USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 265 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 28 THR OG1 : rot -37:sc= -0.0331! USER MOD Set 1.2: A 37 HIS :FLIP no HD1:sc= -2.91! C(o=-5.9!,f=-2.9!) USER MOD Set 2.1: A 20 CYS SG : rot -164:sc= -1.3 USER MOD Set 2.2: A 25 CYS SG : rot 93:sc= -1.16 USER MOD Set 2.3: A 38 HIS : no HD1:sc= -12.8! C(o=-25!,f=-29!) USER MOD Set 2.4: A 44 CYS SG : rot -24:sc= -4.43! USER MOD Set 2.5: A 46 HIS :FLIP no HD1:sc= -5.74! C(o=-31!,f=-25!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.117 USER MOD Single : A 30 HIS : no HD1:sc= -13.4! C(o=-13!,f=-17!) USER MOD Single : A 32 THR OG1 : rot -39:sc= -5.05! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 57:sc= 1.12 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 19 89.935 -6.496 -1.411 1.00 0.00 N ATOM 52 CA LYS A 19 90.568 -6.316 -0.113 1.00 0.00 C ATOM 53 C LYS A 19 90.048 -5.058 0.567 1.00 0.00 C ATOM 54 O LYS A 19 89.194 -5.118 1.450 1.00 0.00 O ATOM 55 CB LYS A 19 92.090 -6.255 -0.273 1.00 0.00 C ATOM 56 CG LYS A 19 92.808 -7.484 0.259 1.00 0.00 C ATOM 57 CD LYS A 19 92.434 -7.768 1.703 1.00 0.00 C ATOM 58 CE LYS A 19 93.589 -8.399 2.464 1.00 0.00 C ATOM 59 NZ LYS A 19 93.747 -9.843 2.137 1.00 0.00 N ATOM 0 HA LYS A 19 90.319 -7.169 0.518 1.00 0.00 H new ATOM 0 HB2 LYS A 19 92.331 -6.132 -1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 19 92.466 -5.372 0.244 1.00 0.00 H new ATOM 0 HG2 LYS A 19 92.559 -8.347 -0.358 1.00 0.00 H new ATOM 0 HG3 LYS A 19 93.886 -7.338 0.184 1.00 0.00 H new ATOM 0 HD2 LYS A 19 92.138 -6.840 2.193 1.00 0.00 H new ATOM 0 HD3 LYS A 19 91.571 -8.433 1.732 1.00 0.00 H new ATOM 0 HE2 LYS A 19 94.512 -7.870 2.227 1.00 0.00 H new ATOM 0 HE3 LYS A 19 93.423 -8.286 3.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 94.545 -10.236 2.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 92.876 -10.353 2.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 93.931 -9.950 1.119 1.00 0.00 H new ATOM 73 N CYS A 20 90.563 -3.925 0.129 1.00 0.00 N ATOM 74 CA CYS A 20 90.164 -2.627 0.670 1.00 0.00 C ATOM 75 C CYS A 20 88.654 -2.404 0.594 1.00 0.00 C ATOM 76 O CYS A 20 88.064 -1.851 1.520 1.00 0.00 O ATOM 77 CB CYS A 20 90.859 -1.487 -0.069 1.00 0.00 C ATOM 78 SG CYS A 20 90.481 0.153 0.630 1.00 0.00 S ATOM 0 H CYS A 20 91.266 -3.871 -0.608 1.00 0.00 H new ATOM 0 HA CYS A 20 90.465 -2.633 1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.937 -1.648 -0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 20 90.561 -1.506 -1.117 1.00 0.00 H new ATOM 0 HG CYS A 20 90.824 1.076 -0.219 1.00 0.00 H new ATOM 83 N PRO A 21 88.008 -2.782 -0.527 1.00 0.00 N ATOM 84 CA PRO A 21 86.566 -2.588 -0.705 1.00 0.00 C ATOM 85 C PRO A 21 85.761 -2.944 0.536 1.00 0.00 C ATOM 86 O PRO A 21 85.152 -4.010 0.616 1.00 0.00 O ATOM 87 CB PRO A 21 86.236 -3.534 -1.853 1.00 0.00 C ATOM 88 CG PRO A 21 87.472 -3.544 -2.681 1.00 0.00 C ATOM 89 CD PRO A 21 88.623 -3.398 -1.720 1.00 0.00 C ATOM 0 HA PRO A 21 86.315 -1.545 -0.899 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.992 -4.532 -1.489 1.00 0.00 H new ATOM 0 HB3 PRO A 21 85.376 -3.183 -2.424 1.00 0.00 H new ATOM 0 HG2 PRO A 21 87.553 -4.472 -3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 21 87.463 -2.728 -3.404 1.00 0.00 H new ATOM 0 HD2 PRO A 21 89.073 -4.362 -1.485 1.00 0.00 H new ATOM 0 HD3 PRO A 21 89.412 -2.770 -2.133 1.00 0.00 H new ATOM 97 N THR A 22 85.778 -2.042 1.506 1.00 0.00 N ATOM 98 CA THR A 22 85.062 -2.236 2.749 1.00 0.00 C ATOM 99 C THR A 22 83.603 -1.837 2.581 1.00 0.00 C ATOM 100 O THR A 22 83.214 -1.334 1.526 1.00 0.00 O ATOM 101 CB THR A 22 85.715 -1.390 3.839 1.00 0.00 C ATOM 102 OG1 THR A 22 86.484 -0.346 3.268 1.00 0.00 O ATOM 103 CG2 THR A 22 86.628 -2.182 4.744 1.00 0.00 C ATOM 0 H THR A 22 86.287 -1.160 1.450 1.00 0.00 H new ATOM 0 HA THR A 22 85.102 -3.288 3.031 1.00 0.00 H new ATOM 0 HB THR A 22 84.889 -0.998 4.433 1.00 0.00 H