USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 313 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 THR OG1 : rot 180:sc= 0.319 USER MOD Set 1.2: A 11 GLN : amide:sc= -0.525 K(o=-0.21,f=-8!) USER MOD Single : A 4 TYR OH : rot -29:sc= -0.0919 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -80:sc= 1 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 71:sc= 0.107 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.942 K(o=-0.94,f=-3.8!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 -1.305 9.028 3.970 1.00 0.00 N ATOM 25 CA ASP A 3 -0.203 8.653 4.848 1.00 0.00 C ATOM 26 C ASP A 3 0.649 7.556 4.217 1.00 0.00 C ATOM 27 O ASP A 3 1.851 7.469 4.469 1.00 0.00 O ATOM 28 CB ASP A 3 -0.739 8.183 6.201 1.00 0.00 C ATOM 29 CG ASP A 3 0.148 8.607 7.355 1.00 0.00 C ATOM 30 OD1 ASP A 3 1.336 8.225 7.362 1.00 0.00 O ATOM 31 OD2 ASP A 3 -0.347 9.322 8.252 1.00 0.00 O ATOM 0 HA ASP A 3 0.423 9.532 4.998 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.741 8.584 6.351 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.828 7.097 6.195 1.00 0.00 H new ATOM 36 N TYR A 4 0.019 6.722 3.394 1.00 0.00 N ATOM 37 CA TYR A 4 0.720 5.630 2.727 1.00 0.00 C ATOM 38 C TYR A 4 1.879 6.160 1.886 1.00 0.00 C ATOM 39 O TYR A 4 2.992 5.639 1.948 1.00 0.00 O ATOM 40 CB TYR A 4 -0.246 4.841 1.842 1.00 0.00 C ATOM 41 CG TYR A 4 -1.414 4.247 2.596 1.00 0.00 C ATOM 42 CD1 TYR A 4 -2.700 4.745 2.426 1.00 0.00 C ATOM 43 CD2 TYR A 4 -1.231 3.189 3.476 1.00 0.00 C ATOM 44 CE1 TYR A 4 -3.770 4.204 3.112 1.00 0.00 C ATOM 45 CE2 TYR A 4 -2.297 2.643 4.167 1.00 0.00 C ATOM 46 CZ TYR A 4 -3.564 3.154 3.981 1.00 0.00 C ATOM 47 OH TYR A 4 -4.628 2.613 4.666 1.00 0.00 O ATOM 0 H TYR A 4 -0.975 6.782 3.173 1.00 0.00 H new ATOM 0 HA TYR A 4 1.123 4.969 3.494 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.626 5.497 1.059 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.301 4.039 1.347 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -2.866 5.568 1.747 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.240 2.786 3.623 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.764 4.602 2.968 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.138 1.821 4.849 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.310 3.302 4.808 1.00 0.00 H new ATOM 57 N SER A 5 1.606 7.196 1.101 1.00 0.00 N ATOM 58 CA SER A 5 2.624 7.797 0.246 1.00 0.00 C ATOM 59 C SER A 5 3.785 8.342 1.074 1.00 0.00 C ATOM 60 O SER A 5 4.909 8.451 0.585 1.00 0.00 O ATOM 61 CB SER A 5 2.013 8.920 -0.595 1.00 0.00 C ATOM 62 OG SER A 5 1.436 9.919 0.227 1.00 0.00 O ATOM 0 H SER A 5 0.689 7.637 1.039 1.00 0.00 H new ATOM 0 HA SER A 5 3.009 7.021 -0.416 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.782 9.365 -1.227 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.253 8.508 -1.259 1.00 0.00 H new ATOM 0 HG SER A 5 1.055 10.625 -0.335 1.00 0.00 H new ATOM 68 N SER A 6 3.505 8.683 2.327 1.00 0.00 N ATOM 69 CA SER A 6 4.529 9.218 3.218 1.00 0.00 C ATOM 70 C SER A 6 5.427 8.108 3.759 1.00 0.00 C ATOM 71 O SER A 6 6.549 8.365 4.195 1.00 0.00 O ATOM 72 CB SER A 6 3.880 9.975 4.378 1.00 0.00 C ATOM 73 OG SER A 6 3.485 9.089 5.410 1.00 0.00 O ATOM 0 H SER A 6 2.580 8.599 2.748 1.00 0.00 H new ATOM 0 HA SER A 6 5.147 9.906 2.641 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.581 10.709 4.774 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.012 10.526 4.016 1.00 0.00 H new ATOM 0 HG SER A 6 2.636 8.664 5.169 1.00 0.00 H new ATOM 79 N LEU A 7 4.930 6.874 3.728 1.00 0.00 N ATOM 80 CA LEU A 7 5.698 5.733 4.218 1.00 0.00 C ATOM 81 C LEU A 7 6.729 5.288 3.186 1.00 0.00 C ATOM 82 O LEU A 7 6.598 5.575 1.997 1.00 0.00 O ATOM 83 CB LEU A 7 4.770 4.564 4.558 1.00 0.00 C ATOM 84 CG LEU A 7 3.396 4.956 5.104 1.00 0.00 C ATOM 85 CD1 LEU A 7 2.606 3.717 5.498 1.00 0.00 C ATOM 86 CD2 LEU A 7 3.543 5.896 6.291 1.00 0.00 C ATOM 0 H LEU A 7 4.004 6.639 3.371 1.00 0.00 H new ATOM 0 HA LEU A 7 6.220 6.046 5.122 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.628 3.962 3.660 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.267 3.929 5.292 1.00 0.00 H new ATOM 0 HG LEU A 7 2.849 5.477 4.319 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.631 4.015 5.884 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.471 3.079 4.625 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.149 3.169 6.268 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.556 6.165 6.667 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.109 5.400 7.080 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.070 6.798 5.978 