USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 440 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 37 TYR OH : rot -30:sc= 0.792 USER MOD Set 1.2: A 50 LYS NZ :NH3+ 150:sc= 0.841 (180deg=0.00272) USER MOD Set 1.3: A 55 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0363) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0122) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -1.44 K(o=-1.4,f=-2.5!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.0116 X(o=-0.012,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.634 X(o=-0.63,f=-0.8) USER MOD Single : A 52 TYR OH : rot -21:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 33 N ALA A 3 5.955 -0.541 -0.347 1.00 0.00 N ATOM 34 CA ALA A 3 4.780 -1.354 -0.587 1.00 0.00 C ATOM 35 C ALA A 3 4.798 -1.858 -2.028 1.00 0.00 C ATOM 36 O ALA A 3 5.413 -1.277 -2.915 1.00 0.00 O ATOM 37 CB ALA A 3 3.606 -0.399 -0.422 1.00 0.00 C ATOM 0 HA ALA A 3 4.728 -2.212 0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.673 -0.937 -0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.612 0.014 0.587 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.691 0.411 -1.146 1.00 0.00 H new ATOM 43 N ILE A 4 4.053 -2.976 -2.169 1.00 0.00 N ATOM 44 CA ILE A 4 3.953 -3.659 -3.446 1.00 0.00 C ATOM 45 C ILE A 4 2.557 -4.289 -3.584 1.00 0.00 C ATOM 46 O ILE A 4 2.187 -5.191 -2.844 1.00 0.00 O ATOM 47 CB ILE A 4 5.058 -4.750 -3.440 1.00 0.00 C ATOM 48 CG1 ILE A 4 6.457 -4.096 -3.571 1.00 0.00 C ATOM 49 CG2 ILE A 4 4.833 -5.848 -4.499 1.00 0.00 C ATOM 50 CD1 ILE A 4 7.571 -4.992 -4.123 1.00 0.00 C ATOM 0 H ILE A 4 3.523 -3.409 -1.413 1.00 0.00 H new ATOM 0 HA ILE A 4 4.088 -2.979 -4.287 1.00 0.00 H new ATOM 0 HB ILE A 4 5.002 -5.261 -2.479 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.368 -3.222 -4.216 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.761 -3.737 -2.588 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.640 -6.579 -4.442 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.880 -6.344 -4.312 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.820 -5.399 -5.492 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.502 -4.428 -4.170 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.702 -5.855 -3.470 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.302 -5.332 -5.123 1.00 0.00 H new ATOM 62 N ALA A 5 1.813 -3.780 -4.592 1.00 0.00 N ATOM 63 CA ALA A 5 0.493 -4.334 -4.844 1.00 0.00 C ATOM 64 C ALA A 5 0.653 -5.776 -5.378 1.00 0.00 C ATOM 65 O ALA A 5 1.356 -6.030 -6.348 1.00 0.00 O ATOM 66 CB ALA A 5 -0.210 -3.466 -5.881 1.00 0.00 C ATOM 0 H ALA A 5 2.099 -3.021 -5.211 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.098 -4.353 -3.928 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.203 -3.870 -6.081 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.302 -2.448 -5.502 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.371 -3.459 -6.803 1.00 0.00 H new ATOM 72 N LYS A 6 -0.096 -6.678 -4.731 1.00 0.00 N ATOM 73 CA LYS A 6 -0.101 -8.106 -5.060 1.00 0.00 C ATOM 74 C LYS A 6 -1.243 -8.507 -5.984 1.00 0.00 C ATOM 75 O LYS A 6 -1.169 -9.538 -6.635 1.00 0.00 O ATOM 76 CB LYS A 6 -0.300 -8.902 -3.770 1.00 0.00 C ATOM 77 CG LYS A 6 0.912 -8.801 -2.866 1.00 0.00 C ATOM 78 CD LYS A 6 1.642 -10.146 -2.762 1.00 0.00 C ATOM 79 CE LYS A 6 1.061 -11.017 -1.645 1.00 0.00 C ATOM 80 NZ LYS A 6 1.773 -12.284 -1.520 1.00 0.00 N ATOM 0 H LYS A 6 -0.718 -6.434 -3.961 1.00 0.00 H new ATOM 0 HA LYS A 6 0.846 -8.312 -5.559 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.180 -8.532 -3.244 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.490 -9.948 -4.011 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.594 -8.043 -3.252 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.602 -8.475 -1.873 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.569 -10.675 -3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.702 -9.972 -2.575 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.111 -10.477 -0.700 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.007 -11.210 -1.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.350 -12.846 -0.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.704 -12.811 -2.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.773 -12.100 -1.303 1.00 0.00 H new ATOM 94 N TYR A 7 -2.308 -7.682 -5.954 1.00 0.00 N ATOM 95 CA TYR A 7 -3.477 -7.962 -6.803 1.00 0.00 C ATOM 96 C TYR A 7 -4.014 -6.626 -7.327 1.00 0.00 C ATOM 97 O TYR A 7 -3.593 -5.557 -6.903 1.00 0.00 O ATOM 98 CB TYR A 7 -4.614 -8.682 -6.025 1.00 0.00 C ATOM 99 CG TYR A 7 -4.254 -10.059 -5.552 1.00 0.00 C ATOM 100 CD1 TYR A 7 -3.415 -10.235 -4.464 1.00 0.00 C ATOM 101 CD2 TYR A 7 -4.737 -11.188 -6.201 1.00 0.00 C ATOM 102 CE1 TYR A 7 -2.995 -11.501 -4.078 1.00 0.00 C ATOM 103 CE2 TYR A 7 -4.373 -12.469 -5.808 1.00 0.00 C ATOM 104 CZ TYR A 7 -3.478 -12.638 -4.743 1.00 0.00 C ATOM 105 OH TYR A 7 -3.044 -13.905 -4.375 1.00 0.00 O ATOM 0 H TYR A 7 -2.382 -6.847 -5.373 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.161 -8.621 -7.612 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.892 -8.074 -5.164 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -5.493 -8.748 -6.666 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.082 -9.372 -3.906 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.414 -11.066 -7.034 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.294 -11.611 -3.263 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.777 -13.330 -6.320 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.481 -14.577 -4.939 1.00 0.00 H new ATOM 115 N ASP A 8 -4.939 -6.768 -8.309 1.00 0.00 N ATOM 116 CA ASP A 8 -5.575 -5.595 -8.917 1.00 0.00 C ATOM 117 C ASP A 8 -6.481 -4.960 -7.853 1.00 0.00 C ATOM 118 O ASP A 8 -6.934 -5.651 -6.961 1.00 0.00 O ATOM 119 CB ASP A 8 -6.362 -5.975 -10.190 1.00 0.00 C ATOM 120 CG ASP A 8 -7.506 -6.990 -9.958 1.00 0.00 C ATOM 121 OD1 ASP A 8 -8.542 -6.599 -9.420 1.00 0.00 O ATOM 122 OD2 ASP A 8 -7.349 -8.152 -10.328 1.00 0.00 O ATOM 0 H ASP A 8 -5.249 -7.665 -8.683 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.820 -4.878 -9.238 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.781 -5.069 -10.627 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.668 -6.390 -10.921 1.00 0.00 H new ATOM 127 N PHE A 9 -6.618 -3.622 -7.878 1.00 0.00 N ATOM 128 CA PHE A 9 -7.556 -3.017 -6.912 1.00 0.00 C ATOM 129 C PHE A 9 -8.197 -1.783 -7.552 1.00 0.00 C ATOM 130 O PHE A 9 -7.529 -0.975 -8.179 1.00 0.00 O ATOM 131 CB PHE A 9 -6.888 -2.680 -5.561 1.00 0.00 C ATOM 132 CG PHE A 9 -7.876 -2.481 -4.441 1.00 0.00 C ATOM 133 CD1 PHE A 9 -8.579 -3.591 -4.008 1.00 0.00 C ATOM 134 CD2 PHE A 9 -8.171 -1.239 -3.874 