new ATOM 0 HG1 THR A 22 86.894 0.186 3.982 1.00 0.00 H new ATOM 0 HG21 THR A 22 87.059 -1.520 5.495 1.00 0.00 H new ATOM 0 HG22 THR A 22 86.058 -2.969 5.237 1.00 0.00 H new ATOM 0 HG23 THR A 22 87.427 -2.629 4.153 1.00 0.00 H new ATOM 111 N PRO A 23 82.770 -2.031 3.620 1.00 0.00 N ATOM 112 CA PRO A 23 81.357 -1.657 3.559 1.00 0.00 C ATOM 113 C PRO A 23 81.170 -0.253 2.992 1.00 0.00 C ATOM 114 O PRO A 23 80.105 0.085 2.477 1.00 0.00 O ATOM 115 CB PRO A 23 80.916 -1.713 5.021 1.00 0.00 C ATOM 116 CG PRO A 23 81.816 -2.724 5.643 1.00 0.00 C ATOM 117 CD PRO A 23 83.137 -2.602 4.931 1.00 0.00 C ATOM 0 HA PRO A 23 80.779 -2.311 2.906 1.00 0.00 H new ATOM 0 HB2 PRO A 23 81.017 -0.741 5.504 1.00 0.00 H new ATOM 0 HB3 PRO A 23 79.870 -2.005 5.109 1.00 0.00 H new ATOM 0 HG2 PRO A 23 81.931 -2.539 6.711 1.00 0.00 H new ATOM 0 HG3 PRO A 23 81.407 -3.729 5.536 1.00 0.00 H new ATOM 0 HD2 PRO A 23 83.826 -1.954 5.472 1.00 0.00 H new ATOM 0 HD3 PRO A 23 83.627 -3.570 4.824 1.00 0.00 H new ATOM 125 N GLY A 24 82.221 0.558 3.092 1.00 0.00 N ATOM 126 CA GLY A 24 82.166 1.911 2.588 1.00 0.00 C ATOM 127 C GLY A 24 82.893 2.079 1.263 1.00 0.00 C ATOM 128 O GLY A 24 82.258 2.316 0.235 1.00 0.00 O ATOM 0 H GLY A 24 83.111 0.296 3.516 1.00 0.00 H new ATOM 0 HA2 GLY A 24 81.124 2.205 2.465 1.00 0.00 H new ATOM 0 HA3 GLY A 24 82.603 2.586 3.324 1.00 0.00 H new ATOM 132 N CYS A 25 84.228 1.978 1.284 1.00 0.00 N ATOM 133 CA CYS A 25 85.024 2.151 0.064 1.00 0.00 C ATOM 134 C CYS A 25 84.381 1.453 -1.134 1.00 0.00 C ATOM 135 O CYS A 25 83.683 0.449 -0.982 1.00 0.00 O ATOM 136 CB CYS A 25 86.469 1.653 0.230 1.00 0.00 C ATOM 137 SG CYS A 25 87.491 2.086 -1.229 1.00 0.00 S ATOM 0 H CYS A 25 84.774 1.780 2.122 1.00 0.00 H new ATOM 0 HA CYS A 25 85.052 3.225 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 25 86.907 2.091 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 25 86.470 0.572 0.370 1.00 0.00 H new ATOM 0 HG CYS A 25 88.091 3.220 -1.018 1.00 0.00 H new ATOM 142 N ASP A 26 84.627 1.994 -2.325 1.00 0.00 N ATOM 143 CA ASP A 26 84.079 1.432 -3.553 1.00 0.00 C ATOM 144 C ASP A 26 85.135 0.624 -4.294 1.00 0.00 C ATOM 145 O ASP A 26 84.878 -0.497 -4.731 1.00 0.00 O ATOM 146 CB ASP A 26 83.551 2.551 -4.452 1.00 0.00 C ATOM 147 CG ASP A 26 82.686 2.028 -5.582 1.00 0.00 C ATOM 148 OD1 ASP A 26 81.527 1.646 -5.315 1.00 0.00 O ATOM 149 OD2 ASP A 26 83.167 2.003 -6.734 1.00 0.00 O ATOM 0 H ASP A 26 85.204 2.823 -2.464 1.00 0.00 H new ATOM 0 HA ASP A 26 83.257 0.767 -3.290 1.00 0.00 H new ATOM 0 HB2 ASP A 26 82.973 3.253 -3.851 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.392 3.105 -4.869 1.00 0.00 H new ATOM 154 N GLY A 27 86.322 1.200 -4.435 1.00 0.00 N ATOM 155 CA GLY A 27 87.397 0.514 -5.125 1.00 0.00 C ATOM 156 C GLY A 27 87.567 0.989 -6.544 1.00 0.00 C ATOM 157 O GLY A 27 87.564 0.196 -7.488 1.00 0.00 O ATOM 0 H GLY A 27 86.559 2.128 -4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 27 88.329 0.666 -4.580 1.00 0.00 H new ATOM 0 HA3 GLY A 27 87.199 -0.558 -5.125 1.00 0.00 H new ATOM 161 N THR A 28 87.711 2.289 -6.685 1.00 0.00 N ATOM 162 CA THR A 28 87.889 2.912 -7.978 1.00 0.00 C ATOM 163 C THR A 28 88.562 4.280 -7.840 1.00 0.00 C ATOM 164 O THR A 28 88.078 5.146 -7.111 1.00 0.00 O ATOM 165 CB THR A 28 86.527 3.038 -8.665 1.00 0.00 C ATOM 166 OG1 THR A 28 86.462 2.204 -9.808 1.00 0.00 O ATOM 167 CG2 THR A 28 86.172 4.446 -9.103 1.00 0.00 C ATOM 0 H THR A 28 87.708 2.945 -5.904 1.00 0.00 H new ATOM 0 HA THR A 28 88.543 2.290 -8.589 1.00 0.00 H new ATOM 0 HB THR A 28 85.809 2.735 -7.903 1.00 0.00 H new ATOM 0 HG1 THR A 28 87.331 2.200 -10.260 1.00 0.00 H new ATOM 0 HG21 THR A 28 85.192 4.442 -9.580 1.00 0.00 H new ATOM 0 HG22 THR A 28 86.150 5.103 -8.233 1.00 0.00 H new ATOM 0 HG23 THR A 28 86.918 4.806 -9.811 1.00 0.00 H new ATOM 175 N GLY A 29 89.666 4.470 -8.562 1.00 0.00 N ATOM 176 CA GLY A 29 90.386 5.736 -8.522 1.00 0.00 C ATOM 177 C GLY A 29 91.744 