USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 204 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 Single : A 5 SER OG : rot 34:sc= 0.00699 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.566 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -2.2 K(o=-2.2,f=-5.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -3.22! C(o=-3.2!,f=-4!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 60 N SER A 5 -1.743 -3.826 -4.012 1.00 74.14 N ATOM 61 CA SER A 5 -0.434 -3.810 -4.654 1.00 3.15 C ATOM 62 C SER A 5 0.674 -3.607 -3.625 1.00 22.43 C ATOM 63 O SER A 5 0.616 -2.693 -2.803 1.00 62.22 O ATOM 64 CB SER A 5 -0.374 -2.703 -5.709 1.00 1.10 C ATOM 65 OG SER A 5 -1.231 -2.992 -6.800 1.00 65.33 O ATOM 0 HA SER A 5 -0.283 -4.774 -5.139 1.00 3.15 H new ATOM 0 HB2 SER A 5 -0.660 -1.752 -5.260 1.00 1.10 H new ATOM 0 HB3 SER A 5 0.650 -2.592 -6.066 1.00 1.10 H new ATOM 0 HG SER A 5 -2.027 -3.463 -6.475 1.00 65.33 H new ATOM 70 N LYS A 6 1.685 -4.469 -3.676 1.00 63.22 N ATOM 71 CA LYS A 6 2.808 -4.387 -2.751 1.00 23.23 C ATOM 72 C LYS A 6 3.627 -3.124 -3.000 1.00 70.44 C ATOM 73 O LYS A 6 3.657 -2.603 -4.114 1.00 53.11 O ATOM 74 CB LYS A 6 3.702 -5.622 -2.890 1.00 61.32 C ATOM 75 CG LYS A 6 4.237 -5.829 -4.297 1.00 34.13 C ATOM 76 CD LYS A 6 3.705 -7.112 -4.912 1.00 32.35 C ATOM 77 CE LYS A 6 4.504 -8.323 -4.457 1.00 13.43 C ATOM 78 NZ LYS A 6 4.261 -9.508 -5.325 1.00 4.02 N ATOM 0 H LYS A 6 1.749 -5.233 -4.349 1.00 63.22 H new ATOM 0 HA LYS A 6 2.409 -4.347 -1.738 1.00 23.23 H new ATOM 0 HB2 LYS A 6 4.541 -5.532 -2.200 1.00 61.32 H new ATOM 0 HB3 LYS A 6 3.137 -6.505 -2.591 1.00 61.32 H new ATOM 0 HG2 LYS A 6 3.957 -4.981 -4.922 1.00 34.13 H new ATOM 0 HG3 LYS A 6 5.326 -5.861 -4.272 1.00 34.13 H new ATOM 0 HD2 LYS A 6 2.658 -7.241 -4.637 1.00 32.35 H new ATOM 0 HD3 LYS A 6 3.742 -7.038 -5.999 1.00 32.35 H new ATOM 0 HE2 LYS A 6 5.567 -8.080 -4.464 1.00 13.43 H new ATOM 0 HE3 LYS A 6 4.239 -8.567 -3.428 1.00 13.43 H new ATOM 0 HZ1 LYS A 6 4.824 -10.312 -4.981 1.00 4.02 H new ATOM 0 HZ2 LYS A 6 3.251 -9.756 -5.299 1.00 4.02 H new ATOM 0 HZ3 LYS A 6 4.537 -9.285 -6.302 1.00 4.02 H new ATOM 88 N GLU A 7 4.289 -2.639 -1.954 1.00 44.34 N ATOM 89 CA GLU A 7 5.107 -1.437 -2.061 1.00 2.31 C ATOM 90 C GLU A 7 4.272 -0.249 -2.529 1.00 45.45 C ATOM 91 O GLU A 7 3.044 -0.322 -2.582 1.00 20.11 O ATOM 92 CB GLU A 7 6.270 -1.669 -3.028 1.00 51.00 C ATOM 93 CG GLU A 7 7.632 -1.358 -2.430 1.00 74.24 C ATOM 94 CD GLU A 7 8.775 -1.891 -3.271 1.00 30.31 C ATOM 95 OE1 GLU A 7 8.989 -3.122 -3.268 1.00 3.32 O ATOM 96 OE2 GLU A 7 9.455 -1.080 -3.932 1.00 23.01 O ATOM 0 H GLU A 7 4.275 -3.059 -1.025 1.00 44.34 H new ATOM 0 HA GLU A 7 5.505 -1.211 -1.072 1.00 2.31 H new ATOM 0 HB2 GLU A 7 6.256 -2.708 -3.357 1.00 51.00 H new ATOM 0 HB3 GLU A 7 6.123 -1.052 -3.914 1.00 51.00 H new ATOM 0 HG2 GLU A 7 7.739 -0.279 -2.321 1.00 74.24 H new ATOM 0 HG3 GLU A 7 7.692 -1.787 -1.430 1.00 74.24 H new ATOM 101 N TYR A 8 4.947 0.845 -2.867 1.00 70.24 N ATOM 102 CA TYR A 8 4.267 2.050 -3.327 1.00 24.35 C ATOM 103 C TYR A 8 3.292 1.728 -4.456 1.00 73.52 C ATOM 104 O TYR A 8 3.668 1.134 -5.466 1.00 74.11 O ATOM 105 CB TYR A 8 5.288 3.087 -3.802 1.00 12.11 C ATOM 106 CG TYR A 8 6.169 2.597 -4.929 1.00 53.23 C ATOM 107 CD1 TYR A 8 7.321 1.866 -4.669 1.00 34.32 C ATOM 108 CD2 TYR A 8 5.850 2.868 -6.253 1.00 21.14 C ATOM 109 CE1 TYR A 8 8.129 1.417 -5.695 1.00 31.32 C ATOM 110 CE2 TYR A 8 6.652 2.423 -7.286 1.00 20.32 C ATOM 111 CZ TYR A 8 7.790 1.698 -7.003 1.00 14.33 C ATOM 112 OH TYR A 8 8.592 1.253 -8.029 1.00 54.35 O ATOM 0 H TYR A 8 5.963 0.922 -2.831 1.00 70.24 H new