 0 H ARG A 80 2.488 5.949 7.480 1.00 1.00 H new ATOM 0 HA ARG A 80 1.916 8.206 5.809 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.086 6.059 5.820 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.100 7.454 4.760 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.843 7.793 7.772 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.415 7.575 7.029 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.314 9.640 5.880 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.565 9.719 5.961 1.00 1.00 H new ATOM 0 HE ARG A 80 5.478 10.348 8.162 1.00 1.00 H new ATOM 0 HH11 ARG A 80 2.090 10.300 7.130 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.610 11.336 8.478 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.710 11.761 9.760 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.978 12.099 9.851 1.00 1.00 H new ATOM 35 N LYS A 81 0.185 6.699 4.485 1.00 1.00 N ATOM 36 CA LYS A 81 -0.734 6.288 3.423 1.00 1.00 C ATOM 37 C LYS A 81 -0.348 6.920 2.088 1.00 1.00 C ATOM 38 O LYS A 81 -0.089 8.116 1.973 1.00 1.00 O ATOM 39 CB LYS A 81 -2.167 6.705 3.804 1.00 1.00 C ATOM 40 CG LYS A 81 -2.787 5.854 4.925 1.00 1.00 C ATOM 41 CD LYS A 81 -3.801 6.656 5.753 1.00 1.00 C ATOM 42 CE LYS A 81 -4.565 5.732 6.712 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.296 6.496 7.761 1.00 1.00 N ATOM 0 H LYS A 81 -0.323 7.111 5.268 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.679 5.205 3.312 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.160 7.749 4.116 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.801 6.641 2.920 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.279 4.984 4.491 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -1.998 5.482 5.578 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.285 7.431 6.320 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.503 7.161 5.089 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.273 5.127 6.145 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.865 5.044 7.186 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.798 5.834 8.387 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.619 7.054 8.319 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -5.982 7.134 7.311 1.00 1.00 H new ATOM 57 N VAL A 82 -0.328 6.060 1.085 1.00 1.00 N ATOM 58 CA VAL A 82 -0.115 6.410 -0.323 1.00 1.00 C ATOM 59 C VAL A 82 -1.353 7.065 -0.936 1.00 1.00 C ATOM 60 O VAL A 82 -2.471 6.558 -0.804 1.00 1.00 O ATOM 61 CB VAL A 82 0.212 5.144 -1.145 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.332 5.417 -2.653 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.505 4.489 -0.650 1.00 1.00 C ATOM 0 H VAL A 82 -0.464 5.059 1.226 1.00 1.00 H new ATOM 0 HA VAL A 82 0.716 7.114 -0.353 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.630 4.469 -0.996 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.563 4.488 -3.174 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.610 5.818 -3.026 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.129 6.139 -2.830 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.713 3.600 -1.245 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.331 5.193 -0.749 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.392 4.207 0.397 1.00 1.00 H new ATOM 73 N LYS A 83 -1.146 8.153 -1.674 1.00 1.00 N ATOM 74 CA LYS A 83 -2.137 8.763 -2.546 1.00 1.00 C ATOM 75 C LYS A 83 -1.691 8.482 -3.975 1.00 1.00 C ATOM 76 O LYS A 83 -0.558 8.779 -4.362 1.00 1.00 O ATOM 77 CB LYS A 83 -2.307 10.276 -2.337 1.00 1.00 C ATOM 78 CG LYS A 83 -3.489 10.598 -1.414 1.00 1.00 C ATOM 79 CD LYS A 83 -3.619 12.121 -1.238 1.00 1.00 C ATOM 80 CE LYS A 83 -4.999 12.560 -0.722 1.00 1.00 C ATOM 81 NZ LYS A 83 -5.255 12.147 0.686 1.00 1.00 N ATOM 0 H LYS A 83 -0.254 8.647 -1.679 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.112 8.333 -2.317 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.392 10.689 -1.912 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.457 10.761 -3.302 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.410 10.192 -1.833 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.344 10.123 -0.444 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.853 12.466 -0.543 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.425 12.608 -2.194 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.080 13.644 -0.797 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.772 12.138 -1.364 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -6.200 12.471 0.977 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -5.207 11.111 0.758 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.537 12.571 1.308 1.00 1.00 H new ATOM 95 N GLN A 84 -2.558 7.835 -4.745 1.00 1.00 N ATOM 96 CA GLN A 84 -2.378 7.721 -6.175 1.00 1.00 C ATOM 97 C GLN A 84 -2.959 9.013 -6.740 1.00 1.00 C ATOM 98 O GLN A 84 -3.972 9.519 -6.255 1.00 1.00 O ATOM 99 CB GLN A 84 -3.057 6.455 -6.734 1.00 1.00 C ATOM 100 CG GLN A 84 -3.762 6.621 -8.086 1.00 1.00 C ATOM 101 CD GLN A 84 -4.384 5.309 -8.560 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.586 5.103 -8.479 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.603 4.366 -9.046 1.00 1.00 N ATOM 0 H GLN A 84 -3.399 7.379 -4.392 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.332 7.605 -6.458 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.303 5.674 -6.831 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.787 6.104 -6.005 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.537 7.382 -8.002 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.047 6.975 -8.829 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.598 4.524 -9.120 