1.00 0.00 C ATOM 135 CE1 PHE A 9 -9.595 -3.487 -3.079 1.00 0.00 C ATOM 136 CE2 PHE A 9 -9.193 -1.121 -2.922 1.00 0.00 C ATOM 137 CZ PHE A 9 -9.917 -2.255 -2.535 1.00 0.00 C ATOM 0 H PHE A 9 -6.133 -2.979 -8.504 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.329 -3.749 -6.677 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.202 -3.483 -5.292 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.291 -1.775 -5.674 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -8.327 -4.563 -4.406 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.609 -0.366 -4.170 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -10.140 -4.369 -2.776 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.421 -0.158 -2.488 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.720 -2.170 -1.818 1.00 0.00 H new ATOM 147 N LYS A 10 -9.529 -1.718 -7.393 1.00 0.00 N ATOM 148 CA LYS A 10 -10.321 -0.594 -7.894 1.00 0.00 C ATOM 149 C LYS A 10 -11.064 0.020 -6.674 1.00 0.00 C ATOM 150 O LYS A 10 -11.962 -0.621 -6.151 1.00 0.00 O ATOM 151 CB LYS A 10 -11.271 -1.094 -9.013 1.00 0.00 C ATOM 152 CG LYS A 10 -10.585 -1.073 -10.392 1.00 0.00 C ATOM 153 CD LYS A 10 -10.726 0.309 -11.040 1.00 0.00 C ATOM 154 CE LYS A 10 -9.882 0.513 -12.307 1.00 0.00 C ATOM 155 NZ LYS A 10 -8.453 0.531 -12.013 1.00 0.00 N ATOM 0 H LYS A 10 -10.077 -2.436 -6.919 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.707 0.184 -8.347 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -11.600 -2.108 -8.785 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.163 -0.468 -9.040 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.530 -1.325 -10.284 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.029 -1.831 -11.037 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.775 0.474 -11.288 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.448 1.068 -10.309 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.096 -0.285 -13.018 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.166 1.451 -12.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.925 0.788 -12.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.261 1.229 -11.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.153 -0.411 -11.691 1.00 0.00 H new ATOM 169 N ALA A 11 -10.685 1.285 -6.271 1.00 0.00 N ATOM 170 CA ALA A 11 -11.326 1.955 -5.095 1.00 0.00 C ATOM 171 C ALA A 11 -12.861 1.900 -5.147 1.00 0.00 C ATOM 172 O ALA A 11 -13.471 1.818 -6.206 1.00 0.00 O ATOM 173 CB ALA A 11 -10.948 3.432 -4.845 1.00 0.00 C ATOM 0 H ALA A 11 -9.962 1.839 -6.731 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.919 1.365 -4.274 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.478 3.800 -3.966 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -9.873 3.510 -4.679 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.225 4.030 -5.713 1.00 0.00 H new ATOM 179 N THR A 12 -13.424 1.983 -3.912 1.00 0.00 N ATOM 180 CA THR A 12 -14.869 1.932 -3.674 1.00 0.00 C ATOM 181 C THR A 12 -15.460 3.245 -3.144 1.00 0.00 C ATOM 182 O THR A 12 -16.659 3.478 -3.239 1.00 0.00 O ATOM 183 CB THR A 12 -15.151 0.846 -2.606 1.00 0.00 C ATOM 184 OG1 THR A 12 -15.046 1.247 -1.204 1.00 0.00 O ATOM 185 CG2 THR A 12 -14.463 -0.491 -3.003 1.00 0.00 C ATOM 0 H THR A 12 -12.875 2.087 -3.059 1.00 0.00 H new ATOM 0 HA THR A 12 -15.332 1.723 -4.638 1.00 0.00 H new ATOM 0 HB THR A 12 -16.226 0.667 -2.628 1.00 0.00 H new ATOM 0 HG1 THR A 12 -15.247 0.480 -0.628 1.00 0.00 H new ATOM 0 HG21 THR A 12 -14.669 -1.246 -2.244 1.00 0.00 H new ATOM 0 HG22 THR A 12 -14.850 -0.828 -3.964 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.387 -0.338 -3.079 1.00 0.00 H new ATOM 193 N ALA A 13 -14.548 4.098 -2.641 1.00 0.00 N ATOM 194 CA ALA A 13 -14.986 5.369 -2.072 1.00 0.00 C ATOM 195 C ALA A 13 -13.880 6.386 -2.228 1.00 0.00 C ATOM 196 O ALA A 13 -12.722 6.073 -2.458 1.00 0.00 O ATOM 197 CB ALA A 13 -15.398 5.244 -0.592 1.00 0.00 C ATOM 0 H ALA A 13 -13.542 3.933 -2.620 1.00 0.00 H new ATOM 0 HA ALA A 13 -15.874 5.692 -2.615 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -15.715 6.218 -0.219 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -16.221 4.536 -0.502 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -14.549 4.890 -0.007 1.00 0.00 H new ATOM 203 N ASP A 14 -14.352 7.629 -2.060 1.00 0.00 N ATOM 204 CA ASP A 14 -13.555 8.835 -2.195 1.00 0.00 C ATOM 205 C ASP A 14 -12.249 8.852 -1.366 1.00 0.00 C ATOM 206 O ASP A 14 -11.251 9.425 -1.791 1.00 0.00 O ATOM 207 CB ASP A 14 -14.496 9.984 -1.816 1.00 0.00 C ATOM 208 CG ASP A 14 -13.904 11.368 -2.158 1.00 0.00 C ATOM 209 OD1 ASP A 14 -13.529 11.580 -3.311 1.00 0.00 O ATOM 210 OD2 ASP A 14 -13.825 12.219 -1.270 1.00 0.00 O ATOM 0 H ASP A 14 -15.325 7.818 -1.820 1.00 0.00 H new ATOM 0 HA ASP A 14 -13.183 8.917 -3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -15.445 9.859 -2.337 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -14.710 9.937 -0.748 1.00 0.00 H new ATOM 215 N ASP A 15 -12.289 8.153 -0.202 1.00 0.00 N ATOM 216 CA ASP A 15 -11.119 8.154 0.686 1.00 0.00 C ATOM 217 C ASP A 15 -10.070 7.059 0.394 1.00 0.00 C ATOM 218 O ASP A 15 -9.009 7.023 1.003 1.00 0.00 O ATOM 219 CB ASP A 15 -11.672 7.960 2.111 1.00 0.00 C ATOM 220 CG ASP A 15 -12.337 6.595 2.437 1.00 0.00 C ATOM 221 OD1 ASP A 15 -12.544 5.778 1.539 1.00 0.00 O ATOM 222 OD2 ASP A 15 -12.640 6.368 3.609 1.00 0.00 O ATOM 0 H ASP A 15 -13.086 7.607 0.125 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.584 9.092 0.539 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.853 8.113 2.814 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -12.404 8.745 2.299 1.00 0.00 H new ATOM 227 N GLU A 16 -10.404 6.245 -0.616 1.00 0.00 N ATOM 228 CA GLU A 16 -9.578 5.132 -1.079 1.00 0.00 C ATOM 229 C GLU A 16 -8.998 5.506 -2.453 1.00 0.00 C ATOM 230 O GLU A 16 -9.532 6.352 -3.155 1.00 0.00 O ATOM 231 CB GLU A 16 -10.460 3.870 -1.231 1.00 0.00 C ATOM 232 CG GLU A 16 -10.594 3.064 0.071 1.00 0.00 C ATOM 233 CD GLU A 16 -11.670 1.959 -0.018 1.00 0.00 C ATOM 234 OE1 GLU A 16 -11.670 1.195 -0.987 1.00 0.00 O ATOM 235 OE2 GLU A 16 -12.499 1.872 0.888 1.00 0.00 O ATOM 0 H GLU A 16 -11.273 6.347 -1.141 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.778 4.932 -0.366 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.452 4.167 -1.571 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.037 3.230 -2.005 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.633 2.610 0.313 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.842 3.741 0.888 1.00 0.00 H new ATOM 242 N LEU A 17 -7.903 4.784 -2.803 1.00 0.00 N ATOM 243 CA LEU A 17 -7.279 5.047 -4.108 1.00 0.00 C ATOM 244 C LEU A 17 -6.981 3.668 -4.753 1.00 0.00 C ATOM 