ATOM 0 HA TYR A 8 3.703 2.461 -2.489 1.00 24.35 H new ATOM 0 HB2 TYR A 8 4.759 3.982 -4.129 1.00 12.11 H new ATOM 0 HB3 TYR A 8 5.917 3.377 -2.960 1.00 12.11 H new ATOM 0 HD1 TYR A 8 7.590 1.645 -3.647 1.00 34.32 H new ATOM 0 HD2 TYR A 8 4.960 3.436 -6.479 1.00 21.14 H new ATOM 0 HE1 TYR A 8 9.021 0.849 -5.475 1.00 31.32 H new ATOM 0 HE2 TYR A 8 6.389 2.642 -8.310 1.00 20.32 H new ATOM 0 HH TYR A 8 8.212 1.534 -8.887 1.00 54.35 H new ATOM 121 N GLU A 9 2.035 2.125 -4.274 1.00 5.54 N ATOM 122 CA GLU A 9 1.005 1.880 -5.277 1.00 10.54 C ATOM 123 C GLU A 9 -0.300 2.572 -4.896 1.00 52.22 C ATOM 124 O GLU A 9 -0.789 3.441 -5.619 1.00 75.22 O ATOM 125 CB GLU A 9 0.770 0.376 -5.439 1.00 63.12 C ATOM 126 CG GLU A 9 1.408 -0.208 -6.688 1.00 62.23 C ATOM 127 CD GLU A 9 0.393 -0.520 -7.770 1.00 64.42 C ATOM 128 OE1 GLU A 9 -0.623 0.201 -7.855 1.00 61.53 O ATOM 129 OE2 GLU A 9 0.614 -1.485 -8.531 1.00 23.44 O ATOM 0 H GLU A 9 1.707 2.617 -3.443 1.00 5.54 H new ATOM 0 HA GLU A 9 1.350 2.292 -6.225 1.00 10.54 H new ATOM 0 HB2 GLU A 9 1.164 -0.141 -4.564 1.00 63.12 H new ATOM 0 HB3 GLU A 9 -0.303 0.185 -5.466 1.00 63.12 H new ATOM 0 HG2 GLU A 9 2.145 0.495 -7.078 1.00 62.23 H new ATOM 0 HG3 GLU A 9 1.945 -1.119 -6.425 1.00 62.23 H new ATOM 134 N THR A 10 -0.860 2.181 -3.756 1.00 35.03 N ATOM 135 CA THR A 10 -2.109 2.761 -3.278 1.00 23.23 C ATOM 136 C THR A 10 -2.524 2.153 -1.945 1.00 53.00 C ATOM 137 O THR A 10 -2.833 0.963 -1.862 1.00 2.00 O ATOM 138 CB THR A 10 -3.247 2.561 -4.297 1.00 21.13 C ATOM 139 OG1 THR A 10 -2.870 1.574 -5.264 1.00 2.13 O ATOM 140 CG2 THR A 10 -3.579 3.868 -5.002 1.00 32.33 C ATOM 0 H THR A 10 -0.468 1.464 -3.146 1.00 35.03 H new ATOM 0 HA THR A 10 -1.931 3.828 -3.147 1.00 23.23 H new ATOM 0 HB THR A 10 -4.132 2.223 -3.758 1.00 21.13 H new ATOM 0 HG1 THR A 10 -3.599 1.451 -5.907 1.00 2.13 H new ATOM 0 HG21 THR A 10 -4.385 3.701 -5.716 1.00 32.33 H new ATOM 0 HG22 THR A 10 -3.893 4.609 -4.266 1.00 32.33 H new ATOM 0 HG23 THR A 10 -2.697 4.232 -5.529 1.00 32.33 H new ATOM 148 N CYS A 11 -2.530 2.975 -0.901 1.00 74.31 N ATOM 149 CA CYS A 11 -2.908 2.518 0.432 1.00 31.05 C ATOM 150 C CYS A 11 -4.213 3.169 0.880 1.00 21.35 C ATOM 151 O CYS A 11 -4.467 3.318 2.075 1.00 12.44 O ATOM 152 CB CYS A 11 -1.797 2.833 1.436 1.00 21.42 C ATOM 153 SG CYS A 11 -1.663 4.597 1.868 1.00 3.02 S ATOM 0 H CYS A 11 -2.277 3.962 -0.952 1.00 74.31 H new ATOM 0 HA CYS A 11 -3.056 1.439 0.391 1.00 31.05 H new ATOM 0 HB2 CYS A 11 -1.971 2.259 2.346 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -0.845 2.497 1.025 1.00 21.42 H new ATOM 157 N VAL A 12 -5.039 3.554 -0.087 1.00 24.23 N ATOM 158 CA VAL A 12 -6.319 4.188 0.206 1.00 30.02 C ATOM 159 C VAL A 12 -7.116 3.373 1.218 1.00 55.32 C ATOM 160 O VAL A 12 -6.930 2.162 1.340 1.00 33.44 O ATOM 161 CB VAL A 12 -7.162 4.368 -1.070 1.00 72.45 C ATOM 162 CG1 VAL A 12 -7.902 3.082 -1.406 1.00 4.12 C ATOM 163 CG2 VAL A 12 -8.136 5.525 -0.906 1.00 40.02 C ATOM 0 H VAL A 12 -4.844 3.438 -1.082 1.00 24.23 H new ATOM 0 HA VAL A 12 -6.098 5.169 0.627 1.00 30.02 H new ATOM 0 HB VAL A 12 -6.492 4.601 -1.898 1.00 72.45 H new ATOM 0 HG11 VAL A 12 -8.493 3.228 -2.310 1.00 4.12 H new ATOM 0 HG12 VAL A 12 -7.182 2.280 -1.568 1.00 4.12 H new ATOM 0 HG13 VAL A 12 -8.562 2.816 -0.581 1.00 4.12 H new ATOM 0 HG21 VAL A 12 -8.724 5.638 -1.817 1.00 40.02 H new ATOM 0 HG22 VAL A 12 -8.802 5.324 -0.067 1.00 40.02 H new ATOM 0 HG23 VAL A 12 -7.581 6.444 -0.716 1.00 40.02 H new ATOM 173 N ARG A 13 -8.004 4.045 1.944 1.00 21.42 N ATOM 174 CA ARG A 13 -8.829 3.383 2.946 1.00 73.42 C ATOM 175 C ARG A 13 -9.503 2.143 2.365 1.00 64.22 