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -4.003 3.478 -9.349 1.00 1.00 H new ATOM 112 N TYR A 85 -2.355 9.495 -7.807 1.00 1.00 N ATOM 113 CA TYR A 85 -2.841 10.628 -8.579 1.00 1.00 C ATOM 114 C TYR A 85 -2.903 10.205 -10.046 1.00 1.00 C ATOM 115 O TYR A 85 -2.017 9.495 -10.512 1.00 1.00 O ATOM 116 CB TYR A 85 -1.904 11.829 -8.370 1.00 1.00 C ATOM 117 CG TYR A 85 -1.704 12.274 -6.934 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.619 13.171 -6.359 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.586 11.837 -6.195 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.420 13.654 -5.053 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.376 12.317 -4.889 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.291 13.233 -4.319 1.00 1.00 C ATOM 123 OH TYR A 85 -1.104 13.718 -3.063 1.00 1.00 O ATOM 0 H TYR A 85 -1.489 9.101 -8.174 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.837 10.931 -8.255 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.930 11.582 -8.792 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.294 12.672 -8.940 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.482 13.492 -6.924 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.109 11.134 -6.631 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.127 14.343 -4.615 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.482 11.987 -4.323 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.285 13.336 -2.683 1.00 1.00 H new ATOM 133 N LYS A 86 -3.920 10.645 -10.788 1.00 1.00 N ATOM 134 CA LYS A 86 -4.102 10.365 -12.221 1.00 1.00 C ATOM 135 C LYS A 86 -4.464 11.659 -12.941 1.00 1.00 C ATOM 136 O LYS A 86 -5.257 12.435 -12.423 1.00 1.00 O ATOM 137 CB LYS A 86 -5.186 9.282 -12.376 1.00 1.00 C ATOM 138 CG LYS A 86 -5.576 9.023 -13.841 1.00 1.00 C ATOM 139 CD LYS A 86 -6.424 7.749 -13.967 1.00 1.00 C ATOM 140 CE LYS A 86 -6.725 7.456 -15.444 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.591 6.252 -15.606 1.00 1.00 N ATOM 0 H LYS A 86 -4.665 11.224 -10.401 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.184 9.988 -12.671 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.829 8.353 -11.932 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.073 9.582 -11.818 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.134 9.875 -14.229 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.677 8.927 -14.449 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.895 6.906 -13.522 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.356 7.868 -13.415 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.216 8.320 -15.893 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.789 7.306 -15.982 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.771 6.088 -16.617 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.112 5.423 -15.200 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.494 6.405 -15.114 1.00 1.00 H new ATOM 155 N ASN A 87 -3.889 11.891 -14.115 1.00 1.00 N ATOM 156 CA ASN A 87 -4.039 13.157 -14.839 1.00 1.00 C ATOM 157 C ASN A 87 -4.989 13.031 -16.054 1.00 1.00 C ATOM 158 O ASN A 87 -4.608 12.419 -17.057 1.00 1.00 O ATOM 159 CB ASN A 87 -2.636 13.631 -15.229 1.00 1.00 C ATOM 160 CG ASN A 87 -2.619 15.009 -15.859 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.572 15.470 -16.465 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.546 15.733 -15.696 1.00 1.00 N ATOM 0 H ASN A 87 -3.304 11.208 -14.596 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.513 13.901 -14.199 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.003 13.638 -14.342 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.200 12.916 -15.926 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.507 16.679 -16.074 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.746 15.353 -15.190 1.00 1.00 H new ATOM 169 N PRO A 88 -6.195 13.639 -16.016 1.00 1.00 N ATOM 170 CA PRO A 88 -7.150 13.659 -17.132 1.00 1.00 C ATOM 171 C PRO A 88 -6.595 14.162 -18.476 1.00 1.00 C ATOM 172 O PRO A 88 -7.092 13.770 -19.534 1.00 1.00 O ATOM 173 CB PRO A 88 -8.300 14.564 -16.669 1.00 1.00 C ATOM 174 CG PRO A 88 -8.258 14.475 -15.148 1.00 1.00 C ATOM 175 CD PRO A 88 -6.768 14.332 -14.865 1.00 1.00 C ATOM 0 HA PRO A 88 -7.447 12.632 -17.346 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.162 15.590 -17.012 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.258 14.223 -17.061 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.676 15.365 -14.678 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.825 13.622 -14.776 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.303 15.308 -14.728 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.599 13.767 -13.948 1.00 1.00 H new ATOM 183 N HIS A 89 -5.575 15.032 -18.454 1.00 1.00 N ATOM 184 CA HIS A 89 -5.010 15.694 -19.642 1.00 1.00 C ATOM 185 C HIS A 89 -3.920 14.882 -20.357 1.00 1.00 C ATOM 186 O HIS A 89 -3.617 15.171 -21.514 1.00 1.00 O ATOM 187 CB HIS A 89 -4.482 17.082 -19.240 1.00 1.00 C ATOM 188 CG HIS A 89 -5.517 17.930 -18.543 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.553 18.617 -19.152 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.616 18.139 -17.193 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.266 19.237 -18.191 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.714 18.958 -16.992 1.00 1.00 N ATOM 0 H HIS A 89 -5.107 15.302 -17.589 1.00 1.00 H new ATOM 0 HA HIS A 89 -5.817 15.786 -20.369 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.620 16.960 -18.585 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.134 17.604 -20.131 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -4.962 17.741 -16.431 