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 -95:sc= 1.2 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= -0.382 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0674 X(o=-0.067,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -1.65 K(o=-1.7,f=-5.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -3.18! C(o=-3.2!,f=-5.2!) 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 -3.086 -2.448 -4.427 1.00 24.44 N ATOM 61 CA SER A 5 -1.773 -2.227 -5.020 1.00 1.35 C ATOM 62 C SER A 5 -0.664 -2.641 -4.056 1.00 61.51 C ATOM 63 O SER A 5 -0.744 -2.386 -2.854 1.00 34.43 O ATOM 64 CB SER A 5 -1.605 -0.756 -5.405 1.00 50.42 C ATOM 65 OG SER A 5 -2.577 -0.363 -6.358 1.00 34.24 O ATOM 0 HA SER A 5 -1.699 -2.842 -5.917 1.00 1.35 H new ATOM 0 HB2 SER A 5 -1.691 -0.132 -4.515 1.00 50.42 H new ATOM 0 HB3 SER A 5 -0.607 -0.595 -5.812 1.00 50.42 H new ATOM 0 HG SER A 5 -2.202 -0.443 -7.260 1.00 34.24 H new ATOM 70 N LYS A 6 0.368 -3.283 -4.592 1.00 64.31 N ATOM 71 CA LYS A 6 1.494 -3.732 -3.783 1.00 14.15 C ATOM 72 C LYS A 6 2.616 -2.699 -3.789 1.00 12.13 C ATOM 73 O LYS A 6 2.775 -1.950 -4.752 1.00 53.24 O ATOM 74 CB LYS A 6 2.017 -5.073 -4.301 1.00 11.34 C ATOM 75 CG LYS A 6 2.403 -5.049 -5.770 1.00 2.10 C ATOM 76 CD LYS A 6 1.703 -6.151 -6.548 1.00 4.05 C ATOM 77 CE LYS A 6 0.530 -5.609 -7.349 1.00 35.50 C ATOM 78 NZ LYS A 6 0.253 -6.435 -8.557 1.00 73.52 N ATOM 0 H LYS A 6 0.448 -3.504 -5.585 1.00 64.31 H new ATOM 0 HA LYS A 6 1.146 -3.856 -2.758 1.00 14.15 H new ATOM 0 HB2 LYS A 6 2.885 -5.367 -3.711 1.00 11.34 H new ATOM 0 HB3 LYS A 6 1.253 -5.835 -4.147 1.00 11.34 H new ATOM 0 HG2 LYS A 6 2.147 -4.080 -6.199 1.00 2.10 H new ATOM 0 HG3 LYS A 6 3.483 -5.164 -5.865 1.00 2.10 H new ATOM 0 HD2 LYS A 6 2.414 -6.631 -7.221 1.00 4.05 H new ATOM 0 HD3 LYS A 6 1.350 -6.917 -5.858 1.00 4.05 H new ATOM 0 HE2 LYS A 6 -0.358 -5.580 -6.718 1.00 35.50 H new ATOM 0 HE3 LYS A 6 0.740 -4.583 -7.651 1.00 35.50 H new ATOM 0 HZ1 LYS A 6 -0.554 -6.032 -9.076 1.00 73.52 H new ATOM 0 HZ2 LYS A 6 1.091 -6.442 -9.172 1.00 73.52 H new ATOM 0 HZ3 LYS A 6 0.027 -7.408 -8.268 1.00 73.52 H new ATOM 88 N GLU A 7 3.392 -2.668 -2.709 1.00 21.42 N ATOM 89 CA GLU A 7 4.499 -1.727 -2.593 1.00 43.51 C ATOM 90 C GLU A 7 4.024 -0.296 -2.827 1.00 13.21 C ATOM 91 O GLU A 7 2.824 -0.031 -2.886 1.00 61.24 O ATOM 92 CB GLU A 7 5.603 -2.079 -3.591 1.00 3.33 C ATOM 93 CG GLU A 7 6.972 -2.248 -2.952 1.00 54.22 C ATOM 94 CD GLU A 7 8.048 -2.598 -3.960 1.00 10.51 C ATOM 95 OE1 GLU A 7 7.996 -3.713 -4.519 1.00 22.55 O ATOM 96 OE2 GLU A 7 8.943 -1.758 -4.190 1.00 32.34 O ATOM 0 H GLU A 7 3.274 -3.283 -1.904 1.00 21.42 H new ATOM 0 HA GLU A 7 4.898 -1.798 -1.581 1.00 43.51 H new ATOM 0 HB2 GLU A 7 5.335 -3.002 -4.105 1.00 3.33 H new ATOM 0 HB3 GLU A 7 5.659 -1.297 -4.348 1.00 3.33 H new ATOM 0 HG2 GLU A 7 7.246 -1.326 -2.440 1.00 54.22 H new ATOM 0 HG3 GLU A 7 6.921 -3.030 -2.195 1.00 54.22 H new ATOM 101 N TYR A 8 4.975 0.623 -2.958 1.00 61.01 N ATOM 102 CA TYR A 8 4.655 2.027 -3.182 1.00 43.24 C ATOM 103 C TYR A 8 3.678 2.185 -4.343 1.00 31.33 C ATOM 104 O TYR A 8 3.963 1.775 -5.468 1.00 34.41 O ATOM 105 CB TYR A 8 5.930 2.825 -3.461 1.00 23.14 C ATOM 106 CG TYR A 8 6.677 2.361 -4.692 1.00 34.42 C ATOM 107 CD1 TYR A 8 7.525 1.261 -4.639 1.00 12.02 C ATOM 108 CD2 TYR A 8 6.534 3.021 -5.905 1.00 25.24 C ATOM 109 CE1 TYR A 8 8.210 0.834 -5.760 1.00 50.01 C ATOM 110 CE2 TYR A 8 7.214 2.599 -7.032 1.00 64.12 C ATOM 111 CZ TYR A 8 8.051 1.506 -6.955 1.00 75.10 C ATOM 112 OH TYR A 8 8.731 1.085 -8.073 1.00 33.44 O ATOM 0 H TYR A 8 5.974 0.420 -2.913 1.00 61.01 H new ATOM 0 HA TYR A 8 