1.00 0.00 H new ATOM 98 N THR A 8 7.751 4.581 3.653 1.00 0.00 N ATOM 99 CA THR A 8 8.804 4.087 2.775 1.00 0.00 C ATOM 100 C THR A 8 8.341 2.838 2.035 1.00 0.00 C ATOM 101 O THR A 8 7.288 2.282 2.341 1.00 0.00 O ATOM 102 CB THR A 8 10.063 3.765 3.582 1.00 0.00 C ATOM 103 OG1 THR A 8 9.902 2.547 4.291 1.00 0.00 O ATOM 104 CG2 THR A 8 10.425 4.840 4.585 1.00 0.00 C ATOM 0 H THR A 8 7.873 4.337 4.636 1.00 0.00 H new ATOM 0 HA THR A 8 9.033 4.866 2.048 1.00 0.00 H new ATOM 0 HB THR A 8 10.867 3.694 2.850 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.717 2.355 4.801 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.327 4.547 5.122 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.603 5.780 4.063 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.606 4.968 5.293 1.00 0.00 H new ATOM 112 N VAL A 9 9.137 2.395 1.068 1.00 0.00 N ATOM 113 CA VAL A 9 8.802 1.204 0.302 1.00 0.00 C ATOM 114 C VAL A 9 8.706 -0.007 1.224 1.00 0.00 C ATOM 115 O VAL A 9 7.797 -0.827 1.097 1.00 0.00 O ATOM 116 CB VAL A 9 9.842 0.926 -0.800 1.00 0.00 C ATOM 117 CG1 VAL A 9 9.422 -0.264 -1.650 1.00 0.00 C ATOM 118 CG2 VAL A 9 10.043 2.162 -1.664 1.00 0.00 C ATOM 0 H VAL A 9 10.014 2.841 0.798 1.00 0.00 H new ATOM 0 HA VAL A 9 7.838 1.383 -0.174 1.00 0.00 H new ATOM 0 HB VAL A 9 10.791 0.682 -0.323 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.171 -0.442 -2.422 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.333 -1.148 -1.019 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.460 -0.055 -2.119 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.781 1.949 -2.438 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.097 2.438 -2.130 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.395 2.986 -1.044 1.00 0.00 H new ATOM 128 N VAL A 10 9.644 -0.102 2.160 1.00 0.00 N ATOM 129 CA VAL A 10 9.659 -1.201 3.114 1.00 0.00 C ATOM 130 C VAL A 10 8.433 -1.135 4.016 1.00 0.00 C ATOM 131 O VAL A 10 7.809 -2.154 4.311 1.00 0.00 O ATOM 132 CB VAL A 10 10.930 -1.179 3.984 1.00 0.00 C ATOM 133 CG1 VAL A 10 10.994 -2.413 4.872 1.00 0.00 C ATOM 134 CG2 VAL A 10 12.174 -1.077 3.114 1.00 0.00 C ATOM 0 H VAL A 10 10.403 0.569 2.277 1.00 0.00 H new ATOM 0 HA VAL A 10 9.647 -2.129 2.542 1.00 0.00 H new ATOM 0 HB VAL A 10 10.890 -0.299 4.626 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.899 -2.378 5.478 1.00 0.00 H new ATOM 0 HG12 VAL A 10 10.121 -2.438 5.524 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.008 -3.308 4.250 1.00 0.00 H new ATOM 0 HG21 VAL A 10 13.061 -1.063 3.748 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.221 -1.935 2.444 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.133 -0.160 2.527 1.00 0.00 H new ATOM 144 N GLN A 11 8.087 0.078 4.441 1.00 0.00 N ATOM 145 CA GLN A 11 6.927 0.281 5.298 1.00 0.00 C ATOM 146 C GLN A 11 5.649 -0.084 4.553 1.00 0.00 C ATOM 147 O GLN A 11 4.789 -0.790 5.079 1.00 0.00 O ATOM 148 CB GLN A 11 6.860 1.734 5.772 1.00 0.00 C ATOM 149 CG GLN A 11 7.614 1.986 7.068 1.00 0.00 C ATOM 150 CD GLN A 11 7.754 3.463 7.383 1.00 0.00 C ATOM 151 OE1 GLN A 11 7.918 4.289 6.484 1.00 0.00 O ATOM 152 NE2 GLN A 11 7.692 3.802 8.665 1.00 0.00 N ATOM 0 H GLN A 11 8.593 0.932 4.205 1.00 0.00 H new ATOM 0 HA GLN A 11 7.025 -0.367 6.169 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.265 2.381 4.994 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.816 2.015 5.908 1.00 0.00 H new ATOM 0 HG2 GLN A 11 7.095 1.491 7.888 1.00 0.00 H new ATOM 0 HG3 GLN A 11 8.605 1.537 7.001 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.555 3.084 9.376 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.781 4.781 8.939 1.00 0.00 H new ATOM 161 N LEU A 12 5.539 0.396 3.319 1.00 0.00 N ATOM 162 CA LEU A 12 4.374 0.116 2.492 1.00 0.00 C ATOM 163 C LEU A 12 4.257 -1.380 2.223 1.00 0.00 C ATOM 164 O LEU A 12 3.163 -1.943 2.253 1.00 0.00 O ATOM 165 CB LEU A 12 4.469 0.879 1.170 1.00 0.00 C ATOM 166 CG LEU A 12 3.886 2.292 1.196 1.00 0.00 C ATOM 167 CD1 LEU A 12 4.350 3.082 -0.018 1.00 0.00 C ATOM 168 CD2 LEU A 12 2.367 2.239 1.251 1.00 0.00 C ATOM 0 H LEU A 12 6.244 0.981 2.870 1.00 0.00 H new ATOM 0 HA LEU A 12 3.484 0.445 3.028 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.517 0.940 0.878 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.956 0.305 0.399 1.00 0.00 H new ATOM 0 HG LEU A 12 4.245 2.798 2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.925 4.085 0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.438 3.148 -0.015 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.020 2.580 -0.927 