C ATOM 176 O ARG A 13 -9.278 1.018 2.808 1.00 11.51 O ATOM 177 CB ARG A 13 -9.888 4.347 3.484 1.00 70.25 C ATOM 178 CG ARG A 13 -9.647 4.777 4.922 1.00 1.54 C ATOM 179 CD ARG A 13 -10.746 4.277 5.844 1.00 74.42 C ATOM 180 NE ARG A 13 -10.612 2.853 6.135 1.00 14.22 N ATOM 181 CZ ARG A 13 -9.673 2.350 6.931 1.00 63.52 C ATOM 182 NH1 ARG A 13 -8.794 3.153 7.512 1.00 44.50 N ATOM 183 NH2 ARG A 13 -9.615 1.042 7.146 1.00 70.41 N ATOM 0 H ARG A 13 -8.170 5.048 1.856 1.00 21.42 H new ATOM 0 HA ARG A 13 -8.180 3.072 3.765 1.00 73.42 H new ATOM 0 HB2 ARG A 13 -9.917 5.233 2.849 1.00 70.25 H new ATOM 0 HB3 ARG A 13 -10.867 3.873 3.415 1.00 70.25 H new ATOM 0 HG2 ARG A 13 -8.684 4.394 5.261 1.00 1.54 H new ATOM 0 HG3 ARG A 13 -9.594 5.864 4.974 1.00 1.54 H new ATOM 0 HD2 ARG A 13 -10.721 4.841 6.776 1.00 74.42 H new ATOM 0 HD3 ARG A 13 -11.717 4.463 5.385 1.00 74.42 H new ATOM 0 HE ARG A 13 -11.275 2.208 5.704 1.00 14.22 H new ATOM 0 HH11 ARG A 13 -8.837 4.159 7.349 1.00 44.50 H new ATOM 0 HH12 ARG A 13 -8.075 2.765 8.122 1.00 44.50 H new ATOM 0 HH21 ARG A 13 -10.291 0.421 6.701 1.00 70.41 H new ATOM 0 HH22 ARG A 13 -8.894 0.657 7.757 1.00 70.41 H new ATOM 194 N PRO A 14 -10.352 2.354 1.347 1.00 53.23 N ATOM 195 CA PRO A 14 -11.076 1.267 0.683 1.00 21.45 C ATOM 196 C PRO A 14 -10.154 0.375 -0.142 1.00 42.32 C ATOM 197 O PRO A 14 -10.164 0.426 -1.372 1.00 23.25 O ATOM 198 CB PRO A 14 -12.063 2.002 -0.227 1.00 31.43 C ATOM 199 CG PRO A 14 -11.428 3.325 -0.484 1.00 65.34 C ATOM 200 CD PRO A 14 -10.670 3.670 0.767 1.00 2.32 C ATOM 0 HA PRO A 14 -11.552 0.598 1.399 1.00 21.45 H new ATOM 0 HB2 PRO A 14 -12.228 1.455 -1.155 1.00 31.43 H new ATOM 0 HB3 PRO A 14 -13.035 2.116 0.253 1.00 31.43 H new ATOM 0 HG2 PRO A 14 -10.760 3.277 -1.344 1.00 65.34 H new ATOM 0 HG3 PRO A 14 -12.180 4.082 -0.706 1.00 65.34 H new ATOM 0 HD2 PRO A 14 -9.768 4.240 0.546 1.00 2.32 H new ATOM 0 HD3 PRO A 14 -11.270 4.274 1.447 1.00 2.32 H new ATOM 205 N ARG A 15 -9.360 -0.440 0.542 1.00 12.44 N ATOM 206 CA ARG A 15 -8.430 -1.343 -0.127 1.00 62.41 C ATOM 207 C ARG A 15 -7.626 -2.148 0.888 1.00 50.42 C ATOM 208 O ARG A 15 -7.759 -3.368 0.976 1.00 52.10 O ATOM 209 CB ARG A 15 -7.483 -0.553 -1.034 1.00 33.41 C ATOM 210 CG ARG A 15 -7.268 -1.195 -2.395 1.00 21.21 C ATOM 211 CD ARG A 15 -7.184 -0.150 -3.496 1.00 41.40 C ATOM 212 NE ARG A 15 -8.457 0.015 -4.193 1.00 41.34 N ATOM 213 CZ ARG A 15 -8.588 0.672 -5.339 1.00 65.02 C ATOM 214 NH1 ARG A 15 -7.528 1.223 -5.917 1.00 74.52 N ATOM 215 NH2 ARG A 15 -9.780 0.779 -5.912 1.00 70.35 N ATOM 0 H ARG A 15 -9.341 -0.494 1.560 1.00 12.44 H new ATOM 0 HA ARG A 15 -9.011 -2.037 -0.735 1.00 62.41 H new ATOM 0 HB2 ARG A 15 -7.882 0.452 -1.174 1.00 33.41 H new ATOM 0 HB3 ARG A 15 -6.520 -0.447 -0.535 1.00 33.41 H new ATOM 0 HG2 ARG A 15 -6.351 -1.784 -2.380 1.00 21.21 H new ATOM 0 HG3 ARG A 15 -8.086 -1.884 -2.607 1.00 21.21 H new ATOM 0 HD2 ARG A 15 -6.879 0.805 -3.067 1.00 41.40 H new ATOM 0 HD3 ARG A 15 -6.414 -0.438 -4.211 1.00 41.40 H new ATOM 0 HE ARG A 15 -9.292 -0.397 -3.776 1.00 41.34 H new ATOM 0 HH11 ARG A 15 -6.610 1.142 -5.481 1.00 74.52 H new ATOM 0 HH12 ARG A 15 -7.632 1.727 -6.798 1.00 74.52 H new ATOM 0 HH21 ARG A 15 -10.597 0.356 -5.472 1.00 70.35 H new ATOM 0 HH22 ARG A 15 -9.879 1.284 -6.793 1.00 70.35 H new ATOM 226 N LYS A 16 -6.789 -1.456 1.655 1.00 2.33 N ATOM 227 CA LYS A 16 -5.962 -2.105 2.666 1.00 63.04 C ATOM 228 C LYS A 16 -5.020 -3.121 2.028 1.00 71.54 C ATOM 229 O LYS A 16 -5.431 -4.228 1.679 1.00 35.41 O ATOM 230 CB LYS A 16 -6.844 -2.793 3.709 1.00 72.30 C ATOM 231 CG LYS A 16 -6.718 -2.198 5.101 1.00 52.43 C