4.183 2.414 -2.279 1.00 43.24 H new ATOM 0 HB2 TYR A 8 5.672 3.877 -3.578 1.00 23.14 H new ATOM 0 HB3 TYR A 8 6.590 2.753 -2.597 1.00 23.14 H new ATOM 0 HD1 TYR A 8 7.650 0.731 -3.706 1.00 12.02 H new ATOM 0 HD2 TYR A 8 5.881 3.878 -5.969 1.00 25.24 H new ATOM 0 HE1 TYR A 8 8.867 -0.021 -5.702 1.00 50.01 H new ATOM 0 HE2 TYR A 8 7.090 3.123 -7.968 1.00 64.12 H new ATOM 0 HH TYR A 8 8.507 1.665 -8.830 1.00 33.44 H new ATOM 121 N GLU A 9 2.525 2.784 -4.062 1.00 51.21 N ATOM 122 CA GLU A 9 1.506 2.996 -5.082 1.00 35.30 C ATOM 123 C GLU A 9 0.332 3.795 -4.521 1.00 2.04 C ATOM 124 O GLU A 9 0.176 4.980 -4.816 1.00 62.14 O ATOM 125 CB GLU A 9 1.009 1.654 -5.626 1.00 4.34 C ATOM 126 CG GLU A 9 -0.077 1.788 -6.680 1.00 45.24 C ATOM 127 CD GLU A 9 0.065 0.773 -7.796 1.00 23.13 C ATOM 128 OE1 GLU A 9 1.215 0.462 -8.171 1.00 23.32 O ATOM 129 OE2 GLU A 9 -0.973 0.291 -8.296 1.00 2.23 O ATOM 0 H GLU A 9 2.274 3.131 -3.136 1.00 51.21 H new ATOM 0 HA GLU A 9 1.956 3.566 -5.895 1.00 35.30 H new ATOM 0 HB2 GLU A 9 1.852 1.110 -6.052 1.00 4.34 H new ATOM 0 HB3 GLU A 9 0.628 1.055 -4.799 1.00 4.34 H new ATOM 0 HG2 GLU A 9 -1.052 1.670 -6.208 1.00 45.24 H new ATOM 0 HG3 GLU A 9 -0.047 2.793 -7.102 1.00 45.24 H new ATOM 134 N THR A 10 -0.492 3.136 -3.713 1.00 53.32 N ATOM 135 CA THR A 10 -1.652 3.783 -3.111 1.00 31.25 C ATOM 136 C THR A 10 -2.390 2.830 -2.179 1.00 73.33 C ATOM 137 O THR A 10 -2.621 1.668 -2.517 1.00 53.24 O ATOM 138 CB THR A 10 -2.630 4.292 -4.187 1.00 55.24 C ATOM 139 OG1 THR A 10 -2.321 3.697 -5.452 1.00 54.01 O ATOM 140 CG2 THR A 10 -2.564 5.808 -4.304 1.00 31.34 C ATOM 0 H THR A 10 -0.378 2.154 -3.460 1.00 53.32 H new ATOM 0 HA THR A 10 -1.280 4.632 -2.537 1.00 31.25 H new ATOM 0 HB THR A 10 -3.640 4.009 -3.891 1.00 55.24 H new ATOM 0 HG1 THR A 10 -2.948 4.025 -6.130 1.00 54.01 H new ATOM 0 HG21 THR A 10 -3.263 6.145 -5.070 1.00 31.34 H new ATOM 0 HG22 THR A 10 -2.829 6.259 -3.348 1.00 31.34 H new ATOM 0 HG23 THR A 10 -1.553 6.108 -4.579 1.00 31.34 H new ATOM 148 N CYS A 11 -2.760 3.329 -1.004 1.00 22.43 N ATOM 149 CA CYS A 11 -3.474 2.522 -0.021 1.00 0.02 C ATOM 150 C CYS A 11 -4.705 3.260 0.497 1.00 30.51 C ATOM 151 O CYS A 11 -4.627 4.015 1.466 1.00 23.51 O ATOM 152 CB CYS A 11 -2.550 2.166 1.145 1.00 50.11 C ATOM 153 SG CYS A 11 -1.584 3.572 1.783 1.00 52.43 S ATOM 0 H CYS A 11 -2.577 4.288 -0.709 1.00 22.43 H new ATOM 0 HA CYS A 11 -3.801 1.604 -0.509 1.00 0.02 H new ATOM 0 HB2 CYS A 11 -3.149 1.752 1.956 1.00 50.11 H new ATOM 0 HB3 CYS A 11 -1.863 1.383 0.824 1.00 50.11 H new ATOM 157 N VAL A 12 -5.842 3.034 -0.155 1.00 43.23 N ATOM 158 CA VAL A 12 -7.090 3.675 0.240 1.00 62.12 C ATOM 159 C VAL A 12 -7.864 2.810 1.227 1.00 20.23 C ATOM 160 O VAL A 12 -7.543 1.637 1.426 1.00 45.03 O ATOM 161 CB VAL A 12 -7.982 3.966 -0.981 1.00 62.11 C ATOM 162 CG1 VAL A 12 -8.863 5.179 -0.723 1.00 55.34 C ATOM 163 CG2 VAL A 12 -7.132 4.171 -2.225 1.00 41.12 C ATOM 0 H VAL A 12 -5.924 2.412 -0.959 1.00 43.23 H new ATOM 0 HA VAL A 12 -6.824 4.617 0.719 1.00 62.12 H new ATOM 0 HB VAL A 12 -8.630 3.105 -1.148 1.00 62.11 H new ATOM 0 HG11 VAL A 12 -9.486 5.369 -1.597 1.00 55.34 H new ATOM 0 HG12 VAL A 12 -9.499 4.989 0.142 1.00 55.34 H new ATOM 0 HG13 VAL A 12 -8.236 6.049 -0.528 1.00 55.34 H new ATOM 0 HG21 VAL A 12 -7.779 4.376 -3.078 1.00 41.12 H new ATOM 0 HG22 VAL A 12 -6.458 5.014 -2.070 1.00 41.12 H new ATOM 0 HG23 VAL A 12 -6.549 3.271 -2.420 1.00 41.12 H new ATOM 173 N ARG A 13 -8.888 3.394 1.842 1.00 12.21 N ATOM 174 CA ARG A 13 -9.708 2.675 2.810 1.00 33.00 C ATOM 175 C ARG A 13 -10.164 1.333 2.245 1.00 63.54 C ATOM 176 O ARG A 13 -9.864 0.269 