USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 400 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 11 TYR OH : rot 180:sc= 1.06 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 173:sc= 1.29 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 38:sc= 0.061 USER MOD Single : A 10 SER OG : rot 123:sc= 1.12 USER MOD Single : A 12 MET CE :methyl 176:sc= 0 (180deg=-0.0121) USER MOD Single : A 13 THR OG1 : rot 157:sc= 0.798 USER MOD Single : A 14 CYS SG : rot -39:sc= -0.0306 USER MOD Single : A 15 SER OG : rot 32:sc= 0.721 USER MOD Single : A 17 TYR OH : rot 150:sc= -0.18 USER MOD Single : A 18 GLN : amide:sc= -1.01 K(o=-1,f=-4.4!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -5.15! C(o=-5.2!,f=-17!) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 41 SER OG : rot 20:sc= 0.614 USER MOD Single : A 45 TYR OH : rot -35:sc= -0.0181 USER MOD Single : A 57 SER OG : rot 170:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.0573 X(o=-0.057,f=-0.34) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 9 4.478 -2.508 7.854 1.00 0.00 N ATOM 77 CA THR A 9 3.468 -3.287 7.150 1.00 0.00 C ATOM 78 C THR A 9 3.873 -3.531 5.701 1.00 0.00 C ATOM 79 O THR A 9 4.331 -2.619 5.012 1.00 0.00 O ATOM 80 CB THR A 9 2.097 -2.585 7.177 1.00 0.00 C ATOM 81 OG1 THR A 9 1.681 -2.374 8.530 1.00 0.00 O ATOM 82 CG2 THR A 9 1.052 -3.411 6.442 1.00 0.00 C ATOM 0 HA THR A 9 3.389 -4.243 7.668 1.00 0.00 H new ATOM 0 HB THR A 9 2.196 -1.623 6.674 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.458 -2.138 9.078 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.092 -2.896 6.474 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.358 -3.544 5.404 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.957 -4.386 6.920 1.00 0.00 H new ATOM 90 N SER A 10 3.702 -4.767 5.243 1.00 0.00 N ATOM 91 CA SER A 10 4.053 -5.132 3.875 1.00 0.00 C ATOM 92 C SER A 10 2.805 -5.235 3.004 1.00 0.00 C ATOM 93 O SER A 10 1.794 -5.808 3.412 1.00 0.00 O ATOM 94 CB SER A 10 4.813 -6.459 3.858 1.00 0.00 C ATOM 95 OG SER A 10 3.977 -7.530 4.263 1.00 0.00 O ATOM 0 H SER A 10 3.322 -5.533 5.799 1.00 0.00 H new ATOM 0 HA SER A 10 4.694 -4.350 3.469 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.195 -6.650 2.855 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.676 -6.396 4.521 1.00 0.00 H new ATOM 0 HG SER A 10 3.956 -8.213 3.560 1.00 0.00 H new ATOM 101 N TYR A 11 2.884 -4.677 1.801 1.00 0.00 N ATOM 102 CA TYR A 11 1.761 -4.704 0.871 1.00 0.00 C ATOM 103 C TYR A 11 2.120 -5.478 -0.394 1.00 0.00 C ATOM 104 O TYR A 11 3.277 -5.837 -0.608 1.00 0.00 O ATOM 105 CB TYR A 11 1.338 -3.279 0.508 1.00 0.00 C ATOM 106 CG TYR A 11 0.800 -2.491 1.680 1.00 0.00 C ATOM 107 CD1 TYR A 11 1.612 -2.172 2.761 1.00 0.00 C ATOM 108 CD2 TYR A 11 -0.522 -2.063 1.706 1.00 0.00 C ATOM 109 CE1 TYR A 11 1.124 -1.452 3.834 1.00 0.00 C ATOM 110 CE2 TYR A 11 -1.019 -1.341 2.774 1.00 0.00 C ATOM 111 CZ TYR A 11 -0.192 -1.039 3.836 1.00 0.00 C ATOM 112 OH TYR A 11 -0.682 -0.321 4.903 1.00 0.00 O ATOM 0 H TYR A 11 3.714 -4.201 1.447 1.00 0.00 H new ATOM 0 HA TYR A 11 0.929 -5.209 1.360 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.194 -2.751 0.088 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.576 -3.322 -0.271 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.643 -2.493 2.762 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.172 -2.299 0.877 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.769 -1.214 4.667 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.049 -1.015 2.777 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.626 -0.107 4.747 1.00 0.00 H new ATOM 122 N MET A 12 1.118 -5.730 -1.230 1.00 0.00 N ATOM 123 CA MET A 12 1.326 -6.459 -2.475 1.00 0.00 C ATOM 124 C MET A 12 1.002 -5.581 -3.680 1.00 0.00 C ATOM 125 O MET A 12 -0.098 -5.038 -3.788 1.00 0.00 O ATOM 126 CB MET A 12 0.464 -7.722 -2.502 1.00 0.00 C ATOM 127 CG MET A 12 0.149 -8.213 -3.906 1.00 0.00 C ATOM 128 SD MET A 12 1.633 -8.528 -4.881 1.00 0.00 S ATOM 129 CE MET A 12 2.186 -10.074 -4.164 1.00 0.00 C ATOM 0 H MET A 12 0.154 -5.440 -1.067 1.00 0.00 H new ATOM 0 HA MET A 12 2.377 -6.745 -2.528 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.977 -8.514 -1.956 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.470 -7.526 -1.976 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.441 -9.128 -3.843 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.466 -7.472 -4.417 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.057 -10.437 -4.709 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.452 -9.916 -3.119 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.386 -10.811 -4.227 1.00 0.00 H new ATOM 139 N THR A 13 1.966 -5.446 -4.585 1.00 0.00 N ATOM 140 CA THR A 13 1.784 -4.634 -5.781 1.00 0.00 C ATOM 141 C THR A 13 0.832 -5.307 -6.763 1.00 0.00 C ATOM 142 O THR A 13 1.033 -6.461 -7.146 1.00 0.00 O ATOM 143 CB THR A 13 3.126 -4.364 -6.488 1.00 0.00 C ATOM 144 OG1 THR A 13 3.577 -5.550 -7.152 1.00 0.00 O ATOM 145 CG2 THR A 13 4.179 -3.903 -5.491 1.00 0.00 C ATOM 0 H THR A 13 2.882 -5.889 -4.512 1.00 0.00 H new ATOM 0 HA THR A 13 1.356 -3.686 -5.456 1.00 0.00 H new ATOM 0 HB THR A 13 2.973 -3.573 -7.222 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.197 -5.307 -7.871 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.118 -3.718 -6.013 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.846 -2.984 -5.008 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.329 -4.675 -4.737 1.00 0.00 H new ATOM 153 N CYS A 14 -0.204 -4.581 -7.168 1.00 0.00 N ATOM 154 CA CYS A 14 -1.188 -5.109 -8.107 1.00 0.00 C ATOM 155 C CYS A 14 -0.885 -4.648 -9.529 1.00 0.00 C ATOM 156 O CYS A 14 -1.594 -5.001 -10.471 1.00 0.00 O ATOM 157 CB CYS A 14 -2.596 -4.669 -7.704 1.00 0.00 C ATOM 158 SG CYS A 14 -3.919 -5.620 -8.487 1.00 0.00 S ATOM 0 H CYS A 14 -0.385 -3.625 -6.861 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.134 -6.197 -8.078 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.695 -4.752 -6.622 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.722 -3.616 -7.956 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.605 -5.863 -9.725 1.00 0.00 H new ATOM 164 