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 Set 1.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 10 THR OG1 : rot 180:sc= -0.485 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -3.08! C(o=-3.1!,f=-4.7!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0089 K(o=-0.0089,f=-0.82) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.624 K(o=-0.62,f=-2.8) 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 -3.462 -3.160 -4.645 1.00 34.30 N ATOM 61 CA SER A 5 -2.162 -2.582 -4.964 1.00 40.05 C ATOM 62 C SER A 5 -1.076 -3.156 -4.060 1.00 15.11 C ATOM 63 O SER A 5 -1.365 -3.848 -3.084 1.00 34.31 O ATOM 64 CB SER A 5 -2.209 -1.059 -4.820 1.00 33.35 C ATOM 65 OG SER A 5 -2.384 -0.434 -6.080 1.00 10.24 O ATOM 0 HA SER A 5 -1.922 -2.835 -5.997 1.00 40.05 H new ATOM 0 HB2 SER A 5 -3.025 -0.778 -4.155 1.00 33.35 H new ATOM 0 HB3 SER A 5 -1.286 -0.705 -4.360 1.00 33.35 H new ATOM 0 HG SER A 5 -2.413 0.538 -5.962 1.00 10.24 H new ATOM 70 N LYS A 6 0.176 -2.864 -4.392 1.00 5.34 N ATOM 71 CA LYS A 6 1.309 -3.349 -3.612 1.00 43.23 C ATOM 72 C LYS A 6 2.161 -2.186 -3.110 1.00 35.42 C ATOM 73 O LYS A 6 1.793 -1.023 -3.267 1.00 14.24 O ATOM 74 CB LYS A 6 2.166 -4.297 -4.453 1.00 73.31 C ATOM 75 CG LYS A 6 1.420 -5.533 -4.925 1.00 71.13 C ATOM 76 CD LYS A 6 2.335 -6.483 -5.679 1.00 72.11 C ATOM 77 CE LYS A 6 2.982 -7.494 -4.744 1.00 52.44 C ATOM 78 NZ LYS A 6 4.388 -7.788 -5.133 1.00 13.42 N ATOM 0 H LYS A 6 0.433 -2.293 -5.197 1.00 5.34 H new ATOM 0 HA LYS A 6 0.919 -3.891 -2.750 1.00 43.23 H new ATOM 0 HB2 LYS A 6 2.545 -3.758 -5.321 1.00 73.31 H new ATOM 0 HB3 LYS A 6 3.032 -4.607 -3.868 1.00 73.31 H new ATOM 0 HG2 LYS A 6 0.987 -6.048 -4.067 1.00 71.13 H new ATOM 0 HG3 LYS A 6 0.592 -5.236 -5.569 1.00 71.13 H new ATOM 0 HD2 LYS A 6 1.764 -7.008 -6.445 1.00 72.11 H new ATOM 0 HD3 LYS A 6 3.109 -5.913 -6.192 1.00 72.11 H new ATOM 0 HE2 LYS A 6 2.960 -7.111 -3.724 1.00 52.44 H new ATOM 0 HE3 LYS A 6 2.403 -8.417 -4.751 1.00 52.44 H new ATOM 0 HZ1 LYS A 6 4.794 -8.481 -4.472 1.00 13.42 H new ATOM 0 HZ2 LYS A 6 4.407 -8.177 -6.097 1.00 13.42 H new ATOM 0 HZ3 LYS A 6 4.947 -6.912 -5.102 1.00 13.42 H new ATOM 88 N GLU A 7 3.301 -2.512 -2.509 1.00 52.44 N ATOM 89 CA GLU A 7 4.205 -1.493 -1.985 1.00 0.15 C ATOM 90 C GLU A 7 4.475 -0.416 -3.032 1.00 51.20 C ATOM 91 O GLU A 7 4.667 -0.714 -4.210 