2.787 1.00 62.25 O ATOM 177 CB ARG A 13 -10.925 3.516 3.202 1.00 13.12 C ATOM 178 CG ARG A 13 -10.882 4.016 4.637 1.00 32.35 C ATOM 179 CD ARG A 13 -11.174 5.505 4.717 1.00 52.24 C ATOM 180 NE ARG A 13 -9.970 6.310 4.524 1.00 73.33 N ATOM 181 CZ ARG A 13 -9.044 6.482 5.460 1.00 4.01 C ATOM 182 NH1 ARG A 13 -9.182 5.909 6.647 1.00 1.52 N ATOM 183 NH2 ARG A 13 -7.976 7.229 5.208 1.00 10.12 N ATOM 0 H ARG A 13 -9.169 4.362 1.687 1.00 12.21 H new ATOM 0 HA ARG A 13 -9.102 2.489 3.697 1.00 33.00 H new ATOM 0 HB2 ARG A 13 -10.997 4.371 2.530 1.00 13.12 H new ATOM 0 HB3 ARG A 13 -11.828 2.922 3.060 1.00 13.12 H new ATOM 0 HG2 ARG A 13 -11.610 3.469 5.236 1.00 32.35 H new ATOM 0 HG3 ARG A 13 -9.900 3.813 5.065 1.00 32.35 H new ATOM 0 HD2 ARG A 13 -11.913 5.771 3.961 1.00 52.24 H new ATOM 0 HD3 ARG A 13 -11.613 5.737 5.687 1.00 52.24 H new ATOM 0 HE ARG A 13 -9.833 6.765 3.621 1.00 73.33 H new ATOM 0 HH11 ARG A 13 -10.001 5.334 6.844 1.00 1.52 H new ATOM 0 HH12 ARG A 13 -8.469 6.043 7.364 1.00 1.52 H new ATOM 0 HH21 ARG A 13 -7.867 7.671 4.295 1.00 10.12 H new ATOM 0 HH22 ARG A 13 -7.265 7.361 5.927 1.00 10.12 H new ATOM 194 N PRO A 14 -10.908 1.382 1.130 1.00 15.11 N ATOM 195 CA PRO A 14 -11.422 0.180 0.467 1.00 13.10 C ATOM 196 C PRO A 14 -10.316 -0.638 -0.189 1.00 15.24 C ATOM 197 O PRO A 14 -10.547 -1.755 -0.651 1.00 34.45 O ATOM 198 CB PRO A 14 -12.375 0.738 -0.593 1.00 41.31 C ATOM 199 CG PRO A 14 -11.869 2.111 -0.870 1.00 40.03 C ATOM 200 CD PRO A 14 -11.304 2.616 0.429 1.00 75.22 C ATOM 0 HA PRO A 14 -11.899 -0.501 1.172 1.00 13.10 H new ATOM 0 HB2 PRO A 14 -12.369 0.124 -1.494 1.00 41.31 H new ATOM 0 HB3 PRO A 14 -13.402 0.760 -0.230 1.00 41.31 H new ATOM 0 HG2 PRO A 14 -11.105 2.096 -1.648 1.00 40.03 H new ATOM 0 HG3 PRO A 14 -12.671 2.758 -1.224 1.00 40.03 H new ATOM 0 HD2 PRO A 14 -10.453 3.277 0.267 1.00 75.22 H new ATOM 0 HD3 PRO A 14 -12.043 3.181 0.996 1.00 75.22 H new ATOM 205 N ARG A 15 -9.112 -0.075 -0.227 1.00 54.32 N ATOM 206 CA ARG A 15 -7.969 -0.752 -0.828 1.00 73.34 C ATOM 207 C ARG A 15 -6.820 -0.866 0.169 1.00 12.13 C ATOM 208 O ARG A 15 -5.650 -0.764 -0.202 1.00 72.13 O ATOM 209 CB ARG A 15 -7.504 -0.002 -2.077 1.00 55.01 C ATOM 210 CG ARG A 15 -8.382 -0.240 -3.293 1.00 71.52 C ATOM 211 CD ARG A 15 -8.394 0.968 -4.217 1.00 32.20 C ATOM 212 NE ARG A 15 -9.489 1.884 -3.908 1.00 22.11 N ATOM 213 CZ ARG A 15 -10.737 1.704 -4.325 1.00 33.21 C ATOM 214 NH1 ARG A 15 -11.047 0.647 -5.064 1.00 63.53 N ATOM 215 NH2 ARG A 15 -11.679 2.581 -4.003 1.00 74.13 N ATOM 0 H ARG A 15 -8.903 0.849 0.152 1.00 54.32 H new ATOM 0 HA ARG A 15 -8.281 -1.757 -1.112 1.00 73.34 H new ATOM 0 HB2 ARG A 15 -7.479 1.066 -1.861 1.00 55.01 H new ATOM 0 HB3 ARG A 15 -6.483 -0.303 -2.312 1.00 55.01 H new ATOM 0 HG2 ARG A 15 -8.022 -1.113 -3.838 1.00 71.52 H new ATOM 0 HG3 ARG A 15 -9.399 -0.463 -2.971 1.00 71.52 H new ATOM 0 HD2 ARG A 15 -7.445 1.497 -4.134 1.00 32.20 H new ATOM 0 HD3 ARG A 15 -8.483 0.633 -5.250 1.00 32.20 H new ATOM 0 HE ARG A 15 -9.284 2.707 -3.341 1.00 22.11 H new ATOM 0 HH11 ARG A 15 -10.326 -0.030 -5.313 1.00 63.53 H new ATOM 0 HH12 ARG A 15 -12.006 0.511 -5.383 1.00 63.53 H new ATOM 0 HH21 ARG A 15 -11.445 3.395 -3.434 1.00 74.13 H new ATOM 0 HH22 ARG A 15 -12.637 2.441 -4.324 1.00 74.13 H new ATOM 226 N LYS A 16 -7.160 -1.079 1.436 1.00 31.10 N ATOM 227 CA LYS A 16 -6.157 -1.208 2.486 1.00 74.11 C ATOM 228 C LYS A 16 -5.104 -2.246 2.109 1.00 44.44 C ATOM 229 O LYS A 16 -5.410 -3.251 1.466 1.00 60.24 O ATOM 230 CB LYS A 16 -6.822 -1.599 3.808 1.00 52.13 C ATOM 231 CG LYS A 16 -6.413 -0.720 4.978 1.00 4.55 C ATOM 232 CD LYS A 16 -6.353 -1.509 6.275 1.00 31.03 C ATOM 233 CE LYS A 16 -5.300 -0.950 7.219 1.00 54.41 C ATOM 234 NZ LYS A 16 -5.858 -0.679 8.573 1.00 12.24 N ATOM 0 H LYS A 16 -8.123 -1.166 1.760 1.00 31.10 H new ATOM 0 HA LYS A 16 -5.664 -0.243 2.604 1.00 74.11 H new ATOM 0 HB2 LYS A 16 -7.904 -1.550 3.689 1.00 52.13 H new ATOM 0 HB3 LYS A 16 -6.573 -2.635 4.038 1.00 52.13 H new ATOM 0 HG2 LYS A 16 -5.439 -0.275 4.777 1.00 4.55 H new ATOM 0 HG3 LYS A 16 -7.123 0.101 5.083 1.00 4.55 H new ATOM 0 HD2 LYS A 16 -7.328 -1.486 6.761 1.00 31.03 H new ATOM 0 HD3 LYS A 16 -6.130 -2.553 6.057 1.00 31.03 H new ATOM 0 HE2 LYS A 16 -4.474 -1.656 7.301 1.00 54.41 H new ATOM 0 HE3 LYS A 16 -4.892 -0.029 6.803 1.00 54.41 H new ATOM 0 HZ1 LYS A 16 -5.110 -0.299 9.187 1.00 12.24 H new ATOM 0 HZ2 LYS A 16 -6.630 0.014 8.498 1.00 12.24 H new ATOM 0 HZ3 LYS A 16 -6.225 -1.563 8.981 1.00 12.24 H new ATOM 244 N CYS A 17 -3.863 -1.995 2.513 1.00 35.12 N ATOM 245 CA CYS A 17 -2.764 -2.907 2.220 1.00 21.43 C ATOM 246 C CYS A 17 -2.945 -4.232 2.956 1.00 1.12 C ATOM 247 O CYS A 17 -2.767 -4.307 4.171 1.00 41.21 O ATOM 248 CB CYS A 17 -1.428 -2.272 2.610 1.00 24.45 C ATOM 249 SG CYS A 17 -0.644 -1.311 1.275 1.00 33.22 S ATOM 0 H CYS A 17 -3.593 -1.167 3.044 1.00 35.12 H new ATOM 0 HA CYS A 17 -2.765 -3.104 1.148 1.00 21.43 H new ATOM 0 HB2 CYS A 17 -1.585 -1.620 3.469 1.00 24.45 H new ATOM 0 HB3 CYS A 17 -0.743 -3.058 2.928 1.00 24.45 H new ATOM 253 N GLN A 18 -3.299 -5.274 2.211 1.00 2.11 N ATOM 254 CA GLN A 18 -3.503 -6.595 2.793 1.00 72.40 C ATOM 255 C GLN A 18 -2.276 -7.037 3.584 1.00 61.42 C ATOM 256 O GLN A 18 -2.348 -7.318 4.781 1.00 24.25 O ATOM 257 CB GLN A 18 -3.814 -7.616 1.697 1.00 72.41 C ATOM 258 CG GLN A 18 -3.313 -9.017 2.010 1.00 53.22 C ATOM 259 CD GLN A 18 -3.916 -10.069 1.102 1.00 64.32 C ATOM 260 OE1 GLN A 18 -3.201 -10.770 0.385 1.00 14.43 O ATOM 261 NE2 GLN A 18 -5.238 -10.185 1.125 1.00 20.51 N ATOM 0 H GLN A 18 -3.450 -5.229 1.203 1.00 2.11 H new ATOM 0 HA GLN A 18 -4.351 -6.537 3.476 1.00 72.40 H new ATOM 0 HB2 GLN A 18 -4.892 -7.651 1.540 1.00 72.41 H new ATOM 0 HB3 GLN A 18 -3.367 -7.280 0.762 1.00 72.41 H new ATOM 0 HG2 GLN A 18 -2.227 -9.040 1.915 1.00 53.22 H new ATOM 0 HG3 GLN A 18 -3.548 -9.259 3.046 1.00 53.22 H new ATOM 0 HE21 GLN A 18 -5.792 -9.583 1.734 1.00 20.51 H new ATOM 0 HE22 GLN A 18 -5.700 -10.876 0.533 1.00 20.51 H new ATOM 268 N PRO A 19 -1.124 -7.102 2.901 1.00 23.31 N ATOM 269 CA PRO A 19 0.141 -7.510 3.520 1.00 41.34 C ATOM 270 C PRO A 19 0.667 -6.469 4.503 1.00 5.12 C ATOM 271 O PRO A 19 0.168 -5.345 4.581 1.00 32.03 O ATOM 272 CB PRO A 19 1.091 -7.648 2.328 1.00 70.11 C ATOM 273 CG PRO A 19 0.526 -6.746 1.286 1.00 40.24 C ATOM 274 CD PRO A 19 -0.966 -6.781 1.472 1.00 53.00 C ATOM 0 HA PRO A 19 0.033 -8.424 4.104 1.00 41.34 H new ATOM 0 HB2 PRO A 19 2.107 -7.356 2.596 1.00 70.11 H new ATOM 0 HB3 PRO A 19 1.138 -8.679 1.976 1.00 70.11 H new ATOM 0 HG2 PRO A 19 0.909 -5.732 1.398 1.00 40.24 H new ATOM 0 HG3 PRO A 19 0.803 -7.083 0.287 1.00 40.24 H new ATOM 0 HD2 PRO A 19 -1.425 -5.824 1.222 1.00 53.00 H new ATOM 0 HD3 PRO A 19 -1.433 -7.534 0.837 1.00 53.00 H new ATOM 279 N PRO A 20 1.700 -6.847 5.270 1.00 31.21 N ATOM 280 CA PRO A 20 2.316 -5.960 6.261 1.00 3.43 C ATOM 281 C PRO A 20 3.090 -4.817 5.614 1.00 3.03 C ATOM 282 O PRO A 20 4.312 -4.883 5.473 1.00 44.44 O ATOM 283 CB PRO A 20 3.268 -6.886 7.022 1.00 11.42 C ATOM 284 CG PRO A 20 3.584 -7.979 6.060 1.00 51.43 C ATOM 285 CD PRO A 20 2.345 -8.171 5.230 1.00 45.21 C ATOM 0 HA PRO A 20 1.572 -5.477 6.894 1.00 3.43 H new ATOM 0 HB2 PRO A 20 4.170 -6.358 7.332 1.00 11.42 H new ATOM 0 HB3 