N SER A 15 0.172 -3.855 -9.676 1.00 0.00 N ATOM 165 CA SER A 15 0.565 -3.340 -10.982 1.00 0.00 C ATOM 166 C SER A 15 2.026 -2.899 -10.975 1.00 0.00 C ATOM 167 O SER A 15 2.568 -2.527 -9.935 1.00 0.00 O ATOM 168 CB SER A 15 -0.332 -2.167 -11.383 1.00 0.00 C ATOM 169 OG SER A 15 -1.509 -2.622 -12.027 1.00 0.00 O ATOM 0 H SER A 15 0.771 -3.556 -8.907 1.00 0.00 H new ATOM 0 HA SER A 15 0.449 -4.142 -11.711 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.598 -1.590 -10.498 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.214 -1.498 -12.048 1.00 0.00 H new ATOM 0 HG SER A 15 -1.764 -3.496 -11.663 1.00 0.00 H new ATOM 175 N ALA A 16 2.657 -2.945 -12.144 1.00 0.00 N ATOM 176 CA ALA A 16 4.053 -2.548 -12.274 1.00 0.00 C ATOM 177 C ALA A 16 4.197 -1.031 -12.256 1.00 0.00 C ATOM 178 O ALA A 16 3.743 -0.343 -13.171 1.00 0.00 O ATOM 179 CB ALA A 16 4.648 -3.122 -13.551 1.00 0.00 C ATOM 0 H ALA A 16 2.223 -3.253 -13.014 1.00 0.00 H new ATOM 0 HA ALA A 16 4.599 -2.948 -11.420 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.691 -2.817 -13.635 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.589 -4.210 -13.523 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.091 -2.750 -14.411 1.00 0.00 H new ATOM 185 N TYR A 17 4.831 -0.514 -11.209 1.00 0.00 N ATOM 186 CA TYR A 17 5.032 0.924 -11.070 1.00 0.00 C ATOM 187 C TYR A 17 6.400 1.337 -11.605 1.00 0.00 C ATOM 188 O TYR A 17 7.376 0.597 -11.480 1.00 0.00 O ATOM 189 CB TYR A 17 4.898 1.340 -9.605 1.00 0.00 C ATOM 190 CG TYR A 17 5.590 2.645 -9.280 1.00 0.00 C ATOM 191 CD1 TYR A 17 6.967 2.700 -9.106 1.00 0.00 C ATOM 192 CD2 TYR A 17 4.865 3.823 -9.148 1.00 0.00 C ATOM 193 CE1 TYR A 17 7.602 3.890 -8.808 1.00 0.00 C ATOM 194 CE2 TYR A 17 5.493 5.018 -8.852 1.00 0.00 C ATOM 195 CZ TYR A 17 6.861 5.046 -8.683 1.00 0.00 C ATOM 196 OH TYR A 17 7.491 6.234 -8.388 1.00 0.00 O ATOM 0 H TYR A 17 5.215 -1.069 -10.444 1.00 0.00 H new ATOM 0 HA TYR A 17 4.265 1.431 -11.656 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.840 1.428 -9.356 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.310 0.553 -8.973 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.551 1.797 -9.205 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.793 3.804 -9.279 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.673 3.915 -8.674 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.915 5.925 -8.754 1.00 0.00 H new ATOM 0 HH TYR A 17 6.990 6.977 -8.784 1.00 0.00 H new ATOM 206 N GLN A 18 6.462 2.523 -12.200 1.00 0.00 N ATOM 207 CA GLN A 18 7.710 3.036 -12.754 1.00 0.00 C ATOM 208 C GLN A 18 8.322 4.087 -11.835 1.00 0.00 C ATOM 209 O GLN A 18 7.608 4.843 -11.176 1.00 0.00 O ATOM 210 CB GLN A 18 7.469 3.632 -14.142 1.00 0.00 C ATOM 211 CG GLN A 18 8.727 3.724 -14.991 1.00 0.00 C ATOM 212 CD GLN A 18 9.283 2.363 -15.360 1.00 0.00 C ATOM 213 OE1 GLN A 18 8.848 1.338 -14.833 1.00 0.00 O ATOM 214 NE2 GLN A 18 10.250 2.345 -16.270 1.00 0.00 N ATOM 0 H GLN A 18 5.663 3.147 -12.311 1.00 0.00 H new ATOM 0 HA GLN A 18 8.409 2.204 -12.840 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.731 3.025 -14.666 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.042 4.629 -14.031 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.506 4.281 -15.902 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.486 4.288 -14.449 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.580 3.218 -16.681 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.663 1.458 -16.558 1.00 0.00 H new ATOM 223 N LYS A 19 9.650 4.130 -11.795 1.00 0.00 N ATOM 224 CA LYS A 19 10.360 5.089 -10.958 1.00 0.00 C ATOM 225 C LYS A 19 10.564 6.409 -11.695 1.00 0.00 C ATOM 226 O LYS A 19 10.914 6.425 -12.875 1.00 0.00 O ATOM 227 CB LYS A 19 11.713 4.518 -10.528 1.00 0.00 C ATOM 228 CG LYS A 19 12.696 4.355 -11.674 1.00 0.00 C ATOM 229 CD LYS A 19 14.092 4.030 -11.170 1.00 0.00 C ATOM 230 CE LYS A 19 14.833 5.284 -10.733 1.00 0.00 C ATOM 231 NZ LYS A 19 15.557 5.923 -11.866 1.00 0.00 N ATOM 0 H LYS A 19 10.256 3.511 -12.333 1.00 0.00 H new ATOM 0 HA LYS A 19 9.754 5.278 -10.072 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.151 5.173 -9.775 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.555 3.549 -10.055 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.354 3.561 -12.338 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.725 5.272 -12.263 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.025 3.335 -10.333 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.656 3.528 -11.956 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.125 5.995 -10.308 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.542 5.031 -9.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.049 6.774 -11.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.251 5.254 -12.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.877 6.188 -12.607 1.00 0.00 H new ATOM 245 N VAL A 20 10.345 7.515 -10.991 1.00 0.00 N ATOM 246 CA VAL A 20 10.507 8.840 -11.579 1.00 0.00 C ATOM 247 C VAL A 20 11.931 9.352 -11.394 1.00 0.00 C ATOM 248 O VAL A 20 12.485 10.005 -12.277 1.00 0.00 O ATOM 249 CB VAL A 20 9.525 9.852 -10.960 1.00 0.00 C ATOM 250 CG1 VAL A 20 8.093 9.510 -11.344 1.00 0.00 C ATOM 251 CG2 VAL A 20 9.685 9.894 -9.448 1.00 0.00 C ATOM 0 H VAL A 20 10.055 7.520 -10.013 1.00 0.00 H new ATOM 0 HA VAL A 20 10.294 8.743 -12.644 1.00 0.00 H new ATOM 0 HB VAL A 20 9.755 10.842 -11.354 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.413 10.236 -10.898 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.991 9.537 -12.429 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.847 8.512 -10.981 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.983 10.614 -9.028 1.00 0.00 H new ATOM 0 HG22 VAL A 20 9.483 8.906 -9.033 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.703 10.191 -9.198 1.00 0.00 H new ATOM 261 N GLN A 21 12.518 9.050 -10.240 1.00 0.00 N ATOM 262 CA GLN A 21 13.878 9.481 -9.939 1.00 0.00 C ATOM 263 C GLN A 21 14.647 8.384 -9.209 1.00 0.00 C ATOM 264 O GLN A 21 14.053 7.511 -8.577 1.00 0.00 O ATOM 265 CB GLN A 21 13.857 10.755 -9.093 1.00 0.00 C ATOM 266 CG GLN A 21 12.896 11.813 -9.611 1.00 0.00 C ATOM 267 CD GLN A 21 13.355 