ATOM 232 CD LYS A 16 -5.444 -2.658 5.791 1.00 71.31 C ATOM 233 CE LYS A 16 -4.911 -1.598 6.742 1.00 43.30 C ATOM 234 NZ LYS A 16 -3.621 -2.007 7.363 1.00 1.03 N ATOM 0 H LYS A 16 -6.666 -0.445 1.595 1.00 2.33 H new ATOM 0 HA LYS A 16 -5.361 -1.339 3.156 1.00 63.04 H new ATOM 0 HB2 LYS A 16 -7.884 -2.732 3.390 1.00 72.30 H new ATOM 0 HB3 LYS A 16 -6.585 -3.851 3.751 1.00 72.30 H new ATOM 0 HG2 LYS A 16 -6.724 -1.110 5.035 1.00 52.43 H new ATOM 0 HG3 LYS A 16 -7.582 -2.486 5.700 1.00 52.43 H new ATOM 0 HD2 LYS A 16 -5.639 -3.578 6.342 1.00 71.31 H new ATOM 0 HD3 LYS A 16 -4.687 -2.890 5.042 1.00 71.31 H new ATOM 0 HE2 LYS A 16 -4.773 -0.662 6.201 1.00 43.30 H new ATOM 0 HE3 LYS A 16 -5.646 -1.409 7.524 1.00 43.30 H new ATOM 0 HZ1 LYS A 16 -3.291 -1.257 8.004 1.00 1.03 H new ATOM 0 HZ2 LYS A 16 -3.758 -2.887 7.900 1.00 1.03 H new ATOM 0 HZ3 LYS A 16 -2.911 -2.163 6.619 1.00 1.03 H new ATOM 244 N CYS A 17 -3.757 -2.739 1.881 1.00 32.10 N ATOM 245 CA CYS A 17 -2.757 -3.618 1.287 1.00 41.01 C ATOM 246 C CYS A 17 -2.779 -4.994 1.948 1.00 64.33 C ATOM 247 O CYS A 17 -2.768 -5.104 3.173 1.00 30.23 O ATOM 248 CB CYS A 17 -1.363 -3.001 1.418 1.00 41.32 C ATOM 249 SG CYS A 17 -1.010 -1.695 0.198 1.00 23.41 S ATOM 0 H CYS A 17 -3.401 -1.826 2.165 1.00 32.10 H new ATOM 0 HA CYS A 17 -2.997 -3.738 0.231 1.00 41.01 H new ATOM 0 HB2 CYS A 17 -1.254 -2.586 2.420 1.00 41.32 H new ATOM 0 HB3 CYS A 17 -0.617 -3.790 1.316 1.00 41.32 H new ATOM 253 N GLN A 18 -2.812 -6.038 1.126 1.00 11.31 N ATOM 254 CA GLN A 18 -2.837 -7.406 1.631 1.00 42.31 C ATOM 255 C GLN A 18 -1.725 -7.631 2.650 1.00 63.04 C ATOM 256 O GLN A 18 -1.970 -7.966 3.809 1.00 43.41 O ATOM 257 CB GLN A 18 -2.696 -8.400 0.477 1.00 20.00 C ATOM 258 CG GLN A 18 -4.019 -8.991 0.018 1.00 73.35 C ATOM 259 CD GLN A 18 -4.439 -10.192 0.841 1.00 34.42 C ATOM 260 OE1 GLN A 18 -4.213 -10.241 2.050 1.00 71.44 O ATOM 261 NE2 GLN A 18 -5.053 -11.173 0.188 1.00 43.21 N ATOM 0 H GLN A 18 -2.822 -5.963 0.109 1.00 11.31 H new ATOM 0 HA GLN A 18 -3.795 -7.567 2.125 1.00 42.31 H new ATOM 0 HB2 GLN A 18 -2.219 -7.900 -0.366 1.00 20.00 H new ATOM 0 HB3 GLN A 18 -2.033 -9.209 0.784 1.00 20.00 H new ATOM 0 HG2 GLN A 18 -4.794 -8.226 0.077 1.00 73.35 H new ATOM 0 HG3 GLN A 18 -3.938 -9.283 -1.029 1.00 73.35 H new ATOM 0 HE21 GLN A 18 -5.221 -11.091 -0.815 1.00 43.21 H new ATOM 0 HE22 GLN A 18 -5.357 -12.008 0.690 1.00 43.21 H new ATOM 268 N PRO A 19 -0.471 -7.443 2.210 1.00 60.40 N ATOM 269 CA PRO A 19 0.704 -7.619 3.068 1.00 73.32 C ATOM 270 C PRO A 19 0.810 -6.534 4.135 1.00 3.55 C ATOM 271 O PRO A 19 0.084 -5.540 4.118 1.00 0.34 O ATOM 272 CB PRO A 19 1.876 -7.524 2.089 1.00 22.22 C ATOM 273 CG PRO A 19 1.356 -6.710 0.954 1.00 10.53 C ATOM 274 CD PRO A 19 -0.106 -7.043 0.841 1.00 11.11 C ATOM 0 HA PRO A 19 0.669 -8.558 3.621 1.00 73.32 H new ATOM 0 HB2 PRO A 19 2.741 -7.050 2.552 1.00 22.22 H new ATOM 0 HB3 PRO A 19 2.194 -8.512 1.755 1.00 22.22 H new ATOM 0 HG2 PRO A 19 1.501 -5.646 1.139 1.00 10.53 H new ATOM 0 HG3 PRO A 19 1.883 -6.948 0.030 1.00 10.53 H new ATOM 0 HD2 PRO A 19 -0.689 -6.186 0.504 1.00 11.11 H new ATOM 0 HD3 PRO A 19 -0.281 -7.848 0.127 1.00 11.11 H new ATOM 279 N PRO A 20 1.738 -6.726 5.084 1.00 75.50 N ATOM 280 CA PRO A 20 1.962 -5.774 6.176 1.00 1.32 C ATOM 281 C PRO A 20 2.591 -4.473 5.689 1.00 61.20 C ATOM 282 O PRO A 20 3.787 -4.242 5.870 1.00 61.20 O ATOM 283 CB PRO A 20 2.926 -6.518 7.104 1.00 1.34 C ATOM 284 CG PRO A 20 3.634 -7.484 6.218 1.00 14.33 C ATOM 285 CD PRO A 20 2.639 -7.889 5.166 1.00 73.43 C ATOM 0 HA PRO A 20 1.029 -5.478 6.656 1.00 1.32 H new ATOM 0 HB2 PRO A 20 3.626 -5.832 