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.968 3.253 1.269 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.989 1.716 0.373 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.054 1.710 2.151 1.00 0.00 H new ATOM 180 N LYS A 13 5.394 -2.018 1.967 1.00 0.00 N ATOM 181 CA LYS A 13 5.423 -3.451 1.697 1.00 0.00 C ATOM 182 C LYS A 13 4.963 -4.238 2.920 1.00 0.00 C ATOM 183 O LYS A 13 4.295 -5.264 2.795 1.00 0.00 O ATOM 184 CB LYS A 13 6.832 -3.888 1.291 1.00 0.00 C ATOM 185 CG LYS A 13 7.043 -3.939 -0.214 1.00 0.00 C ATOM 186 CD LYS A 13 7.803 -5.187 -0.629 1.00 0.00 C ATOM 187 CE LYS A 13 8.755 -4.903 -1.781 1.00 0.00 C ATOM 188 NZ LYS A 13 9.953 -5.786 -1.742 1.00 0.00 N ATOM 0 H LYS A 13 6.308 -1.565 1.941 1.00 0.00 H new ATOM 0 HA LYS A 13 4.739 -3.657 0.874 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.557 -3.201 1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.033 -4.873 1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.077 -3.916 -0.719 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.592 -3.054 -0.535 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.365 -5.572 0.222 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.097 -5.964 -0.922 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.232 -5.043 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.071 -3.861 -1.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.576 -5.561 -2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.467 -5.635 -0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.654 -6.780 -1.805 1.00 0.00 H new ATOM 202 N ASP A 14 5.324 -3.747 4.102 1.00 0.00 N ATOM 203 CA ASP A 14 4.945 -4.404 5.347 1.00 0.00 C ATOM 204 C ASP A 14 3.435 -4.344 5.545 1.00 0.00 C ATOM 205 O ASP A 14 2.797 -5.347 5.866 1.00 0.00 O ATOM 206 CB ASP A 14 5.654 -3.748 6.533 1.00 0.00 C ATOM 207 CG ASP A 14 7.068 -4.264 6.718 1.00 0.00 C ATOM 208 OD1 ASP A 14 8.014 -3.453 6.621 1.00 0.00 O ATOM 209 OD2 ASP A 14 7.229 -5.479 6.962 1.00 0.00 O ATOM 0 H ASP A 14 5.877 -2.899 4.223 1.00 0.00 H new ATOM 0 HA ASP A 14 5.249 -5.449 5.289 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.680 -2.668 6.385 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.081 -3.931 7.442 1.00 0.00 H new ATOM 214 N LEU A 15 2.867 -3.158 5.346 1.00 0.00 N ATOM 215 CA LEU A 15 1.430 -2.967 5.496 1.00 0.00 C ATOM 216 C LEU A 15 0.667 -3.838 4.506 1.00 0.00 C ATOM 217 O LEU A 15 -0.375 -4.405 4.835 1.00 0.00 O ATOM 218 CB LEU A 15 1.068 -1.495 5.291 1.00 0.00 C ATOM 219 CG LEU A 15 1.089 -0.640 6.559 1.00 0.00 C ATOM 220 CD1 LEU A 15 0.823 0.819 6.224 1.00 0.00 C ATOM 221 CD2 LEU A 15 0.070 -1.153 7.564 1.00 0.00 C ATOM 0 H LEU A 15 3.380 -2.317 5.081 1.00 0.00 H new ATOM 0 HA LEU A 15 1.147 -3.263 6.506 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.761 -1.063 4.569 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.073 -1.439 4.850 1.00 0.00 H new ATOM 0 HG LEU A 15 2.080 -0.713 7.007 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.842 1.412 7.139 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.591 1.181 5.541 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.155 0.911 5.752 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.099 -0.533 8.460 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.927 -1.111 7.125 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.307 -2.184 7.828 1.00 0.00 H new ATOM 233 N LEU A 16 1.198 -3.945 3.294 1.00 0.00 N ATOM 234 CA LEU A 16 0.574 -4.753 2.256 1.00 0.00 C ATOM 235 C LEU A 16 0.578 -6.224 2.652 1.00 0.00 C ATOM 236 O LEU A 16 -0.423 -6.924 2.498 1.00 0.00 O ATOM 237 CB LEU A 16 1.302 -4.564 0.924 1.00 0.00 C ATOM 238 CG LEU A 16 0.831 -3.364 0.092 1.00 0.00 C ATOM 239 CD1 LEU A 16 1.999 -2.446 -0.236 1.00 0.00 C ATOM 240 CD2 LEU A 16 0.139 -3.832 -1.182 1.00 0.00 C ATOM 0 H LEU A 16 2.060 -3.482 3.007 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.459 -4.426 2.140 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.368 -4.453 1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.181 -5.469 0.329 1.00 0.00 H new ATOM 0 HG LEU A 16 0.110 -2.800 0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.643 -1.602 -0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.445 -2.080 0.689 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.747 -2.998 -0.806 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.187 -2.966 -1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.835 -4.423 -1.778 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.726 -4.443 -0.923 1.00 0.00 H new ATOM 252 N THR A 17 1.709 -6.687 3.176 1.00 0.00 N ATOM 253 