13.223 -9.293 1.00 0.00 C ATOM 268 OE1 GLN A 21 12.843 13.862 -8.372 1.00 0.00 O ATOM 269 NE2 GLN A 21 14.324 13.717 -10.054 1.00 0.00 N ATOM 0 H GLN A 21 12.073 8.509 -9.499 1.00 0.00 H new ATOM 0 HA GLN A 21 14.384 9.689 -10.882 1.00 0.00 H new ATOM 0 HB2 GLN A 21 13.584 10.497 -8.070 1.00 0.00 H new ATOM 0 HB3 GLN A 21 14.862 11.175 -9.058 1.00 0.00 H new ATOM 0 HG2 GLN A 21 12.789 11.704 -10.690 1.00 0.00 H new ATOM 0 HG3 GLN A 21 11.911 11.648 -9.175 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.720 13.153 -10.806 1.00 0.00 H new ATOM 0 HE22 GLN A 21 14.673 14.661 -9.887 1.00 0.00 H new ATOM 278 N ASP A 22 15.971 8.436 -9.302 1.00 0.00 N ATOM 279 CA ASP A 22 16.822 7.448 -8.649 1.00 0.00 C ATOM 280 C ASP A 22 16.280 7.090 -7.269 1.00 0.00 C ATOM 281 O ASP A 22 16.394 5.948 -6.824 1.00 0.00 O ATOM 282 CB ASP A 22 18.253 7.975 -8.528 1.00 0.00 C ATOM 283 CG ASP A 22 18.929 8.128 -9.876 1.00 0.00 C ATOM 284 OD1 ASP A 22 19.112 7.105 -10.568 1.00 0.00 O ATOM 285 OD2 ASP A 22 19.278 9.272 -10.239 1.00 0.00 O ATOM 0 H ASP A 22 16.478 9.151 -9.823 1.00 0.00 H new ATOM 0 HA ASP A 22 16.826 6.547 -9.263 1.00 0.00 H new ATOM 0 HB2 ASP A 22 18.240 8.939 -8.020 1.00 0.00 H new ATOM 0 HB3 ASP A 22 18.836 7.295 -7.907 1.00 0.00 H new ATOM 290 N SER A 23 15.692 8.074 -6.597 1.00 0.00 N ATOM 291 CA SER A 23 15.137 7.864 -5.265 1.00 0.00 C ATOM 292 C SER A 23 14.064 6.779 -5.288 1.00 0.00 C ATOM 293 O SER A 23 14.051 5.886 -4.441 1.00 0.00 O ATOM 294 CB SER A 23 14.548 9.168 -4.723 1.00 0.00 C ATOM 295 OG SER A 23 15.570 10.049 -4.292 1.00 0.00 O ATOM 0 H SER A 23 15.588 9.024 -6.953 1.00 0.00 H new ATOM 0 HA SER A 23 15.945 7.538 -4.609 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.951 9.650 -5.497 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.877 8.950 -3.892 1.00 0.00 H new ATOM 0 HG SER A 23 15.168 10.875 -3.952 1.00 0.00 H new ATOM 301 N GLU A 24 13.165 6.865 -6.264 1.00 0.00 N ATOM 302 CA GLU A 24 12.088 5.892 -6.397 1.00 0.00 C ATOM 303 C GLU A 24 12.581 4.627 -7.095 1.00 0.00 C ATOM 304 O GLU A 24 13.614 4.637 -7.764 1.00 0.00 O ATOM 305 CB GLU A 24 10.919 6.496 -7.178 1.00 0.00 C ATOM 306 CG GLU A 24 10.405 7.800 -6.593 1.00 0.00 C ATOM 307 CD GLU A 24 11.191 9.005 -7.075 1.00 0.00 C ATOM 308 OE1 GLU A 24 12.187 8.810 -7.803 1.00 0.00 O ATOM 309 OE2 GLU A 24 10.810 10.141 -6.724 1.00 0.00 O ATOM 0 H GLU A 24 13.162 7.598 -6.973 1.00 0.00 H new ATOM 0 HA GLU A 24 11.748 5.625 -5.396 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.232 6.668 -8.208 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.102 5.775 -7.209 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.356 7.925 -6.860 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.454 7.750 -5.505 1.00 0.00 H new ATOM 316 N ILE A 25 11.834 3.540 -6.932 1.00 0.00 N ATOM 317 CA ILE A 25 12.194 2.268 -7.546 1.00 0.00 C ATOM 318 C ILE A 25 10.982 1.608 -8.194 1.00 0.00 C ATOM 319 O ILE A 25 9.881 1.629 -7.643 1.00 0.00 O ATOM 320 CB ILE A 25 12.803 1.298 -6.516 1.00 0.00 C ATOM 321 CG1 ILE A 25 12.678 -0.146 -7.006 1.00 0.00 C ATOM 322 CG2 ILE A 25 12.124 1.466 -5.165 1.00 0.00 C ATOM 323 CD1 ILE A 25 11.339 -0.776 -6.692 1.00 0.00 C ATOM 0 H ILE A 25 10.976 3.515 -6.380 1.00 0.00 H new ATOM 0 HA ILE A 25 12.938 2.487 -8.312 1.00 0.00 H new ATOM 0 HB ILE A 25 13.861 1.531 -6.400 1.00 0.00 H new ATOM 0 HG12 ILE A 25 12.838 -0.171 -8.084 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.468 -0.745 -6.552 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.565 0.774 -4.448 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.261 2.489 -4.814 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.059 1.256 -5.264 1.00 0.00 H new ATOM 0 HD11 ILE A 25 11.321 -1.799 -7.068 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.184 -0.783 -5.613 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.545 -0.200 -7.168 1.00 0.00 H new ATOM 335 N SER A 26 11.192 1.019 -9.367 1.00 0.00 N ATOM 336 CA SER A 26 10.116 0.354 -10.092 1.00 0.00 C ATOM 337 C SER A 26 10.092 -1.139 -9.779 1.00 0.00 C ATOM 338 O SER A 26 11.133 -1.795 -9.747 1.00 0.00 O ATOM 339 CB SER A 26 10.279 0.568 -11.598 1.00 0.00 C ATOM 340 OG SER A 26 11.510 0.039 -12.058 1.00 0.00 O ATOM 0 H SER A 26 12.098 0.989 -9.835 1.00 0.00 H new ATOM 0 HA SER A 26 9.170 0.790 -9.770 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.454 0.091 -12.128 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.230 1.633 -11.825 1.00 0.00 H new ATOM 0 HG SER A 26 11.589 0.187 -13.024 1.00 0.00 H new ATOM 346 N PHE A 27 8.896 -1.669 -9.548 1.00 0.00 N ATOM 347 CA PHE A 27 8.734 -3.085 -9.236 1.00 0.00 C ATOM 348 C PHE A 27 7.677 -3.722 -10.132 1.00 0.00 C ATOM 349 O PHE A 27 6.743 -3.068 -10.595 1.00 0.00 O ATOM 350 CB PHE A 27 8.348 -3.264 -7.766 1.00 0.00 C ATOM 351 CG PHE A 27 7.338 -2.262 -7.285 1.00 0.00 C ATOM 352 CD1 PHE A 27 6.004 -2.377 -7.642 1.00 0.00 C ATOM 353 CD2 PHE A 27 7.722 -1.204 -6.477 1.00 0.00 C ATOM 354 CE1 PHE A 27 5.072 -1.457 -7.201 1.00 0.00 C ATOM 355 CE2 PHE A 27 6.795 -0.281 -6.033 1.00 0.00 C ATOM 356 CZ PHE A 27 5.468 -0.407 -6.396 1.00 0.00 C ATOM 0 H PHE A 27 8.024 -1.140 -9.571 1.00 0.00 H new ATOM 0 HA PHE A 27 9.687 -3.583 -9.418 1.00 0.00 H new ATOM 0 HB2 PHE A 27 7.948 -4.268 -7.623 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.245 -3.188 -7.151 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.689 -3.195 -8.272 1.00 0.00 H new ATOM 0 HD2 PHE A 27 8.758 -1.100 -6.191 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.035 -1.559 -7.486 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.107 0.538 -5.403 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.742 0.314 -6.051 1.00 0.00 H new ATOM 366 N PRO A 28 7.827 -5.031 -10.384 1.00 0.00 N ATOM 367 CA PRO A 28 6.896 -5.787 -11.227 1.00 0.00 C ATOM 368 C PRO A 28 5.534 -5.970 -10.566 1.00 0.00 C ATOM 369 O PRO A 28 5.371 -5.705 -9.375 1.00 0.00 O ATOM 370 CB PRO A 28 7.592 -7.139 -11.401 1.00 0.00 C ATOM 371 CG PRO A 28 8.471 -7.269 -10.206 1.00 0.00 C ATOM 372 CD PRO A 28 8.917 -5.874 -9.866 1.00 0.00 C ATOM 0 HA PRO A 28 6.689 -5.275 -12.167 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.869 -7.953 -11.451 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.171 -7.170 -12.324 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.932 -7.720 -9.373 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.326 -7.911 -10.418 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.049 -5.745 -8.792 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.870 -5.631 -10.335 1.00 0.00 H new ATOM 380 N ALA A 29 4.559 -6.426 -11.346 1.00 0.00 N ATOM 381 CA ALA A 29 3.212 -6.648 -10.834 1.00 0.00 C ATOM 382 C ALA A 29 3.063 -8.058 -10.274 1.00 0.00 C ATOM 383 O ALA A 29 2.886 -9.018 -11.022 1.00 0.00 O ATOM 384 CB ALA A 29 2.185 -6.401 -11.930 1.00 0.00 C ATOM 0 H ALA A 29 4.677 -6.649 -12.334 1.00 0.00 H new ATOM 0 HA ALA A 29 3.037 -5.943 -10.021 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.183 -6.570 -11.535 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.268 -5.372 -12.281 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.368 -7.083 -12.760 1.00 0.00 H new ATOM 390 N GLY A 30 3.135 -8.175 -8.951 1.00 0.00 N ATOM 391 CA GLY A 30 3.007 -9.472 -8.313 1.00 0.00 C ATOM 392 C GLY A 30 4.098 -9.726 -7.291 1.00 0.00 C ATOM 393 O GLY A 30 4.558 -10.856 -7.132 1.00 0.00 O ATOM 0 H GLY A 30 3.280 -7.395 -8.310 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.034 -9.539 -7.826 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.037 -10.252 -9.074 1.00 0.00 H new ATOM 397 N VAL A 31 4.514 -8.671 -6.598 1.00 0.00 N ATOM 398 CA VAL A 31 5.558 -8.785 -5.587 1.00 0.00 C ATOM 399 C VAL A 31 5.145 -8.097 -4.290 1.00 0.00 C ATOM 400 O VAL A 31 4.124 -7.412 -4.238 1.00 0.00 O ATOM 401 CB VAL A 31 6.885 -8.175 -6.078 1.00 0.00 C ATOM 402 CG1 VAL A 31 7.577 -9.116 -7.051 1.00 0.00 C ATOM 403 CG2 VAL A 31 6.641 -6.817 -6.719 1.00 0.00 C ATOM 0 H VAL A 31 4.144 -7.728 -6.718 1.00 0.00 H new ATOM 0 HA VAL A 31 5.703 -9.849 -5.401 1.00 0.00 H new ATOM 0 HB VAL A 31 7.540 -8.034 -5.219 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.512 -8.668 -7.387 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.786 -10.064 -6.554 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.930 -9.292 -7.910 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.589 -6.400 -7.060 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.968 -6.931 -7.569 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.191 -6.145 -5.988 1.00 0.00 H new ATOM 413 N GLU A 32 5.946 -8.285 -3.246 1.00 0.00 N ATOM 414 CA GLU A 32 5.662 -7.683 -1.948 1.00 0.00 C ATOM 415 C GLU A 32 6.715 -6.637 -1.592 1.00 0.00 C ATOM 416 O GLU A 32 7.870 -6.736 -2.007 1.00 0.00 O ATOM 417 CB GLU A 32 5.608 -8.759 -0.862 1.00 0.00 C ATOM 418 CG GLU A 32 5.165 -8.234 0.493 1.00 0.00 C ATOM 419 CD GLU A 32 5.572 -9.147 1.634 1.00 0.00 C ATOM 420 OE1 GLU A 32 6.613 -9.825 1.509 1.00 0.00 O ATOM 421 OE2 GLU A 32 4.849 -9.182 2.651 1.00 0.00 O ATOM 0 H GLU A 32 6.796 -8.849 -3.273 1.00 0.00 H new ATOM 0 HA GLU A 32 4.691 -7.191 -2.009 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.925 -9.548 -1.178 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.594 -9.212 -0.762 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.594 -7.245 0.653 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.081 -8.116 0.496 1.00 0.00 H new ATOM 428 N VAL A 33 6.307 -5.634 -0.821 1.00 0.00 N ATOM 429 CA VAL A 33 7.213 -4.570 -0.408 1.00 0.00 C ATOM 430 C VAL A 33 6.961 -4.163 1.039 1.00 0.00 C ATOM 431 O VAL A 33 5.960 -4.557 1.638 1.00 0.00 O ATOM 432 CB VAL A 33 7.071 -3.329 -1.310 1.00 0.00 C ATOM 433 CG1 VAL A 33 7.777 -3.552 -2.639 1.00 0.00 C ATOM 434 CG2 VAL A 33 5.603 -2.994 -1.527 1.00 0.00 C ATOM 0 H VAL A 33 5.354 -5.536 -0.470 1.00 0.00 H new ATOM 0 HA VAL A 33 8.225 -4.964 -0.501 1.00 0.00 H new ATOM 0 HB VAL A 33 7.544 -2.483 -0.812 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.666 -2.665 -3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.836 -3.741 -2.461 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.336 -4.410 -3.146 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.521 -2.115 -2.166 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.104 -3.837 -2.004 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.131 -2.789 -0.566 1.00 0.00 H new ATOM 444 N GLN A 34 7.874 -3.374 1.595 1.00 0.00 N ATOM 445 CA GLN A 34 7.750 -2.914 2.973 1.00 0.00 C ATOM 446 C GLN A 34 7.540 -1.404 3.027 1.00 0.00 C ATOM 447 O GLN A 34 8.366 -0.635 2.536 1.00 0.00 O ATOM 448 CB GLN A 34 8.995 -3.297 3.774 1.00 0.00 C ATOM 449 CG GLN A 34 8.764 -3.335 5.276 1.00 0.00 C ATOM 450 CD GLN A 34 8.980 -1.987 5.935 1.00 0.00 C ATOM 451 OE1 GLN A 34 8.356 -0.994 5.561 1.00 0.00 O ATOM 452 NE2 GLN A 34 9.867 -1.945 6.922 1.00 0.00 N ATOM 0 H GLN A 34 8.708 -3.040 1.112 1.00 0.00 H new ATOM 0 HA GLN A 34 6.879 -3.399 3.414 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.343 -4.276 3.443 1.00 0.00 H new ATOM 0 HB3 GLN A 34 9.791 -2.585 3.555 1.00 0.00 H new ATOM 0 HG2 GLN A 34 7.747 -3.673 5.475 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.436 -4.066 5.725 1.00 0.00 H new ATOM 0 HE21 GLN A 34 10.362 -2.793 7.200 1.00 0.00 H new ATOM 0 HE22 GLN A 34 10.054 -1.065 7.403 1.00 0.00 H new ATOM 461 N VAL A 35 6.429 -0.987 3.626 1.00 0.00 N ATOM 462 CA VAL A 35 6.111 0.431 3.744 1.00 0.00 C ATOM 463 C VAL A 35 6.815 1.053 4.944 1.00 0.00 C ATOM 464 O VAL A 35 6.366 0.913 6.083 1.00 0.00 O ATOM 465 CB VAL A 35 4.593 0.656 3.879 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.290 2.127 4.119 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.867 0.148 2.643 1.00 0.00 C ATOM 0 H VAL A 35 5.734 -1.611 4.037 1.00 0.00 H new ATOM 0 HA VAL A 35 6.462 0.912 2.831 1.00 0.00 H new ATOM 0 HB VAL A 35 4.235 0.091 4.740 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.213 2.266 4.212 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.779 2.454 5.037 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.661 2.716 3.281 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.796 0.315 2.756 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.227 0.683 1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.057 -0.918 2.522 1.00 0.00 H new ATOM 477 N LEU A 36 