7.581 1.00 1.34 H new ATOM 0 HB3 PRO A 20 2.390 -7.032 7.902 1.00 1.34 H new ATOM 0 HG2 PRO A 20 4.514 -7.026 5.767 1.00 14.33 H new ATOM 0 HG3 PRO A 20 3.979 -8.350 6.782 1.00 14.33 H new ATOM 0 HD2 PRO A 20 3.124 -8.090 4.211 1.00 73.43 H new ATOM 0 HD3 PRO A 20 2.102 -8.795 5.448 1.00 73.43 H new ATOM 290 N LEU A 21 1.777 -3.624 5.071 1.00 52.11 N ATOM 291 CA LEU A 21 2.253 -2.343 4.558 1.00 71.32 C ATOM 292 C LEU A 21 1.727 -1.188 5.405 1.00 22.41 C ATOM 293 O LEU A 21 1.016 -1.398 6.387 1.00 35.20 O ATOM 294 CB LEU A 21 1.820 -2.162 3.102 1.00 73.11 C ATOM 295 CG LEU A 21 2.748 -2.765 2.046 1.00 41.23 C ATOM 296 CD1 LEU A 21 3.964 -1.877 1.835 1.00 52.32 C ATOM 297 CD2 LEU A 21 3.175 -4.169 2.450 1.00 71.33 C ATOM 0 H LEU A 21 0.785 -3.799 4.913 1.00 52.11 H new ATOM 0 HA LEU A 21 3.342 -2.340 4.610 1.00 71.32 H new ATOM 0 HB2 LEU A 21 0.830 -2.602 2.981 1.00 73.11 H new ATOM 0 HB3 LEU A 21 1.721 -1.095 2.903 1.00 73.11 H new ATOM 0 HG LEU A 21 2.202 -2.829 1.105 1.00 41.23 H new ATOM 0 HD11 LEU A 21 4.613 -2.322 1.081 1.00 52.32 H new ATOM 0 HD12 LEU A 21 3.641 -0.891 1.500 1.00 52.32 H new ATOM 0 HD13 LEU A 21 4.511 -1.780 2.773 1.00 52.32 H new ATOM 0 HD21 LEU A 21 3.835 -4.582 1.687 1.00 71.33 H new ATOM 0 HD22 LEU A 21 3.703 -4.129 3.403 1.00 71.33 H new ATOM 0 HD23 LEU A 21 2.294 -4.803 2.550 1.00 71.33 H new ATOM 308 N LYS A 22 2.078 0.032 5.014 1.00 13.33 N ATOM 309 CA LYS A 22 1.639 1.221 5.734 1.00 43.34 C ATOM 310 C LYS A 22 1.778 2.467 4.863 1.00 31.44 C ATOM 311 O LYS A 22 2.662 2.544 4.010 1.00 23.14 O ATOM 312 CB LYS A 22 2.451 1.393 7.020 1.00 70.14 C ATOM 313 CG LYS A 22 1.606 1.762 8.227 1.00 51.42 C ATOM 314 CD LYS A 22 2.210 1.228 9.514 1.00 14.11 C ATOM 315 CE LYS A 22 2.867 2.336 10.325 1.00 20.40 C ATOM 316 NZ LYS A 22 4.322 2.452 10.029 1.00 72.43 N ATOM 0 H LYS A 22 2.665 0.223 4.202 1.00 13.33 H new ATOM 0 HA LYS A 22 0.587 1.092 5.990 1.00 43.34 H new ATOM 0 HB2 LYS A 22 2.984 0.466 7.230 1.00 70.14 H new ATOM 0 HB3 LYS A 22 3.204 2.166 6.864 1.00 70.14 H new ATOM 0 HG2 LYS A 22 1.513 2.846 8.290 1.00 51.42 H new ATOM 0 HG3 LYS A 22 0.599 1.363 8.103 1.00 51.42 H new ATOM 0 HD2 LYS A 22 1.433 0.751 10.111 1.00 14.11 H new ATOM 0 HD3 LYS A 22 2.948 0.461 9.280 1.00 14.11 H new ATOM 0 HE2 LYS A 22 2.376 3.285 10.109 1.00 20.40 H new ATOM 0 HE3 LYS A 22 2.727 2.140 11.388 1.00 20.40 H new ATOM 0 HZ1 LYS A 22 4.733 3.217 10.601 1.00 72.43 H new ATOM 0 HZ2 LYS A 22 4.796 1.555 10.259 1.00 72.43 H new ATOM 0 HZ3 LYS A 22 4.455 2.665 9.020 1.00 72.43 H new ATOM 326 N CYS A 23 0.900 3.439 5.084 1.00 31.34 N ATOM 327 CA CYS A 23 0.925 4.680 4.321 1.00 63.11 C ATOM 328 C CYS A 23 2.129 5.533 4.708 1.00 45.20 C ATOM 329 O CYS A 23 2.969 5.114 5.503 1.00 13.22 O ATOM 330 CB CYS A 23 -0.367 5.469 4.548 1.00 43.52 C ATOM 331 SG CYS A 23 -1.852 4.679 3.852 1.00 72.52 S ATOM 0 H CYS A 23 0.162 3.391 5.786 1.00 31.34 H new ATOM 0 HA CYS A 23 1.007 4.426 3.264 1.00 63.11 H new ATOM 0 HB2 CYS A 23 -0.511 5.609 5.619 1.00 43.52 H new ATOM 0 HB3 CYS A 23 -0.256 6.461 4.109 1.00 43.52 H new ATOM 335 N ASN A 24 2.205 6.733 4.141 1.00 25.14 N ATOM 336 CA ASN A 24 3.307 7.645 4.425 1.00 54.03 C ATOM 337 C ASN A 24 2.785 9.034 4.783 1.00 33.53 C ATOM 338 O ASN A 24 3.072 9.559 5.859 1.00 32.32 O ATOM 339 CB ASN A 24 4.246 7.735 3.220 1.00 54.42 C ATOM 340 CG ASN A 24 3.495 7.840 1.908 1.00 64.31 C ATOM 341 OD1 ASN A 24 2.841 6.891 1.477 1.00 30.23 O ATOM 342 ND2 ASN A 24 3.586 8.998 1.265 1.00 43.34 N ATOM 0 H ASN A 24 1.516 7.096 3.482 1.00 25.14 H new ATOM 0 HA ASN A 24 3.860 7.253 5.279 1.00 54.03 H new ATOM 0 HB2 ASN A 24 4.896 