1.00 22.53 O ATOM 92 CB GLU A 7 5.524 -2.130 -1.541 1.00 73.21 C ATOM 93 CG GLU A 7 6.532 -1.129 -1.002 1.00 33.53 C ATOM 94 CD GLU A 7 7.477 -1.742 0.014 1.00 63.44 C ATOM 95 OE1 GLU A 7 7.470 -2.982 0.159 1.00 22.14 O ATOM 96 OE2 GLU A 7 8.222 -0.980 0.664 1.00 4.24 O ATOM 0 H GLU A 7 3.621 -3.471 -2.373 1.00 52.44 H new ATOM 0 HA GLU A 7 3.727 -1.027 -1.124 1.00 0.15 H new ATOM 0 HB2 GLU A 7 5.317 -2.875 -0.772 1.00 73.21 H new ATOM 0 HB3 GLU A 7 5.965 -2.658 -2.386 1.00 73.21 H new ATOM 0 HG2 GLU A 7 7.111 -0.720 -1.830 1.00 33.53 H new ATOM 0 HG3 GLU A 7 6.001 -0.296 -0.542 1.00 33.53 H new ATOM 101 N TYR A 8 4.487 0.837 -2.592 1.00 52.22 N ATOM 102 CA TYR A 8 4.730 1.961 -3.489 1.00 12.04 C ATOM 103 C TYR A 8 3.630 2.066 -4.541 1.00 74.41 C ATOM 104 O TYR A 8 3.838 1.732 -5.707 1.00 54.20 O ATOM 105 CB TYR A 8 6.091 1.809 -4.171 1.00 64.31 C ATOM 106 CG TYR A 8 6.667 3.116 -4.669 1.00 23.13 C ATOM 107 CD1 TYR A 8 7.324 3.981 -3.804 1.00 44.31 C ATOM 108 CD2 TYR A 8 6.554 3.484 -6.005 1.00 54.44 C ATOM 109 CE1 TYR A 8 7.851 5.177 -4.253 1.00 12.24 C ATOM 110 CE2 TYR A 8 7.080 4.676 -6.462 1.00 64.54 C ATOM 111 CZ TYR A 8 7.727 5.520 -5.583 1.00 2.34 C ATOM 112 OH TYR A 8 8.251 6.708 -6.036 1.00 44.22 O ATOM 0 H TYR A 8 4.331 1.100 -1.619 1.00 52.22 H new ATOM 0 HA TYR A 8 4.728 2.875 -2.895 1.00 12.04 H new ATOM 0 HB2 TYR A 8 6.792 1.357 -3.469 1.00 64.31 H new ATOM 0 HB3 TYR A 8 5.993 1.121 -5.011 1.00 64.31 H new ATOM 0 HD1 TYR A 8 7.425 3.714 -2.762 1.00 44.31 H new ATOM 0 HD2 TYR A 8 6.047 2.827 -6.696 1.00 54.44 H new ATOM 0 HE1 TYR A 8 8.357 5.839 -3.566 1.00 12.24 H new ATOM 0 HE2 TYR A 8 6.985 4.947 -7.503 1.00 64.54 H new ATOM 0 HH TYR A 8 8.079 6.796 -6.997 1.00 44.22 H new ATOM 121 N GLU A 9 2.459 2.532 -4.118 1.00 14.34 N ATOM 122 CA GLU A 9 1.325 2.681 -5.023 1.00 14.34 C ATOM 123 C GLU A 9 0.188 3.443 -4.349 1.00 34.44 C ATOM 124 O GLU A 9 -0.073 4.603 -4.666 1.00 61.31 O ATOM 125 CB GLU A 9 0.832 1.310 -5.488 1.00 60.51 C ATOM 126 CG GLU A 9 1.082 1.040 -6.962 1.00 52.30 C ATOM 127 CD GLU A 9 2.186 0.026 -7.191 1.00 74.33 C ATOM 128 OE1 GLU A 9 2.062 -1.109 -6.685 1.00 4.12 O ATOM 129 OE2 GLU A 9 3.174 0.368 -7.873 1.00 64.30 O ATOM 0 H GLU A 9 2.271 2.813 -3.156 1.00 14.34 H new ATOM 0 HA GLU A 9 1.657 3.252 -5.890 1.00 14.34 H new ATOM 0 HB2 GLU A 9 1.324 0.537 -4.897 1.00 