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.136 19.856 -18.354 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.049 19.294 -16.089 1.00 1.00 H new ATOM 201 N THR A 90 -3.332 13.875 -19.696 1.00 1.00 N ATOM 202 CA THR A 90 -2.193 13.084 -20.216 1.00 1.00 C ATOM 203 C THR A 90 -2.394 11.567 -20.142 1.00 1.00 C ATOM 204 O THR A 90 -1.757 10.823 -20.890 1.00 1.00 O ATOM 205 CB THR A 90 -0.907 13.422 -19.446 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.042 12.967 -18.121 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.623 14.919 -19.356 1.00 1.00 C ATOM 0 H THR A 90 -3.635 13.577 -18.769 1.00 1.00 H new ATOM 0 HA THR A 90 -2.119 13.360 -21.268 1.00 1.00 H new ATOM 0 HB THR A 90 -0.092 12.945 -19.991 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.302 13.312 -17.580 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.300 15.081 -18.799 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.518 15.330 -20.360 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.448 15.416 -18.845 1.00 1.00 H new ATOM 215 N GLY A 91 -3.280 11.091 -19.257 1.00 1.00 N ATOM 216 CA GLY A 91 -3.474 9.668 -18.964 1.00 1.00 C ATOM 217 C GLY A 91 -2.362 9.045 -18.103 1.00 1.00 C ATOM 218 O GLY A 91 -2.348 7.824 -17.929 1.00 1.00 O ATOM 0 H GLY A 91 -3.894 11.699 -18.714 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.428 9.540 -18.453 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.540 9.121 -19.904 1.00 1.00 H new ATOM 222 N GLU A 92 -1.431 9.842 -17.564 1.00 1.00 N ATOM 223 CA GLU A 92 -0.418 9.399 -16.619 1.00 1.00 C ATOM 224 C GLU A 92 -1.011 9.252 -15.220 1.00 1.00 C ATOM 225 O GLU A 92 -1.991 9.892 -14.838 1.00 1.00 O ATOM 226 CB GLU A 92 0.762 10.375 -16.562 1.00 1.00 C ATOM 227 CG GLU A 92 1.724 10.189 -17.735 1.00 1.00 C ATOM 228 CD GLU A 92 2.711 9.029 -17.492 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.304 7.846 -17.570 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.908 9.295 -17.222 1.00 1.00 O ATOM 0 H GLU A 92 -1.366 10.836 -17.783 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.057 8.431 -16.967 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.385 11.398 -16.562 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.302 10.235 -15.626 1.00 1.00 H new ATOM 0 HG2 GLU A 92 1.155 9.997 -18.644 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.281 11.112 -17.897 1.00 1.00 H new ATOM 237 N VAL A 93 -0.333 8.422 -14.447 1.00 1.00 N ATOM 238 CA VAL A 93 -0.635 8.073 -13.061 1.00 1.00 C ATOM 239 C VAL A 93 0.665 8.070 -12.247 1.00 1.00 C ATOM 240 O VAL A 93 1.761 7.848 -12.767 1.00 1.00 O ATOM 241 CB VAL A 93 -1.312 6.694 -12.999 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.848 6.309 -11.605 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.494 6.610 -13.981 1.00 1.00 C ATOM 0 H VAL A 93 0.498 7.940 -14.789 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.320 8.809 -12.640 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.517 5.997 -13.264 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.309 5.323 -11.652 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.025 6.291 -10.891 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.589 7.041 -11.285 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.953 5.623 -13.915 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.232 7.371 -13.728 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.135 6.776 -14.997 1.00 1.00 H new ATOM 253 N ILE A 94 0.514 8.286 -10.948 1.00 1.00 N ATOM 254 CA ILE A 94 1.557 8.302 -9.919 1.00 1.00 C ATOM 255 C ILE A 94 0.994 7.722 -8.620 1.00 1.00 C ATOM 256 O ILE A 94 -0.217 7.620 -8.434 1.00 1.00 O ATOM 257 CB ILE A 94 2.094 9.726 -9.601 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.536 10.869 -10.474 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.634 9.728 -9.627 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.927 12.247 -9.937 1.00 1.00 C ATOM 0 H ILE A 94 -0.408 8.469 -10.551 1.00 1.00 H new ATOM 0 HA ILE A 94 2.383 7.711 -10.314 1.00 1.00 H new ATOM 0 HB ILE A 94 1.722 9.947 -8.601 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.906 10.759 -11.493 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.450 10.793 -10.519 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.000 10.730 -9.403 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.011 9.028 -8.881 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.982 9.427 -10.615 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.512 13.020 -10.583 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.535 12.369 -8.927 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.013 12.335 -9.917 1.00 1.00 H new ATOM 272 N GLU A 95 1.896 7.450 -7.687 1.00 1.00 N ATOM 273 CA GLU A 95 1.658 7.005 -6.316 1.00 1.00 C ATOM 274 C GLU A 95 2.761 7.565 -5.406 1.00 1.00 C ATOM 275 O GLU A 95 3.947 7.305 -5.631 1.00 1.00 O ATOM 276 CB GLU A 95 1.716 5.475 -6.259 1.00 1.00 C ATOM 277 CG GLU A 95 0.414 4.814 -6.704 1.00 1.00 C ATOM 278 CD GLU A 95 0.563 3.281 -6.772 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.827 2.642 -5.723 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.415 2.703 -7.877 1.00 1.00 O ATOM 0 H GLU A 95 2.893 7.541 -7.882 1.00 1.00 H new ATOM 0 HA GLU A 95 0.680 7.356 -5.987 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.531 5.124 -6.892 1.00 1.00 H new ATOM 0 HB3 GLU A 95 1.946 5.163 -5.240 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.385 5.074 -6.010 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.124 5.198 -7.682 1.00 1.00 H new ATOM 287 N THR A 96 2.382 8.328 -4.382 1.00 1.00 N ATOM 288 CA THR A 96 3.325 8.954 -3.432 1.00 1.00 C