5.629 -7.845 1.00 0.00 C ATOM 178 O GLY A 29 92.552 6.541 -7.913 1.00 0.00 O ATOM 0 H GLY A 29 90.077 3.767 -9.177 1.00 0.00 H new ATOM 0 HA2 GLY A 29 90.522 6.102 -9.540 1.00 0.00 H new ATOM 0 HA3 GLY A 29 89.781 6.475 -7.996 1.00 0.00 H new ATOM 182 N HIS A 30 92.016 4.509 -7.206 1.00 0.00 N ATOM 183 CA HIS A 30 93.300 4.315 -6.541 1.00 0.00 C ATOM 184 C HIS A 30 93.689 5.525 -5.693 1.00 0.00 C ATOM 185 O HIS A 30 92.925 6.459 -5.535 1.00 0.00 O ATOM 186 CB HIS A 30 94.344 4.089 -7.609 1.00 0.00 C ATOM 187 CG HIS A 30 95.458 3.150 -7.259 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.737 3.607 -7.062 1.00 0.00 N ATOM 189 CD2 HIS A 30 95.455 1.797 -7.186 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.483 2.531 -6.885 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.749 1.411 -6.948 1.00 0.00 N ATOM 0 H HIS A 30 91.373 3.721 -7.130 1.00 0.00 H new ATOM 0 HA HIS A 30 93.228 3.459 -5.870 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.845 3.711 -8.501 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.779 5.053 -7.872 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.599 1.148 -7.294 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.549 2.551 -6.712 1.00 0.00 H new ATOM 0 HE2 HIS A 30 97.088 0.455 -6.840 1.00 0.00 H new ATOM 199 N VAL A 31 94.886 5.470 -5.148 1.00 0.00 N ATOM 200 CA VAL A 31 95.425 6.537 -4.285 1.00 0.00 C ATOM 201 C VAL A 31 95.338 7.955 -4.873 1.00 0.00 C ATOM 202 O VAL A 31 95.205 8.911 -4.111 1.00 0.00 O ATOM 203 CB VAL A 31 96.892 6.252 -3.909 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.780 6.261 -5.144 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.388 7.253 -2.875 1.00 0.00 C ATOM 0 H VAL A 31 95.526 4.687 -5.283 1.00 0.00 H new ATOM 0 HA VAL A 31 94.781 6.520 -3.406 1.00 0.00 H new ATOM 0 HB VAL A 31 96.942 5.257 -3.467 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.810 6.057 -4.853 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.442 5.494 -5.841 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.725 7.238 -5.625 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.426 7.033 -2.624 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.319 8.262 -3.283 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.775 7.182 -1.977 1.00 0.00 H new ATOM 215 N THR A 32 95.424 8.127 -6.195 1.00 0.00 N ATOM 216 CA THR A 32 95.370 9.467 -6.762 1.00 0.00 C ATOM 217 C THR A 32 94.156 9.660 -7.653 1.00 0.00 C ATOM 218 O THR A 32 94.015 10.705 -8.283 1.00 0.00 O ATOM 219 CB THR A 32 96.639 9.744 -7.569 1.00 0.00 C ATOM 220 OG1 THR A 32 96.572 9.105 -8.831 1.00 0.00 O ATOM 221 CG2 THR A 32 97.906 9.275 -6.884 1.00 0.00 C ATOM 0 H THR A 32 95.529 7.373 -6.874 1.00 0.00 H new ATOM 0 HA THR A 32 95.293 10.168 -5.931 1.00 0.00 H new ATOM 0 HB THR A 32 96.686 10.828 -7.671 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.157 8.223 -8.729 1.00 0.00 H new ATOM 0 HG21 THR A 32 98.766 9.504 -7.513 1.00 0.00 H new ATOM 0 HG22 THR A 32 98.012 9.784 -5.926 1.00 0.00 H new ATOM 0 HG23 THR A 32 97.853 8.199 -6.719 1.00 0.00 H new ATOM 229 N GLY A 33 93.290 8.661 -7.727 1.00 0.00 N ATOM 230 CA GLY A 33 92.136 8.779 -8.580 1.00 0.00 C ATOM 231 C GLY A 33 92.545 8.702 -10.029 1.00 0.00 C ATOM 232 O GLY A 33 91.798 9.111 -10.918 1.00 0.00 O ATOM 0 H GLY A 33 93.367 7.782 -7.216 1.00 0.00 H new ATOM 0 HA2 GLY A 33 91.425 7.984 -8.353 1.00 0.00 H new ATOM 0 HA3 GLY A 33 91.629 9.725 -8.388 1.00 0.00 H new ATOM 236 N LEU A 34 93.758 8.193 -10.260 1.00 0.00 N ATOM 237 CA LEU A 34 94.290 8.101 -11.614 1.00 0.00 C ATOM 238 C LEU A 34 94.704 6.691 -11.989 1.00 0.00 C ATOM 239 O LEU A 34 95.307 6.490 -13.046 1.00 0.00 O ATOM 240 CB LEU A 34 95.483 9.030 -11.776 1.00 0.00 C ATOM 241 CG LEU A 34 95.290 10.363 -11.094 1.00 0.00 C ATOM 242 CD1 LEU A 34 96.627 10.995 -10.735 1.00 0.00 C ATOM 243 CD2 LEU A 34 94.463 11.299 -11.963 1.00 0.00 C ATOM 0 H LEU A 34 94.381 7.843 -9.533 1.00 0.00 H new