8.602 3.334 1.00 54.42 H new ATOM 0 HB3 ASN A 24 4.889 6.855 3.198 1.00 54.42 H new ATOM 0 HD21 ASN A 24 3.102 9.127 0.376 1.00 43.34 H new ATOM 0 HD22 ASN A 24 4.140 9.758 1.660 1.00 43.34 H new ATOM 348 N LYS A 25 2.016 9.623 3.874 1.00 21.33 N ATOM 349 CA LYS A 25 1.451 10.948 4.092 1.00 40.41 C ATOM 350 C LYS A 25 0.644 11.402 2.880 1.00 61.13 C ATOM 351 O LYS A 25 0.624 12.586 2.545 1.00 44.32 O ATOM 352 CB LYS A 25 2.564 11.958 4.385 1.00 23.32 C ATOM 353 CG LYS A 25 2.277 12.851 5.578 1.00 52.22 C ATOM 354 CD LYS A 25 3.539 13.146 6.371 1.00 72.34 C ATOM 355 CE LYS A 25 3.428 14.460 7.128 1.00 62.25 C ATOM 356 NZ LYS A 25 4.482 14.590 8.172 1.00 72.32 N ATOM 0 H LYS A 25 1.770 9.202 2.978 1.00 21.33 H new ATOM 0 HA LYS A 25 0.783 10.894 4.951 1.00 40.41 H new ATOM 0 HB2 LYS A 25 3.495 11.419 4.561 1.00 23.32 H new ATOM 0 HB3 LYS A 25 2.718 12.581 3.504 1.00 23.32 H new ATOM 0 HG2 LYS A 25 1.835 13.786 5.235 1.00 52.22 H new ATOM 0 HG3 LYS A 25 1.544 12.370 6.225 1.00 52.22 H new ATOM 0 HD2 LYS A 25 3.726 12.335 7.074 1.00 72.34 H new ATOM 0 HD3 LYS A 25 4.393 13.185 5.695 1.00 72.34 H new ATOM 0 HE2 LYS A 25 3.507 15.291 6.427 1.00 62.25 H new ATOM 0 HE3 LYS A 25 2.445 14.529 7.594 1.00 62.25 H new ATOM 0 HZ1 LYS A 25 4.372 15.499 8.665 1.00 72.32 H new ATOM 0 HZ2 LYS A 25 4.391 13.812 8.856 1.00 72.32 H new ATOM 0 HZ3 LYS A 25 5.420 14.550 7.725 1.00 72.32 H new ATOM 366 N ALA A 26 -0.021 10.455 2.229 1.00 31.14 N ATOM 367 CA ALA A 26 -0.832 10.758 1.056 1.00 4.52 C ATOM 368 C ALA A 26 -1.770 9.602 0.723 1.00 41.44 C ATOM 369 O ALA A 26 -2.966 9.661 1.011 1.00 5.45 O ATOM 370 CB ALA A 26 0.060 11.075 -0.135 1.00 42.51 C ATOM 0 H ALA A 26 -0.015 9.470 2.494 1.00 31.14 H new ATOM 0 HA ALA A 26 -1.442 11.633 1.283 1.00 4.52 H new ATOM 0 HB1 ALA A 26 -0.559 11.299 -1.004 1.00 42.51 H new ATOM 0 HB2 ALA A 26 0.685 11.937 0.098 1.00 42.51 H new ATOM 0 HB3 ALA A 26 0.694 10.216 -0.353 1.00 42.51 H new ATOM 376 N GLN A 27 -1.221 8.556 0.117 1.00 0.35 N ATOM 377 CA GLN A 27 -2.010 7.389 -0.256 1.00 34.22 C ATOM 378 C GLN A 27 -1.137 6.332 -0.924 1.00 33.33 C ATOM 379 O GLN A 27 -1.583 5.626 -1.829 1.00 30.45 O ATOM 380 CB GLN A 27 -3.149 7.794 -1.194 1.00 31.15 C ATOM 381 CG GLN A 27 -4.527 7.679 -0.564 1.00 15.21 C ATOM 382 CD GLN A 27 -5.629 7.526 -1.593 1.00 4.55 C ATOM 383 OE1 GLN A 27 -5.584 6.632 -2.439 1.00 53.51 O ATOM 384 NE2 GLN A 27 -6.626 8.400 -1.527 1.00 60.51 N ATOM 0 H GLN A 27 -0.233 8.492 -0.126 1.00 0.35 H new ATOM 0 HA GLN A 27 -2.433 6.963 0.654 1.00 34.22 H new ATOM 0 HB2 GLN A 27 -2.992 8.822 -1.519 1.00 31.15 H new ATOM 0 HB3 GLN A 27 -3.113 7.169 -2.086 1.00 31.15 H new ATOM 0 HG2 GLN A 27 -4.544 6.823 0.110 1.00 15.21 H new ATOM 0 HG3 GLN A 27 -4.721 8.565 0.041 1.00 15.21 H new ATOM 0 HE21 GLN A 27 -6.622 9.125 -0.809 1.00 60.51 H new ATOM 0 HE22 GLN A 27 -7.396 8.347 -2.194 1.00 60.51 H new ATOM 391 N ILE A 28 0.108 6.228 -0.472 1.00 14.42 N ATOM 392 CA ILE A 28 1.043 5.256 -1.026 1.00 50.33 C ATOM 393 C ILE A 28 1.439 4.218 0.018 1.00 21.43 C ATOM 394 O ILE A 28 1.794 4.558 1.146 1.00 54.25 O ATOM 395 CB ILE A 28 2.314 5.941 -1.561 1.00 11.44 C ATOM 396 CG1 ILE A 28 1.949 7.189 -2.365 1.00 41.43 C ATOM 397 CG2 ILE A 28 3.118 4.971 -2.415 1.00 22.12 C ATOM 398 CD1 ILE A 28 1.050 6.905 -3.548 1.00 0.42 C ATOM 0 H ILE A 28 0.493 6.805 0.276 1.00 14.42 H new ATOM 0 HA ILE A 28 0.532 4.760 -1.852 1.00 50.33 H new ATOM 0 HB ILE A 28 2.928 6.246 -0.714 1.00 11.44 H new ATOM 0 HG12 ILE A 28 1.455 7.903 -1.707 1.00 41.43 H new ATOM 0 HG13 ILE A 28 2.864 7.663 -2.720 1.00 41.43 H new ATOM 0 HG21 ILE A 28 4.014 5.469 -2.786 