ATOM 289 C THR A 96 2.700 8.989 -2.032 1.00 1.00 C ATOM 290 O THR A 96 1.477 9.006 -1.895 1.00 1.00 O ATOM 291 CB THR A 96 3.777 10.372 -3.880 1.00 1.00 C ATOM 292 OG1 THR A 96 3.097 11.387 -3.169 1.00 1.00 O ATOM 293 CG2 THR A 96 3.562 10.698 -5.368 1.00 1.00 C ATOM 0 H THR A 96 1.404 8.536 -4.179 1.00 1.00 H new ATOM 0 HA THR A 96 4.227 8.343 -3.410 1.00 1.00 H new ATOM 0 HB THR A 96 4.847 10.351 -3.673 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.407 12.265 -3.475 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.911 11.710 -5.573 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.121 9.990 -5.980 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.501 10.625 -5.607 1.00 1.00 H new ATOM 301 N LYS A 97 3.511 9.000 -0.970 1.00 1.00 N ATOM 302 CA LYS A 97 3.043 9.155 0.425 1.00 1.00 C ATOM 303 C LYS A 97 3.098 10.626 0.888 1.00 1.00 C ATOM 304 O LYS A 97 2.932 10.910 2.077 1.00 1.00 O ATOM 305 CB LYS A 97 3.881 8.256 1.347 1.00 1.00 C ATOM 306 CG LYS A 97 3.962 6.778 0.915 1.00 1.00 C ATOM 307 CD LYS A 97 5.041 6.014 1.699 1.00 1.00 C ATOM 308 CE LYS A 97 5.402 4.662 1.065 1.00 1.00 C ATOM 309 NZ LYS A 97 6.148 4.821 -0.219 1.00 1.00 N ATOM 0 H LYS A 97 4.523 8.901 -1.048 1.00 1.00 H new ATOM 0 HA LYS A 97 1.998 8.848 0.475 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.892 8.659 1.402 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.464 8.303 2.353 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.994 6.301 1.069 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.179 6.722 -0.152 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.938 6.629 1.764 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.693 5.849 2.719 1.00 1.00 H new ATOM 0 HE2 LYS A 97 6.006 4.084 1.765 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.490 4.092 0.885 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.502 3.895 -0.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.512 5.211 -0.944 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.950 5.468 -0.077 1.00 1.00 H new ATOM 323 N GLY A 98 3.381 11.539 -0.045 1.00 1.00 N ATOM 324 CA GLY A 98 3.647 12.957 0.169 1.00 1.00 C ATOM 325 C GLY A 98 4.944 13.440 -0.492 1.00 1.00 C ATOM 326 O GLY A 98 5.552 12.746 -1.314 1.00 1.00 O ATOM 0 H GLY A 98 3.433 11.287 -1.032 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.811 13.539 -0.220 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.700 13.152 1.240 1.00 1.00 H new ATOM 330 N GLY A 99 5.363 14.639 -0.095 1.00 1.00 N ATOM 331 CA GLY A 99 6.660 15.221 -0.414 1.00 1.00 C ATOM 332 C GLY A 99 6.848 15.758 -1.839 1.00 1.00 C ATOM 333 O GLY A 99 6.057 15.540 -2.761 1.00 1.00 O ATOM 0 H GLY A 99 4.785 15.253 0.479 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.846 16.038 0.284 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.425 14.466 -0.232 1.00 1.00 H new ATOM 337 N ASN A 100 7.967 16.465 -2.006 1.00 1.00 N ATOM 338 CA ASN A 100 8.552 16.925 -3.262 1.00 1.00 C ATOM 339 C ASN A 100 8.816 15.698 -4.169 1.00 1.00 C ATOM 340 O ASN A 100 9.745 14.925 -3.937 1.00 1.00 O ATOM 341 CB ASN A 100 9.820 17.722 -2.875 1.00 1.00 C ATOM 342 CG ASN A 100 10.866 17.947 -3.957 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.655 17.767 -5.149 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.039 18.370 -3.537 1.00 1.00 N ATOM 0 H ASN A 100 8.529 16.751 -1.204 1.00 1.00 H new ATOM 0 HA ASN A 100 7.901 17.579 -3.842 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.504 18.697 -2.505 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.301 17.206 -2.044 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.786 18.552 -4.208 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.202 18.516 -2.541 1.00 1.00 H new ATOM 351 N HIS A 101 7.946 15.492 -5.172 1.00 1.00 N ATOM 352 CA HIS A 101 8.041 14.409 -6.168 1.00 1.00 C ATOM 353 C HIS A 101 7.886 14.989 -7.583 1.00 1.00 C ATOM 354 O HIS A 101 6.942 15.738 -7.836 1.00 1.00 O ATOM 355 CB HIS A 101 7.019 13.309 -5.814 1.00 1.00 C ATOM 356 CG HIS A 101 7.226 12.018 -6.570 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.205 11.063 -6.322 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.479 11.577 -7.630 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.052 10.069 -7.221 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.011 10.360 -8.026 1.00 1.00 N ATOM 0 H HIS A 101 7.133 16.091 -5.317 1.00 1.00 H new ATOM 0 HA HIS A 101 9.023 13.936 -6.150 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.074 13.106 -4.745 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.015 13.681 -6.017 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.634 12.083 -8.074 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.665 9.182 -7.285 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.672 9.783 -8.796 1.00 1.00 H new ATOM 369 N LYS A 102 8.778 14.621 -8.513 1.00 1.00 N ATOM 370 CA LYS A 102 8.927 15.249 -9.848 1.00 1.00 C ATOM 371 C LYS A 102 7.635 15.416 -10.658 1.00 1.00 C ATOM 372 O LYS A 102 7.181 16.544 -10.821 1.00 1.00 O ATOM 373 CB LYS A 102 10.050 14.532 -10.615 1.00 1.00 C ATOM 374 CG LYS A 102 10.539 15.391 -11.785 1.00 1.00 C ATOM 375 CD LYS A 102 11.883 14.872 -12.320 1.00 1.00 C ATOM 376 CE LYS A 102 12.656 16.065 -12.882 1.00 1.00 C ATOM 377 NZ LYS A 102 14.070 15.706 -13.177 1.00 1.00 N ATOM 0 H LYS A 102 9.437 13.858 -8.360 1.00 1.00 H new ATOM 0 HA LYS A 102 9.209 16.288 -9.680 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.880 14.320 -9.941 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.689 13.573 -10.987 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.797 15.382 -12.583 