ATOM 0 HA LEU A 34 93.483 8.399 -12.284 1.00 0.00 H new ATOM 0 HB2 LEU A 34 96.371 8.546 -11.370 1.00 0.00 H new ATOM 0 HB3 LEU A 34 95.667 9.195 -12.838 1.00 0.00 H new ATOM 0 HG LEU A 34 94.744 10.189 -10.167 1.00 0.00 H new ATOM 0 HD11 LEU A 34 96.456 11.954 -10.245 1.00 0.00 H new ATOM 0 HD12 LEU A 34 97.172 10.335 -10.060 1.00 0.00 H new ATOM 0 HD13 LEU A 34 97.212 11.150 -11.642 1.00 0.00 H new ATOM 0 HD21 LEU A 34 94.337 12.253 -11.452 1.00 0.00 H new ATOM 0 HD22 LEU A 34 94.974 11.461 -12.912 1.00 0.00 H new ATOM 0 HD23 LEU A 34 93.485 10.854 -12.148 1.00 0.00 H new ATOM 255 N TYR A 35 94.385 5.707 -11.154 1.00 0.00 N ATOM 256 CA TYR A 35 94.758 4.338 -11.492 1.00 0.00 C ATOM 257 C TYR A 35 93.518 3.566 -11.901 1.00 0.00 C ATOM 258 O TYR A 35 92.398 4.028 -11.679 1.00 0.00 O ATOM 259 CB TYR A 35 95.443 3.623 -10.328 1.00 0.00 C ATOM 260 CG TYR A 35 96.688 4.304 -9.799 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.641 5.611 -9.356 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.904 3.634 -9.733 1.00 0.00 C ATOM 263 CE1 TYR A 35 97.766 6.240 -8.863 1.00 0.00 C ATOM 264 CE2 TYR A 35 99.036 4.256 -9.242 1.00 0.00 C ATOM 265 CZ TYR A 35 98.961 5.560 -8.812 1.00 0.00 C ATOM 266 OH TYR A 35 100.085 6.185 -8.321 1.00 0.00 O ATOM 0 H TYR A 35 93.888 5.823 -10.271 1.00 0.00 H new ATOM 0 HA TYR A 35 95.470 4.382 -12.316 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.728 3.523 -9.512 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.707 2.614 -10.646 1.00 0.00 H new ATOM 0 HD1 TYR A 35 95.707 6.151 -9.396 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.965 2.610 -10.071 1.00 0.00 H new ATOM 0 HE1 TYR A 35 97.709 7.262 -8.519 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.973 3.722 -9.196 1.00 0.00 H new ATOM 0 HH TYR A 35 100.844 5.566 -8.353 1.00 0.00 H new ATOM 276 N PRO A 36 93.673 2.376 -12.494 1.00 0.00 N ATOM 277 CA PRO A 36 92.524 1.573 -12.889 1.00 0.00 C ATOM 278 C PRO A 36 91.832 0.978 -11.669 1.00 0.00 C ATOM 279 O PRO A 36 91.392 -0.172 -11.699 1.00 0.00 O ATOM 280 CB PRO A 36 93.134 0.475 -13.760 1.00 0.00 C ATOM 281 CG PRO A 36 94.540 0.346 -13.279 1.00 0.00 C ATOM 282 CD PRO A 36 94.954 1.715 -12.811 1.00 0.00 C ATOM 0 HA PRO A 36 91.762 2.152 -13.411 1.00 0.00 H new ATOM 0 HB2 PRO A 36 92.591 -0.464 -13.652 1.00 0.00 H new ATOM 0 HB3 PRO A 36 93.100 0.743 -14.816 1.00 0.00 H new ATOM 0 HG2 PRO A 36 94.608 -0.379 -12.468 1.00 0.00 H new ATOM 0 HG3 PRO A 36 95.193 -0.006 -14.077 1.00 0.00 H new ATOM 0 HD2 PRO A 36 95.604 1.661 -11.938 1.00 0.00 H new ATOM 0 HD3 PRO A 36 95.503 2.254 -13.583 1.00 0.00 H new ATOM 290 N HIS A 37 91.774 1.766 -10.581 1.00 0.00 N ATOM 291 CA HIS A 37 91.178 1.344 -9.328 1.00 0.00 C ATOM 292 C HIS A 37 92.232 0.687 -8.484 1.00 0.00 C ATOM 293 O HIS A 37 93.380 0.546 -8.899 1.00 0.00 O ATOM 294 CB HIS A 37 89.995 0.387 -9.507 1.00 0.00 C ATOM 295 CG HIS A 37 89.138 0.673 -10.703 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.806 1.860 -11.260 1.00 0.00 N flip ATOM 297 CD2 HIS A 37 88.549 -0.340 -11.420 1.00 0.00 C flip ATOM 298 CE1 HIS A 37 88.002 1.582 -12.336 1.00 0.00 C flip ATOM 299 NE2 HIS A 37 87.876 0.249 -12.391 1.00 0.00 N flip ATOM 0 H HIS A 37 92.145 2.716 -10.559 1.00 0.00 H new ATOM 0 HA HIS A 37 90.783 2.237 -8.843 1.00 0.00 H new ATOM 0 HB2 HIS A 37 90.376 -0.631 -9.585 1.00 0.00 H new ATOM 0 HB3 HIS A 37 89.373 0.427 -8.613 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.622 -1.400 -11.229 1.00 0.00 H new ATOM 0 HE1 HIS A 37 87.556 2.299 -13.009 1.00 0.00 H new ATOM 0 HE2 HIS A 37 87.329 -0.248 -13.094 1.00 0.00 H new ATOM 307 N HIS A 38 91.831 0.269 -7.311 1.00 0.00 N ATOM 308 CA HIS A 38 92.735 -0.408 -6.400 1.00 0.00 C ATOM 309 C HIS A 38 92.110 -1.707 -5.930 1.00 0.00 C ATOM 310 O HIS A 38 92.729 -2.766 -6.003 1.00 0.00 O ATOM 311 CB HIS A 38 93.102 0.490 -5.213 1.00 0.00 C ATOM 312 CG HIS A 38 91.931 0.997 -4.427 1.00 0.00 C ATOM 313 