60.51 H new ATOM 0 HB3 GLU A 9 -0.237 1.231 -5.289 1.00 60.51 H new ATOM 0 HG2 GLU A 9 0.162 0.680 -7.423 1.00 52.30 H new ATOM 0 HG3 GLU A 9 1.343 1.974 -7.459 1.00 52.30 H new ATOM 134 N THR A 10 -0.489 2.778 -3.416 1.00 50.33 N ATOM 135 CA THR A 10 -1.600 3.389 -2.697 1.00 42.43 C ATOM 136 C THR A 10 -2.102 2.479 -1.582 1.00 3.52 C ATOM 137 O THR A 10 -1.577 1.384 -1.378 1.00 23.31 O ATOM 138 CB THR A 10 -2.770 3.715 -3.644 1.00 4.10 C ATOM 139 OG1 THR A 10 -2.549 3.108 -4.922 1.00 72.34 O ATOM 140 CG2 THR A 10 -2.928 5.219 -3.812 1.00 51.54 C ATOM 0 H THR A 10 -0.287 1.817 -3.141 1.00 50.33 H new ATOM 0 HA THR A 10 -1.224 4.315 -2.263 1.00 42.43 H new ATOM 0 HB THR A 10 -3.685 3.316 -3.206 1.00 4.10 H new ATOM 0 HG1 THR A 10 -3.298 3.319 -5.518 1.00 72.34 H new ATOM 0 HG21 THR A 10 -3.760 5.424 -4.485 1.00 51.54 H new ATOM 0 HG22 THR A 10 -3.125 5.675 -2.842 1.00 51.54 H new ATOM 0 HG23 THR A 10 -2.012 5.637 -4.230 1.00 51.54 H new ATOM 148 N CYS A 11 -3.120 2.938 -0.862 1.00 42.10 N ATOM 149 CA CYS A 11 -3.693 2.165 0.232 1.00 11.11 C ATOM 150 C CYS A 11 -4.852 2.916 0.881 1.00 21.10 C ATOM 151 O CYS A 11 -4.740 3.402 2.006 1.00 35.34 O ATOM 152 CB CYS A 11 -2.622 1.854 1.280 1.00 70.33 C ATOM 153 SG CYS A 11 -1.651 3.303 1.803 1.00 60.11 S ATOM 0 H CYS A 11 -3.565 3.843 -1.017 1.00 42.10 H new ATOM 0 HA CYS A 11 -4.074 1.230 -0.178 1.00 11.11 H new ATOM 0 HB2 CYS A 11 -3.102 1.416 2.155 1.00 70.33 H new ATOM 0 HB3 CYS A 11 -1.944 1.101 0.878 1.00 70.33 H new ATOM 157 N VAL A 12 -5.966 3.009 0.161 1.00 54.21 N ATOM 158 CA VAL A 12 -7.147 3.700 0.666 1.00 2.43 C ATOM 159 C VAL A 12 -7.989 2.779 1.542 1.00 50.15 C ATOM 160 O VAL A 12 -7.624 1.629 1.783 1.00 23.03 O ATOM 161 CB VAL A 12 -8.019 4.235 -0.486 1.00 31.11 C ATOM 162 CG1 VAL A 12 -7.313 5.372 -1.207 1.00 55.54 C ATOM 163 CG2 VAL A 12 -8.368 3.114 -1.453 1.00 3.12 C ATOM 0 H VAL A 12 -6.075 2.615 -0.773 1.00 54.21 H new ATOM 0 HA VAL A 12 -6.792 4.540 1.263 1.00 2.43 H new ATOM 0 HB VAL A 12 -8.947 4.624 -0.066 1.00 31.11 H new ATOM 0 HG11 VAL A 12 -7.944 5.737 -2.017 1.00 55.54 H new ATOM 0 HG12 VAL A 12 -7.119 6.183 -0.505 1.00 55.54 H new ATOM 0 HG13 VAL A 12 -6.369 5.013 -1.616 1.00 55.54 H new ATOM 0 HG21 VAL A 12 -8.984 3.509 -2.261 1.00 3.12 H new ATOM 0 HG22 VAL A 12 -7.452 2.693 -1.868 1.00 3.12 H new ATOM 0 HG23 VAL A 12 -8.918 2.336 -0.924 1.00 3.12 H new ATOM 173 N ARG A 13 -9.119 3.295 2.016 1.00 74.11 N ATOM 174 CA ARG A 13 -10.014 2.519 2.867 1.00 3.11 C ATOM 175 C ARG A 13 -10.445 1.231 2.171 1.00 40.34 C ATOM 176 O ARG A 13 -10.199 0.126 2.652 1.00 35.51 O ATOM 177 CB ARG A 13 -11.244 3.348 3.238 1.00 63.44 C ATOM 178 CG ARG A 13 -11.302 3.731 4.708 1.00 2.22 C ATOM 179 CD ARG A 13 -12.530 4.571 5.019 1.00 3.34 C ATOM 180 NE ARG A 13 -12.175 5.872 5.580 1.00 54.35 N ATOM 181 CZ ARG A 13 -13.070 6.762 5.994 1.00 52.21 C ATOM 182 NH1 ARG A 13 -14.366 6.494 5.909 1.00 2.14 N ATOM 183 NH2 ARG A 13 -12.670 7.924 6.495 1.00 5.30 N ATOM 0 H ARG A 13 -9.436 4.246 1.825 1.00 74.11 H new ATOM 0 HA ARG A 13 -9.474 2.256 3.777 1.00 3.11 H new ATOM 0 HB2 ARG A 13 -11.255 4.256 2.634 1.00 63.44 H new ATOM 0 HB3 ARG A 13 -12.141 2.785 2.983 1.00 63.44 H new ATOM 0 HG2 ARG A 13 -11.313 2.829 5.320 1.00 2.22 H new ATOM 0 HG3 ARG A 13 -10.403 4.286 4.976 1.00 2.22 H new ATOM 0 HD2 ARG A 13 -13.111 4.715 4.108 1.00 3.34 H new ATOM 0 HD3 ARG A 13 -13.168 4.035 5.722 1.00 3.34 H new ATOM 0 HE ARG A 13 -11.186 6.110 5.658 1.00 54.35 H new ATOM 0 HH11 ARG A 13 -14.678 5.602 5.525 1.00 2.14 H new ATOM 0 HH12 ARG A 13 -15.051 7.180 6.228 1.00 2.14 H new ATOM 0 HH21 ARG A 13 -11.674 8.135 6.563 1.00 5.30 H new ATOM 0 HH22 ARG A 13 -13.358 8.607 6.813 1.00 5.30 H new ATOM 194 N PRO A 14 -11.104 1.378 1.013 1.00 33.43 N ATOM 195 CA PRO A 14 -11.584 0.237 0.226 1.00 53.14 C ATOM 196 C PRO A 14 -10.443 -0.550 -0.409 1.00 1.11 C ATOM 197 O PRO A 14 -10.659 -1.609 -0.998 1.00 34.41 O ATOM 198 CB PRO A 14 -12.450 0.890 -0.854 1.00 4.33 C ATOM 199 CG PRO A 14 -11.907 2.272 -0.991 1.00 33.34 C ATOM 200 CD PRO A 14 -11.432 2.666 0.380 1.00 0.12 C ATOM 0 HA PRO A 14 -12.120 -0.486 0.841 1.00 53.14 H new ATOM 0 HB2 PRO A 14 -12.387 0.345 -1.796 1.00 4.33 H new ATOM 0 HB3 PRO A 14 -13.501 0.904 -0.564 1.00 4.33 H new ATOM 0 HG2 PRO A 14 -11.089 2.301 -1.711 1.00 33.34 H new ATOM 0 HG3 PRO A 14 -12.673 2.959 -1.351 1.00 33.34 H new ATOM 0 HD2 PRO A 14 -10.563 3.322 0.331 1.00 0.12 H new ATOM 0 HD3 PRO A 14 -12.204 3.201 0.934 1.00 0.12 H new ATOM 205 N ARG A 15 -9.228 -0.026 -0.284 1.00 23.35 N ATOM 206 CA ARG A 15 -8.053 -0.681 -0.847 1.00 65.01 C ATOM 207 C ARG A 15 -6.890 -0.655 0.141 1.00 71.42 C ATOM 208 O ARG A 15 -5.770 -0.288 -0.211 