245 O LEU A 17 -6.758 2.669 -4.081 1.00 0.00 O ATOM 246 CB LEU A 17 -6.005 5.919 -3.985 1.00 0.00 C ATOM 247 CG LEU A 17 -4.681 5.159 -3.763 1.00 0.00 C ATOM 248 CD1 LEU A 17 -3.998 5.090 -5.123 1.00 0.00 C ATOM 249 CD2 LEU A 17 -3.679 5.821 -2.823 1.00 0.00 C ATOM 0 H LEU A 17 -7.462 4.061 -2.235 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.955 5.625 -4.739 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.910 6.517 -4.891 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.144 6.615 -3.158 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.948 4.205 -3.308 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.050 4.560 -5.028 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.641 4.561 -5.826 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.814 6.100 -5.489 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.788 5.198 -2.743 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.403 6.800 -3.216 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.128 5.939 -1.837 1.00 0.00 H new ATOM 261 N SER A 18 -6.987 3.708 -6.099 1.00 0.00 N ATOM 262 CA SER A 18 -6.772 2.545 -6.961 1.00 0.00 C ATOM 263 C SER A 18 -5.267 2.202 -7.190 1.00 0.00 C ATOM 264 O SER A 18 -4.351 2.961 -6.908 1.00 0.00 O ATOM 265 CB SER A 18 -7.348 2.954 -8.365 1.00 0.00 C ATOM 266 OG SER A 18 -8.742 3.434 -8.608 1.00 0.00 O ATOM 0 H SER A 18 -7.145 4.570 -6.621 1.00 0.00 H new ATOM 0 HA SER A 18 -7.240 1.679 -6.493 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.691 3.737 -8.743 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.213 2.086 -9.010 1.00 0.00 H new ATOM 0 HG SER A 18 -8.860 3.627 -9.562 1.00 0.00 H new ATOM 272 N PHE A 19 -5.092 0.992 -7.771 1.00 0.00 N ATOM 273 CA PHE A 19 -3.785 0.501 -8.213 1.00 0.00 C ATOM 274 C PHE A 19 -4.022 -0.675 -9.152 1.00 0.00 C ATOM 275 O PHE A 19 -5.144 -0.979 -9.539 1.00 0.00 O ATOM 276 CB PHE A 19 -2.822 0.127 -7.059 1.00 0.00 C ATOM 277 CG PHE A 19 -3.385 -0.747 -5.967 1.00 0.00 C ATOM 278 CD1 PHE A 19 -4.039 -0.185 -4.879 1.00 0.00 C ATOM 279 CD2 PHE A 19 -3.227 -2.128 -5.988 1.00 0.00 C ATOM 280 CE1 PHE A 19 -4.510 -0.973 -3.836 1.00 0.00 C ATOM 281 CE2 PHE A 19 -3.677 -2.917 -4.937 1.00 0.00 C ATOM 282 CZ PHE A 19 -4.314 -2.348 -3.849 1.00 0.00 C ATOM 0 H PHE A 19 -5.856 0.338 -7.942 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.274 1.314 -8.729 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.956 -0.378 -7.488 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.460 1.049 -6.605 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.184 0.885 -4.843 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.747 -2.595 -6.835 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.032 -0.513 -3.010 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.528 -3.986 -4.970 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.652 -2.960 -3.026 1.00 0.00 H new ATOM 292 N LYS A 20 -2.891 -1.283 -9.522 1.00 0.00 N ATOM 293 CA LYS A 20 -2.895 -2.417 -10.420 1.00 0.00 C ATOM 294 C LYS A 20 -1.876 -3.389 -9.863 1.00 0.00 C ATOM 295 O LYS A 20 -0.862 -2.981 -9.314 1.00 0.00 O ATOM 296 CB LYS A 20 -2.475 -1.983 -11.840 1.00 0.00 C ATOM 297 CG LYS A 20 -3.329 -0.846 -12.427 1.00 0.00 C ATOM 298 CD LYS A 20 -2.589 0.504 -12.442 1.00 0.00 C ATOM 299 CE LYS A 20 -3.547 1.695 -12.489 1.00 0.00 C ATOM 300 NZ LYS A 20 -4.353 1.696 -13.704 1.00 0.00 N ATOM 0 H LYS A 20 -1.963 -1.000 -9.206 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.888 -2.861 -10.492 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.432 -1.666 -11.818 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.532 -2.846 -12.504 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.624 -1.106 -13.444 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.245 -0.747 -11.845 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.962 0.581 -11.554 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.925 0.541 -13.306 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.202 1.668 -11.618 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.977 2.622 -12.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.928 2.562 -13.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.728 1.661 -14.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.979 0.865 -13.706 1.00 0.00 H new ATOM 314 N ARG A 21 -2.196 -4.678 -10.053 1.00 0.00 N ATOM 315 CA ARG A 21 -1.306 -5.752 -9.606 1.00 0.00 C ATOM 316 C ARG A 21 0.169 -5.486 -10.030 1.00 0.00 C ATOM 317 O ARG A 21 0.556 -5.706 -11.171 1.00 0.00 O ATOM 318 CB ARG A 21 -1.845 -7.071 -10.194 1.00 0.00 C ATOM 319 CG ARG A 21 -0.818 -8.207 -10.395 1.00 0.00 C ATOM 320 CD ARG A 21 -1.331 -9.555 -9.902 1.00 0.00 C ATOM 321 NE ARG A 21 -0.760 -10.655 -10.678 1.00 0.00 N ATOM 322 CZ ARG A 21 -1.008 -11.946 -10.372 1.00 0.00 C ATOM 323 NH1 ARG A 21 -1.643 -12.280 -9.256 1.00 0.00 N ATOM 324 NH2 ARG A 21 -0.616 -12.903 -11.204 1.00 0.00 N ATOM 0 H ARG A 21 -3.052 -4.996 -10.507 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.294 -5.807 -8.517 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.636 -7.438 -9.540 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.305 -6.852 -11.158 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.568 -8.283 -11.453 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.102 -7.957 -9.867 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.078 -9.680 -8.849 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.418 -9.582 -9.974 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.158 -10.441 -11.473 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.954 -11.555 -8.610 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.820 -13.262 -9.044 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.131 -12.661 -12.068 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.800 -13.881 -10.979 1.00 0.00 H new ATOM 338 N GLY A 22 0.943 -5.032 -9.019 1.00 0.00 N ATOM 339 CA GLY A 22 2.364 -4.746 -9.171 1.00 0.00 C ATOM 340 C GLY A 22 2.824 -3.345 -8.724 1.00 0.00 C ATOM 341 O GLY A 22 4.020 -3.161 -8.527 1.00 0.00 O ATOM 0 H GLY A 22 0.588 -4.858 -8.079 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.926 -5.489 -8.605 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.630 -4.876 -10.220 1.00 0.00 H new ATOM 345 N ASP A 23 1.883 -2.372 -8.549 1.00 0.00 N ATOM 346 CA ASP A 23 2.317 -1.020 -8.188 1.00 0.00 C ATOM 347 C ASP A 23 3.249 -0.916 -6.967 1.00 0.00 C ATOM 348 O ASP A 23 3.153 -1.643 -5.990 1.00 0.00 O ATOM 349 CB ASP A 23 1.149 -0.020 -8.018 1.00 0.00 C ATOM 350 CG ASP A 23 0.483 0.442 -9.345 1.00 0.00 C ATOM 351 OD1 ASP A 23 0.856 -0.024 -10.422 1.00 0.00 O ATOM 352 OD2 ASP A 23 -0.419 1.279 -9.277 1.00 0.00 O ATOM 0 H ASP