ND1 HIS A 38 91.193 2.106 -4.772 1.00 0.00 N ATOM 314 CD2 HIS A 38 91.393 0.530 -3.276 1.00 0.00 C ATOM 315 CE1 HIS A 38 90.234 2.267 -3.834 1.00 0.00 C ATOM 316 NE2 HIS A 38 90.317 1.332 -2.897 1.00 0.00 N ATOM 0 H HIS A 38 90.881 0.383 -6.958 1.00 0.00 H new ATOM 0 HA HIS A 38 93.660 -0.635 -6.930 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.759 -0.066 -4.544 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.671 1.343 -5.582 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.745 -0.335 -2.732 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.496 3.055 -3.846 1.00 0.00 H new ATOM 0 HE2 HIS A 38 89.722 1.223 -2.076 1.00 0.00 H new ATOM 324 N ARG A 39 90.866 -1.622 -5.463 1.00 0.00 N ATOM 325 CA ARG A 39 90.138 -2.797 -4.997 1.00 0.00 C ATOM 326 C ARG A 39 91.040 -3.728 -4.189 1.00 0.00 C ATOM 327 O ARG A 39 90.817 -4.939 -4.154 1.00 0.00 O ATOM 328 CB ARG A 39 89.553 -3.554 -6.196 1.00 0.00 C ATOM 329 CG ARG A 39 88.064 -3.844 -6.080 1.00 0.00 C ATOM 330 CD ARG A 39 87.228 -2.723 -6.675 1.00 0.00 C ATOM 331 NE ARG A 39 85.927 -2.599 -6.021 1.00 0.00 N ATOM 332 CZ ARG A 39 84.840 -3.279 -6.386 1.00 0.00 C ATOM 333 NH1 ARG A 39 84.893 -4.145 -7.390 1.00 0.00 N ATOM 334 NH2 ARG A 39 83.696 -3.093 -5.741 1.00 0.00 N ATOM 0 H ARG A 39 90.342 -0.750 -5.398 1.00 0.00 H new ATOM 0 HA ARG A 39 89.332 -2.458 -4.346 1.00 0.00 H new ATOM 0 HB2 ARG A 39 89.730 -2.972 -7.101 1.00 0.00 H new ATOM 0 HB3 ARG A 39 90.088 -4.496 -6.313 1.00 0.00 H new ATOM 0 HG2 ARG A 39 87.834 -4.780 -6.589 1.00 0.00 H new ATOM 0 HG3 ARG A 39 87.800 -3.979 -5.031 1.00 0.00 H new ATOM 0 HD2 ARG A 39 87.769 -1.781 -6.585 1.00 0.00 H new ATOM 0 HD3 ARG A 39 87.082 -2.906 -7.739 1.00 0.00 H new ATOM 0 HE ARG A 39 85.846 -1.952 -5.237 1.00 0.00 H new ATOM 0 HH11 ARG A 39 85.770 -4.294 -7.889 1.00 0.00 H new ATOM 0 HH12 ARG A 39 84.057 -4.661 -7.663 1.00 0.00 H new ATOM 0 HH21 ARG A 39 83.649 -2.430 -4.967 1.00 0.00 H new ATOM 0 HH22 ARG A 39 82.863 -3.613 -6.019 1.00 0.00 H new ATOM 348 N SER A 40 92.071 -3.170 -3.554 1.00 0.00 N ATOM 349 CA SER A 40 92.986 -3.995 -2.777 1.00 0.00 C ATOM 350 C SER A 40 94.026 -3.188 -1.998 1.00 0.00 C ATOM 351 O SER A 40 95.046 -3.745 -1.591 1.00 0.00 O ATOM 352 CB SER A 40 93.697 -4.992 -3.696 1.00 0.00 C ATOM 353 OG SER A 40 92.948 -6.186 -3.829 1.00 0.00 O ATOM 0 H SER A 40 92.288 -2.173 -3.563 1.00 0.00 H new ATOM 0 HA SER A 40 92.377 -4.518 -2.040 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.848 -4.543 -4.677 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.684 -5.221 -3.295 1.00 0.00 H new ATOM 0 HG SER A 40 92.051 -5.974 -4.162 1.00 0.00 H new ATOM 359 N LEU A 41 93.786 -1.890 -1.776 1.00 0.00 N ATOM 360 CA LEU A 41 94.730 -1.074 -1.028 1.00 0.00 C ATOM 361 C LEU A 41 95.927 -0.723 -1.894 1.00 0.00 C ATOM 362 O LEU A 41 95.916 -0.964 -3.102 1.00 0.00 O ATOM 363 CB LEU A 41 95.177 -1.790 0.251 1.00 0.00 C ATOM 364 CG LEU A 41 94.070 -2.561 0.978 1.00 0.00 C ATOM 365 CD1 LEU A 41 94.639 -3.786 1.677 1.00 0.00 C ATOM 366 CD2 LEU A 41 93.359 -1.663 1.975 1.00 0.00 C ATOM 0 H LEU A 41 92.956 -1.394 -2.101 1.00 0.00 H new ATOM 0 HA LEU A 41 94.230 -0.150 -0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 41 95.979 -2.484 0.000 1.00 0.00 H new ATOM 0 HB3 LEU A 41 95.596 -1.053 0.936 1.00 0.00 H new ATOM 0 HG LEU A 41 93.344 -2.895 0.237 1.00 0.00 H new ATOM 0 HD11 LEU A 41 93.837 -4.319 2.187 1.00 0.00 H new ATOM 0 HD12 LEU A 41 95.101 -4.443 0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 41 95.388 -3.474 2.405 1.00 0.00 H new ATOM 0 HD21 LEU A 41 92.577 -2.229 2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 41 94.075 -1.297 2.710 1.00 0.00 H new ATOM 0 HD23 LEU A 41 92.914 -0.818 1.450 1.00 0.00 H new ATOM 378 N SER A 42 96.944 -0.121 -1.282 1.00 0.00 N ATOM 379 CA SER A 42 98.134 0.303 -2.015 1.00 0.00 C ATOM 380 C SER A 42 97.813 1.533 -2.864 1.00 0.00 C ATOM 381 O SER A 42 98.710 2.264 -3.285 