1.00 11.02 O ATOM 209 CB ARG A 15 -7.640 0.001 -2.154 1.00 22.24 C ATOM 210 CG ARG A 15 -7.115 -0.964 -3.205 1.00 74.33 C ATOM 211 CD ARG A 15 -7.680 -0.651 -4.580 1.00 24.53 C ATOM 212 NE ARG A 15 -8.978 -1.286 -4.796 1.00 64.11 N ATOM 213 CZ ARG A 15 -9.141 -2.596 -4.943 1.00 50.02 C ATOM 214 NH1 ARG A 15 -8.094 -3.406 -4.898 1.00 14.21 N ATOM 215 NH2 ARG A 15 -10.354 -3.097 -5.136 1.00 72.15 N ATOM 0 H ARG A 15 -9.032 0.849 0.202 1.00 23.35 H new ATOM 0 HA ARG A 15 -8.311 -1.720 -1.052 1.00 65.01 H new ATOM 0 HB2 ARG A 15 -8.497 0.537 -2.561 1.00 22.24 H new ATOM 0 HB3 ARG A 15 -6.872 0.744 -1.939 1.00 22.24 H new ATOM 0 HG2 ARG A 15 -6.027 -0.912 -3.237 1.00 74.33 H new ATOM 0 HG3 ARG A 15 -7.377 -1.985 -2.927 1.00 74.33 H new ATOM 0 HD2 ARG A 15 -7.781 0.428 -4.693 1.00 24.53 H new ATOM 0 HD3 ARG A 15 -6.980 -0.988 -5.345 1.00 24.53 H new ATOM 0 HE ARG A 15 -9.805 -0.690 -4.836 1.00 64.11 H new ATOM 0 HH11 ARG A 15 -7.160 -3.024 -4.750 1.00 14.21 H new ATOM 0 HH12 ARG A 15 -8.222 -4.412 -5.011 1.00 14.21 H new ATOM 0 HH21 ARG A 15 -11.162 -2.476 -5.172 1.00 72.15 H new ATOM 0 HH22 ARG A 15 -10.478 -4.103 -5.249 1.00 72.15 H new ATOM 226 N LYS A 16 -7.166 -1.046 1.380 1.00 20.34 N ATOM 227 CA LYS A 16 -6.145 -1.070 2.420 1.00 52.33 C ATOM 228 C LYS A 16 -5.086 -2.126 2.121 1.00 24.43 C ATOM 229 O LYS A 16 -5.407 -3.246 1.723 1.00 12.11 O ATOM 230 CB LYS A 16 -6.782 -1.346 3.784 1.00 71.52 C ATOM 231 CG LYS A 16 -6.275 -0.436 4.889 1.00 1.22 C ATOM 232 CD LYS A 16 -6.947 -0.741 6.216 1.00 54.23 C ATOM 233 CE LYS A 16 -7.097 0.512 7.066 1.00 53.42 C ATOM 234 NZ LYS A 16 -8.515 0.957 7.153 1.00 71.32 N ATOM 0 H LYS A 16 -8.089 -1.351 1.689 1.00 20.34 H new ATOM 0 HA LYS A 16 -5.663 -0.093 2.441 1.00 52.33 H new ATOM 0 HB2 LYS A 16 -7.863 -1.234 3.700 1.00 71.52 H new ATOM 0 HB3 LYS A 16 -6.590 -2.382 4.062 1.00 71.52 H new ATOM 0 HG2 LYS A 16 -5.196 -0.553 4.991 1.00 1.22 H new ATOM 0 HG3 LYS A 16 -6.458 0.604 4.618 1.00 1.22 H new ATOM 0 HD2 LYS A 16 -7.929 -1.179 6.036 1.00 54.23 H new ATOM 0 HD3 LYS A 16 -6.362 -1.483 6.759 1.00 54.23 H new ATOM 0 HE2 LYS A 16 -6.715 0.319 8.068 1.00 53.42 H new ATOM 0 HE3 LYS A 16 -6.490 1.313 6.643 1.00 53.42 H new ATOM 0 HZ1 LYS A 16 -8.575 1.813 7.740 1.00 71.32 H new ATOM 0 HZ2 LYS A 16 -8.872 1.166 6.199 1.00 71.32 H new ATOM 0 HZ3 LYS A 16 -9.090 