A 23 0.876 -2.501 -8.649 1.00 0.00 H new ATOM 0 HA ASP A 23 2.909 -0.743 -9.060 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.387 -0.478 -7.387 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.517 0.859 -7.488 1.00 0.00 H new ATOM 357 N ILE A 24 4.118 0.105 -7.091 1.00 0.00 N ATOM 358 CA ILE A 24 5.058 0.481 -6.038 1.00 0.00 C ATOM 359 C ILE A 24 4.368 1.672 -5.350 1.00 0.00 C ATOM 360 O ILE A 24 4.231 2.736 -5.943 1.00 0.00 O ATOM 361 CB ILE A 24 6.432 0.872 -6.628 1.00 0.00 C ATOM 362 CG1 ILE A 24 7.139 -0.364 -7.221 1.00 0.00 C ATOM 363 CG2 ILE A 24 7.353 1.605 -5.621 1.00 0.00 C ATOM 364 CD1 ILE A 24 8.407 -0.011 -8.015 1.00 0.00 C ATOM 0 H ILE A 24 4.182 0.687 -7.926 1.00 0.00 H new ATOM 0 HA ILE A 24 5.273 -0.333 -5.345 1.00 0.00 H new ATOM 0 HB ILE A 24 6.230 1.588 -7.425 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.402 -1.047 -6.413 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.445 -0.894 -7.873 1.00 0.00 H new ATOM 0 HG21 ILE A 24 8.299 1.849 -6.104 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.869 2.523 -5.287 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.539 0.960 -4.762 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.857 -0.923 -8.406 1.00 0.00 H new ATOM 0 HD12 ILE A 24 8.146 0.648 -8.843 1.00 0.00 H new ATOM 0 HD13 ILE A 24 9.118 0.493 -7.360 1.00 0.00 H new ATOM 376 N LEU A 25 3.976 1.444 -4.078 1.00 0.00 N ATOM 377 CA LEU A 25 3.273 2.489 -3.325 1.00 0.00 C ATOM 378 C LEU A 25 4.176 3.080 -2.259 1.00 0.00 C ATOM 379 O LEU A 25 5.165 2.496 -1.825 1.00 0.00 O ATOM 380 CB LEU A 25 2.017 1.962 -2.610 1.00 0.00 C ATOM 381 CG LEU A 25 1.041 1.293 -3.565 1.00 0.00 C ATOM 382 CD1 LEU A 25 1.369 -0.189 -3.812 1.00 0.00 C ATOM 383 CD2 LEU A 25 -0.403 1.447 -3.084 1.00 0.00 C ATOM 0 H LEU A 25 4.130 0.573 -3.570 1.00 0.00 H new ATOM 0 HA LEU A 25 2.983 3.238 -4.062 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.313 1.249 -1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.517 2.788 -2.104 1.00 0.00 H new ATOM 0 HG LEU A 25 1.149 1.809 -4.519 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.639 -0.613 -4.501 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.367 -0.274 -4.243 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.334 -0.732 -2.867 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.075 0.958 -3.789 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.510 0.987 -2.101 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.654 2.506 -3.019 1.00 0.00 H new ATOM 395 N LYS A 26 3.712 4.284 -1.882 1.00 0.00 N ATOM 396 CA LYS A 26 4.375 5.065 -0.853 1.00 0.00 C ATOM 397 C LYS A 26 3.569 4.889 0.415 1.00 0.00 C ATOM 398 O LYS A 26 2.471 5.402 0.500 1.00 0.00 O ATOM 399 CB LYS A 26 4.427 6.535 -1.264 1.00 0.00 C ATOM 400 CG LYS A 26 5.374 7.348 -0.363 1.00 0.00 C ATOM 401 CD LYS A 26 6.469 8.077 -1.148 1.00 0.00 C ATOM 402 CE LYS A 26 7.511 7.104 -1.712 1.00 0.00 C ATOM 403 NZ LYS A 26 8.586 7.796 -2.420 1.00 0.00 N ATOM 0 H LYS A 26 2.883 4.726 -2.279 1.00 0.00 H new ATOM 0 HA LYS A 26 5.402 4.733 -0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.757 6.611 -2.300 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.425 6.961 -1.216 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.793 8.077 0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.838 6.680 0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.017 8.639 -1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.962 8.800 -0.498 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.934 6.516 -0.898 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.023 6.405 -2.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.267 7.099 -2.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.187 8.337 -3.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.070 8.445 -1.767 1.00 0.00 H new ATOM 417 N VAL A 27 4.140 4.210 1.431 1.00 0.00 N ATOM 418 CA VAL A 27 3.253 4.044 2.577 1.00 0.00 C ATOM 419 C VAL A 27 3.406 5.263 3.490 1.00 0.00 C ATOM 420 O VAL A 27 4.293 5.340 4.333 1.00 0.00 O ATOM 421 CB VAL A 27 3.677 2.726 3.264 1.00 0.00 C ATOM 422 CG1 VAL A 27 3.137 2.554 4.696 1.00 0.00 C ATOM 423 CG2 VAL A 27 3.266 1.532 2.389 1.00 0.00 C ATOM 0 H VAL A 27 5.081 3.819 1.482 1.00 0.00 H new ATOM 0 HA VAL A 27 2.200 3.982 2.303 1.00 0.00 H new ATOM 0 HB VAL A 27 4.761 2.770 3.366 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.482 1.604 5.103 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.499 3.370 5.322 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.047 2.567 4.678 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.566 0.604 2.876 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.185 1.537 2.252 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.755 1.607 1.418 1.00 0.00 H new ATOM 433 N LEU A 28 2.435 6.184 3.294 1.00 0.00 N ATOM 434 CA LEU A 28 2.401 7.387 4.111 1.00 0.00 C ATOM 435 C LEU A 28 1.405 7.133 5.251 1.00 0.00 C ATOM 436 O LEU A 28 0.226 7.436 5.137 1.00 0.00 O ATOM 437 CB LEU A 28 2.003 8.601 3.243 1.00 0.00 C ATOM 438 CG LEU A 28 2.879 9.837 3.522 1.00 0.00 C ATOM 439 CD1 LEU A 28 2.887 10.257 5.004 1.00 0.00 C ATOM 440 CD2 LEU A 28 4.302 9.625 2.980 1.00 0.00 C ATOM 0 H LEU A 28 1.694 6.110 2.597 1.00 0.00 H new ATOM 0 HA LEU A 28 3.380 7.616 4.533 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.084 8.333 2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.958 8.850 3.429 1.00 0.00 H new ATOM 0 HG LEU A 28 2.426 10.672 2.986 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.523 11.133 5.130 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.872 10.497 5.320 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.272 9.438 5.612 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.905 10.509 3.187 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.751 8.758 3.465 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.260 9.458 1.904 1.00 0.00 H new ATOM 536 N ASN A 35 -6.083 -3.488 8.638 1.00 0.00 N ATOM 537 CA ASN A 35 -6.673 -3.983 7.419 1.00 0.00 C ATOM 538 C ASN A 35 -6.463 -3.030 6.233 1.00 0.00 C ATOM 539 O ASN A 35 -6.691 -3.425 5.100 1.00 0.00 O ATOM 540 CB ASN A 35 -8.182 -4.230 7.557 1.00 0.00 C ATOM 541 CG ASN A 35 -8.509 -5.637 8.078 1.00 0.00 C ATOM 542 OD1 ASN A 35 -7.770 -6.599 7.827 1.00 0.00 O ATOM 543 ND2 ASN A 35 -9.631 -5.719 8.778 1.00 0.00 N ATOM 0 HA ASN A 35 -6.160 -4.926 7.228 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.606 -3.489 8.234 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.659 -4.086 6.588 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.936 -6.619 9.150 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -10.190 -4.882 8.945 1.00 0.00 H new ATOM 550 