1.00 0.00 O ATOM 382 CB SER A 42 98.673 -0.826 -2.898 1.00 0.00 C ATOM 383 OG SER A 42 98.882 -2.006 -2.144 1.00 0.00 O ATOM 0 H SER A 42 96.968 0.084 -0.283 1.00 0.00 H new ATOM 0 HA SER A 42 98.907 0.559 -1.291 1.00 0.00 H new ATOM 0 HB2 SER A 42 97.970 -1.027 -3.707 1.00 0.00 H new ATOM 0 HB3 SER A 42 99.610 -0.515 -3.360 1.00 0.00 H new ATOM 0 HG SER A 42 99.225 -2.713 -2.730 1.00 0.00 H new ATOM 389 N GLY A 43 96.519 1.762 -3.092 1.00 0.00 N ATOM 390 CA GLY A 43 96.069 2.894 -3.852 1.00 0.00 C ATOM 391 C GLY A 43 94.979 3.626 -3.112 1.00 0.00 C ATOM 392 O GLY A 43 95.251 4.455 -2.245 1.00 0.00 O ATOM 0 H GLY A 43 95.768 1.162 -2.750 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.904 3.568 -4.041 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.699 2.564 -4.823 1.00 0.00 H new ATOM 396 N CYS A 44 93.741 3.277 -3.434 1.00 0.00 N ATOM 397 CA CYS A 44 92.567 3.874 -2.785 1.00 0.00 C ATOM 398 C CYS A 44 92.570 5.406 -2.903 1.00 0.00 C ATOM 399 O CYS A 44 93.525 6.048 -2.499 1.00 0.00 O ATOM 400 CB CYS A 44 92.528 3.461 -1.311 1.00 0.00 C ATOM 401 SG CYS A 44 90.873 3.531 -0.555 1.00 0.00 S ATOM 0 H CYS A 44 93.516 2.580 -4.144 1.00 0.00 H new ATOM 0 HA CYS A 44 91.676 3.506 -3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.913 2.445 -1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.200 4.108 -0.747 1.00 0.00 H new ATOM 0 HG CYS A 44 90.129 4.367 -1.216 1.00 0.00 H new ATOM 406 N PRO A 45 91.524 6.015 -3.505 1.00 0.00 N ATOM 407 CA PRO A 45 91.446 7.466 -3.694 1.00 0.00 C ATOM 408 C PRO A 45 90.668 8.188 -2.603 1.00 0.00 C ATOM 409 O PRO A 45 90.097 9.247 -2.856 1.00 0.00 O ATOM 410 CB PRO A 45 90.674 7.584 -5.005 1.00 0.00 C ATOM 411 CG PRO A 45 89.796 6.370 -5.058 1.00 0.00 C ATOM 412 CD PRO A 45 90.361 5.346 -4.096 1.00 0.00 C ATOM 0 HA PRO A 45 92.438 7.917 -3.680 1.00 0.00 H new ATOM 0 HB2 PRO A 45 90.082 8.499 -5.032 1.00 0.00 H new ATOM 0 HB3 PRO A 45 91.351 7.617 -5.859 1.00 0.00 H new ATOM 0 HG2 PRO A 45 88.773 6.627 -4.784 1.00 0.00 H new ATOM 0 HG3 PRO A 45 89.764 5.966 -6.070 1.00 0.00 H new ATOM 0 HD2 PRO A 45 89.631 5.068 -3.335 1.00 0.00 H new ATOM 0 HD3 PRO A 45 90.648 4.430 -4.612 1.00 0.00 H new ATOM 420 N HIS A 46 90.589 7.612 -1.411 1.00 0.00 N ATOM 421 CA HIS A 46 89.818 8.227 -0.348 1.00 0.00 C ATOM 422 C HIS A 46 90.699 8.656 0.845 1.00 0.00 C ATOM 423 O HIS A 46 91.262 9.752 0.823 1.00 0.00 O ATOM 424 CB HIS A 46 88.716 7.252 0.043 1.00 0.00 C ATOM 425 CG HIS A 46 88.143 6.504 -1.126 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.148 5.176 -1.362 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 87.494 7.139 -2.156 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.494 4.974 -2.547 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.122 6.182 -2.990 1.00 0.00 N flip ATOM 0 H HIS A 46 91.043 6.733 -1.161 1.00 0.00 H new ATOM 0 HA HIS A 46 89.370 9.157 -0.699 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.112 6.537 0.764 1.00 0.00 H new ATOM 0 HB3 HIS A 46 87.917 7.799 0.543 1.00 0.00 H new ATOM 0 HD2 HIS A 46 87.323 8.200 -2.263 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.313 4.025 -3.031 1.00 0.00 H new ATOM 0 HE2 HIS A 46 86.616 6.344 -3.861 1.00 0.00 H new ATOM 437 N LYS A 47 90.814 7.816 1.888 1.00 0.00 N ATOM 438 CA LYS A 47 91.629 8.142 3.066 1.00 0.00 C ATOM 439 C LYS A 47 90.915 9.109 4.014 1.00 0.00 C ATOM 440 O LYS A 47 91.344 10.251 4.184 1.00 0.00 O ATOM 441 CB LYS A 47 92.985 8.720 2.639 1.00 0.00 C ATOM 442 CG LYS A 47 94.172 7.954 3.201 1.00 0.00 C ATOM 443 CD LYS A 47 95.341 8.877 3.511 1.00 0.00 C ATOM 444 CE LYS A 47 95.771 8.769 4.965 1.00 0.00 C ATOM 445 NZ LYS A 47 96.601 7.557 5.213 1.00 0.00 N ATOM 0 H LYS A 47 90.353 6.908 1.937 1.00 0.00 H new ATOM 0 HA LYS A 47 91.792 7.212 3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.045 8.721 1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.047 9.759 2.962 1.00 0.00 H new ATOM 0 HG2 LYS A 47 93.871 7.431 4.108 1.00 0.00 H new ATOM 0 HG3 LYS A 47 94.487 7.195 2.485 1.00 0.00 H new ATOM 0 HD2 LYS A 47 96.182 8.630 2.863 1.00 0.00 H new ATOM 0 HD3 LYS A 47 95.060 9.907 3.290 1.00 0.00 H new ATOM 0 HE2 LYS A 47 96.336 9.659 5.243 1.00 0.00 H new ATOM 0 HE3 LYS A 47 94.888 8.740 5.