7.920 1.743 4.683 1.00 0.00 N ATOM 478 CA LEU A 36 8.687 2.389 5.742 1.00 0.00 C ATOM 479 C LEU A 36 7.906 3.549 6.350 1.00 0.00 C ATOM 480 O LEU A 36 7.632 3.563 7.550 1.00 0.00 O ATOM 481 CB LEU A 36 10.025 2.891 5.196 1.00 0.00 C ATOM 482 CG LEU A 36 10.945 1.829 4.594 1.00 0.00 C ATOM 483 CD1 LEU A 36 12.174 2.477 3.974 1.00 0.00 C ATOM 484 CD2 LEU A 36 11.352 0.814 5.652 1.00 0.00 C ATOM 0 H LEU A 36 8.305 1.869 3.747 1.00 0.00 H new ATOM 0 HA LEU A 36 8.874 1.652 6.523 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.824 3.643 4.433 1.00 0.00 H new ATOM 0 HB3 LEU A 36 10.560 3.391 6.004 1.00 0.00 H new ATOM 0 HG LEU A 36 10.399 1.306 3.808 1.00 0.00 H new ATOM 0 HD11 LEU A 36 12.817 1.706 3.550 1.00 0.00 H new ATOM 0 HD12 LEU A 36 11.865 3.164 3.187 1.00 0.00 H new ATOM 0 HD13 LEU A 36 12.722 3.026 4.740 1.00 0.00 H new ATOM 0 HD21 LEU A 36 12.007 0.066 5.205 1.00 0.00 H new ATOM 0 HD22 LEU A 36 11.879 1.322 6.460 1.00 0.00 H new ATOM 0 HD23 LEU A 36 10.462 0.326 6.050 1.00 0.00 H new ATOM 496 N GLU A 37 7.548 4.518 5.514 1.00 0.00 N ATOM 497 CA GLU A 37 6.796 5.682 5.970 1.00 0.00 C ATOM 498 C GLU A 37 5.643 5.992 5.020 1.00 0.00 C ATOM 499 O GLU A 37 5.642 5.563 3.866 1.00 0.00 O ATOM 500 CB GLU A 37 7.717 6.898 6.086 1.00 0.00 C ATOM 501 CG GLU A 37 7.217 7.949 7.063 1.00 0.00 C ATOM 502 CD GLU A 37 8.291 8.950 7.444 1.00 0.00 C ATOM 503 OE1 GLU A 37 9.262 8.548 8.119 1.00 0.00 O ATOM 504 OE2 GLU A 37 8.161 10.133 7.067 1.00 0.00 O ATOM 0 H GLU A 37 7.766 4.521 4.518 1.00 0.00 H new ATOM 0 HA GLU A 37 6.382 5.453 6.952 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.707 6.565 6.399 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.830 7.353 5.102 1.00 0.00 H new ATOM 0 HG2 GLU A 37 6.373 8.478 6.621 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.849 7.457 7.963 1.00 0.00 H new ATOM 511 N LYS A 38 4.662 6.739 5.514 1.00 0.00 N ATOM 512 CA LYS A 38 3.503 7.109 4.710 1.00 0.00 C ATOM 513 C LYS A 38 3.275 8.616 4.745 1.00 0.00 C ATOM 514 O LYS A 38 3.380 9.244 5.798 1.00 0.00 O ATOM 515 CB LYS A 38 2.254 6.382 5.216 1.00 0.00 C ATOM 516 CG LYS A 38 2.309 4.876 5.026 1.00 0.00 C ATOM 517 CD LYS A 38 1.003 4.215 5.433 1.00 0.00 C ATOM 518 CE LYS A 38 1.030 2.717 5.170 1.00 0.00 C ATOM 519 NZ LYS A 38 0.111 1.978 6.079 1.00 0.00 N ATOM 0 H LYS A 38 4.646 7.100 6.468 1.00 0.00 H new ATOM 0 HA LYS A 38 3.697 6.813 3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.120 6.602 6.275 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.380 6.774 4.696 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.524 4.648 3.982 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.127 4.463 5.617 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.817 4.396 6.492 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.178 4.667 4.882 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.749 2.525 4.135 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.046 2.344 5.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.068 0.979 5.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.463 2.043 7.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.840 2.395 6.025 1.00 0.00 H new ATOM 533 N GLN A 39 2.962 9.190 3.587 1.00 0.00 N ATOM 534 CA GLN A 39 2.719 10.624 3.487 1.00 0.00 C ATOM 535 C GLN A 39 1.244 10.909 3.222 1.00 0.00 C ATOM 536 O GLN A 39 0.679 10.437 2.236 1.00 0.00 O ATOM 537 CB GLN A 39 3.575 11.231 2.374 1.00 0.00 C ATOM 538 CG GLN A 39 4.983 11.593 2.819 1.00 0.00 C ATOM 539 CD GLN A 39 5.704 12.472 1.817 1.00 0.00 C ATOM 540 OE1 GLN A 39 5.631 12.245 0.609 1.00 0.00 O ATOM 541 NE2 GLN A 39 6.407 13.483 2.313 1.00 0.00 N ATOM 0 H GLN A 39 2.871 8.684 2.706 1.00 0.00 H new ATOM 0 HA GLN A 39 2.994 11.081 4.438 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.635 10.524 1.546 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.082 12.126 1.994 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.936 12.107 3.779 1.00 0.00 H new ATOM 0 HG3 GLN A 39 5.557 10.679 2.974 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.440 13.635 3.321 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.914 14.108 1.686 1.00 0.00 H new ATOM 550 N GLU A 40 0.627 11.683 4.109 1.00 0.00 N ATOM 551 CA GLU A 40 -0.783 12.029 3.971 1.00 0.00 C ATOM 552 C GLU A 40 -1.146 12.256 2.506 1.00 0.00 C ATOM 553 O GLU A 40 -2.228 11.878 2.058 1.00 0.00 O ATOM 554 CB GLU A 40 -1.106 13.281 4.788 1.00 0.00 C ATOM 555 CG GLU A 40 -0.354 14.519 4.329 1.00 0.00 C ATOM 556 CD GLU A 40 -1.080 15.266 3.227 1.00 0.00 C ATOM 557 OE1 GLU A 40 -2.325 15.335 3.278 1.00 0.00 O ATOM 558 OE2 GLU A 40 -0.402 15.782 2.314 1.00 0.00 O ATOM 0 H GLU A 40 1.081 12.082 4.931 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.374 11.195 4.349 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.177 13.475 4.731 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.871 13.091 5.835 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.206 15.186 5.179 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.635 14.229 3.976 1.00 0.00 H new ATOM 565 N SER A 41 -0.233 12.877 1.766 1.00 0.00 N ATOM 566 CA SER A 41 -0.458 13.159 0.353 1.00 0.00 C ATOM 567 C SER A 41 -1.031 11.938 -0.360 1.00 0.00 C ATOM 568 O SER A 41 -2.110 11.998 -0.947 1.00 0.00 O ATOM 569 CB SER A 41 0.849 13.589 -0.317 1.00 0.00 C ATOM 570 OG SER A 41 1.126 14.955 -0.065 1.00 0.00 O ATOM 0 H SER A 41 0.669 13.194 2.121 1.00 0.00 H new ATOM 0 HA SER A 41 -1.180 13.972 0.280 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.670 12.974 0.052 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.783 13.420 -1.392 1.00 0.00 H new ATOM 0 HG SER A 41 0.625 15.250 0.724 1.00 0.00 H new ATOM 576 N GLY A 42 -0.298 10.830 -0.304 1.00 0.00 N ATOM 577 CA GLY A 42 -0.749 9.610 -0.949 1.00 0.00 C ATOM 578 C GLY A 42 0.393 8.660 -1.254 1.00 0.00 C ATOM 579 O GLY A 42 0.214 7.442 -1.245 1.00 0.00 O ATOM 0 H GLY A 42 0.599 10.755 0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.473 9.109 -0.306 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.266 9.862 -1.875 1.00 0.00 H new ATOM 583 N TRP A 43 1.567 9.217 -1.526 1.00 0.00 N ATOM 584 CA TRP A 43 2.742 8.410 -1.837 1.00 