N TRP A 36 -6.078 -1.756 6.525 1.00 0.00 N ATOM 551 CA TRP A 36 -5.875 -0.746 5.483 1.00 0.00 C ATOM 552 C TRP A 36 -4.600 0.080 5.787 1.00 0.00 C ATOM 553 O TRP A 36 -4.180 0.170 6.931 1.00 0.00 O ATOM 554 CB TRP A 36 -7.113 0.188 5.413 1.00 0.00 C ATOM 555 CG TRP A 36 -8.351 -0.594 5.028 1.00 0.00 C ATOM 556 CD1 TRP A 36 -9.129 -1.374 5.892 1.00 0.00 C ATOM 557 CD2 TRP A 36 -8.905 -0.766 3.708 1.00 0.00 C ATOM 558 NE1 TRP A 36 -10.082 -2.001 5.172 1.00 0.00 N ATOM 559 CE2 TRP A 36 -9.976 -1.665 3.840 1.00 0.00 C ATOM 560 CE3 TRP A 36 -8.599 -0.253 2.476 1.00 0.00 C ATOM 561 CZ2 TRP A 36 -10.697 -2.037 2.750 1.00 0.00 C ATOM 562 CZ3 TRP A 36 -9.336 -0.624 1.349 1.00 0.00 C ATOM 563 CH2 TRP A 36 -10.394 -1.525 1.488 1.00 0.00 C ATOM 0 H TRP A 36 -5.906 -1.419 7.472 1.00 0.00 H new ATOM 0 HA TRP A 36 -5.749 -1.243 4.521 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -7.267 0.670 6.379 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -6.936 0.981 4.686 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -8.989 -1.460 6.959 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -10.782 -2.634 5.559 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.781 0.445 2.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -11.513 -2.736 2.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -9.090 -0.218 0.379 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -10.973 -1.823 0.626 1.00 0.00 H new ATOM 574 N TYR A 37 -3.994 0.633 4.708 1.00 0.00 N ATOM 575 CA TYR A 37 -2.810 1.510 4.828 1.00 0.00 C ATOM 576 C TYR A 37 -3.085 2.758 4.007 1.00 0.00 C ATOM 577 O TYR A 37 -3.834 2.713 3.044 1.00 0.00 O ATOM 578 CB TYR A 37 -1.523 0.919 4.175 1.00 0.00 C ATOM 579 CG TYR A 37 -1.014 -0.273 4.896 1.00 0.00 C ATOM 580 CD1 TYR A 37 -0.731 -0.131 6.232 1.00 0.00 C ATOM 581 CD2 TYR A 37 -0.825 -1.497 4.281 1.00 0.00 C ATOM 582 CE1 TYR A 37 -0.308 -1.199 6.996 1.00 0.00 C ATOM 583 CE2 TYR A 37 -0.380 -2.584 5.018 1.00 0.00 C ATOM 584 CZ TYR A 37 -0.129 -2.466 6.396 1.00 0.00 C ATOM 585 OH TYR A 37 0.242 -3.615 7.104 1.00 0.00 O ATOM 0 H TYR A 37 -4.307 0.486 3.748 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.649 1.664 5.895 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.736 0.650 3.140 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.747 1.684 4.152 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.842 0.838 6.695 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -1.024 -1.607 3.225 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.114 -1.067 8.050 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.224 -3.533 4.527 1.00 0.00 H new ATOM 0 HH TYR A 37 0.794 -3.361 7.873 1.00 0.00 H new ATOM 595 N LYS A 38 -2.456 3.874 4.447 1.00 0.00 N ATOM 596 CA LYS A 38 -2.613 5.130 3.725 1.00 0.00 C ATOM 597 C LYS A 38 -1.335 5.268 2.890 1.00 0.00 C ATOM 598 O LYS A 38 -0.239 5.242 3.436 1.00 0.00 O ATOM 599 CB LYS A 38 -2.854 6.292 4.701 1.00 0.00 C ATOM 600 CG LYS A 38 -3.243 7.571 3.948 1.00 0.00 C ATOM 601 CD LYS A 38 -3.850 8.661 4.840 1.00 0.00 C ATOM 602 CE LYS A 38 -4.897 9.488 4.087 1.00 0.00 C ATOM 603 NZ LYS A 38 -5.146 10.790 4.695 1.00 0.00 N ATOM 0 H LYS A 38 -1.857 3.919 5.272 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.486 5.147 3.073 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -3.644 6.024 5.403 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.953 6.471 5.288 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.358 7.972 3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.958 7.316 3.166 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -4.309 8.202 5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.059 9.317 5.203 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -4.566 9.632 3.058 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.832 8.929 4.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.862 11.301 4.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.490 10.659 5.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.264 11.340 4.711 1.00 0.00 H new ATOM 617 N ALA A 39 -1.520 5.380 1.557 1.00 0.00 N ATOM 618 CA ALA A 39 -0.345 5.464 0.688 1.00 0.00 C ATOM 619 C ALA A 39 -0.532 6.398 -0.504 1.00 0.00 C ATOM 620 O ALA A 39 -1.643 6.825 -0.798 1.00 0.00 O ATOM 621 CB ALA A 39 -0.010 4.049 0.208 1.00 0.00 C ATOM 0 H ALA A 39 -2.424 5.412 1.086 1.00 0.00 H new ATOM 0 HA ALA A 39 0.473 5.892 1.268 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.864 4.083 -0.443 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.202 3.414 1.068 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.857 3.642 -0.343 1.00 0.00 H new ATOM 627 N GLU A 40 0.628 6.682 -1.171 1.00 0.00 N ATOM 628 CA GLU A 40 0.601 7.557 -2.339 1.00 0.00 C ATOM 629 C GLU A 40 0.918 6.777 -3.622 1.00 0.00 C ATOM 630 O GLU A 40 1.846 5.976 -3.701 1.00 0.00 O ATOM 631 CB GLU A 40 1.588 8.722 -2.159 1.00 0.00 C ATOM 632 CG GLU A 40 1.195 9.980 -2.954 1.00 0.00 C ATOM 633 CD GLU A 40 2.141 11.152 -2.633 1.00 0.00 C ATOM 634 OE1 GLU A 40 3.169 11.291 -3.298 1.00 0.00 O ATOM 635 OE2 GLU A 40 1.839 11.915 -1.714 1.00 0.00 O ATOM 0 H GLU A 40 1.549 6.324 -0.917 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.406 7.963 -2.433 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.652 8.975 -1.101 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.581 8.399 -2.471 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.226 9.764 -4.022 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.169 10.260 -2.715 1.00 0.00 H new ATOM 642 N LEU A 41 0.064 7.112 -4.605 1.00 0.00 N ATOM 643 CA LEU A 41 0.101 6.600 -5.972 1.00 0.00 C ATOM 644 C LEU A 41 -0.697 7.427 -6.960 1.00 0.00 C ATOM 645 O LEU A 41 -1.793 7.900 -6.687 1.00 0.00 O ATOM 646 CB LEU A 41 -0.665 5.273 -6.075 1.00 0.00 C ATOM 647 CG LEU A 41 0.091 3.978 -5.851 1.00 0.00 C ATOM 648 CD1 LEU A 41 -0.967 2.884 -5.863 1.00 0.00 C ATOM 649 CD2 LEU A 41 1.031 3.793 -7.049 1.00 0.00 C ATOM 0 H LEU A 41 -0.698 7.773 -4.455 1.00 0.00 H new ATOM 0 HA LEU A 41 1.168 6.567 -6.193 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.483 5.307 -5.356 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.114 5.226 -7.067 1.00 0.00 H new ATOM 0 HG LEU A 41 0.666 3.963 -4.925 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.491 1.916 -5.706 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.689 3.067 -5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.480 2.885 -6.825 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.597 2.869 -6.928 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.445 3.742 -7.967 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.720 4.636 -7.104 1.00 0.00 H new ATOM 661 N ASN A 42 -0.075 7.463 -8.156 