0.203 7.580 1.00 71.32 H new ATOM 244 N CYS A 17 -3.822 -1.762 2.313 1.00 70.45 N ATOM 245 CA CYS A 17 -2.716 -2.677 2.064 1.00 12.44 C ATOM 246 C CYS A 17 -2.947 -4.013 2.765 1.00 41.20 C ATOM 247 O CYS A 17 -2.954 -4.087 3.993 1.00 42.23 O ATOM 248 CB CYS A 17 -1.399 -2.060 2.539 1.00 63.22 C ATOM 249 SG CYS A 17 -0.453 -1.225 1.225 1.00 62.04 S ATOM 0 H CYS A 17 -3.539 -0.838 2.641 1.00 70.45 H new ATOM 0 HA CYS A 17 -2.659 -2.855 0.990 1.00 12.44 H new ATOM 0 HB2 CYS A 17 -1.611 -1.342 3.331 1.00 63.22 H new ATOM 0 HB3 CYS A 17 -0.780 -2.843 2.976 1.00 63.22 H new ATOM 253 N GLN A 18 -3.133 -5.065 1.975 1.00 22.22 N ATOM 254 CA GLN A 18 -3.364 -6.398 2.520 1.00 60.15 C ATOM 255 C GLN A 18 -2.140 -6.894 3.281 1.00 11.20 C ATOM 256 O GLN A 18 -2.217 -7.270 4.451 1.00 0.45 O ATOM 257 CB GLN A 18 -3.714 -7.377 1.399 1.00 64.54 C ATOM 258 CG GLN A 18 -3.470 -8.832 1.763 1.00 33.14 C ATOM 259 CD GLN A 18 -2.135 -9.343 1.260 1.00 24.15 C ATOM 260 OE1 GLN A 18 -1.217 -9.592 2.042 1.00 25.14 O ATOM 261 NE2 GLN A 18 -2.019 -9.503 -0.054 1.00 71.02 N ATOM 0 H GLN A 18 -3.128 -5.021 0.956 1.00 22.22 H new ATOM 0 HA GLN A 18 -4.202 -6.339 3.215 1.00 60.15 H new ATOM 0 HB2 GLN A 18 -4.763 -7.249 1.131 1.00 64.54 H new ATOM 0 HB3 GLN A 18 -3.127 -7.129 0.515 1.00 64.54 H new ATOM 0 HG2 GLN A 18 -3.513 -8.944 2.846 1.00 33.14 H new ATOM 0 HG3 GLN A 18 -4.269 -9.446 1.348 1.00 33.14 H new ATOM 0 HE21 GLN A 18 -2.805 -9.284 -0.666 1.00 71.02 H new ATOM 0 HE22 GLN A 18 -1.144 -9.844 -0.451 1.00 71.02 H new ATOM 268 N PRO A 19 -0.982 -6.897 2.604 1.00 61.10 N ATOM 269 CA PRO A 19 0.281 -7.346 3.196 1.00 74.02 C ATOM 270 C PRO A 19 0.795 -6.383 4.263 1.00 20.43 C ATOM 271 O PRO A 19 0.286 -5.274 4.429 1.00 32.50 O ATOM 272 CB PRO A 19 1.239 -7.384 2.003 1.00 42.34 C ATOM 273 CG PRO A 19 0.674 -6.404 1.033 1.00 41.44 C ATOM 274 CD PRO A 19 -0.818 -6.463 1.206 1.00 20.42 C ATOM 0 HA PRO A 19 0.175 -8.304 3.705 1.00 74.02 H new ATOM 0 HB2 PRO A 19 2.251 -7.109 2.299 1.00 42.34 H new ATOM 0 HB3 PRO A 19 1.293 -8.383 1.570 1.00 42.34 H new ATOM 0 HG2 PRO A 19 1.050 -5.400 1.229 1.00 41.44 H new ATOM 0 HG3 PRO A 19 0.959 -6.657 0.012 1.00 41.44 H new ATOM 0 HD2 PRO A 19 -1.282 -5.493 1.029 1.00 20.42 H new ATOM 0 HD3 PRO A 19 -1.276 -7.166 0.510 1.00 20.42 H new ATOM 279 N PRO A 20 1.827 -6.815 5.002 1.00 64.00 N ATOM 