0.00 C ATOM 585 C TRP A 43 3.377 7.860 -0.564 1.00 0.00 C ATOM 586 O TRP A 43 3.616 8.600 0.390 1.00 0.00 O ATOM 587 CB TRP A 43 3.764 9.240 -2.614 1.00 0.00 C ATOM 588 CG TRP A 43 3.322 9.576 -4.006 1.00 0.00 C ATOM 589 CD1 TRP A 43 2.346 10.461 -4.365 1.00 0.00 C ATOM 590 CD2 TRP A 43 3.838 9.030 -5.225 1.00 0.00 C ATOM 591 NE1 TRP A 43 2.224 10.498 -5.733 1.00 0.00 N ATOM 592 CE2 TRP A 43 3.129 9.630 -6.284 1.00 0.00 C ATOM 593 CE3 TRP A 43 4.831 8.094 -5.525 1.00 0.00 C ATOM 594 CZ2 TRP A 43 3.382 9.323 -7.618 1.00 0.00 C ATOM 595 CZ3 TRP A 43 5.082 7.790 -6.849 1.00 0.00 C ATOM 596 CH2 TRP A 43 4.360 8.403 -7.883 1.00 0.00 C ATOM 0 H TRP A 43 1.731 10.224 -1.538 1.00 0.00 H new ATOM 0 HA TRP A 43 2.423 7.570 -2.453 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.960 10.164 -2.070 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.705 8.692 -2.662 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.756 11.046 -3.675 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.566 11.078 -6.254 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.393 7.617 -4.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.826 9.794 -8.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.847 7.068 -7.092 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.580 8.144 -8.908 1.00 0.00 H new ATOM 607 N TRP A 44 3.648 6.560 -0.558 1.00 0.00 N ATOM 608 CA TRP A 44 4.256 5.912 0.599 1.00 0.00 C ATOM 609 C TRP A 44 5.636 5.366 0.253 1.00 0.00 C ATOM 610 O TRP A 44 5.860 4.872 -0.853 1.00 0.00 O ATOM 611 CB TRP A 44 3.358 4.782 1.106 1.00 0.00 C ATOM 612 CG TRP A 44 1.951 5.218 1.378 1.00 0.00 C ATOM 613 CD1 TRP A 44 1.503 6.500 1.525 1.00 0.00 C ATOM 614 CD2 TRP A 44 0.807 4.372 1.536 1.00 0.00 C ATOM 615 NE1 TRP A 44 0.151 6.502 1.766 1.00 0.00 N ATOM 616 CE2 TRP A 44 -0.301 5.209 1.776 1.00 0.00 C ATOM 617 CE3 TRP A 44 0.610 2.989 1.495 1.00 0.00 C ATOM 618 CZ2 TRP A 44 -1.584 4.706 1.976 1.00 0.00 C ATOM 619 CZ3 TRP A 44 -0.664 2.492 1.694 1.00 0.00 C ATOM 620 CH2 TRP A 44 -1.748 3.348 1.931 1.00 0.00 C ATOM 0 H TRP A 44 3.457 5.934 -1.340 1.00 0.00 H new ATOM 0 HA TRP A 44 4.368 6.658 1.386 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.346 3.979 0.369 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.786 4.370 2.020 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.122 7.383 1.461 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -0.423 7.332 1.914 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.438 2.321 1.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.420 5.364 2.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.827 1.425 1.666 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.732 2.928 2.081 1.00 0.00 H new ATOM 631 N TYR A 45 6.559 5.456 1.204 1.00 0.00 N ATOM 632 CA TYR A 45 7.919 4.972 0.998 1.00 0.00 C ATOM 633 C TYR A 45 7.986 3.456 1.151 1.00 0.00 C ATOM 634 O TYR A 45 7.858 2.925 2.254 1.00 0.00 O ATOM 635 CB TYR A 45 8.875 5.639 1.989 1.00 0.00 C ATOM 636 CG TYR A 45 10.329 5.546 1.583 1.00 0.00 C ATOM 637 CD1 TYR A 45 10.728 5.834 0.284 1.00 0.00 C ATOM 638 CD2 TYR A 45 11.303 5.168 2.499 1.00 0.00 C ATOM 639 CE1 TYR A 45 12.055 5.749 -0.092 1.00 0.00 C ATOM 640 CE2 TYR A 45 12.632 5.082 2.133 1.00 0.00 C ATOM 641 CZ TYR A 45 13.003 5.373 0.837 1.00 0.00 C ATOM 642 OH TYR A 45 14.326 5.287 0.468 1.00 0.00 O ATOM 0 H TYR A 45 6.390 5.860 2.125 1.00 0.00 H new ATOM 0 HA TYR A 45 8.220 5.230 -0.017 1.00 0.00 H new ATOM 0 HB2 TYR A 45 8.602 6.689 2.094 1.00 0.00 H new ATOM 0 HB3 TYR A 45 8.750 5.178 2.969 1.00 0.00 H new ATOM 0 HD1 TYR A 45 9.988 6.130 -0.445 1.00 0.00 H new ATOM 0 HD2 TYR A 45 11.016 4.938 3.514 1.00 0.00 H new ATOM 0 HE1 TYR A 45 12.348 5.975 -1.107 1.00 0.00 H new ATOM 0 HE2 TYR A 45 13.377 4.788 2.858 1.00 0.00 H new ATOM 0 HH TYR A 45 14.388 4.969 -0.457 1.00 0.00 H new ATOM 652 N VAL A 46 8.190 2.764 0.035 1.00 0.00 N ATOM 653 CA VAL A 46 8.277 1.308 0.043 1.00 0.00 C ATOM 654 C VAL A 46 9.725 0.843 -0.063 1.00 0.00 C ATOM 655 O VAL A 46 10.616 1.627 -0.391 1.00 0.00 O ATOM 656 CB VAL A 46 7.465 0.691 -1.112 1.00 0.00 C ATOM 657 CG1 VAL A 46 5.998 0.570 -0.728 1.00 0.00 C ATOM 658 CG2 VAL A 46 7.628 1.518 -2.378 1.00 0.00 C ATOM 0 H VAL A 46 8.298 3.188 -0.886 1.00 0.00 H new ATOM 0 HA VAL A 46 7.859 0.971 0.992 1.00 0.00 H new ATOM 0 HB VAL A 46 7.847 -0.311 -1.309 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.440 0.132 -1.556 1.00 0.00 H new ATOM 0 HG12 VAL A 46 5.903 -0.068 0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.598 1.559 -0.503 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.048 1.068 -3.184 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.273 2.533 -2.198 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.680 1.547 -2.661 1.00 0.00 H new ATOM 668 N ARG A 47 9.952 -0.436 0.215 1.00 0.00 N ATOM 669 CA ARG A 47 11.292 -1.006 0.152 1.00 0.00 C ATOM 670 C ARG A 47 11.295 -2.302 -0.653 1.00 0.00 C ATOM 671 O ARG A 47 10.592 -3.255 -0.317 1.00 0.00 O ATOM 672 CB ARG A 47 11.826 -1.267 1.562 1.00 0.00 C ATOM 673 CG ARG A 47 13.119 -2.066 1.585 1.00 0.00 C ATOM 674 CD ARG A 47 13.248 -2.880 2.863 1.00 0.00 C ATOM 675 NE ARG A 47 14.640 -3.193 3.175 1.00 0.00 N ATOM 676 CZ ARG A 47 15.029 -3.758 4.312 1.00 0.00 C ATOM 677 NH1 ARG A 47 14.136 -4.071 5.240 1.00 0.00 N ATOM 678 NH2 ARG A 47 16.315 -4.012 4.522 1.00 0.00 N ATOM 0 H ARG A 47 9.225 -1.098 0.486 1.00 0.00 H new ATOM 0 HA ARG A 47 11.942 -0.287 -0.347 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.990 -0.312 2.062 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.068 -1.801 2.135 1.00 0.00 H new ATOM 0 HG2 ARG A 47 13.152 -2.732 0.723 1.00 0.00 H new ATOM 0 HG3 ARG A 47 13.968 -1.389 1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 47 12.807 -2.326 3.692 1.00 0.00 H new ATOM 0 HD3 ARG A 47 12.682 -3.806 2.761 1.00 0.00 H new ATOM 0 HE ARG A 47 15.352 -2.965 2.482 1.00 0.00 H new ATOM 0 HH11 ARG A 47 13.147 -3.878 5.082 1.00 0.00 H new ATOM 0 HH12 ARG A 47 14.438 -4.505 6.112 1.00 0.00 H new ATOM 0 HH21 ARG A 47 17.005 -3.773 3.810 1.00 0.00 H new ATOM 0 HH22 ARG A 47 16.613 -4.446 5.396 1.00 0.00 H new ATOM 692 N PHE A 48 12.090 -2.330 -1.718 