CA THR A 17 1.832 -8.075 3.604 1.00 0.00 C ATOM 254 C THR A 17 0.786 -8.389 4.666 1.00 0.00 C ATOM 255 O THR A 17 0.139 -9.435 4.628 1.00 0.00 O ATOM 256 CB THR A 17 3.236 -8.346 4.148 1.00 0.00 C ATOM 257 OG1 THR A 17 3.871 -7.137 4.524 1.00 0.00 O ATOM 258 CG2 THR A 17 4.138 -9.046 3.154 1.00 0.00 C ATOM 0 H THR A 17 2.549 -6.124 3.314 1.00 0.00 H new ATOM 0 HA THR A 17 1.665 -8.721 2.742 1.00 0.00 H new ATOM 0 HB THR A 17 3.090 -9.000 5.008 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.448 -6.784 5.335 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.118 -9.208 3.603 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.701 -10.006 2.880 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.245 -8.428 2.262 1.00 0.00 H new ATOM 266 N LYS A 18 0.620 -7.465 5.604 1.00 0.00 N ATOM 267 CA LYS A 18 -0.358 -7.627 6.671 1.00 0.00 C ATOM 268 C LYS A 18 -1.777 -7.558 6.112 1.00 0.00 C ATOM 269 O LYS A 18 -2.698 -8.170 6.653 1.00 0.00 O ATOM 270 CB LYS A 18 -0.162 -6.550 7.741 1.00 0.00 C ATOM 271 CG LYS A 18 0.685 -7.009 8.917 1.00 0.00 C ATOM 272 CD LYS A 18 0.607 -6.027 10.075 1.00 0.00 C ATOM 273 CE LYS A 18 1.608 -4.896 9.915 1.00 0.00 C ATOM 274 NZ LYS A 18 1.103 -3.620 10.492 1.00 0.00 N ATOM 0 H LYS A 18 1.151 -6.595 5.647 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.210 -8.606 7.126 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.306 -5.678 7.285 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.138 -6.233 8.109 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.348 -7.991 9.248 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.722 -7.118 8.600 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.401 -5.616 10.138 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.796 -6.552 11.012 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.544 -5.169 10.402 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.828 -4.754 8.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.816 -2.874 10.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.223 -3.346 10.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.917 -3.748 11.507 1.00 0.00 H new ATOM 288 N ARG A 19 -1.944 -6.808 5.026 1.00 0.00 N ATOM 289 CA ARG A 19 -3.250 -6.655 4.393 1.00 0.00 C ATOM 290 C ARG A 19 -3.475 -7.711 3.309 1.00 0.00 C ATOM 291 O ARG A 19 -4.557 -7.789 2.726 1.00 0.00 O ATOM 292 CB ARG A 19 -3.379 -5.252 3.792 1.00 0.00 C ATOM 293 CG ARG A 19 -4.275 -4.326 4.597 1.00 0.00 C ATOM 294 CD ARG A 19 -4.501 -3.005 3.879 1.00 0.00 C ATOM 295 NE ARG A 19 -4.450 -1.867 4.793 1.00 0.00 N ATOM 296 CZ ARG A 19 -5.456 -1.510 5.589 1.00 0.00 C ATOM 297 NH1 ARG A 19 -6.591 -2.199 5.586 1.00 0.00 N ATOM 298 NH2 ARG A 19 -5.328 -0.461 6.389 1.00 0.00 N ATOM 0 H ARG A 19 -1.191 -6.297 4.566 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.012 -6.794 5.159 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.387 -4.807 3.714 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.772 -5.334 2.779 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.234 -4.812 4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.824 -4.139 5.572 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.745 -2.881 3.103 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.470 -3.025 3.380 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.594 -1.313 4.823 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.696 -3.007 4.972 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.358 -1.921 6.198 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.459 0.073 6.395 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.099 -0.188 6.999 1.00 0.00 H new ATOM 312 N ASN A 20 -2.453 -8.520 3.040 1.00 0.00 N ATOM 313 CA ASN A 20 -2.550 -9.567 2.027 1.00 0.00 C ATOM 314 C ASN A 20 -2.763 -8.966 0.641 1.00 0.00 C ATOM 315 O ASN A 20 -3.592 -9.444 -0.135 1.00 0.00 O ATOM 316 CB ASN A 20 -3.689 -10.532 2.364 1.00 0.00 C ATOM 317 CG ASN A 20 -3.224 -11.703 3.208 1.00 0.00 C ATOM 318 OD1 ASN A 20 -2.668 -12.671 2.692 1.00 0.00 O ATOM 319 ND2 ASN A 20 -3.452 -11.618 4.513 1.00 0.00 N ATOM 0 H ASN A 20 -1.549 -8.470 3.509 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.610 -10.119 2.021 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -4.473 -9.993 2.896 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -4.130 -10.906 1.440 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.162 -12.375 5.132 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.917 -10.795 4.897 1.00 0.00 H new ATOM 326 N LEU A 21 -2.009 -7.915 0.334 1.00 0.00 N ATOM 327 CA LEU A 21 -2.114 -7.251 -0.959 1.00 