PRO A 20 2.801 -7.277 7.926 1.00 11.42 H new ATOM 0 HG2 PRO A 20 4.436 -7.714 5.434 1.00 51.43 H new ATOM 0 HG3 PRO A 20 3.848 -8.897 6.585 1.00 51.43 H new ATOM 0 HD2 PRO A 20 2.587 -8.470 4.210 1.00 45.21 H new ATOM 0 HD3 PRO A 20 1.699 -8.945 5.644 1.00 45.21 H new ATOM 290 N LEU A 21 2.372 -3.771 5.221 1.00 42.43 N ATOM 291 CA LEU A 21 2.993 -2.612 4.588 1.00 52.15 C ATOM 292 C LEU A 21 2.921 -1.390 5.499 1.00 15.11 C ATOM 293 O LEU A 21 2.391 -1.460 6.608 1.00 71.31 O ATOM 294 CB LEU A 21 2.308 -2.307 3.254 1.00 62.05 C ATOM 295 CG LEU A 21 2.837 -3.069 2.039 1.00 45.10 C ATOM 296 CD1 LEU A 21 4.159 -2.480 1.574 1.00 23.05 C ATOM 297 CD2 LEU A 21 2.994 -4.547 2.364 1.00 32.53 C ATOM 0 H LEU A 21 1.360 -3.701 5.329 1.00 42.43 H new ATOM 0 HA LEU A 21 4.042 -2.847 4.407 1.00 52.15 H new ATOM 0 HB2 LEU A 21 1.244 -2.521 3.357 1.00 62.05 H new ATOM 0 HB3 LEU A 21 2.400 -1.239 3.057 1.00 62.05 H new ATOM 0 HG LEU A 21 2.114 -2.970 1.229 1.00 45.10 H new ATOM 0 HD11 LEU A 21 4.520 -3.035 0.708 1.00 23.05 H new ATOM 0 HD12 LEU A 21 4.015 -1.435 1.301 1.00 23.05 H new ATOM 0 HD13 LEU A 21 4.891 -2.547 2.379 1.00 23.05 H new ATOM 0 HD21 LEU A 21 3.371 -5.074 1.488 1.00 32.53 H new ATOM 0 HD22 LEU A 21 3.696 -4.665 3.189 1.00 32.53 H new ATOM 0 HD23 LEU A 21 2.027 -4.962 2.648 1.00 32.53 H new ATOM 308 N LYS A 22 3.458 -0.271 5.025 1.00 22.25 N ATOM 309 CA LYS A 22 3.454 0.967 5.793 1.00 71.13 C ATOM 310 C LYS A 22 3.289 2.176 4.878 1.00 2.34 C ATOM 311 O LYS A 22 4.147 2.452 4.037 1.00 74.14 O ATOM 312 CB LYS A 22 4.749 1.096 6.599 1.00 30.43 C ATOM 313 CG LYS A 22 4.523 1.231 8.094 1.00 53.24 C ATOM 314 CD LYS A 22 5.832 1.434 8.840 1.00 12.24 C ATOM 315 CE LYS A 22 6.141 2.911 9.030 1.00 14.32 C ATOM 316 NZ LYS A 22 5.820 3.372 10.409 1.00 43.12 N ATOM 0 H LYS A 22 3.903 -0.197 4.110 1.00 22.25 H new ATOM 0 HA LYS A 22 2.608 0.936 6.479 1.00 71.13 H new ATOM 0 HB2 LYS A 22 5.372 0.222 6.412 1.00 30.43 H new ATOM 0 HB3 LYS A 22 5.303 1.965 6.244 1.00 30.43 H new ATOM 0 HG2 LYS A 22 3.858 2.073 8.288 1.00 53.24 H new ATOM 0 HG3 LYS A 22 4.024 0.338 8.470 1.00 53.24 H new ATOM 0 HD2 LYS A 22 5.778 0.944 9.812 1.00 12.24 H new ATOM 0 HD3 LYS A 22 6.644 0.959 8.289 1.00 12.24 H new ATOM 0 HE2 LYS A 22 7.196 3.091 8.823 1.00 14.32 H new ATOM 0 HE3 LYS A 22 5.571 3.497 8.309 1.00 14.32 H new ATOM 0 HZ1 LYS A 22 6.045 4.384 10.498 1.00 43.12 H new ATOM 0 HZ2 LYS A 22 4.808 3.224 10.598 1.00 43.12 H new ATOM 0 HZ3 LYS A 22 6.383 2.831 11.096 1.00 43.12 H new ATOM 326 N CYS A 23 2.184 2.894 5.046 1.00 15.20 N ATOM 327 CA CYS A 23 1.908 4.074 4.235 1.00 75.13 C ATOM 328 C CYS A 23 2.518 5.322 4.866 1.00 74.43 C ATOM 329 O CYS A 23 3.282 5.235 5.827 1.00 15.33 O ATOM 330 CB CYS A 23 0.398 4.260 4.067 1.00 41.33 C ATOM 331 SG CYS A 23 -0.451 2.826 3.331 1.00 3.31 S ATOM 0 H CYS A 23 1.465 2.679 5.737 1.00 15.20 H new ATOM 0 HA CYS A 23 2.361 3.926 3.255 1.00 75.13 H new ATOM 0 HB2 CYS A 23 -0.042 4.468 5.042 1.00 41.33 H new ATOM 0 HB3 CYS A 23 0.218 5.135 3.443 1.00 41.33 H new ATOM 335 N ASN A 24 2.174 6.484 4.319 1.00 15.43 N ATOM 336 CA ASN A 24 2.688 7.750 4.828 1.00 64.21 C ATOM 337 C ASN A 24 1.557 8.751 5.036 1.00 43.44 C ATOM 338 O ASN A 24 1.299 9.189 6.158 1.00 53.01 O ATOM 339 CB ASN A 24 3.725 8.328 3.862 1.00 44.42 C ATOM 340 CG ASN A 24 3.542 7.819 2.446 1.00 3.44 C ATOM 341 OD1 ASN A 24 3.852 6.667 2.143 1.00 32.32 O ATOM 342 ND2 ASN A 24 3.038 8.678 1.569 1.00 65.34 N ATOM 0 H ASN A 24 1.542 6.575 3.524 1.00 15.43 H new ATOM 0 HA ASN A 24 3.163 7.561 5.790 1.00 64.21 H new ATOM 0 HB2 ASN A 24 3.655 9.416 3.866 1.00 44.42 H new ATOM 0 HB3 