1.00 0.00 N ATOM 693 CA PHE A 48 12.183 -3.508 -2.572 1.00 0.00 C ATOM 694 C PHE A 48 13.558 -4.158 -2.454 1.00 0.00 C ATOM 695 O PHE A 48 14.490 -3.800 -3.174 1.00 0.00 O ATOM 696 CB PHE A 48 11.907 -3.131 -4.029 1.00 0.00 C ATOM 697 CG PHE A 48 11.580 -4.308 -4.902 1.00 0.00 C ATOM 698 CD1 PHE A 48 12.571 -5.192 -5.297 1.00 0.00 C ATOM 699 CD2 PHE A 48 10.280 -4.531 -5.327 1.00 0.00 C ATOM 700 CE1 PHE A 48 12.273 -6.277 -6.099 1.00 0.00 C ATOM 701 CE2 PHE A 48 9.976 -5.615 -6.130 1.00 0.00 C ATOM 702 CZ PHE A 48 10.973 -6.488 -6.517 1.00 0.00 C ATOM 0 H PHE A 48 12.679 -1.550 -2.010 1.00 0.00 H new ATOM 0 HA PHE A 48 11.432 -4.226 -2.242 1.00 0.00 H new ATOM 0 HB2 PHE A 48 11.079 -2.423 -4.062 1.00 0.00 H new ATOM 0 HB3 PHE A 48 12.780 -2.619 -4.435 1.00 0.00 H new ATOM 0 HD1 PHE A 48 13.589 -5.031 -4.974 1.00 0.00 H new ATOM 0 HD2 PHE A 48 9.496 -3.851 -5.028 1.00 0.00 H new ATOM 0 HE1 PHE A 48 13.055 -6.959 -6.399 1.00 0.00 H new ATOM 0 HE2 PHE A 48 8.959 -5.779 -6.454 1.00 0.00 H new ATOM 0 HZ PHE A 48 10.737 -7.334 -7.145 1.00 0.00 H new ATOM 712 N GLY A 49 13.677 -5.116 -1.540 1.00 0.00 N ATOM 713 CA GLY A 49 14.942 -5.800 -1.343 1.00 0.00 C ATOM 714 C GLY A 49 15.994 -4.906 -0.716 1.00 0.00 C ATOM 715 O GLY A 49 15.904 -4.564 0.462 1.00 0.00 O ATOM 0 H GLY A 49 12.920 -5.431 -0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 49 14.785 -6.672 -0.708 1.00 0.00 H new ATOM 0 HA3 GLY A 49 15.306 -6.167 -2.303 1.00 0.00 H new ATOM 719 N GLU A 50 16.994 -4.529 -1.506 1.00 0.00 N ATOM 720 CA GLU A 50 18.069 -3.672 -1.020 1.00 0.00 C ATOM 721 C GLU A 50 17.820 -2.216 -1.405 1.00 0.00 C ATOM 722 O GLU A 50 18.527 -1.313 -0.954 1.00 0.00 O ATOM 723 CB GLU A 50 19.415 -4.136 -1.580 1.00 0.00 C ATOM 724 CG GLU A 50 20.611 -3.489 -0.903 1.00 0.00 C ATOM 725 CD GLU A 50 20.990 -4.176 0.394 1.00 0.00 C ATOM 726 OE1 GLU A 50 20.142 -4.225 1.309 1.00 0.00 O ATOM 727 OE2 GLU A 50 22.135 -4.664 0.494 1.00 0.00 O ATOM 0 H GLU A 50 17.082 -4.803 -2.484 1.00 0.00 H new ATOM 0 HA GLU A 50 18.092 -3.744 0.067 1.00 0.00 H new ATOM 0 HB2 GLU A 50 19.490 -5.218 -1.474 1.00 0.00 H new ATOM 0 HB3 GLU A 50 19.450 -3.917 -2.647 1.00 0.00 H new ATOM 0 HG2 GLU A 50 21.463 -3.509 -1.583 1.00 0.00 H new ATOM 0 HG3 GLU A 50 20.387 -2.441 -0.703 1.00 0.00 H new ATOM 734 N LEU A 51 16.812 -1.996 -2.242 1.00 0.00 N ATOM 735 CA LEU A 51 16.469 -0.650 -2.689 1.00 0.00 C ATOM 736 C LEU A 51 15.227 -0.137 -1.968 1.00 0.00 C ATOM 737 O LEU A 51 14.510 -0.903 -1.326 1.00 0.00 O ATOM 738 CB LEU A 51 16.236 -0.638 -4.201 1.00 0.00 C ATOM 739 CG LEU A 51 17.367 -1.208 -5.058 1.00 0.00 C ATOM 740 CD1 LEU A 51 17.358 -2.728 -5.011 1.00 0.00 C ATOM 741 CD2 LEU A 51 17.247 -0.716 -6.494 1.00 0.00 C ATOM 0 H LEU A 51 16.218 -2.732 -2.625 1.00 0.00 H new ATOM 0 HA LEU A 51 17.303 0.009 -2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 51 15.327 -1.201 -4.413 1.00 0.00 H new ATOM 0 HB3 LEU A 51 16.054 0.391 -4.512 1.00 0.00 H new ATOM 0 HG LEU A 51 18.317 -0.858 -4.653 1.00 0.00 H new ATOM 0 HD11 LEU A 51 18.170 -3.116 -5.627 1.00 0.00 H new ATOM 0 HD12 LEU A 51 17.492 -3.061 -3.982 1.00 0.00 H new ATOM 0 HD13 LEU A 51 16.406 -3.098 -5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 51 18.060 -1.131 -7.090 1.00 0.00 H new ATOM 0 HD22 LEU A 51 16.292 -1.036 -6.910 1.00 0.00 H new ATOM 0 HD23 LEU A 51 17.304 0.372 -6.512 1.00 0.00 H new ATOM 753 N GLU A 52 14.979 1.164 -2.080 1.00 0.00 N ATOM 754 CA GLU A 52 13.822 1.779 -1.440 1.00 0.00 C ATOM 755 C GLU A 52 13.328 2.978 -2.244 1.00 0.00 C ATOM 756 O GLU A 52 14.091 3.896 -2.542 1.00 0.00 O ATOM 757 CB GLU A 52 14.172 2.216 -0.016 1.00 0.00 C ATOM 758 CG GLU A 52 14.542 1.062 0.902 1.00 0.00 C ATOM 759 CD GLU A 52 15.301 1.516 2.133 1.00 0.00 C ATOM 760 OE1 GLU A 52 16.068 2.495 2.029 1.00 0.00 O ATOM 761 OE2 GLU A 52 15.127 0.892 3.201 1.00 0.00 O ATOM 0 H GLU A 52 15.563 1.812 -2.608 1.00 0.00 H new ATOM 0 HA GLU A 52 13.024 1.037 -1.400 1.00 0.00 H new ATOM 0 HB2 GLU A 52 15.004 2.919 -0.055 1.00 0.00 H new ATOM 0 HB3 GLU A 52 13.323 2.750 0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 52 13.635 0.543 1.210 1.00 0.00 H new ATOM 0 HG3 GLU A 52 15.148 0.344 0.350 1.00 0.00 H new ATOM 768 N GLY A 53 12.045 2.961 -2.593 1.00 0.00 N ATOM 769 CA GLY A 53 11.470 4.051 -3.360 1.00 0.00 C ATOM 770 C GLY A 53 10.096 4.450 -2.860 1.00 0.00 C ATOM 771 O GLY A 53 9.529 3.790 -1.990 1.00 0.00 O ATOM 0 H GLY A 53 11.394 2.212 -2.358 1.00 0.00 H new ATOM 0 HA2 GLY A 53 12.135 4.914 -3.314 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.401 3.757 -4.407 1.00 0.00 H new ATOM 775 N TRP A 54 9.560 5.534 -3.410 1.00 0.00 N ATOM 776 CA TRP A 54 8.244 6.021 -3.013 1.00 0.00 C ATOM 777 C TRP A 54 7.186 5.623 -4.036 1.00 0.00 C ATOM 778 O TRP A 54 7.168 6.135 -5.155 1.00 0.00 O ATOM 779 CB TRP A 54 8.268 7.542 -2.851 1.00 0.00 C ATOM 780 CG TRP A 54 9.074 8.000 -1.673 1.00 0.00 C ATOM 781 CD1 TRP A 54 10.422 8.215 -1.636 1.00 0.00 C ATOM 782 CD2 TRP A 54 8.583 8.299 -0.362 1.00 0.00 C ATOM 783 NE1 TRP A 54 10.799 8.629 -0.381 1.00 0.00 N ATOM 784 CE2 TRP A 54 9.688 8.689 0.419 1.00 0.00 C ATOM 785 CE3 TRP A 54 7.316 8.276 0.228 1.00 0.00 C ATOM 786 CZ2 TRP A 54 9.563 9.051 1.757 1.00 0.00 C ATOM 787 CZ3 TRP A 54 7.193 8.636 1.557 1.00 0.00 C ATOM 788 CH2 TRP A 54 8.311 9.020 2.309 1.00 0.00 C ATOM 0 H TRP A 54 10.016 6.092 -4.132 1.00 0.00 H new ATOM 0 HA TRP A 54 7.988 5.565 -2.057 1.00 0.00 H new ATOM 0 HB2 TRP A 54 8.675 7.991 -3.757 1.00 0.00 H new ATOM 0 HB3 TRP A 54 7.246 7.906 -2.746 1.00 0.00 H new ATOM 0 HD1 TRP A 54 11.094 8.080 -2.471 1.00 0.00 H new ATOM 0 HE1 TRP A 54 11.751 8.855 -0.092 1.00 0.00 H new ATOM 0 HE3 TRP A 54 6.449 7.982 -0.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 10.424 9.346 2.