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.647 16.426 -11.462 1.00 1.00 H new ATOM 0 HD2 LYS A 102 12.450 14.390 -11.524 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.722 14.122 -13.095 1.00 1.00 H new ATOM 0 HE2 LYS A 102 12.171 16.418 -13.792 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.629 16.887 -12.167 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.567 16.537 -13.557 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 14.538 15.392 -12.303 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.094 14.938 -13.878 1.00 1.00 H new ATOM 391 N THR A 103 6.983 14.331 -11.088 1.00 1.00 N ATOM 392 CA THR A 103 5.761 14.409 -11.929 1.00 1.00 C ATOM 393 C THR A 103 4.628 15.154 -11.221 1.00 1.00 C ATOM 394 O THR A 103 3.968 16.005 -11.814 1.00 1.00 O ATOM 395 CB THR A 103 5.282 13.013 -12.363 1.00 1.00 C ATOM 396 OG1 THR A 103 6.341 12.329 -12.998 1.00 1.00 O ATOM 397 CG2 THR A 103 4.109 13.125 -13.339 1.00 1.00 C ATOM 0 H THR A 103 7.275 13.378 -10.871 1.00 1.00 H new ATOM 0 HA THR A 103 6.035 14.973 -12.820 1.00 1.00 H new ATOM 0 HB THR A 103 4.958 12.467 -11.477 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.037 11.439 -13.273 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.785 12.127 -13.634 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.283 13.647 -12.856 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.423 13.681 -14.223 1.00 1.00 H new ATOM 405 N LEU A 104 4.456 14.894 -9.921 1.00 1.00 N ATOM 406 CA LEU A 104 3.450 15.549 -9.077 1.00 1.00 C ATOM 407 C LEU A 104 3.646 17.076 -9.048 1.00 1.00 C ATOM 408 O LEU A 104 2.670 17.820 -9.123 1.00 1.00 O ATOM 409 CB LEU A 104 3.515 14.905 -7.673 1.00 1.00 C ATOM 410 CG LEU A 104 2.459 15.381 -6.658 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.035 15.125 -7.148 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.645 14.634 -5.340 1.00 1.00 C ATOM 0 H LEU A 104 5.021 14.211 -9.417 1.00 1.00 H new ATOM 0 HA LEU A 104 2.452 15.399 -9.488 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.419 13.825 -7.786 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.503 15.095 -7.254 1.00 1.00 H new ATOM 0 HG LEU A 104 2.598 16.454 -6.529 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.324 15.477 -6.400 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.871 15.659 -8.084 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.893 14.057 -7.310 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.897 14.971 -4.622 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.529 13.563 -5.509 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.642 14.833 -4.946 1.00 1.00 H new ATOM 424 N LYS A 105 4.900 17.552 -9.018 1.00 1.00 N ATOM 425 CA LYS A 105 5.231 18.983 -9.089 1.00 1.00 C ATOM 426 C LYS A 105 4.915 19.587 -10.458 1.00 1.00 C ATOM 427 O LYS A 105 4.431 20.714 -10.513 1.00 1.00 O ATOM 428 CB LYS A 105 6.706 19.190 -8.684 1.00 1.00 C ATOM 429 CG LYS A 105 7.199 20.652 -8.741 1.00 1.00 C ATOM 430 CD LYS A 105 6.444 21.641 -7.833 1.00 1.00 C ATOM 431 CE LYS A 105 6.750 21.413 -6.343 1.00 1.00 C ATOM 432 NZ LYS A 105 5.998 22.366 -5.477 1.00 1.00 N ATOM 0 H LYS A 105 5.720 16.949 -8.943 1.00 1.00 H new ATOM 0 HA LYS A 105 4.598 19.520 -8.383 1.00 1.00 H new ATOM 0 HB2 LYS A 105 6.845 18.815 -7.670 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.335 18.585 -9.337 1.00 1.00 H new ATOM 0 HG2 LYS A 105 8.255 20.672 -8.472 1.00 1.00 H new ATOM 0 HG3 LYS A 105 7.126 21.002 -9.771 1.00 1.00 H new ATOM 0 HD2 LYS A 105 6.715 22.661 -8.106 1.00 1.00 H new ATOM 0 HD3 LYS A 105 5.372 21.540 -8.001 1.00 1.00 H new ATOM 0 HE2 LYS A 105 6.491 20.390 -6.070 1.00 1.00 H new ATOM 0 HE3 LYS A 105 7.820 21.528 -6.169 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.228 22.184 -4.479 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 6.264 23.341 -5.721 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 4.977 22.238 -5.626 1.00 1.00 H new ATOM 446 N GLU A 106 5.103 18.852 -11.556 1.00 1.00 N ATOM 447 CA GLU A 106 4.779 19.372 -12.888 1.00 1.00 C ATOM 448 C GLU A 106 3.282 19.571 -13.038 1.00 1.00 C ATOM 449 O GLU A 106 2.824 20.590 -13.536 1.00 1.00 O ATOM 450 CB GLU A 106 5.231 18.439 -14.015 1.00 1.00 C ATOM 451 CG GLU A 106 6.658 17.950 -13.847 1.00 1.00 C ATOM 452 CD GLU A 106 7.191 17.328 -15.151 1.00 1.00 C ATOM 453 OE1 GLU A 106 7.004 16.107 -15.376 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.810 18.059 -15.962 1.00 1.00 O ATOM 0 H GLU A 106 5.475 17.902 -11.551 1.00 1.00 H new ATOM 0 HA GLU A 106 5.313 20.318 -12.972 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.562 17.580 -14.058 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.142 18.960 -14.968 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.297 18.781 -13.550 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.700 17.213 -13.045 1.00 1.00 H new ATOM 461 N TRP A 107 2.507 18.611 -12.546 1.00 1.00 N ATOM 462 CA TRP A 107 1.042 18.706 -12.573 1.00 1.00 C ATOM 463 C TRP A 107 0.510 19.904 -11.768 1.00 1.00 C ATOM 464 O TRP A 107 -0.410 20.598 -12.214 1.00 1.00 O ATOM 465 CB TRP A 107 0.417 17.398 -12.087 1.00 1.00 C ATOM 466 CG TRP A 107 0.658 16.153 -12.885 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.482 15.997 -13.950 1.00 1.00 C ATOM 468 CD2 TRP A 107 0.062 14.845 -12.653 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.441 14.687 -14.379 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.627 13.923 -13.580 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.902 14.347 -11.755 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.321 12.559 -13.567 