280 CA PRO A 20 2.433 -6.006 6.064 1.00 63.35 C ATOM 281 C PRO A 20 3.200 -4.808 5.514 1.00 35.14 C ATOM 282 O PRO A 20 4.431 -4.807 5.487 1.00 62.01 O ATOM 283 CB PRO A 20 3.388 -6.983 6.753 1.00 4.00 C ATOM 284 CG PRO A 20 3.717 -7.992 5.707 1.00 73.25 C ATOM 285 CD PRO A 20 2.483 -8.125 4.858 1.00 14.13 C ATOM 0 HA PRO A 20 1.683 -5.581 6.731 1.00 63.35 H new ATOM 0 HB2 PRO A 20 4.284 -6.476 7.109 1.00 4.00 H new ATOM 0 HB3 PRO A 20 2.920 -7.449 7.620 1.00 4.00 H new ATOM 0 HG2 PRO A 20 4.570 -7.670 5.109 1.00 73.25 H new ATOM 0 HG3 PRO A 20 3.986 -8.948 6.157 1.00 73.25 H new ATOM 0 HD2 PRO A 20 2.732 -8.338 3.818 1.00 14.13 H new ATOM 0 HD3 PRO A 20 1.842 -8.936 5.205 1.00 14.13 H new ATOM 290 N LEU A 21 2.466 -3.791 5.078 1.00 52.55 N ATOM 291 CA LEU A 21 3.078 -2.585 4.530 1.00 24.21 C ATOM 292 C LEU A 21 2.888 -1.401 5.472 1.00 61.32 C ATOM 293 O LEU A 21 2.273 -1.528 6.531 1.00 14.31 O ATOM 294 CB LEU A 21 2.478 -2.263 3.160 1.00 33.43 C ATOM 295 CG LEU A 21 3.111 -2.979 1.966 1.00 4.05 C ATOM 296 CD1 LEU A 21 4.465 -2.370 1.636 1.00 34.14 C ATOM 297 CD2 LEU A 21 3.248 -4.469 2.247 1.00 44.44 C ATOM 0 H LEU A 21 1.446 -3.777 5.093 1.00 52.55 H new ATOM 0 HA LEU A 21 4.147 -2.768 4.418 1.00 24.21 H new ATOM 0 HB2 LEU A 21 1.416 -2.508 3.184 1.00 33.43 H new ATOM 0 HB3 LEU A 21 2.554 -1.188 2.996 1.00 33.43 H new ATOM 0 HG LEU A 21 2.458 -2.852 1.103 1.00 4.05 H new ATOM 0 HD11 LEU A 21 4.901 -2.892 0.784 1.00 34.14 H new ATOM 0 HD12 LEU A 21 4.339 -1.316 1.390 1.00 34.14 H new ATOM 0 HD13 LEU A 21 5.127 -2.466 2.497 1.00 34.14 H new ATOM 0 HD21 LEU A 21 3.700 -4.962 1.386 1.00 44.44 H new ATOM 0 HD22 LEU A 21 3.879 -4.617 3.123 1.00 44.44 H new ATOM 0 HD23 LEU A 21 2.263 -4.896 2.433 1.00 44.44 H new ATOM 308 N LYS A 22 3.416 -0.247 5.077 1.00 51.00 N ATOM 309 CA LYS A 22 3.302 0.962 5.883 1.00 71.22 C ATOM 310 C LYS A 22 3.104 2.189 4.999 1.00 1.31 C ATOM 311 O LYS A 22 4.008 2.592 4.266 1.00 14.33 O ATOM 312 CB LYS A 22 4.550 1.141 6.750 1.00 43.22 C ATOM 313 CG LYS A 22 4.313 1.983 7.993 1.00 25.51 C ATOM 314 CD LYS A 22 4.983 1.377 9.213 1.00 52.52 C ATOM 315 CE LYS A 22 4.034 0.464 9.975 1.00 64.05 C ATOM 316 NZ LYS A 22 4.347 0.429 11.430 1.00 53.21 N ATOM 0 H LYS A 22 3.927 -0.124 4.203 1.00 51.00 H new ATOM 0 HA LYS A 22 2.430 0.857 6.529 1.00 71.22 H new ATOM 0 HB2 LYS A 22 