ASN A 24 4.725 8.072 4.211 1.00 44.42 H new ATOM 0 HD21 ASN A 24 2.894 8.392 0.600 1.00 65.34 H new ATOM 0 HD22 ASN A 24 2.795 9.624 1.863 1.00 65.34 H new ATOM 348 N LYS A 25 0.884 9.111 3.949 1.00 31.40 N ATOM 349 CA LYS A 25 -0.222 10.059 4.011 1.00 5.34 C ATOM 350 C LYS A 25 -0.815 10.294 2.625 1.00 65.43 C ATOM 351 O LYS A 25 -2.018 10.509 2.483 1.00 74.23 O ATOM 352 CB LYS A 25 0.250 11.387 4.607 1.00 10.34 C ATOM 353 CG LYS A 25 -0.565 11.841 5.805 1.00 32.11 C ATOM 354 CD LYS A 25 -0.887 13.323 5.731 1.00 64.54 C ATOM 355 CE LYS A 25 -1.140 13.908 7.111 1.00 40.35 C ATOM 356 NZ LYS A 25 -0.024 14.791 7.553 1.00 21.35 N ATOM 0 H LYS A 25 1.085 8.760 3.013 1.00 31.40 H new ATOM 0 HA LYS A 25 -0.996 9.635 4.651 1.00 5.34 H new ATOM 0 HB2 LYS A 25 1.294 11.291 4.904 1.00 10.34 H new ATOM 0 HB3 LYS A 25 0.207 12.157 3.836 1.00 10.34 H new ATOM 0 HG2 LYS A 25 -1.491 11.269 5.854 1.00 32.11 H new ATOM 0 HG3 LYS A 25 -0.013 11.633 6.722 1.00 32.11 H new ATOM 0 HD2 LYS A 25 -0.061 13.853 5.256 1.00 64.54 H new ATOM 0 HD3 LYS A 25 -1.765 13.475 5.104 1.00 64.54 H new ATOM 0 HE2 LYS A 25 -2.070 14.476 7.099 1.00 40.35 H new ATOM 0 HE3 LYS A 25 -1.270 13.099 7.830 1.00 40.35 H new ATOM 0 HZ1 LYS A 25 -0.235 15.170 8.498 1.00 21.35 H new ATOM 0 HZ2 LYS A 25 0.859 14.243 7.589 1.00 21.35 H new ATOM 0 HZ3 LYS A 25 0.084 15.577 6.881 1.00 21.35 H new ATOM 366 N ALA A 26 0.037 10.252 1.607 1.00 4.40 N ATOM 367 CA ALA A 26 -0.404 10.457 0.233 1.00 23.00 C ATOM 368 C ALA A 26 -0.726 9.130 -0.444 1.00 24.51 C ATOM 369 O ALA A 26 -0.706 9.027 -1.671 1.00 51.13 O ATOM 370 CB ALA A 26 0.659 11.210 -0.556 1.00 32.45 C ATOM 0 H ALA A 26 1.037 10.078 1.708 1.00 4.40 H new ATOM 0 HA ALA A 26 -1.316 11.054 0.256 1.00 23.00 H new ATOM 0 HB1 ALA A 26 0.316 11.356 -1.580 1.00 32.45 H new ATOM 0 HB2 ALA A 26 0.838 12.180 -0.091 1.00 32.45 H new ATOM 0 HB3 ALA A 26 1.584 10.634 -0.562 1.00 32.45 H new ATOM 376 N GLN A 27 -1.024 8.116 0.362 1.00 43.34 N ATOM 377 CA GLN A 27 -1.349 6.794 -0.160 1.00 63.14 C ATOM 378 C GLN A 27 -0.201 6.242 -0.998 1.00 51.32 C ATOM 379 O GLN A 27 -0.058 6.582 -2.173 1.00 64.21 O ATOM 380 CB GLN A 27 -2.626 6.856 -1.000 1.00 65.42 C ATOM 381 CG GLN A 27 -3.901 6.852 -0.171 1.00 4.42 C ATOM 382 CD GLN A 27 -5.147 7.015 -1.018 1.00 73.51 C ATOM 383 OE1 GLN A 27 -5.087 6.970 -2.247 1.00 70.51 O ATOM 384 NE2 GLN A 27 -6.287 7.204 -0.363 1.00 65.10 N ATOM 0 H GLN A 27 -1.047 8.185 1.379 1.00 43.34 H new ATOM 0 HA GLN A 27 -1.510 6.126 0.686 1.00 63.14 H new ATOM 0 HB2 GLN A 27 -2.604 7.757 -1.613 1.00 65.42 H new ATOM 0 HB3 GLN A 27 -2.644 6.006 -1.682 1.00 65.42 H new ATOM 0 HG2 GLN A 27 -3.965 5.917 0.386 1.00 4.42 H new ATOM 0 HG3 GLN A 27 -3.856 7.658 0.562 1.00 4.42 H new ATOM 0 HE21 GLN A 27 -6.290 7.234 0.657 1.00 65.10 H new ATOM 0 HE22 GLN A 27 -7.159 7.319 -0.880 1.00 65.10 H new ATOM 391 N ILE A 28 0.614 5.390 -0.386 1.00 25.44 N ATOM 392 CA ILE A 28 1.749 4.790 -1.078 1.00 53.21 C ATOM 393 C ILE A 28 2.008 3.371 -0.581 1.00 25.53 C ATOM 394 O ILE A 28 2.089 2.431 -1.372 1.00 0.21 O ATOM 395 CB ILE A 28 3.028 5.628 -0.890 1.00 5.24 C ATOM 396 CG1 ILE A 28 2.847 7.018 -1.502 1.00 4.00 C ATOM 397 CG2 ILE A 28 4.220 4.919 -1.515 1.00 4.32 C ATOM 398 CD1 ILE A 28 2.681 7.000 -3.006 1.00 11.44 C ATOM 0 H ILE A 28 0.510 5.100 0.586 1.00 25.44 H new ATOM 0 HA ILE A 28 1.494 4.761 -2.137 1.00 53.21 H new ATOM 0 HB ILE A 28 3.217 5.744 0.177 1.00 5.24 H new ATOM 0 HG12 ILE A 28 1.974 7.492 -1.054 1.00 4.00 H new ATOM 0 HG13 ILE A 28 3.710 7.633 -1.247 1.00 4.00 H new ATOM 0 HG21 ILE A 28 5.117 5.522 -1.375 1.00 4.32 H new ATOM 0 HG22 