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.275 12.990 -11.784 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.648 12.093 -12.668 1.00 1.00 C ATOM 0 H TRP A 107 2.864 17.755 -12.122 1.00 1.00 H new ATOM 0 HA TRP A 107 0.749 18.876 -13.609 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.773 17.216 -11.073 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.661 17.548 -12.024 1.00 1.00 H new ATOM 0 HD1 TRP A 107 2.079 16.779 -14.395 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.951 14.331 -15.187 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.359 15.012 -11.038 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.822 11.877 -14.238 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.050 12.634 -11.121 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.913 11.046 -12.654 1.00 1.00 H new ATOM 485 N LYS A 108 1.123 20.209 -10.615 1.00 1.00 N ATOM 486 CA LYS A 108 0.810 21.425 -9.845 1.00 1.00 C ATOM 487 C LYS A 108 1.189 22.707 -10.598 1.00 1.00 C ATOM 488 O LYS A 108 0.479 23.702 -10.486 1.00 1.00 O ATOM 489 CB LYS A 108 1.527 21.424 -8.488 1.00 1.00 C ATOM 490 CG LYS A 108 0.956 20.373 -7.536 1.00 1.00 C ATOM 491 CD LYS A 108 1.573 20.560 -6.150 1.00 1.00 C ATOM 492 CE LYS A 108 1.153 19.403 -5.241 1.00 1.00 C ATOM 493 NZ LYS A 108 1.624 19.619 -3.852 1.00 1.00 N ATOM 0 H LYS A 108 1.845 19.626 -10.191 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.269 21.414 -9.694 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.590 21.235 -8.640 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.441 22.410 -8.032 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.128 20.467 -7.480 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.170 19.372 -7.910 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.660 20.599 -6.227 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.249 21.508 -5.722 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.067 19.305 -5.249 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.560 18.468 -5.625 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.326 18.820 -3.256 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.662 19.689 -3.844 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.215 20.500 -3.480 1.00 1.00 H new ATOM 507 N ALA A 109 2.270 22.683 -11.380 1.00 1.00 N ATOM 508 CA ALA A 109 2.681 23.817 -12.197 1.00 1.00 C ATOM 509 C ALA A 109 1.699 24.053 -13.357 1.00 1.00 C ATOM 510 O ALA A 109 1.245 25.174 -13.601 1.00 1.00 O ATOM 511 CB ALA A 109 4.077 23.533 -12.767 1.00 1.00 C ATOM 0 H ALA A 109 2.884 21.873 -11.462 1.00 1.00 H new ATOM 0 HA ALA A 109 2.693 24.711 -11.574 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.397 24.375 -13.381 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.783 23.392 -11.948 1.00 1.00 H new ATOM 0 HB3 ALA A 109 4.044 22.630 -13.377 1.00 1.00 H new ATOM 517 N LYS A 110 1.391 22.963 -14.070 1.00 1.00 N ATOM 518 CA LYS A 110 0.665 22.945 -15.327 1.00 1.00 C ATOM 519 C LYS A 110 -0.843 23.195 -15.199 1.00 1.00 C ATOM 520 O LYS A 110 -1.419 23.837 -16.079 1.00 1.00 O ATOM 521 CB LYS A 110 0.940 21.611 -16.039 1.00 1.00 C ATOM 522 CG LYS A 110 2.345 21.568 -16.672 1.00 1.00 C ATOM 523 CD LYS A 110 2.679 20.212 -17.316 1.00 1.00 C ATOM 524 CE LYS A 110 1.921 19.965 -18.633 1.00 1.00 C ATOM 525 NZ LYS A 110 2.502 20.724 -19.782 1.00 1.00 N ATOM 0 H LYS A 110 1.659 22.028 -13.763 1.00 1.00 H new ATOM 0 HA LYS A 110 1.034 23.785 -15.916 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.839 20.793 -15.326 1.00 1.00 H new ATOM 0 HB3 LYS A 110 0.189 21.453 -16.813 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.420 22.350 -17.428 1.00 1.00 H new ATOM 0 HG3 LYS A 110 3.088 21.792 -15.907 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.751 20.161 -17.506 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.442 19.414 -16.612 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.936 18.899 -18.862 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.877 20.249 -18.506 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.955 20.522 -20.643 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.465 21.743 -19.579 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.491 20.435 -19.924 1.00 1.00 H new ATOM 539 N TRP A 111 -1.466 22.732 -14.106 1.00 1.00 N ATOM 540 CA TRP A 111 -2.924 22.823 -13.883 1.00 1.00 C ATOM 541 C TRP A 111 -3.302 23.337 -12.482 1.00 1.00 C ATOM 542 O TRP A 111 -4.120 24.253 -12.382 1.00 1.00 O ATOM 543 CB TRP A 111 -3.583 21.465 -14.172 1.00 1.00 C ATOM 544 CG TRP A 111 -3.370 20.939 -15.563 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.053 21.318 -16.667 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.371 19.982 -16.031 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.542 20.668 -17.777 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.494 19.837 -17.444 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.356 19.241 -15.397 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.651 18.994 -18.187 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.470 18.438 -16.139 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.634 18.284 -17.526 1.00 1.00 C ATOM 0 H TRP A 111 -0.969 22.277 -13.340 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.305 23.569 -14.580 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.200 20.733 -13.461 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.655 21.553 -13.993 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -4.873 22.021 -16.680 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -3.897 20.789 -18.725 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.255 19.290 -14.323 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -1.783 18.893 -19.254 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.344 17.935 -15.638 1.00 1.00 H new ATOM 0 HH2 TRP A 111 0.017 17.624 -18.080 1.00 1.00 H new ATOM 563 N GLY A 112 -2.693 22.808 -11.410 1.00 1.00 N ATOM 564 CA GLY A 112 -2.806 23.357 -10.044 1.00 1.00 C ATOM 565 C GLY A 112 -2.947 22.310 -8.932 1.00 1.00 C ATOM 566 O GLY A 112 -3.478 21.228 -9.176 1.00 1.00 O ATOM 0 H GLY A 112 -2.102 21.979 -11.464 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.925 23.965 -9.839 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.668 24.023 -10.007 1.00 1.00 H new ATOM 570 N PRO A 113 -2.544 22.612 -7.682 1.00 1.00 N ATOM 571 CA PRO A 113 -2.672 21.683 -6.552 1.00 1.00 C ATOM 572 C PRO A 113 -4.120 21.296 -6.228 1.00 1.00 C ATOM 573 O PRO A 113 -4.378 20.145 -5.894 1.00 1.00 O ATOM 574 CB PRO A 113 -1.978 22.359 -5.366 1.00 1.00 C ATOM 575 CG PRO A 113 -1.952 23.840 -5.733 1.00 1.00 C ATOM 576 CD PRO A 113 -1.902 23.850 -7.256 1.00 1.00 C ATOM 0 HA PRO A 113 -2.204 20.731 -6.803 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.523 22.190 -4.438 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.971 21.968 -5.220 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.836 24.358 -5.361 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.085 24.341 -5.303 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.422 24.719 -7.659 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.873 23.900 -7.613 1.00 1.00 H new ATOM 584 N GLU A 114 -5.084 22.205 -6.409 1.00 1.00 N ATOM 585 CA GLU A 114 -6.509 21.926 -6.172 1.00 1.00 C ATOM 586 C GLU A 114 -7.015 20.811 -7.085 1.00 1.00 C ATOM 587 O GLU A 114 -7.672 19.862 -6.655 1.00 1.00 O ATOM 588 CB GLU A 114 -7.345 23.177 -6.452 1.00 1.00 C ATOM 589 CG GLU A 114 -6.781 24.455 -5.833 1.00 1.00 C ATOM 590 CD GLU A 114 -7.782 25.621 -5.949 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.775 26.333 -6.982 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.583 25.837 -5.005 1.00 1.00 O ATOM 0 H GLU A 114 -4.900 23.157 -6.725 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.610 21.620 -5.131 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.426 23.313 -7.530 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.355 23.018 -6.074 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.543 24.280 -4.784 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.849 24.722 -6.331 1.00 1.00 H new ATOM 599 N ALA A 115 -6.643 20.937 -8.361 1.00 1.00 N ATOM 600 CA ALA A 115 -6.926 19.965 -9.406 1.00 1.00 C ATOM 601 C ALA A 115 -6.303 18.613 -9.041 1.00 1.00 C ATOM 602 O ALA A 115 -6.982 17.595 -8.927 1.00 1.00 O ATOM 603 CB ALA A 115 -6.350 20.489 -10.725 1.00 1.00 C ATOM 0 H ALA A 115 -6.121 21.745 -8.700 1.00 1.00 H new ATOM 0 HA ALA A 115 -8.002 19.824 -9.511 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.553 19.772 -11.521 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.813 21.445 -10.970 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.273 20.623 -10.624 1.00 1.00 H new ATOM 609 N VAL A 116 -4.997 18.656 -8.783 1.00 1.00 N ATOM 610 CA VAL A 116 -4.152 17.505 -8.520 1.00 1.00 C ATOM 611 C VAL A 116 -4.645 16.693 -7.322 1.00 1.00 C ATOM 612 O VAL A 116 -4.797 15.478 -7.425 1.00 1.00 O ATOM 613 CB VAL A 116 -2.706 17.998 -8.357 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.739 16.991 -7.739 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.175 18.395 -9.739 1.00 1.00 C ATOM 0 H VAL A 116 -4.482 19.536 -8.751 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.196 16.813 -9.361 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.751 18.834 -7.659 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.747 17.436 -7.668 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.086 16.717 -6.743 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.693 16.100 -8.365 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.148 18.749 -9.646 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.203 17.530 -10.402 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.796 19.189 -10.153 1.00 1.00 H new ATOM 625 N GLU A 117 -4.962 17.348 -6.205 1.00 1.00 N ATOM 626 CA GLU A 117 -5.520 16.682 -5.024 1.00 1.00 C ATOM 627 C GLU A 117 -6.935 16.137 -5.285 1.00 1.00 C ATOM 628 O GLU A 117 -7.276 15.062 -4.789 1.00 1.00 O ATOM 629 CB GLU A 117 -5.571 17.654 -3.833 1.00 1.00 C ATOM 630 CG GLU A 117 -4.192 18.026 -3.269 1.00 1.00 C ATOM 631 CD GLU A 117 -4.359 18.953 -2.048 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.765 18.471 -0.959 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.120 20.180 -2.164 1.00 1.00 O ATOM 0 H GLU A 117 -4.840 18.354 -6.092 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.864 15.843 -4.794 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.083 18.565 -4.143 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.168 17.207 -3.038 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.652 17.124 -2.981 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -3.597 18.523 -4.036 1.00 1.00 H new ATOM 640 N SER A 118 -7.754 16.840 -6.079 1.00 1.00 N ATOM 641 CA SER A 118 -9.111 16.393 -6.430 1.00 1.00 C ATOM 642 C SER A 118 -9.099 15.109 -7.276 1.00 1.00 C ATOM 643 O SER A 118 -9.962 14.238 -7.113 1.00 1.00 O ATOM 644 CB SER A 118 -9.873 17.509 -7.156 1.00 1.00 C ATOM 645 OG SER A 118 -11.234 17.153 -7.345 1.00 1.00 O ATOM 0 H SER A 118 -7.496 17.734 -6.496 1.00 1.00 H new ATOM 0 HA SER A 118 -9.626 16.160 -5.498 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.811 18.432 -6.579 1.00 1.00 H new ATOM 0 HB3 SER A 