0.00 C ATOM 328 C LEU A 21 -0.866 -7.498 -1.803 1.00 0.00 C ATOM 329 O LEU A 21 0.151 -7.973 -1.299 1.00 0.00 O ATOM 330 CB LEU A 21 -2.323 -5.747 -0.767 1.00 0.00 C ATOM 331 CG LEU A 21 -3.667 -5.354 -0.149 1.00 0.00 C ATOM 332 CD1 LEU A 21 -3.665 -3.884 0.242 1.00 0.00 C ATOM 333 CD2 LEU A 21 -4.803 -5.650 -1.116 1.00 0.00 C ATOM 0 H LEU A 21 -1.319 -7.505 0.964 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.973 -7.668 -1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.523 -5.362 -0.134 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.228 -5.256 -1.735 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.820 -5.947 0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.628 -3.623 0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.874 -3.702 0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.491 -3.272 -0.643 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.752 -5.365 -0.661 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.656 -5.082 -2.035 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.817 -6.715 -1.346 1.00 0.00 H new ATOM 345 N SER A 22 -0.953 -7.174 -3.089 1.00 0.00 N ATOM 346 CA SER A 22 0.169 -7.361 -4.003 1.00 0.00 C ATOM 347 C SER A 22 1.201 -6.249 -3.835 1.00 0.00 C ATOM 348 O SER A 22 0.877 -5.067 -3.949 1.00 0.00 O ATOM 349 CB SER A 22 -0.329 -7.403 -5.450 1.00 0.00 C ATOM 350 OG SER A 22 -0.091 -8.672 -6.034 1.00 0.00 O ATOM 0 H SER A 22 -1.789 -6.781 -3.522 1.00 0.00 H new ATOM 0 HA SER A 22 0.648 -8.311 -3.764 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.396 -7.181 -5.477 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.173 -6.631 -6.033 1.00 0.00 H new ATOM 0 HG SER A 22 -0.419 -8.674 -6.957 1.00 0.00 H new ATOM 356 N VAL A 23 2.442 -6.638 -3.563 1.00 0.00 N ATOM 357 CA VAL A 23 3.522 -5.675 -3.379 1.00 0.00 C ATOM 358 C VAL A 23 4.463 -5.655 -4.582 1.00 0.00 C ATOM 359 O VAL A 23 5.599 -5.190 -4.481 1.00 0.00 O ATOM 360 CB VAL A 23 4.338 -5.985 -2.110 1.00 0.00 C ATOM 361 CG1 VAL A 23 3.480 -5.812 -0.867 1.00 0.00 C ATOM 362 CG2 VAL A 23 4.916 -7.390 -2.178 1.00 0.00 C ATOM 0 H VAL A 23 2.725 -7.613 -3.465 1.00 0.00 H new ATOM 0 HA VAL A 23 3.054 -4.696 -3.275 1.00 0.00 H new ATOM 0 HB VAL A 23 5.166 -5.279 -2.051 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.074 -6.035 0.019 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.120 -4.784 -0.813 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.629 -6.492 -0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 23 5.489 -7.592 -1.273 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.105 -8.113 -2.262 1.00 0.00 H new ATOM 0 HG23 VAL A 23 5.568 -7.473 -3.047 1.00 0.00 H new ATOM 372 N GLY A 24 3.989 -6.162 -5.716 1.00 0.00 N ATOM 373 CA GLY A 24 4.809 -6.190 -6.914 1.00 0.00 C ATOM 374 C GLY A 24 4.837 -4.856 -7.635 1.00 0.00 C ATOM 375 O GLY A 24 5.809 -4.533 -8.318 1.00 0.00 O ATOM 0 H GLY A 24 3.054 -6.553 -5.827 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.826 -6.475 -6.646 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.431 -6.956 -7.591 1.00 0.00 H new ATOM 379 N GLY A 25 3.769 -4.081 -7.486 1.00 0.00 N ATOM 380 CA GLY A 25 3.697 -2.785 -8.137 1.00 0.00 C ATOM 381 C GLY A 25 4.655 -1.775 -7.535 1.00 0.00 C ATOM 382 O GLY A 25 5.192 -1.989 -6.449 1.00 0.00 O ATOM 0 H GLY A 25 2.952 -4.326 -6.927 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.919 -2.903 -9.198 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.679 -2.402 -8.065 1.00 0.00 H new ATOM 386 N LEU A 26 4.868 -0.670 -8.244 1.00 0.00 N ATOM 387 CA LEU A 26 5.767 0.378 -7.775 1.00 0.00 C ATOM 388 C LEU A 26 5.193 1.074 -6.545 1.00 0.00 C ATOM 389 O LEU A 26 4.042 0.848 -6.175 1.00 0.00 O ATOM 390 CB LEU A 26 6.012 1.402 -8.885 1.00 0.00 C ATOM 391 CG LEU A 26 6.772 0.869 -10.100 1.00 0.00 C ATOM 392 CD1 LEU A 26 6.265 1.524 -11.376 1.00 0.00 C ATOM 393 CD2 LEU A 26 8.267 1.103 -9.937 1.00 0.00 C ATOM 0 H LEU A 26 4.430 -0.478 -9.145 1.00 0.00 H new ATOM 0 HA LEU A 26 6.715 -0.085 -7.501 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.050 1.791 -9.219 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.567 2.242 -8.468 1.00 0.00 H new ATOM 0 HG LEU A 26 6.597 -0.204 -10.172 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.817 1.133 -12.230 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.204 1.307 -11.500 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.410 2.603 -11.314 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.793 0.718 -10.811 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.460 2.171 -9.840 