1.00 0.00 N ATOM 662 CA ASN A 42 -0.767 8.026 -9.302 1.00 0.00 C ATOM 663 C ASN A 42 -1.224 9.498 -9.148 1.00 0.00 C ATOM 664 O ASN A 42 -2.234 9.909 -9.708 1.00 0.00 O ATOM 665 CB ASN A 42 -1.903 6.998 -9.569 1.00 0.00 C ATOM 666 CG ASN A 42 -2.017 6.591 -11.029 1.00 0.00 C ATOM 667 OD1 ASN A 42 -2.617 7.248 -11.867 1.00 0.00 O ATOM 668 ND2 ASN A 42 -1.377 5.430 -11.242 1.00 0.00 N ATOM 0 H ASN A 42 0.868 7.120 -8.338 1.00 0.00 H new ATOM 0 HA ASN A 42 -0.108 8.144 -10.162 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.728 6.108 -8.964 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -2.852 7.423 -9.243 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.363 5.019 -12.175 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -0.904 4.959 -10.470 1.00 0.00 H new ATOM 675 N GLY A 43 -0.443 10.244 -8.334 1.00 0.00 N ATOM 676 CA GLY A 43 -0.765 11.650 -8.076 1.00 0.00 C ATOM 677 C GLY A 43 -1.944 11.858 -7.099 1.00 0.00 C ATOM 678 O GLY A 43 -2.557 12.918 -7.066 1.00 0.00 O ATOM 0 H GLY A 43 0.392 9.900 -7.859 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.118 12.146 -7.674 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.001 12.137 -9.022 1.00 0.00 H new ATOM 682 N LYS A 44 -2.230 10.771 -6.341 1.00 0.00 N ATOM 683 CA LYS A 44 -3.288 10.709 -5.340 1.00 0.00 C ATOM 684 C LYS A 44 -2.776 9.956 -4.105 1.00 0.00 C ATOM 685 O LYS A 44 -1.713 9.352 -4.103 1.00 0.00 O ATOM 686 CB LYS A 44 -4.530 10.025 -5.939 1.00 0.00 C ATOM 687 CG LYS A 44 -5.392 11.020 -6.720 1.00 0.00 C ATOM 688 CD LYS A 44 -6.589 10.357 -7.418 1.00 0.00 C ATOM 689 CE LYS A 44 -7.894 10.481 -6.622 1.00 0.00 C ATOM 690 NZ LYS A 44 -9.064 10.157 -7.433 1.00 0.00 N ATOM 0 H LYS A 44 -1.709 9.898 -6.422 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.573 11.716 -5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.219 9.215 -6.598 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.121 9.577 -5.141 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -5.756 11.790 -6.039 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.774 11.520 -7.466 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -6.725 10.809 -8.400 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.368 9.302 -7.581 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.856 9.816 -5.759 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.989 11.497 -6.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.924 10.254 -6.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.116 10.807 -8.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -8.987 9.179 -7.778 1.00 0.00 H new ATOM 704 N ASP A 45 -3.639 10.025 -3.075 1.00 0.00 N ATOM 705 CA ASP A 45 -3.381 9.390 -1.790 1.00 0.00 C ATOM 706 C ASP A 45 -4.724 8.841 -1.241 1.00 0.00 C ATOM 707 O ASP A 45 -5.762 9.485 -1.355 1.00 0.00 O ATOM 708 CB ASP A 45 -2.776 10.437 -0.836 1.00 0.00 C ATOM 709 CG ASP A 45 -1.886 9.809 0.253 1.00 0.00 C ATOM 710 OD1 ASP A 45 -0.722 9.524 -0.024 1.00 0.00 O ATOM 711 OD2 ASP A 45 -2.361 9.623 1.375 1.00 0.00 O ATOM 0 H ASP A 45 -4.528 10.523 -3.119 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.676 8.564 -1.889 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -2.187 11.150 -1.413 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -3.581 10.998 -0.362 1.00 0.00 H new ATOM 716 N GLY A 46 -4.656 7.632 -0.647 1.00 0.00 N ATOM 717 CA GLY A 46 -5.882 7.037 -0.104 1.00 0.00 C ATOM 718 C GLY A 46 -5.630 5.680 0.549 1.00 0.00 C ATOM 719 O GLY A 46 -4.525 5.154 0.537 1.00 0.00 O ATOM 0 H GLY A 46 -3.808 7.076 -0.536 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -6.318 7.715 0.630 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.612 6.922 -0.905 1.00 0.00 H new ATOM 723 N PHE A 47 -6.736 5.141 1.105 1.00 0.00 N ATOM 724 CA PHE A 47 -6.658 3.839 1.755 1.00 0.00 C ATOM 725 C PHE A 47 -6.638 2.718 0.698 1.00 0.00 C ATOM 726 O PHE A 47 -7.245 2.803 -0.362 1.00 0.00 O ATOM 727 CB PHE A 47 -7.857 3.663 2.698 1.00 0.00 C ATOM 728 CG PHE A 47 -7.793 4.638 3.832 1.00 0.00 C ATOM 729 CD1 PHE A 47 -6.916 4.440 4.888 1.00 0.00 C ATOM 730 CD2 PHE A 47 -8.607 5.755 3.841 1.00 0.00 C ATOM 731 CE1 PHE A 47 -6.851 5.346 5.934 1.00 0.00 C ATOM 732 CE2 PHE A 47 -8.542 6.675 4.869 1.00 0.00 C ATOM 733 CZ PHE A 47 -7.665 6.469 5.920 1.00 0.00 C ATOM 0 H PHE A 47 -7.658 5.578 1.113 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.737 3.782 2.336 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -8.785 3.805 2.143 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -7.871 2.645 3.088 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -6.277 3.570 4.895 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -9.305 5.911 3.032 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -6.170 5.179 6.756 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -9.173 7.552 4.853 1.00 0.00 H new ATOM 0 HZ PHE A 47 -7.615 7.183 6.729 1.00 0.00 H new ATOM 743 N ILE A 48 -5.877 1.673 1.085 1.00 0.00 N ATOM 744 CA ILE A 48 -5.681 0.469 0.283 1.00 0.00 C ATOM 745 C ILE A 48 -5.663 -0.733 1.246 1.00 0.00 C ATOM 746 O ILE A 48 -5.115 -0.613 2.333 1.00 0.00 O ATOM 747 CB ILE A 48 -4.345 0.575 -0.481 1.00 0.00 C ATOM 748 CG1 ILE A 48 -3.139 0.944 0.429 1.00 0.00 C ATOM 749 CG2 ILE A 48 -4.467 1.579 -1.645 1.00 0.00 C ATOM 750 CD1 ILE A 48 -1.870 0.142 0.132 1.00 0.00 C ATOM 0 H ILE A 48 -5.380 1.651 1.975 1.00 0.00 H new ATOM 0 HA ILE A 48 -6.481 0.347 -0.448 1.00 0.00 H new ATOM 0 HB ILE A 48 -4.139 -0.420 -0.876 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -2.921 2.006 0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -3.421 0.787 1.470 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.515 1.641 -2.173 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.243 1.245 -2.334 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.729 2.561 -1.252 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -1.074 0.457 0.807 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -2.069 -0.920 0.275 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -1.562 0.317 -0.899 1.00 0.00 H new ATOM 762 N PRO A 49 -6.205 -1.921 0.835 1.00 0.00 N ATOM 763 CA PRO A 49 -6.243 -3.057 1.755 1.00 0.00 C ATOM 764 C PRO A 49 -4.916 -3.801 1.962 1.00 0.00 C ATOM 765 O PRO A 49 -4.150 -4.015 1.034 1.00 0.00 O ATOM 766 CB PRO A 49 -7.304 -3.991 1.189 1.00 0.00 C ATOM 767 CG PRO A 49 -7.504 -3.594 -0.275 1.00 0.00 C ATOM 768 CD PRO A 49 -6.836 -2.235 -0.469 1.00 0.00 C ATOM 0 HA PRO A 49 -6.466 -2.686 2.755 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.986 -5.031 1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -8.237 -3.900 1.746 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.063 -4.338 -0.939 