118 -9.407 17.705 -8.122 1.00 1.00 H new ATOM 0 HG SER A 118 -11.701 17.880 -7.808 1.00 1.00 H new ATOM 651 N TRP A 119 -8.084 14.941 -8.132 1.00 1.00 N ATOM 652 CA TRP A 119 -7.872 13.726 -8.922 1.00 1.00 C ATOM 653 C TRP A 119 -7.399 12.511 -8.095 1.00 1.00 C ATOM 654 O TRP A 119 -7.343 11.401 -8.635 1.00 1.00 O ATOM 655 CB TRP A 119 -6.833 13.985 -10.021 1.00 1.00 C ATOM 656 CG TRP A 119 -6.995 15.152 -10.954 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.150 15.780 -11.275 1.00 1.00 C ATOM 658 CD2 TRP A 119 -5.948 15.839 -11.712 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.888 16.826 -12.143 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.545 16.914 -12.439 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.553 15.664 -11.864 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.795 17.777 -13.254 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.792 16.521 -12.687 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.410 17.577 -13.376 1.00 1.00 C ATOM 0 H TRP A 119 -7.377 15.657 -8.297 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.848 13.480 -9.340 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.865 14.094 -9.532 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.780 13.086 -10.634 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.129 15.506 -10.909 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.600 17.453 -12.517 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.060 14.858 -11.340 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.278 18.586 -13.782 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.728 16.364 -12.788 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.821 18.234 -13.999 1.00 1.00 H new ATOM 675 N ALA A 120 -6.993 12.689 -6.829 1.00 1.00 N ATOM 676 CA ALA A 120 -6.362 11.639 -6.048 1.00 1.00 C ATOM 677 C ALA A 120 -7.300 10.499 -5.614 1.00 1.00 C ATOM 678 O ALA A 120 -8.533 10.566 -5.651 1.00 1.00 O ATOM 679 CB ALA A 120 -5.627 12.228 -4.835 1.00 1.00 C ATOM 0 H ALA A 120 -7.098 13.570 -6.326 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.645 11.176 -6.726 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.162 11.423 -4.265 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.858 12.921 -5.177 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.338 12.758 -4.201 1.00 1.00 H new ATOM 685 N THR A 121 -6.622 9.472 -5.126 1.00 1.00 N ATOM 686 CA THR A 121 -7.089 8.151 -4.684 1.00 1.00 C ATOM 687 C THR A 121 -6.243 7.729 -3.493 1.00 1.00 C ATOM 688 O THR A 121 -5.045 7.976 -3.493 1.00 1.00 O ATOM 689 CB THR A 121 -6.878 7.149 -5.825 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.590 7.541 -6.983 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.376 5.764 -5.425 1.00 1.00 C ATOM 0 H THR A 121 -5.611 9.546 -5.014 1.00 1.00 H new ATOM 0 HA THR A 121 -8.144 8.184 -4.411 1.00 1.00 H new ATOM 0 HB THR A 121 -5.808 7.124 -6.033 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.438 6.887 -7.697 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.217 5.068 -6.249 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.828 5.420 -4.548 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.440 5.813 -5.192 1.00 1.00 H new ATOM 699 N LEU A 122 -6.825 7.054 -2.505 1.00 1.00 N ATOM 700 CA LEU A 122 -6.140 6.661 -1.267 1.00 1.00 C ATOM 701 C LEU A 122 -5.906 5.148 -1.268 1.00 1.00 C ATOM 702 O LEU A 122 -6.839 4.359 -1.432 1.00 1.00 O ATOM 703 CB LEU A 122 -6.965 7.165 -0.067 1.00 1.00 C ATOM 704 CG LEU A 122 -6.146 7.389 1.221 1.00 1.00 C ATOM 705 CD1 LEU A 122 -7.049 7.998 2.294 1.00 1.00 C ATOM 706 CD2 LEU A 122 -5.529 6.115 1.793 1.00 1.00 C ATOM 0 H LEU A 122 -7.801 6.758 -2.538 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.153 7.118 -1.191 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.449 8.102 -0.343 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -7.757 6.446 0.141 1.00 1.00 H new ATOM 0 HG LEU A 122 -5.327 8.053 0.945 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -6.474 8.158 3.206 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -7.442 8.952 1.941 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -7.876 7.319 2.501 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -4.970 6.356 2.697 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -6.320 5.404 2.034 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -4.857 5.674 1.057 1.00 1.00 H new ATOM 718 N LEU A 123 -4.641 4.759 -1.106 1.00 1.00 N ATOM 719 CA LEU A 123 -4.123 3.398 -1.216 1.00 1.00 C ATOM 720 C LEU A 123 -3.437 2.967 0.091 1.00 1.00 C ATOM 721 O LEU A 123 -2.569 3.657 0.626 1.00 1.00 O ATOM 722 CB LEU A 123 -3.156 3.344 -2.412 1.00 1.00 C ATOM 723 CG LEU A 123 -3.781 3.710 -3.765 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.698 3.586 -4.832 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.946 2.800 -4.162 1.00 1.00 C ATOM 0 H LEU A 123 -3.906 5.429 -0.880 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.941 2.697 -1.384 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.323 4.020 -2.218 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.741 2.338 -2.480 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.175 4.723 -3.679 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.116 3.841 -5.806 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.879 4.266 -4.599 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.325 2.562 -4.854 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.341 3.115 -5.128 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.596 1.770 -4.231 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.732 2.866 -3.410 1.00 1.00 H new