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.621 0.588 -9.044 1.00 0.00 H new ATOM 405 N LYS A 27 6.003 1.920 -5.916 1.00 0.00 N ATOM 406 CA LYS A 27 5.576 2.650 -4.724 1.00 0.00 C ATOM 407 C LYS A 27 4.209 3.296 -4.935 1.00 0.00 C ATOM 408 O LYS A 27 3.339 3.226 -4.067 1.00 0.00 O ATOM 409 CB LYS A 27 6.606 3.720 -4.359 1.00 0.00 C ATOM 410 CG LYS A 27 6.781 3.909 -2.861 1.00 0.00 C ATOM 411 CD LYS A 27 7.682 5.093 -2.549 1.00 0.00 C ATOM 412 CE LYS A 27 8.115 5.095 -1.092 1.00 0.00 C ATOM 413 NZ LYS A 27 9.388 5.840 -0.890 1.00 0.00 N ATOM 0 H LYS A 27 6.959 2.118 -6.211 1.00 0.00 H new ATOM 0 HA LYS A 27 5.496 1.936 -3.905 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.567 3.452 -4.798 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.306 4.669 -4.804 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.807 4.060 -2.396 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.205 3.004 -2.426 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.562 5.061 -3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.156 6.021 -2.775 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.331 5.544 -0.481 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.238 4.068 -0.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.648 5.817 0.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.142 5.397 -1.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.264 6.827 -1.193 1.00 0.00 H new ATOM 427 N ASN A 28 4.026 3.919 -6.094 1.00 0.00 N ATOM 428 CA ASN A 28 2.763 4.570 -6.417 1.00 0.00 C ATOM 429 C ASN A 28 1.636 3.547 -6.505 1.00 0.00 C ATOM 430 O ASN A 28 0.493 3.832 -6.146 1.00 0.00 O ATOM 431 CB ASN A 28 2.881 5.333 -7.738 1.00 0.00 C ATOM 432 CG ASN A 28 1.939 6.519 -7.808 1.00 0.00 C ATOM 433 OD1 ASN A 28 2.307 7.640 -7.458 1.00 0.00 O ATOM 434 ND2 ASN A 28 0.715 6.276 -8.260 1.00 0.00 N ATOM 0 H ASN A 28 4.735 3.987 -6.824 1.00 0.00 H new ATOM 0 HA ASN A 28 2.530 5.276 -5.620 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.907 5.680 -7.864 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.670 4.656 -8.566 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.037 7.035 -8.328 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.453 5.331 -8.539 1.00 0.00 H new ATOM 441 N GLU A 29 1.971 2.351 -6.978 1.00 0.00 N ATOM 442 CA GLU A 29 0.995 1.277 -7.108 1.00 0.00 C ATOM 443 C GLU A 29 0.585 0.769 -5.733 1.00 0.00 C ATOM 444 O GLU A 29 -0.567 0.402 -5.508 1.00 0.00 O ATOM 445 CB GLU A 29 1.570 0.131 -7.942 1.00 0.00 C ATOM 446 CG GLU A 29 1.202 0.205 -9.415 1.00 0.00 C ATOM 447 CD GLU A 29 1.049 -1.165 -10.048 1.00 0.00 C ATOM 448 OE1 GLU A 29 -0.104 -1.594 -10.263 1.00 0.00 O ATOM 449 OE2 GLU A 29 2.082 -1.808 -10.327 1.00 0.00 O ATOM 0 H GLU A 29 2.913 2.102 -7.278 1.00 0.00 H new ATOM 0 HA GLU A 29 0.114 1.670 -7.616 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.656 0.133 -7.847 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.216 -0.816 -7.535 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.269 0.758 -9.525 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.970 0.764 -9.950 1.00 0.00 H new ATOM 456 N LEU A 30 1.545 0.753 -4.818 1.00 0.00 N ATOM 457 CA LEU A 30 1.300 0.294 -3.460 1.00 0.00 C ATOM 458 C LEU A 30 0.400 1.268 -2.709 1.00 0.00 C ATOM 459 O LEU A 30 -0.541 0.860 -2.028 1.00 0.00 O ATOM 460 CB LEU A 30 2.626 0.130 -2.716 1.00 0.00 C ATOM 461 CG LEU A 30 3.646 -0.780 -3.400 1.00 0.00 C ATOM 462 CD1 LEU A 30 4.989 -0.704 -2.690 1.00 0.00 C ATOM 463 CD2 LEU A 30 3.142 -2.215 -3.435 1.00 0.00 C ATOM 0 H LEU A 30 2.504 1.054 -4.994 1.00 0.00 H new ATOM 0 HA LEU A 30 0.794 -0.670 -3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.074 1.115 -2.582 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.420 -0.265 -1.721 1.00 0.00 H new ATOM 0 HG LEU A 30 3.779 -0.437 -4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.703 -1.358 -3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.357 0.322 -2.716 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.871 -1.021 -1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.881 -2.848 -3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.980 -2.569 -2.417 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.204 -2.258 -3.988 1.00 0.00 H new ATOM 475 N VAL A 31 0.696 2.558 -2.832 1.00 0.00 N ATOM 476 CA VAL A 31 -0.089 3.585 -2.159 1.00 0.00 C ATOM 477 C VAL A 31 -1.523 3.598 -2.670 1.00 0.00 C ATOM 478 O VAL A 31 -2.473 3.600 -1.888 1.00 0.00 O ATOM 479 CB VAL A 31 0.530 4.984 -2.352 1.00 0.00 C ATOM 480 CG1 VAL A 31 -0.222 6.021 -1.531 1.00 0.00 C ATOM 481 CG2 VAL