1.00 22.12 H new ATOM 0 HG22 ILE A 28 3.405 4.109 -1.813 1.00 22.12 H new ATOM 0 HG23 ILE A 28 2.512 4.639 -3.258 1.00 22.12 H new ATOM 0 HD11 ILE A 28 0.833 7.836 -4.071 1.00 0.42 H new ATOM 0 HD12 ILE A 28 1.550 6.215 -4.228 1.00 0.42 H new ATOM 0 HD13 ILE A 28 0.119 6.459 -3.199 1.00 0.42 H new ATOM 409 N CYS A 29 1.377 2.946 -0.367 1.00 44.31 N ATOM 410 CA CYS A 29 1.730 1.856 0.534 1.00 21.21 C ATOM 411 C CYS A 29 3.246 1.735 0.673 1.00 71.33 C ATOM 412 O CYS A 29 3.979 1.809 -0.313 1.00 62.43 O ATOM 413 CB CYS A 29 1.146 0.536 0.025 1.00 44.53 C ATOM 414 SG CYS A 29 -0.147 -0.166 1.096 1.00 75.43 S ATOM 0 H CYS A 29 1.085 2.646 -1.297 1.00 44.31 H new ATOM 0 HA CYS A 29 1.309 2.077 1.515 1.00 21.21 H new ATOM 0 HB2 CYS A 29 0.732 0.694 -0.971 1.00 44.53 H new ATOM 0 HB3 CYS A 29 1.952 -0.190 -0.077 1.00 44.53 H new ATOM 418 N VAL A 30 3.707 1.548 1.905 1.00 34.23 N ATOM 419 CA VAL A 30 5.134 1.414 2.175 1.00 41.54 C ATOM 420 C VAL A 30 5.381 0.920 3.596 1.00 12.23 C ATOM 421 O VAL A 30 4.440 0.682 4.354 1.00 43.20 O ATOM 422 CB VAL A 30 5.870 2.752 1.973 1.00 15.25 C ATOM 423 CG1 VAL A 30 6.565 2.780 0.621 1.00 4.33 C ATOM 424 CG2 VAL A 30 4.904 3.918 2.110 1.00 73.45 C ATOM 0 H VAL A 30 3.114 1.486 2.732 1.00 34.23 H new ATOM 0 HA VAL A 30 5.523 0.682 1.467 1.00 41.54 H new ATOM 0 HB VAL A 30 6.631 2.849 2.748 1.00 15.25 H new ATOM 0 HG11 VAL A 30 7.080 3.733 0.496 1.00 4.33 H new ATOM 0 HG12 VAL A 30 7.289 1.967 0.567 1.00 4.33 H new ATOM 0 HG13 VAL A 30 5.825 2.660 -0.171 1.00 4.33 H new ATOM 0 HG21 VAL A 30 5.442 4.855 1.964 1.00 73.45 H new ATOM 0 HG22 VAL A 30 4.118 3.830 1.359 1.00 73.45 H new ATOM 0 HG23 VAL A 30 4.458 3.906 3.105 1.00 73.45 H new ATOM 434 N ASP A 31 6.652 0.767 3.950 1.00 31.40 N ATOM 435 CA ASP A 31 7.024 0.302 5.281 1.00 72.41 C ATOM 436 C ASP A 31 8.539 0.297 5.451 1.00 14.42 C ATOM 437 O ASP A 31 9.297 0.285 4.481 1.00 13.44 O ATOM 438 CB ASP A 31 6.465 -1.101 5.529 1.00 41.34 C ATOM 439 CG ASP A 31 6.468 -1.954 4.277 1.00 3.02 C ATOM 440 OD1 ASP A 31 7.410 -1.820 3.469 1.00 4.33 O ATOM 441 OD2 ASP A 31 5.529 -2.759 4.106 1.00 72.13 O ATOM 0 H ASP A 31 7.442 0.958 3.334 1.00 31.40 H new ATOM 0 HA ASP A 31 6.597 0.989 6.012 1.00 72.41 H new ATOM 0 HB2 ASP A 31 7.056 -1.593 6.302 1.00 41.34 H new ATOM 0 HB3 ASP A 31 5.446 -1.021 5.909 1.00 41.34 H new ATOM 445 N PRO A 32 8.994 0.306 6.714 1.00 24.22 N ATOM 446 CA PRO A 32 10.423 0.304 7.041 1.00 24.35 C ATOM 447 C PRO A 32 11.091 -1.026 6.706 1.00 10.32 C ATOM 448 O PRO A 32 12.314 -1.103 6.580 1.00 31.43 O ATOM 449 CB PRO A 32 10.442 0.547 8.551 1.00 71.43 C ATOM 450 CG PRO A 32 9.122 0.050 9.032 1.00 24.23 C ATOM 451 CD PRO A 32 8.148 0.321 7.918 1.00 34.35 C ATOM 0 HA PRO A 32 10.974 1.051 6.469 1.00 24.35 H new ATOM 0 HB2 PRO A 32 11.264 0.012 9.028 1.00 71.43 H new ATOM 0 HB3 PRO A 32 10.574 1.604 8.780 1.00 71.43 H new ATOM 0 HG2 PRO A 32 9.166 -1.015 9.262 1.00 24.23 H new ATOM 0 HG3 PRO A 32 8.822 0.562 9.946 1.00 24.23 H new ATOM 0 HD2 PRO A 32 7.369 -0.440 7.871 1.00 34.35 H new ATOM 0 HD3 PRO A 32 7.648 1.281 8.046 1.00 34.35 H new ATOM 456 N LYS A 33 10.283 -2.070 6.564 1.00 23.31 N ATOM 457 CA LYS A 33 10.795 -3.397 6.242 1.00 51.14 C ATOM 458 C LYS A 33 11.499 -3.395 4.889 1.00 2.42 C ATOM 459 O LYS A 33 12.605 -3.917 4.752 1.00 35.24 O ATOM 460 CB LYS A 33 9.655 -4.417 6.234 1.00 35.31 C ATOM 461 CG LYS A 33 9.527 -5.196 7.532 1.00 34.41 C ATOM 462 CD LYS A 33 8.383 -6.194 7.473 1.00 54.41 C ATOM 463 CE LYS A 33 8.776 -7.448 6.708 1.00 3.31 C ATOM 464 NZ LYS A 33 9.366 -8.482 7.602 1.00 55.02 N ATOM 0 H LYS A 33 9.269 -2.023 6.667 1.00 