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 96.873 7.522 6.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 96.053 6.706 4.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 97.457 7.596 4.624 1.00 0.00 H new ATOM 459 N ASP A 48 89.835 8.647 4.653 1.00 0.00 N ATOM 460 CA ASP A 48 89.100 9.492 5.599 1.00 0.00 C ATOM 461 C ASP A 48 88.670 8.702 6.833 1.00 0.00 C ATOM 462 O ASP A 48 87.886 9.189 7.648 1.00 0.00 O ATOM 463 CB ASP A 48 87.882 10.132 4.933 1.00 0.00 C ATOM 464 CG ASP A 48 87.180 11.122 5.842 1.00 0.00 C ATOM 465 OD1 ASP A 48 87.788 11.538 6.851 1.00 0.00 O ATOM 466 OD2 ASP A 48 86.022 11.483 5.544 1.00 0.00 O ATOM 0 H ASP A 48 89.455 7.708 4.535 1.00 0.00 H new ATOM 0 HA ASP A 48 89.777 10.284 5.919 1.00 0.00 H new ATOM 0 HB2 ASP A 48 88.195 10.639 4.020 1.00 0.00 H new ATOM 0 HB3 ASP A 48 87.180 9.352 4.639 1.00 0.00 H new ATOM 471 N ARG A 49 89.199 7.485 6.959 1.00 0.00 N ATOM 472 CA ARG A 49 88.904 6.595 8.090 1.00 0.00 C ATOM 473 C ARG A 49 87.536 6.830 8.737 1.00 0.00 C ATOM 474 O ARG A 49 87.414 6.801 9.961 1.00 0.00 O ATOM 475 CB ARG A 49 89.997 6.718 9.154 1.00 0.00 C ATOM 476 CG ARG A 49 90.084 8.101 9.781 1.00 0.00 C ATOM 477 CD ARG A 49 89.759 8.073 11.268 1.00 0.00 C ATOM 478 NE ARG A 49 90.833 7.477 12.058 1.00 0.00 N ATOM 479 CZ ARG A 49 91.001 7.691 13.362 1.00 0.00 C ATOM 480 NH1 ARG A 49 90.173 8.490 14.025 1.00 0.00 N ATOM 481 NH2 ARG A 49 92.001 7.104 14.007 1.00 0.00 N ATOM 0 H ARG A 49 89.846 7.084 6.280 1.00 0.00 H new ATOM 0 HA ARG A 49 88.878 5.588 7.673 1.00 0.00 H new ATOM 0 HB2 ARG A 49 89.813 5.984 9.938 1.00 0.00 H new ATOM 0 HB3 ARG A 49 90.959 6.471 8.705 1.00 0.00 H new ATOM 0 HG2 ARG A 49 91.087 8.502 9.636 1.00 0.00 H new ATOM 0 HG3 ARG A 49 89.395 8.774 9.272 1.00 0.00 H new ATOM 0 HD2 ARG A 49 89.575 9.089 11.617 1.00 0.00 H new ATOM 0 HD3 ARG A 49 88.839 7.510 11.426 1.00 0.00 H new ATOM 0 HE ARG A 49 91.493 6.861 11.584 1.00 0.00 H new ATOM 0 HH11 ARG A 49 89.402 8.945 13.536 1.00 0.00 H new ATOM 0 HH12 ARG A 49 90.308 8.649 15.023 1.00 0.00 H new ATOM 0 HH21 ARG A 49 92.641 6.489 13.504 1.00 0.00 H new ATOM 0 HH22 ARG A 49 92.130 7.268 15.005 1.00 0.00 H new ATOM 495 N VAL A 50 86.507 7.016 7.923 1.00 0.00 N ATOM 496 CA VAL A 50 85.153 7.213 8.451 1.00 0.00 C ATOM 497 C VAL A 50 84.093 6.861 7.403 1.00 0.00 C ATOM 498 O VAL A 50 83.247 5.998 7.640 1.00 0.00 O ATOM 499 CB VAL A 50 84.924 8.656 8.966 1.00 0.00 C ATOM 500 CG1 VAL A 50 83.495 8.826 9.464 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.913 8.997 10.069 1.00 0.00 C ATOM 0 H VAL A 50 86.575 7.036 6.905 1.00 0.00 H new ATOM 0 HA VAL A 50 85.054 6.536 9.300 1.00 0.00 H new ATOM 0 HB VAL A 50 85.086 9.343 8.135 1.00 0.00 H new ATOM 0 HG11 VAL A 50 83.353 9.846 9.822 1.00 0.00 H new ATOM 0 HG12 VAL A 50 82.799 8.628 8.649 1.00 0.00 H new ATOM 0 HG13 VAL A 50 83.308 8.126 10.279 1.00 0.00 H new ATOM 0 HG21 VAL A 50 85.734 10.015 10.416 1.00 0.00 H new ATOM 0 HG22 VAL A 50 85.785 8.303 10.900 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.929 8.918 9.683 1.00 0.00 H new ATOM 511 N PRO A 51 84.128 7.509 6.228 1.00 0.00 N ATOM 512 CA PRO A 51 83.185 7.255 5.150 1.00 0.00 C ATOM 513 C PRO A 51 83.762 6.279 4.133 1.00 0.00 C ATOM 514 O PRO A 51 84.894 5.826 4.289 1.00 0.00 O ATOM 515 CB PRO A 51 83.034 8.648 4.536 1.00 0.00 C ATOM 516 CG PRO A 51 84.334 9.350 4.801 1.00 0.00 C ATOM 517 CD PRO A 51 85.092 8.536 5.827 1.00 0.00 C ATOM 0 HA PRO A 51 82.248 6.807 5.481 1.00 0.00 H new ATOM 0 HB2 PRO A 51 82.834 8.585 3.466 1.00 0.00 H new ATOM 0 HB3 PRO A 51 82.199 9.186 4.986 1.00 0.00 H new ATOM 0 HG2 PRO A 51 84.913 9.443 