A 31 2.006 4.971 -1.984 1.00 0.00 C ATOM 0 H VAL A 31 1.471 2.916 -3.390 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.087 3.342 -1.096 1.00 0.00 H new ATOM 0 HB VAL A 31 0.443 5.256 -3.404 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.230 7.001 -1.681 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.264 6.050 -1.848 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.171 5.756 -0.475 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.425 5.967 -2.127 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.118 4.676 -0.941 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.533 4.261 -2.621 1.00 0.00 H new ATOM 491 N GLN A 32 -1.673 3.598 -3.988 1.00 0.00 N ATOM 492 CA GLN A 32 -2.994 3.603 -4.605 1.00 0.00 C ATOM 493 C GLN A 32 -3.749 2.320 -4.275 1.00 0.00 C ATOM 494 O GLN A 32 -4.971 2.331 -4.124 1.00 0.00 O ATOM 495 CB GLN A 32 -2.883 3.777 -6.121 1.00 0.00 C ATOM 496 CG GLN A 32 -1.955 2.775 -6.787 1.00 0.00 C ATOM 497 CD GLN A 32 -2.702 1.608 -7.403 1.00 0.00 C ATOM 498 OE1 GLN A 32 -2.792 0.532 -6.810 1.00 0.00 O ATOM 499 NE2 GLN A 32 -3.241 1.814 -8.599 1.00 0.00 N ATOM 0 H GLN A 32 -0.897 3.595 -4.650 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.552 4.447 -4.200 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.876 3.687 -6.561 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.529 4.785 -6.337 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.376 3.280 -7.560 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.244 2.399 -6.051 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.142 2.722 -9.054 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.754 1.065 -9.063 1.00 0.00 H new ATOM 508 N ARG A 33 -3.017 1.213 -4.163 1.00 0.00 N ATOM 509 CA ARG A 33 -3.633 -0.071 -3.847 1.00 0.00 C ATOM 510 C ARG A 33 -4.219 -0.047 -2.441 1.00 0.00 C ATOM 511 O ARG A 33 -5.353 -0.474 -2.222 1.00 0.00 O ATOM 512 CB ARG A 33 -2.607 -1.201 -3.969 1.00 0.00 C ATOM 513 CG ARG A 33 -3.220 -2.589 -3.891 1.00 0.00 C ATOM 514 CD ARG A 33 -2.579 -3.539 -4.890 1.00 0.00 C ATOM 515 NE ARG A 33 -2.798 -3.111 -6.270 1.00 0.00 N ATOM 516 CZ ARG A 33 -2.496 -3.853 -7.334 1.00 0.00 C ATOM 517 NH1 ARG A 33 -1.963 -5.059 -7.181 1.00 0.00 N ATOM 518 NH2 ARG A 33 -2.728 -3.388 -8.553 1.00 0.00 N ATOM 0 H ARG A 33 -2.005 1.180 -4.285 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.438 -0.251 -4.560 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.078 -1.099 -4.916 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.866 -1.095 -3.177 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -3.100 -2.985 -2.883 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.291 -2.526 -4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.508 -3.602 -4.695 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.987 -4.540 -4.752 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.206 -2.190 -6.428 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.783 -5.422 -6.245 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.734 -5.623 -7.999 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.138 -2.462 -8.676 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.497 -3.956 -9.368 1.00 0.00 H new ATOM 532 N LEU A 34 -3.445 0.471 -1.493 1.00 0.00 N ATOM 533 CA LEU A 34 -3.895 0.572 -0.112 1.00 0.00 C ATOM 534 C LEU A 34 -5.034 1.578 -0.006 1.00 0.00 C ATOM 535 O LEU A 34 -5.971 1.401 0.772 1.00 0.00 O ATOM 536 CB LEU A 34 -2.739 0.990 0.798 1.00 0.00 C ATOM 537 CG LEU A 34 -1.876 -0.161 1.321 1.00 0.00 C ATOM 538 CD1 LEU A 34 -0.430 0.283 1.474 1.00 0.00 C ATOM 539 CD2 LEU A 34 -2.421 -0.675 2.644 1.00 0.00 C ATOM 0 H LEU A 34 -2.503 0.827 -1.657 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.254 -0.406 0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.100 1.684 0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.146 1.535 1.650 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.909 -0.974 0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.168 -0.548 1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.043 0.603 0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.377 1.113 2.179 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.796 -1.493 3.002 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.418 0.132 3.377 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.441 -1.033 2.503 1.00 0.00 H new ATOM 551 N ILE A 35 -4.940 2.633 -0.808 1.00 0.00 N ATOM 552 CA ILE A 35 -5.951 3.681 -0.831 1.00 0.00 C ATOM 553 C ILE A 35 -7.280 3.141 -1.354 1.00 0.00 C ATOM 554 O ILE A 35 -8.343 3.455 -0.819 1.00 0.00 O ATOM 555 