23.31 H new ATOM 0 HA LYS A 33 11.519 -3.676 7.008 1.00 51.14 H new ATOM 0 HB2 LYS A 33 8.716 -3.899 6.037 1.00 35.31 H new ATOM 0 HB3 LYS A 33 9.811 -5.117 5.413 1.00 35.31 H new ATOM 0 HG2 LYS A 33 10.460 -5.722 7.735 1.00 34.41 H new ATOM 0 HG3 LYS A 33 9.365 -4.504 8.358 1.00 34.41 H new ATOM 0 HD2 LYS A 33 8.081 -6.464 8.485 1.00 54.41 H new ATOM 0 HD3 LYS A 33 7.519 -5.731 6.996 1.00 54.41 H new ATOM 0 HE2 LYS A 33 7.899 -7.858 6.208 1.00 3.31 H new ATOM 0 HE3 LYS A 33 9.494 -7.189 5.930 1.00 3.31 H new ATOM 0 HZ1 LYS A 33 9.620 -9.321 7.042 1.00 55.02 H new ATOM 0 HZ2 LYS A 33 10.218 -8.100 8.060 1.00 55.02 H new ATOM 0 HZ3 LYS A 33 8.672 -8.749 8.329 1.00 55.02 H new ATOM 474 N LYS A 34 10.852 -2.803 3.891 1.00 62.40 N ATOM 475 CA LYS A 34 11.416 -2.730 2.549 1.00 5.31 C ATOM 476 C LYS A 34 10.522 -1.908 1.627 1.00 25.33 C ATOM 477 O LYS A 34 9.658 -2.450 0.939 1.00 61.23 O ATOM 478 CB LYS A 34 11.603 -4.136 1.975 1.00 3.15 C ATOM 479 CG LYS A 34 12.021 -4.147 0.514 1.00 61.14 C ATOM 480 CD LYS A 34 12.729 -5.440 0.146 1.00 62.00 C ATOM 481 CE LYS A 34 13.722 -5.227 -0.987 1.00 74.30 C ATOM 482 NZ LYS A 34 15.076 -4.872 -0.478 1.00 45.21 N ATOM 0 H LYS A 34 9.935 -2.366 3.987 1.00 62.40 H new ATOM 0 HA LYS A 34 12.387 -2.240 2.616 1.00 5.31 H new ATOM 0 HB2 LYS A 34 12.355 -4.662 2.563 1.00 3.15 H new ATOM 0 HB3 LYS A 34 10.670 -4.690 2.081 1.00 3.15 H new ATOM 0 HG2 LYS A 34 11.142 -4.020 -0.118 1.00 61.14 H new ATOM 0 HG3 LYS A 34 12.680 -3.301 0.317 1.00 61.14 H new ATOM 0 HD2 LYS A 34 13.250 -5.832 1.019 1.00 62.00 H new ATOM 0 HD3 LYS A 34 11.993 -6.188 -0.149 1.00 62.00 H new ATOM 0 HE2 LYS A 34 13.786 -6.134 -1.589 1.00 74.30 H new ATOM 0 HE3 LYS A 34 13.361 -4.434 -1.642 1.00 74.30 H new ATOM 0 HZ1 LYS A 34 15.724 -4.735 -1.280 1.00 45.21 H new ATOM 0 HZ2 LYS A 34 15.019 -3.993 0.075 1.00 45.21 H new ATOM 0 HZ3 LYS A 34 15.432 -5.640 0.127 1.00 45.21 H new ATOM 492 N GLY A 35 10.738 -0.596 1.615 1.00 74.54 N ATOM 493 CA GLY A 35 9.944 0.278 0.772 1.00 65.15 C ATOM 494 C GLY A 35 10.798 1.210 -0.065 1.00 72.12 C ATOM 495 O GLY A 35 12.025 1.110 -0.059 1.00 20.35 O ATOM 0 H GLY A 35 11.448 -0.123 2.174 1.00 74.54 H new ATOM 0 HA2 GLY A 35 9.319 -0.326 0.114 1.00 65.15 H new ATOM 0 HA3 GLY A 35 9.273 0.868 1.396 1.00 65.15 H new ATOM 499 N TRP A 36 10.150 2.117 -0.786 1.00 53.53 N ATOM 500 CA TRP A 36 10.859 3.070 -1.633 1.00 12.10 C ATOM 501 C TRP A 36 10.929 4.441 -0.970 1.00 64.04 C ATOM 502 O TRP A 36 11.656 5.325 -1.424 1.00 33.30 O ATOM 503 CB TRP A 36 10.173 3.182 -2.995 1.00 51.05 C ATOM 504 CG TRP A 36 11.109 3.562 -4.102 1.00 71.40 C ATOM 505 CD1 TRP A 36 11.906 2.721 -4.826 1.00 55.11 C ATOM 506 CD2 TRP A 36 11.345 4.879 -4.611 1.00 54.41 C ATOM 507 NE1 TRP A 36 12.624 3.437 -5.753 1.00 52.31 N ATOM 508 CE2 TRP A 36 12.298 4.763 -5.641 1.00 62.40 C ATOM 509 CE3 TRP A 36 10.844 6.145 -4.297 1.00 53.11 C ATOM 510 CZ2 TRP A 36 12.757 5.864 -6.358 1.00 54.44 C ATOM 511 CZ3 TRP A 36 11.301 7.238 -5.007 1.00 10.24 C ATOM 512 CH2 TRP A 36 12.249 7.092 -6.029 1.00 0.02 C ATOM 0 H TRP A 36 9.135 2.213 -0.802 1.00 53.53 H new ATOM 0 HA TRP A 36 11.876 2.705 -1.776 1.00 12.10 H new ATOM 0 HB2 TRP A 36 9.704 2.228 -3.237 1.00 51.05 H new ATOM 0 HB3 TRP A 36 9.376 3.923 -2.932 1.00 51.05 H new ATOM 0 HD1 TRP A 36 11.963 1.651 -4.690 1.00 55.11 H new ATOM 0 HE1 TRP A 36 13.292 3.045 -6.417 1.00 52.31 H new ATOM 0 HE3 TRP A 36 10.112 6.267 -3.512 1.00 53.11 H new ATOM 0 HZ2 TRP A 36 13.488 5.754 -7.146 1.00 54.44 H new ATOM 0 HZ3 TRP A 36 10.922 8.221 -4.771 1.00 10.24 H new ATOM 0 HH2 TRP A 36 12.585 7.966 -6.568 1.00 0.02 H new