3.882 1.00 0.00 H new ATOM 0 HG3 PRO A 51 84.156 10.360 5.169 1.00 0.00 H new ATOM 0 HD2 PRO A 51 85.995 8.096 5.403 1.00 0.00 H new ATOM 0 HD3 PRO A 51 85.403 9.147 6.674 1.00 0.00 H new ATOM 525 N PRO A 52 83.017 5.947 3.063 1.00 0.00 N ATOM 526 CA PRO A 52 83.511 5.036 2.025 1.00 0.00 C ATOM 527 C PRO A 52 84.886 5.474 1.532 1.00 0.00 C ATOM 528 O PRO A 52 84.995 6.206 0.549 1.00 0.00 O ATOM 529 CB PRO A 52 82.464 5.161 0.901 1.00 0.00 C ATOM 530 CG PRO A 52 81.635 6.353 1.261 1.00 0.00 C ATOM 531 CD PRO A 52 81.666 6.431 2.758 1.00 0.00 C ATOM 0 HA PRO A 52 83.629 4.013 2.382 1.00 0.00 H new ATOM 0 HB2 PRO A 52 82.943 5.294 -0.069 1.00 0.00 H new ATOM 0 HB3 PRO A 52 81.851 4.262 0.833 1.00 0.00 H new ATOM 0 HG2 PRO A 52 82.039 7.261 0.813 1.00 0.00 H new ATOM 0 HG3 PRO A 52 80.614 6.245 0.896 1.00 0.00 H new ATOM 0 HD2 PRO A 52 81.507 7.448 3.117 1.00 0.00 H new ATOM 0 HD3 PRO A 52 80.897 5.808 3.215 1.00 0.00 H new ATOM 539 N GLU A 53 85.930 5.057 2.252 1.00 0.00 N ATOM 540 CA GLU A 53 87.290 5.442 1.923 1.00 0.00 C ATOM 541 C GLU A 53 88.287 4.291 2.104 1.00 0.00 C ATOM 542 O GLU A 53 88.462 3.455 1.213 1.00 0.00 O ATOM 543 CB GLU A 53 87.683 6.651 2.787 1.00 0.00 C ATOM 544 CG GLU A 53 86.768 7.857 2.598 1.00 0.00 C ATOM 545 CD GLU A 53 87.505 9.122 2.204 1.00 0.00 C ATOM 546 OE1 GLU A 53 88.709 9.224 2.496 1.00 0.00 O ATOM 547 OE2 GLU A 53 86.871 10.011 1.598 1.00 0.00 O ATOM 0 H GLU A 53 85.851 4.451 3.068 1.00 0.00 H new ATOM 0 HA GLU A 53 87.326 5.709 0.867 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.671 6.357 3.836 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.706 6.941 2.549 1.00 0.00 H new ATOM 0 HG2 GLU A 53 86.028 7.624 1.833 1.00 0.00 H new ATOM 0 HG3 GLU A 53 86.223 8.038 3.524 1.00 0.00 H new ATOM 554 N ILE A 54 88.946 4.274 3.253 1.00 0.00 N ATOM 555 CA ILE A 54 89.929 3.255 3.594 1.00 0.00 C ATOM 556 C ILE A 54 89.865 3.001 5.088 1.00 0.00 C ATOM 557 O ILE A 54 90.854 2.609 5.712 1.00 0.00 O ATOM 558 CB ILE A 54 91.381 3.658 3.231 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.425 5.003 2.510 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.037 2.582 2.386 1.00 0.00 C ATOM 561 CD1 ILE A 54 92.829 5.467 2.203 1.00 0.00 C ATOM 0 H ILE A 54 88.812 4.974 3.983 1.00 0.00 H new ATOM 0 HA ILE A 54 89.682 2.366 3.014 1.00 0.00 H new ATOM 0 HB ILE A 54 91.938 3.761 4.162 1.00 0.00 H new ATOM 0 HG12 ILE A 54 90.862 4.928 1.579 1.00 0.00 H new ATOM 0 HG13 ILE A 54 90.927 5.754 3.124 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.056 2.882 2.141 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.059 1.645 2.943 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.468 2.444 1.466 1.00 0.00 H new ATOM 0 HD11 ILE A 54 92.791 6.428 1.691 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.388 5.573 3.132 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.323 4.735 1.564 1.00 0.00 H new ATOM 573 N LEU A 55 88.695 3.271 5.664 1.00 0.00 N ATOM 574 CA LEU A 55 88.481 3.104 7.100 1.00 0.00 C ATOM 575 C LEU A 55 88.967 1.745 7.585 1.00 0.00 C ATOM 576 O LEU A 55 89.198 1.545 8.777 1.00 0.00 O ATOM 577 CB LEU A 55 87.000 3.286 7.448 1.00 0.00 C ATOM 578 CG LEU A 55 86.644 3.068 8.922 1.00 0.00 C ATOM 579 CD1 LEU A 55 85.540 4.021 9.356 1.00 0.00 C ATOM 580 CD2 LEU A 55 86.224 1.625 9.160 1.00 0.00 C ATOM 0 H LEU A 55 87.877 3.608 5.155 1.00 0.00 H new ATOM 0 HA LEU A 55 89.064 3.872 7.609 1.00 0.00 H new ATOM 0 HB2 LEU A 55 86.698 4.294 7.163 1.00 0.00 H new ATOM 0 HB3 LEU A 55 86.414 2.594 6.843 1.00 0.00 H new ATOM 0 HG LEU A 55 87.530 3.275 9.522 1.00 0.00 H new ATOM 0 HD11 LEU A 55 85.303 3.849 10.406 1.00 0.00 H new ATOM 0 HD12 LEU A 55 85.875 5.050 9.223 1.00 0.00 H new ATOM 0 HD13 LEU A 55 84.651 3.848 8.750 1.00 0.00 H new ATOM 0 HD21 LEU A 55 85.975 1.487 10.212 1.00 0.00 H new ATOM 0 HD22 LEU A 55 85.353 1.394 8.547 1.00 0.00 H new ATOM 0 HD23 LEU A 55 87.044 0.958 8.891 1.00 0.00 H new