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 6.219 8.621 2.023 1.00 0.00 H new ATOM 0 HH2 TRP A 54 8.182 9.297 3.345 1.00 0.00 H new ATOM 799 N ALA A 55 6.305 4.709 -3.644 1.00 0.00 N ATOM 800 CA ALA A 55 5.241 4.245 -4.527 1.00 0.00 C ATOM 801 C ALA A 55 3.870 4.631 -3.984 1.00 0.00 C ATOM 802 O ALA A 55 3.643 4.670 -2.775 1.00 0.00 O ATOM 803 CB ALA A 55 5.332 2.738 -4.715 1.00 0.00 C ATOM 0 H ALA A 55 6.307 4.275 -2.721 1.00 0.00 H new ATOM 0 HA ALA A 55 5.368 4.729 -5.495 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.532 2.405 -5.376 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.296 2.484 -5.155 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.233 2.244 -3.748 1.00 0.00 H new ATOM 809 N PRO A 56 2.932 4.924 -4.898 1.00 0.00 N ATOM 810 CA PRO A 56 1.566 5.313 -4.534 1.00 0.00 C ATOM 811 C PRO A 56 0.771 4.152 -3.946 1.00 0.00 C ATOM 812 O PRO A 56 0.882 3.016 -4.405 1.00 0.00 O ATOM 813 CB PRO A 56 0.957 5.758 -5.865 1.00 0.00 C ATOM 814 CG PRO A 56 1.738 5.027 -6.902 1.00 0.00 C ATOM 815 CD PRO A 56 3.133 4.898 -6.356 1.00 0.00 C ATOM 0 HA PRO A 56 1.553 6.085 -3.765 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.103 5.509 -5.919 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.038 6.837 -5.996 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.304 4.047 -7.099 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.737 5.571 -7.847 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.607 3.972 -6.680 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.772 5.716 -6.688 1.00 0.00 H new ATOM 823 N SER A 57 -0.032 4.447 -2.928 1.00 0.00 N ATOM 824 CA SER A 57 -0.844 3.427 -2.275 1.00 0.00 C ATOM 825 C SER A 57 -1.857 2.833 -3.249 1.00 0.00 C ATOM 826 O SER A 57 -2.397 1.751 -3.018 1.00 0.00 O ATOM 827 CB SER A 57 -1.570 4.020 -1.066 1.00 0.00 C ATOM 828 OG SER A 57 -2.622 4.877 -1.472 1.00 0.00 O ATOM 0 H SER A 57 -0.137 5.384 -2.538 1.00 0.00 H new ATOM 0 HA SER A 57 -0.180 2.631 -1.937 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.970 3.216 -0.448 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.863 4.575 -0.449 1.00 0.00 H new ATOM 0 HG SER A 57 -3.169 5.115 -0.694 1.00 0.00 H new ATOM 834 N HIS A 58 -2.110 3.549 -4.340 1.00 0.00 N ATOM 835 CA HIS A 58 -3.057 3.094 -5.351 1.00 0.00 C ATOM 836 C HIS A 58 -2.580 1.797 -5.998 1.00 0.00 C ATOM 837 O HIS A 58 -3.381 0.917 -6.311 1.00 0.00 O ATOM 838 CB HIS A 58 -3.251 4.170 -6.420 1.00 0.00 C ATOM 839 CG HIS A 58 -3.508 5.534 -5.858 1.00 0.00 C ATOM 840 ND1 HIS A 58 -2.637 6.591 -6.019 1.00 0.00 N ATOM 841 CD2 HIS A 58 -4.547 6.011 -5.133 1.00 0.00 C ATOM 842 CE1 HIS A 58 -3.129 7.659 -5.417 1.00 0.00 C ATOM 843 NE2 HIS A 58 -4.287 7.334 -4.872 1.00 0.00 N ATOM 0 H HIS A 58 -1.672 4.447 -4.546 1.00 0.00 H new ATOM 0 HA HIS A 58 -4.011 2.905 -4.860 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.363 4.208 -7.051 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -4.086 3.887 -7.061 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.418 5.455 -4.819 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -2.663 8.633 -5.377 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -4.891 7.963 -4.343 1.00 0.00 H new ATOM 852 N TYR A 59 -1.271 1.687 -6.196 1.00 0.00 N ATOM 853 CA TYR A 59 -0.688 0.500 -6.809 1.00 0.00 C ATOM 854 C TYR A 59 -0.582 -0.638 -5.799 1.00 0.00 C ATOM 855 O TYR A 59 -0.708 -1.812 -6.152 1.00 0.00 O ATOM 856 CB TYR A 59 0.695 0.821 -7.378 1.00 0.00 C ATOM 857 CG TYR A 59 0.654 1.696 -8.611 1.00 0.00 C ATOM 858 CD1 TYR A 59 -0.040 2.899 -8.610 1.00 0.00 C ATOM 859 CD2 TYR A 59 1.309 1.318 -9.777 1.00 0.00 C ATOM 860 CE1 TYR A 59 -0.080 3.702 -9.734 1.00 0.00 C ATOM 861 CE2 TYR A 59 1.275 2.114 -10.905 1.00 0.00 C ATOM 862 CZ TYR A 59 0.579 3.305 -10.879 1.00 0.00 C ATOM 863 OH TYR A 59 0.541 4.100 -12.001 1.00 0.00 O ATOM 0 H TYR A 59 -0.594 2.406 -5.941 1.00 0.00 H new ATOM 0 HA TYR A 59 -1.343 0.183 -7.620 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.288 1.317 -6.610 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.204 -0.112 -7.621 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.557 3.212 -7.715 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.854 0.386 -9.801 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -0.624 4.635 -9.716 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.790 1.806 -11.803 1.00 0.00 H new ATOM 0 HH TYR A 59 1.056 3.677 -12.719 1.00 0.00 H new ATOM 873 N LEU A 60 -0.351 -0.283 -4.540 1.00 0.00 N ATOM 874 CA LEU A 60 -0.229 -1.274 -3.475 1.00 0.00 C ATOM 875 C LEU A 60 -1.595 -1.839 -3.099 1.00 0.00 C ATOM 876 O LEU A 60 -2.608 -1.144 -3.171 1.00 0.00 O ATOM 877 CB LEU A 60 0.434 -0.651 -2.246 1.00 0.00 C ATOM 878 CG LEU A 60 1.807 -0.017 -2.472 1.00 0.00 C ATOM 879 CD1 LEU A 60 2.209 0.828 -1.274 1.00 0.00 C ATOM 880 CD2 LEU A 60 2.851 -1.090 -2.745 1.00 0.00 C ATOM 0 H LEU A 60 -0.244 0.683 -4.231 1.00 0.00 H new ATOM 0 HA LEU A 60 0.393 -2.091 -3.841 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.234 0.111 -1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 60 0.533 -1.422 -1.482 1.00 0.00 H new ATOM 0 HG LEU A 60 1.746 0.633 -3.345 1.00 0.00 H new ATOM 0 HD11 LEU A 60 3.189 1.271 -1.453 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.475 1.620 -1.124 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.252 0.200 -0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.822 -0.621 -2.904 1.00 0.00 H new ATOM 0 HD22 LEU A 60 2.910 -1.766 -1.892 1.00 0.00 H new ATOM 0 HD23 LEU A 60 2.570 -1.653 -3.635 1.00 0.00 H new ATOM 892 N VAL A 61 -1.615 -3.106 -2.695 1.00 0.00 N ATOM 893 CA VAL A 61 -2.855 -3.765 -2.304 1.00 0.00 C ATOM 894 C VAL A 61 -3.082 -3.660 -0.800 1.00 0.00 C ATOM 895 O VAL A 61 -2.287 -4.163 -0.005 1.00 0.00 O ATOM 896 CB VAL A 61 -2.854 -5.250 -2.710 1.00 0.00 C ATOM 897 CG1 VAL A 61 -4.103 -5.947 -2.191 1.00 0.00 C ATOM 898 CG2 VAL A 61 -2.745 -5.389 -4.221 1.00 0.00 C ATOM 0 H VAL A 61 -0.786 -3.696 -2.630 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.664 -3.254 -2.827 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.985 -5.731 -2.260 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -4.084 -6.996 -2.488 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -4.133 -5.878 -1.104 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.988 -5.467 -2.609 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.746 -6.445 -4.490 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.593 -4.893 -4.694 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.818 -4.928 -4.563 1.00 0.00 H new