ILE A 28 4.357 3.949 -1.038 1.00 4.32 H new ATOM 0 HG23 ILE A 28 4.041 4.777 -2.581 1.00 4.32 H new ATOM 0 HD11 ILE A 28 2.558 8.020 -3.371 1.00 11.44 H new ATOM 0 HD12 ILE A 28 3.564 6.555 -3.464 1.00 11.44 H new ATOM 0 HD13 ILE A 28 1.801 6.412 -3.268 1.00 11.44 H new ATOM 409 N CYS A 29 2.133 3.223 0.733 1.00 51.15 N ATOM 410 CA CYS A 29 2.380 1.919 1.337 1.00 64.50 C ATOM 411 C CYS A 29 3.763 1.397 0.956 1.00 42.14 C ATOM 412 O CYS A 29 4.109 1.329 -0.223 1.00 3.32 O ATOM 413 CB CYS A 29 1.308 0.920 0.898 1.00 53.12 C ATOM 414 SG CYS A 29 0.263 0.306 2.259 1.00 1.41 S ATOM 0 H CYS A 29 2.067 3.991 1.401 1.00 51.15 H new ATOM 0 HA CYS A 29 2.339 2.034 2.420 1.00 64.50 H new ATOM 0 HB2 CYS A 29 0.671 1.392 0.150 1.00 53.12 H new ATOM 0 HB3 CYS A 29 1.793 0.072 0.415 1.00 53.12 H new ATOM 418 N VAL A 30 4.548 1.030 1.963 1.00 61.23 N ATOM 419 CA VAL A 30 5.892 0.513 1.736 1.00 12.34 C ATOM 420 C VAL A 30 6.460 -0.116 3.002 1.00 13.35 C ATOM 421 O VAL A 30 5.797 -0.158 4.039 1.00 32.23 O ATOM 422 CB VAL A 30 6.846 1.622 1.254 1.00 31.11 C ATOM 423 CG1 VAL A 30 7.043 1.541 -0.252 1.00 35.52 C ATOM 424 CG2 VAL A 30 6.318 2.991 1.657 1.00 71.34 C ATOM 0 H VAL A 30 4.276 1.081 2.945 1.00 61.23 H new ATOM 0 HA VAL A 30 5.811 -0.249 0.961 1.00 12.34 H new ATOM 0 HB VAL A 30 7.815 1.476 1.731 1.00 31.11 H new ATOM 0 HG11 VAL A 30 7.720 2.333 -0.573 1.00 35.52 H new ATOM 0 HG12 VAL A 30 7.469 0.572 -0.512 1.00 35.52 H new ATOM 0 HG13 VAL A 30 6.082 1.661 -0.752 1.00 35.52 H new ATOM 0 HG21 VAL A 30 7.004 3.763 1.308 1.00 71.34 H new ATOM 0 HG22 VAL A 30 5.337 3.149 1.209 1.00 71.34 H new ATOM 0 HG23 VAL A 30 6.234 3.043 2.742 1.00 71.34 H new ATOM 434 N ASP A 31 7.693 -0.604 2.913 1.00 4.13 N ATOM 435 CA ASP A 31 8.353 -1.230 4.052 1.00 73.21 C ATOM 436 C ASP A 31 9.793 -1.601 3.710 1.00 13.23 C ATOM 437 O ASP A 31 10.166 -1.731 2.544 1.00 63.11 O ATOM 438 CB ASP A 31 7.584 -2.475 4.493 1.00 73.31 C ATOM 439 CG ASP A 31 6.992 -3.236 3.321 1.00 53.43 C ATOM 440 OD1 ASP A 31 7.628 -3.260 2.247 1.00 42.22 O ATOM 441 OD2 ASP A 31 5.893 -3.807 3.480 1.00 72.15 O ATOM 0 H ASP A 31 8.256 -0.578 2.063 1.00 4.13 H new ATOM 0 HA ASP A 31 8.367 -0.512 4.872 1.00 73.21 H new ATOM 0 HB2 ASP A 31 8.252 -3.133 5.049 1.00 73.31 H new ATOM 0 HB3 ASP A 31 6.784 -2.183 5.174 1.00 73.31 H new ATOM 445 N PRO A 32 10.622 -1.774 4.750 1.00 1.34 N ATOM 446 CA PRO A 32 12.035 -2.132 4.584 1.00 52.01 C ATOM 447 C PRO A 32 12.216 -3.559 4.076 1.00 63.44 C ATOM 448 O PRO A 32 12.905 -4.368 4.696 1.00 71.03 O ATOM 449 CB PRO A 32 12.604 -1.993 5.998 1.00 45.05 C ATOM 450 CG PRO A 32 11.434 -2.194 6.899 1.00 23.33 C ATOM 451 CD PRO A 32 10.246 -1.635 6.166 1.00 73.40 C ATOM 0 HA PRO A 32 12.531 -1.502 3.846 1.00 52.01 H new ATOM 0 HB2 PRO A 32 13.381 -2.734 6.187 1.00 45.05 H new ATOM 0 HB3 PRO A 32 13.056 -1.012 6.148 1.00 45.05 H new ATOM 0 HG2 PRO A 32 11.292 -3.251 7.124 1.00 23.33 H new ATOM 0 HG3 PRO A 32 11.582 -1.683 7.850 1.00 23.33 H new ATOM 0 HD2 PRO A 32 9.335 -2.188 6.396 1.00 73.40 H new ATOM 0 HD3 PRO A 32 10.063 -0.594 6.433 1.00 73.40 H new ATOM 456 N LYS A 33 11.592 -3.861 2.942 1.00 61.21 N ATOM 457 CA LYS A 33 11.685 -5.189 2.348 1.00 24.00 C ATOM 458 C LYS A 33 11.553 -5.116 0.830 1.00 32.53 C ATOM 459 O LYS A 33 12.291 -5.777 0.099 1.00 22.25 O ATOM 460 CB LYS A 33 10.601 -6.104 2.921 1.00 13.40 C ATOM 461 CG LYS A 33 11.137 -7.424 3.450 1.00 22.24 C ATOM 462 CD LYS A 33 11.071 -8.515 2.394 1.00 22.42 C ATOM 463 CE LYS A 33 11.114 -9.900 3.020 1.00 40.40 C ATOM 464 NZ LYS A 33 9.889 -10.687 2.710 1.00 74.04 N ATOM 0 H LYS A 33 11.016 -3.203 2.416 1.00 