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -8.565 -3.539 -0.517 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.094 -2.271 -1.267 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -7.565 -1.474 -0.747 1.00 0.00 H new ATOM 776 N LYS A 50 -4.809 -4.345 3.196 1.00 0.00 N ATOM 777 CA LYS A 50 -3.605 -5.080 3.575 1.00 0.00 C ATOM 778 C LYS A 50 -3.480 -6.395 2.791 1.00 0.00 C ATOM 779 O LYS A 50 -2.433 -6.641 2.214 1.00 0.00 O ATOM 780 CB LYS A 50 -3.776 -5.516 5.047 1.00 0.00 C ATOM 781 CG LYS A 50 -3.095 -4.567 6.022 1.00 0.00 C ATOM 782 CD LYS A 50 -3.368 -4.916 7.493 1.00 0.00 C ATOM 783 CE LYS A 50 -2.164 -5.464 8.264 1.00 0.00 C ATOM 784 NZ LYS A 50 -1.579 -4.452 9.122 1.00 0.00 N ATOM 0 H LYS A 50 -5.525 -4.286 3.920 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.743 -4.439 3.390 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.838 -5.573 5.284 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -3.366 -6.518 5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.020 -4.583 5.844 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -3.435 -3.550 5.827 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -3.729 -4.022 8.001 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.171 -5.652 7.533 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.474 -6.318 8.866 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.413 -5.825 7.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.153 -4.907 9.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.846 -3.934 8.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.318 -3.789 9.430 1.00 0.00 H new ATOM 798 N ASN A 51 -4.562 -7.201 2.745 1.00 0.00 N ATOM 799 CA ASN A 51 -4.424 -8.472 2.000 1.00 0.00 C ATOM 800 C ASN A 51 -4.199 -8.340 0.463 1.00 0.00 C ATOM 801 O ASN A 51 -3.868 -9.332 -0.174 1.00 0.00 O ATOM 802 CB ASN A 51 -5.511 -9.502 2.360 1.00 0.00 C ATOM 803 CG ASN A 51 -6.945 -8.963 2.430 1.00 0.00 C ATOM 804 OD1 ASN A 51 -7.522 -8.834 3.500 1.00 0.00 O ATOM 805 ND2 ASN A 51 -7.497 -8.679 1.249 1.00 0.00 N ATOM 0 H ASN A 51 -5.469 -7.020 3.175 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.475 -8.870 2.360 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -5.481 -10.306 1.625 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -5.261 -9.943 3.325 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -8.455 -8.332 1.204 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -6.961 -8.809 0.391 1.00 0.00 H new ATOM 812 N TYR A 52 -4.306 -7.100 -0.081 1.00 0.00 N ATOM 813 CA TYR A 52 -4.054 -6.873 -1.513 1.00 0.00 C ATOM 814 C TYR A 52 -2.594 -6.467 -1.798 1.00 0.00 C ATOM 815 O TYR A 52 -2.219 -6.432 -2.957 1.00 0.00 O ATOM 816 CB TYR A 52 -5.010 -5.833 -2.097 1.00 0.00 C ATOM 817 CG TYR A 52 -6.281 -6.493 -2.543 1.00 0.00 C ATOM 818 CD1 TYR A 52 -7.135 -7.157 -1.675 1.00 0.00 C ATOM 819 CD2 TYR A 52 -6.636 -6.437 -3.876 1.00 0.00 C ATOM 820 CE1 TYR A 52 -8.315 -7.742 -2.127 1.00 0.00 C ATOM 821 CE2 TYR A 52 -7.795 -7.033 -4.352 1.00 0.00 C ATOM 822 CZ TYR A 52 -8.671 -7.691 -3.477 1.00 0.00 C ATOM 823 OH TYR A 52 -9.850 -8.322 -3.888 1.00 0.00 O ATOM 0 H TYR A 52 -4.560 -6.263 0.444 1.00 0.00 H new ATOM 0 HA TYR A 52 -4.236 -7.829 -2.005 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -5.230 -5.070 -1.350 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.539 -5.327 -2.940 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -6.880 -7.222 -0.628 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -5.993 -5.914 -4.568 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -8.964 -8.242 -1.424 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -8.025 -6.990 -5.406 1.00 0.00 H new ATOM 0 HH TYR A 52 -10.106 -9.000 -3.228 1.00 0.00 H new ATOM 833 N ILE A 53 -1.812 -6.147 -0.738 1.00 0.00 N ATOM 834 CA ILE A 53 -0.388 -5.779 -0.938 1.00 0.00 C ATOM 835 C ILE A 53 0.490 -6.649 -0.001 1.00 0.00 C ATOM 836 O ILE A 53 0.012 -7.335 0.896 1.00 0.00 O ATOM 837 CB ILE A 53 -0.098 -4.238 -0.793 1.00 0.00 C ATOM 838 CG1 ILE A 53 1.166 -3.838 0.024 1.00 0.00 C ATOM 839 CG2 ILE A 53 -1.307 -3.428 -0.327 1.00 0.00 C ATOM 840 CD1 ILE A 53 1.268 -2.382 0.409 1.00 0.00 C ATOM 0 H ILE A 53 -2.128 -6.135 0.232 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.127 -5.991 -1.975 1.00 0.00 H new ATOM 0 HB ILE A 53 0.131 -3.970 -1.824 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.191 -4.437 0.934 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.049 -4.103 -0.557 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.032 -2.376 -0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.119 -3.539 -1.046 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.634 -3.790 0.648 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.186 -2.218 0.974 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.282 -1.768 -0.491 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.410 -2.107 1.023 1.00 0.00 H new ATOM 852 N GLU A 54 1.809 -6.519 -0.277 1.00 0.00 N ATOM 853 CA GLU A 54 2.910 -7.149 0.432 1.00 0.00 C ATOM 854 C GLU A 54 3.855 -5.981 0.761 1.00 0.00 C ATOM 855 O GLU A 54 4.149 -5.118 -0.057 1.00 0.00 O ATOM 856 CB GLU A 54 3.642 -8.130 -0.501 1.00 0.00 C ATOM 857 CG GLU A 54 4.949 -8.729 0.073 1.00 0.00 C ATOM 858 CD GLU A 54 5.879 -9.260 -1.035 1.00 0.00 C ATOM 859 OE1 GLU A 54 5.472 -10.155 -1.775 1.00 0.00 O ATOM 860 OE2 GLU A 54 7.005 -8.770 -1.146 1.00 0.00 O ATOM 0 H GLU A 54 2.135 -5.935 -1.047 1.00 0.00 H new ATOM 0 HA GLU A 54 2.578 -7.703 1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.964 -8.947 -0.748 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.875 -7.616 -1.433 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.473 -7.968 0.651 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.705 -9.539 0.760 1.00 0.00 H new ATOM 867 N MET A 55 4.267 -6.000 2.036 1.00 0.00 N ATOM 868 CA MET A 55 5.159 -4.981 2.566 1.00 0.00 C ATOM 869 C MET A 55 6.623 -5.328 2.278 1.00 0.00 C ATOM 870 O MET A 55 6.993 -6.436 1.911 1.00 0.00 O ATOM 871 CB MET A 55 4.963 -4.764 4.069 1.00 0.00 C ATOM 872 CG MET A 55 3.520 -4.892 4.552 1.00 0.00 C ATOM 873 SD MET A 55 3.137 -6.614 4.934 1.00 0.00 S ATOM 874 CE MET A 55 1.368 -6.440 5.191 1.00 0.00 C ATOM 0 H MET A 55 3.993 -6.713 2.712 1.00 0.00 H new ATOM 0 HA MET A 55 4.905 -4.051 2.058 1.00 0.00 H new ATOM 0 HB2 MET A 55 5.577 -5.485 4.609 1.00 0.00 H new ATOM 0 HB3 MET A 55 5.332 -3.772 4.330 1.00 0.00 H new ATOM 0 HG2 MET A 55 3.370 -4.274 5.437 1.00 0.00 H new ATOM 0 HG3 MET A 55 2.839 -4.522 3.786 1.00 0.00 H new ATOM 0 HE1 MET A 55 0.939 -7.411 5.441 1.00 0.00 H new ATOM 0 HE2 MET A 55 1.186 -5.742 6.008 1.00 0.00 H new ATOM 0 HE3 MET A 55 0.903 -6.062 4.280 1.00 0.00 H