CB ILE A 35 -5.489 4.869 -1.706 1.00 0.00 C ATOM 556 CG1 ILE A 35 -4.319 5.593 -1.037 1.00 0.00 C ATOM 557 CG2 ILE A 35 -6.634 5.839 -1.969 1.00 0.00 C ATOM 558 CD1 ILE A 35 -3.439 6.348 -2.010 1.00 0.00 C ATOM 0 H ILE A 35 -4.167 2.784 -1.456 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.092 4.030 0.192 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.159 4.474 -2.667 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.710 6.291 -0.296 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.711 4.865 -0.500 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.278 6.663 -2.587 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.440 5.319 -2.487 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.005 6.230 -1.021 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.631 6.837 -1.466 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.019 5.652 -2.736 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.033 7.100 -2.530 1.00 0.00 H new ATOM 570 N LYS A 36 -7.211 2.327 -2.402 1.00 0.00 N ATOM 571 CA LYS A 36 -8.409 1.743 -2.996 1.00 0.00 C ATOM 572 C LYS A 36 -9.081 0.778 -2.025 1.00 0.00 C ATOM 573 O LYS A 36 -10.297 0.813 -1.842 1.00 0.00 O ATOM 574 CB LYS A 36 -8.057 1.015 -4.295 1.00 0.00 C ATOM 575 CG LYS A 36 -9.158 1.071 -5.341 1.00 0.00 C ATOM 576 CD LYS A 36 -8.659 0.603 -6.698 1.00 0.00 C ATOM 577 CE LYS A 36 -9.717 -0.207 -7.431 1.00 0.00 C ATOM 578 NZ LYS A 36 -9.343 -0.454 -8.851 1.00 0.00 N ATOM 0 H LYS A 36 -6.339 2.057 -2.857 1.00 0.00 H new ATOM 0 HA LYS A 36 -9.106 2.551 -3.218 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.149 1.451 -4.712 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.835 -0.028 -4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.994 0.448 -5.025 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.533 2.091 -5.422 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.377 1.466 -7.301 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.761 -0.002 -6.568 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.861 -1.160 -6.923 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.670 0.322 -7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.090 -1.009 -9.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.230 0.455 -9.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.447 -0.981 -8.887 1.00 0.00 H new ATOM 592 N ASP A 37 -8.280 -0.083 -1.406 1.00 0.00 N ATOM 593 CA ASP A 37 -8.798 -1.059 -0.453 1.00 0.00 C ATOM 594 C ASP A 37 -9.448 -0.364 0.738 1.00 0.00 C ATOM 595 O ASP A 37 -10.499 -0.789 1.220 1.00 0.00 O ATOM 596 CB ASP A 37 -7.674 -1.978 0.029 1.00 0.00 C ATOM 597 CG ASP A 37 -8.199 -3.260 0.645 1.00 0.00 C ATOM 598 OD1 ASP A 37 -9.013 -3.944 -0.011 1.00 0.00 O ATOM 599 OD2 ASP A 37 -7.797 -3.580 1.783 1.00 0.00 O ATOM 0 H ASP A 37 -7.271 -0.125 -1.547 1.00 0.00 H new ATOM 0 HA ASP A 37 -9.556 -1.657 -0.959 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.023 -2.222 -0.810 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.065 -1.449 0.762 1.00 0.00 H new ATOM 604 N ASP A 38 -8.817 0.705 1.211 1.00 0.00 N ATOM 605 CA ASP A 38 -9.334 1.459 2.346 1.00 0.00 C ATOM 606 C ASP A 38 -10.619 2.189 1.976 1.00 0.00 C ATOM 607 O ASP A 38 -11.567 2.238 2.760 1.00 0.00 O ATOM 608 CB ASP A 38 -8.288 2.461 2.841 1.00 0.00 C ATOM 609 CG ASP A 38 -7.472 1.922 3.999 1.00 0.00 C ATOM 610 OD1 ASP A 38 -7.500 2.541 5.083 1.00 0.00 O ATOM 611 OD2 ASP A 38 -6.808 0.879 3.823 1.00 0.00 O ATOM 0 H ASP A 38 -7.946 1.069 0.825 1.00 0.00 H new ATOM 0 HA ASP A 38 -9.557 0.753 3.146 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -7.620 2.720 2.019 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -8.787 3.380 3.149 1.00 0.00 H new ATOM 616 N GLU A 39 -10.644 2.757 0.777 1.00 0.00 N ATOM 617 CA GLU A 39 -11.811 3.488 0.298 1.00 0.00 C ATOM 618 C GLU A 39 -12.966 2.538 -0.003 1.00 0.00 C ATOM 619 O GLU A 39 -14.131 2.876 0.205 1.00 0.00 O ATOM 620 CB GLU A 39 -11.458 4.293 -0.954 1.00 0.00 C ATOM 621 CG GLU A 39 -10.986 5.707 -0.653 1.00 0.00 C ATOM 622 CD GLU A 39 -10.631 6.481 -1.908 1.00 0.00 C ATOM 623 OE1 GLU A 39 -9.533 7.075 -1.948 1.00 0.00 O ATOM 624 OE2 GLU A 39 -11.451 6.494 -2.850 1.00 0.00 O ATOM 0 H GLU A 39 -9.867 2.725 0.117 1.00 0.00 H new ATOM 0 HA GLU A 39 -12.125 4.173 1.085 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -10.678 3.768 -1.506 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.332 4.341 -1.604 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.767 6.239 -0.111 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.116 5.664 0.002 1.00 0.00 H new