61.21 H new ATOM 0 HA LYS A 33 12.665 -5.600 2.591 1.00 24.00 H new ATOM 0 HB2 LYS A 33 10.085 -5.582 3.727 1.00 13.40 H new ATOM 0 HB3 LYS A 33 9.861 -6.306 2.147 1.00 13.40 H new ATOM 0 HG2 LYS A 33 12.169 -7.294 3.777 1.00 22.24 H new ATOM 0 HG3 LYS A 33 10.562 -7.727 4.325 1.00 22.24 H new ATOM 0 HD2 LYS A 33 10.155 -8.405 1.813 1.00 22.42 H new ATOM 0 HD3 LYS A 33 11.904 -8.402 1.700 1.00 22.42 H new ATOM 0 HE2 LYS A 33 11.991 -10.436 2.657 1.00 40.40 H new ATOM 0 HE3 LYS A 33 11.222 -9.807 4.101 1.00 40.40 H new ATOM 0 HZ1 LYS A 33 9.957 -11.625 3.155 1.00 74.04 H new ATOM 0 HZ2 LYS A 33 9.054 -10.189 3.079 1.00 74.04 H new ATOM 0 HZ3 LYS A 33 9.799 -10.798 1.680 1.00 74.04 H new ATOM 474 N LYS A 34 10.607 -4.309 0.361 1.00 32.21 N ATOM 475 CA LYS A 34 10.378 -4.147 -1.071 1.00 54.54 C ATOM 476 C LYS A 34 10.560 -2.692 -1.489 1.00 73.24 C ATOM 477 O LYS A 34 9.585 -1.964 -1.679 1.00 33.21 O ATOM 478 CB LYS A 34 8.972 -4.624 -1.440 1.00 54.21 C ATOM 479 CG LYS A 34 8.726 -6.090 -1.127 1.00 71.32 C ATOM 480 CD LYS A 34 7.863 -6.258 0.113 1.00 41.21 C ATOM 481 CE LYS A 34 6.479 -6.783 -0.237 1.00 13.44 C ATOM 482 NZ LYS A 34 5.473 -5.688 -0.316 1.00 32.15 N ATOM 0 H LYS A 34 9.986 -3.756 0.952 1.00 32.21 H new ATOM 0 HA LYS A 34 11.111 -4.753 -1.603 1.00 54.54 H new ATOM 0 HB2 LYS A 34 8.240 -4.019 -0.905 1.00 54.21 H new ATOM 0 HB3 LYS A 34 8.808 -4.456 -2.504 1.00 54.21 H new ATOM 0 HG2 LYS A 34 8.240 -6.568 -1.977 1.00 71.32 H new ATOM 0 HG3 LYS A 34 9.680 -6.597 -0.979 1.00 71.32 H new ATOM 0 HD2 LYS A 34 8.349 -6.945 0.805 1.00 41.21 H new ATOM 0 HD3 LYS A 34 7.771 -5.301 0.626 1.00 41.21 H new ATOM 0 HE2 LYS A 34 6.520 -7.307 -1.192 1.00 13.44 H new ATOM 0 HE3 LYS A 34 6.166 -7.510 0.513 1.00 13.44 H new ATOM 0 HZ1 LYS A 34 4.543 -6.087 -0.557 1.00 32.15 H new ATOM 0 HZ2 LYS A 34 5.414 -5.203 0.602 1.00 32.15 H new ATOM 0 HZ3 LYS A 34 5.758 -5.007 -1.049 1.00 32.15 H new ATOM 492 N GLY A 35 11.813 -2.273 -1.632 1.00 31.31 N ATOM 493 CA GLY A 35 12.098 -0.907 -2.029 1.00 41.24 C ATOM 494 C GLY A 35 11.702 0.100 -0.967 1.00 71.21 C ATOM 495 O GLY A 35 10.699 -0.079 -0.276 1.00 23.35 O ATOM 0 H GLY A 35 12.636 -2.856 -1.480 1.00 31.31 H new ATOM 0 HA2 GLY A 35 13.163 -0.808 -2.240 1.00 41.24 H new ATOM 0 HA3 GLY A 35 11.567 -0.682 -2.954 1.00 41.24 H new ATOM 499 N TRP A 36 12.492 1.160 -0.835 1.00 62.01 N ATOM 500 CA TRP A 36 12.219 2.198 0.152 1.00 64.35 C ATOM 501 C TRP A 36 12.715 3.556 -0.335 1.00 63.41 C ATOM 502 O TRP A 36 11.995 4.281 -1.023 1.00 35.43 O ATOM 503 CB TRP A 36 12.879 1.849 1.486 1.00 23.04 C ATOM 504 CG TRP A 36 14.376 1.822 1.419 1.00 45.44 C ATOM 505 CD1 TRP A 36 15.172 0.721 1.274 1.00 60.45 C ATOM 506 CD2 TRP A 36 15.258 2.949 1.495 1.00 60.44 C ATOM 507 NE1 TRP A 36 16.494 1.096 1.257 1.00 22.33 N ATOM 508 CE2 TRP A 36 16.573 2.457 1.389 1.00 55.20 C ATOM 509 CE3 TRP A 36 15.064 4.325 1.641 1.00 70.25 C ATOM 510 CZ2 TRP A 36 17.685 3.292 1.426 1.00 44.32 C ATOM 511 CZ3 TRP A 36 16.169 5.153 1.677 1.00 72.44 C ATOM 512 CH2 TRP A 36 17.466 4.636 1.570 1.00 2.11 C ATOM 0 H TRP A 36 13.326 1.323 -1.399 1.00 62.01 H new ATOM 0 HA TRP A 36 11.140 2.255 0.293 1.00 64.35 H new ATOM 0 HB2 TRP A 36 12.569 2.575 2.237 1.00 23.04 H new ATOM 0 HB3 TRP A 36 12.520 0.875 1.817 1.00 23.04 H new ATOM 0 HD1 TRP A 36 14.815 -0.294 1.186 1.00 60.45 H new ATOM 0 HE1 TRP A 36 17.288 0.463 1.162 1.00 22.33 H new ATOM 0 HE3 TRP A 36 14.068 4.734 1.724 1.00 70.25 H new ATOM 0 HZ2 TRP A 36 18.686 2.894 1.344 1.00 44.32 H new ATOM 0 HZ3 TRP A 36 16.030 6.218 1.790 1.00 72.44 H new ATOM 0 HH2 TRP A 36 18.309 5.310 1.602 1.00 2.11 H new