new ATOM 943 N PRO B 2 -8.435 -12.785 -6.678 1.00 0.00 N ATOM 944 CA PRO B 2 -8.039 -12.119 -5.460 1.00 0.00 C ATOM 945 C PRO B 2 -8.917 -12.358 -4.201 1.00 0.00 C ATOM 946 O PRO B 2 -10.078 -12.748 -4.279 1.00 0.00 O ATOM 947 CB PRO B 2 -8.010 -10.624 -5.782 1.00 0.00 C ATOM 948 CG PRO B 2 -8.426 -10.446 -7.243 1.00 0.00 C ATOM 949 CD PRO B 2 -8.720 -11.848 -7.782 1.00 0.00 C ATOM 0 HA PRO B 2 -7.077 -12.544 -5.174 1.00 0.00 H new ATOM 0 HB2 PRO B 2 -8.687 -10.079 -5.124 1.00 0.00 H new ATOM 0 HB3 PRO B 2 -7.012 -10.218 -5.618 1.00 0.00 H new ATOM 0 HG2 PRO B 2 -9.306 -9.807 -7.321 1.00 0.00 H new ATOM 0 HG3 PRO B 2 -7.633 -9.968 -7.817 1.00 0.00 H new ATOM 0 HD2 PRO B 2 -9.758 -11.931 -8.104 1.00 0.00 H new ATOM 0 HD3 PRO B 2 -8.099 -12.069 -8.650 1.00 0.00 H new ATOM 957 N PRO B 3 -8.262 -12.075 -3.026 1.00 0.00 N ATOM 958 CA PRO B 3 -8.879 -12.154 -1.691 1.00 0.00 C ATOM 959 C PRO B 3 -10.114 -11.262 -1.435 1.00 0.00 C ATOM 960 O PRO B 3 -10.318 -10.244 -2.079 1.00 0.00 O ATOM 961 CB PRO B 3 -7.792 -11.554 -0.764 1.00 0.00 C ATOM 962 CG PRO B 3 -6.456 -11.717 -1.482 1.00 0.00 C ATOM 963 CD PRO B 3 -6.810 -11.818 -2.961 1.00 0.00 C ATOM 0 HA PRO B 3 -9.204 -13.184 -1.547 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -7.995 -10.503 -0.561 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -7.779 -12.067 0.197 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -5.800 -10.868 -1.291 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -5.931 -12.609 -1.140 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -6.555 -10.897 -3.485 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -6.252 -12.622 -3.440 1.00 0.00 H new ATOM 971 N PRO B 4 -10.899 -11.649 -0.384 1.00 0.00 N ATOM 972 CA PRO B 4 -12.045 -10.840 0.052 1.00 0.00 C ATOM 973 C PRO B 4 -11.464 -9.652 0.824 1.00 0.00 C ATOM 974 O PRO B 4 -10.806 -9.805 1.846 1.00 0.00 O ATOM 975 CB PRO B 4 -12.819 -11.772 0.998 1.00 0.00 C ATOM 976 CG PRO B 4 -11.809 -12.826 1.475 1.00 0.00 C ATOM 977 CD PRO B 4 -10.708 -12.868 0.411 1.00 0.00 C ATOM 0 HA PRO B 4 -12.684 -10.469 -0.749 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -13.231 -11.217 1.841 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.658 -12.240 0.484 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -11.400 -12.561 2.450 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -12.284 -13.801 1.583 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -9.719 -12.890 0.868 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -10.793 -13.760 -0.209 1.00 0.00 H new ATOM 985 N VAL B 5 -11.764 -8.465 0.266 1.00 0.00 N ATOM 986 CA VAL B 5 -11.258 -7.236 0.868 1.00 0.00 C ATOM 987 C VAL B 5 -11.833 -7.077 2.286 1.00 0.00 C ATOM 988 O VAL B 5 -12.938 -7.530 2.563 1.00 0.00 O ATOM 989 CB VAL B 5 -11.619 -6.023 0.028 1.00 0.00 C ATOM 990 CG1 VAL B 5 -10.772 -4.791 0.355 1.00 0.00 C ATOM 991 CG2 VAL B 5 -11.462 -6.229 -1.447 1.00 0.00 C ATOM 0 H VAL B 5 -12.334 -8.339 -0.571 1.00 0.00 H new ATOM 0 HA VAL B 5 -10.171 -7.304 0.918 1.00 0.00 H new ATOM 0 HB VAL B 5 -12.667 -5.870 0.283 1.00 0.00 H new ATOM 0 HG11 VAL B 5 -11.079 -3.959 -0.279 1.00 0.00 H new ATOM 0 HG12 VAL B 5 -10.912 -4.520 1.402 1.00 0.00 H new ATOM 0 HG13 VAL B 5 -9.720 -5.014 0.176 1.00 0.00 H new ATOM 0 HG21 VAL B 5 -11.740 -5.316 -1.974 1.00 0.00 H new ATOM 0 HG22 VAL B 5 -10.424 -6.476 -1.671 1.00 0.00 H new ATOM 0 HG23 VAL B 5 -12.107 -7.045 -1.771 1.00 0.00 H new ATOM 1001 N PRO B 6 -11.031 -6.466 3.197 1.00 0.00 N ATOM 1002 CA PRO B 6 -11.507 -6.246 4.553 1.00 0.00 C ATOM 1003 C PRO B 6 -12.666 -5.250 4.665 1.00 0.00 C ATOM 1004 O PRO B 6 -12.829 -4.364 3.835 1.00 0.00 O ATOM 1005 CB PRO B 6 -10.312 -5.609 5.273 1.00 0.00 C ATOM 1006 CG PRO B 6 -9.077 -5.821 4.404 1.00 0.00 C ATOM 1007 CD PRO B 6 -9.609 -6.146 3.018 1.00 0.00 C ATOM 0 HA PRO B 6 -11.869 -7.192 4.957 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -10.487 -4.545 5.436 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -10.171 -6.063 6.254 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -8.452 -4.928 4.385 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -8.461 -6.634 4.789 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -9.481 -5.300 2.342 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -9.071 -6.987 2.581 1.00 0.00 H new ATOM 1015 N PRO B 7 -13.429 -5.381 5.789 1.00 0.00 N ATOM 1016 CA PRO B 7 -14.500 -4.422 6.057 1.00 0.00 C ATOM 1017 C PRO B 7 -13.799 -3.075 6.351 1.00 0.00 C ATOM 1018 O PRO B 7 -12.999 -2.988 7.277 1.00 0.00 O ATOM 1019 CB PRO B 7 -15.184 -4.962 7.328 1.00 0.00 C ATOM 1020 CG PRO B 7 -14.239 -6.013 7.935 1.00 0.00 C ATOM 1021 CD PRO B 7 -13.249 -6.394 6.831 1.00 0.00 C ATOM 0 HA PRO B 7 -15.220 -4.291 5.250 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -15.371 -4.156 8.037 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -16.150 -5.405 7.087 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -13.717 -5.610 8.803 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -14.796 -6.886 8.275 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -12.225 -6.398 7.204 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -13.452 -7.394 6.448 1.00 0.00 H new ATOM 1029 N ARG B 8 -14.133 -2.051 5.525 1.00 0.00 N ATOM 1030 CA ARG B 8 -13.497 -0.737 5.698 1.00 0.00 C ATOM 1031 C ARG B 8 -14.267 0.109 6.713 1.00 0.00 C ATOM 1032 O ARG B 8 -15.058 0.980 6.375 1.00 0.00 O ATOM 1033 CB ARG B 8 -13.245 0.040 4.378 1.00 0.00 C ATOM 1034 CG ARG B 8 -13.666 -0.648 3.067 1.00 0.00 C ATOM 1035 CD ARG B 8 -15.054 -0.247 2.565 1.00 0.00 C ATOM 1036 NE ARG B 8 -15.049 1.182 2.274 1.00 0.00 N ATOM 1037 CZ ARG B 8 -16.123 1.839 1.810 1.00 0.00 C ATOM 1038 NH1 ARG B 8 -17.197 1.182 1.391 1.00 0.00 N ATOM 1039 NH2 ARG B 8 -16.092 3.161 1.768 1.00 0.00 N ATOM 0 H ARG B 8 -14.811 -2.111 4.765 1.00 0.00 H new ATOM 0 HA ARG B 8 -12.501 -0.943 6.090 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -13.768 0.994 4.442 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -12.180 0.264 4.315 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -12.932 -0.415 2.296 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -13.643 -1.728 3.213 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -15.311 -0.814 1.670 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -15.809 -0.477 3.317 1.00 0.00 H new ATOM 0 HE ARG B 8 -14.188 1.707 2.431 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -17.214 0.163 1.419 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -18.005 1.696 1.041 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -15.262 3.662 2.085 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -16.898 3.679 1.419 1.00 0.00 H new