4.917 0.160 7.051 1.00 43.22 H new ATOM 0 HB3 LYS A 22 5.334 1.605 6.152 1.00 43.22 H new ATOM 0 HG2 LYS A 22 4.696 2.990 7.829 1.00 25.51 H new ATOM 0 HG3 LYS A 22 3.242 2.074 8.173 1.00 25.51 H new ATOM 0 HD2 LYS A 22 5.862 0.812 8.903 1.00 52.52 H new ATOM 0 HD3 LYS A 22 5.331 2.173 9.871 1.00 52.52 H new ATOM 0 HE2 LYS A 22 3.009 0.805 9.832 1.00 64.05 H new ATOM 0 HE3 LYS A 22 4.094 -0.545 9.566 1.00 64.05 H new ATOM 0 HZ1 LYS A 22 3.678 -0.204 11.914 1.00 53.21 H new ATOM 0 HZ2 LYS A 22 5.317 0.079 11.568 1.00 53.21 H new ATOM 0 HZ3 LYS A 22 4.265 1.387 11.826 1.00 53.21 H new ATOM 326 N CYS A 23 1.917 2.781 5.072 1.00 72.41 N ATOM 327 CA CYS A 23 1.600 3.963 4.280 1.00 32.43 C ATOM 328 C CYS A 23 2.276 5.202 4.857 1.00 52.41 C ATOM 329 O CYS A 23 3.050 5.113 5.809 1.00 31.33 O ATOM 330 CB CYS A 23 0.086 4.174 4.224 1.00 64.53 C ATOM 331 SG CYS A 23 -0.839 2.755 3.551 1.00 12.10 S ATOM 0 H CYS A 23 1.157 2.461 5.673 1.00 72.41 H new ATOM 0 HA CYS A 23 1.976 3.804 3.269 1.00 32.43 H new ATOM 0 HB2 CYS A 23 -0.278 4.387 5.229 1.00 64.53 H new ATOM 0 HB3 CYS A 23 -0.125 5.053 3.615 1.00 64.53 H new ATOM 335 N ASN A 24 1.979 6.359 4.273 1.00 20.51 N ATOM 336 CA ASN A 24 2.558 7.617 4.729 1.00 1.32 C ATOM 337 C ASN A 24 1.484 8.691 4.870 1.00 61.24 C ATOM 338 O ASN A 24 1.079 9.039 5.979 1.00 32.25 O ATOM 339 CB ASN A 24 3.640 8.087 3.755 1.00 22.24 C ATOM 340 CG ASN A 24 4.898 7.245 3.838 1.00 14.13 C ATOM 341 OD1 ASN A 24 5.299 6.814 4.920 1.00 32.23 O ATOM 342 ND2 ASN A 24 5.529 7.007 2.694 1.00 2.11 N ATOM 0 H ASN A 24 1.341 6.451 3.483 1.00 20.51 H new ATOM 0 HA ASN A 24 3.008 7.448 5.707 1.00 1.32 H new ATOM 0 HB2 ASN A 24 3.249 8.052 2.738 1.00 22.24 H new ATOM 0 HB3 ASN A 24 3.888 9.127 3.966 1.00 22.24 H new ATOM 0 HD21 ASN A 24 6.382 6.447 2.689 1.00 2.11 H new ATOM 0 HD22 ASN A 24 5.161 7.384 1.821 1.00 2.11 H new ATOM 348 N LYS A 25 1.024 9.213 3.737 1.00 2.35 N ATOM 349 CA LYS A 25 -0.004 10.246 3.732 1.00 31.23 C ATOM 350 C LYS A 25 -0.650 10.364 2.355 1.00 20.43 C ATOM 351 O LYS A 25 -1.863 10.534 2.242 1.00 64.35 O ATOM 352 CB LYS A 25 0.595 11.594 4.143 1.00 32.55 C ATOM 353 CG LYS A 25 -0.432 12.706 4.257 1.00 73.43 C ATOM 354 CD LYS A 25 -0.014 13.935 3.467 1.00 1.13 C ATOM 355 CE LYS A 25 -0.419 13.822 2.005 1.00 53.22 C ATOM 356 NZ LYS A 25 -0.780 15.145 1.426 1.00 75.34 N ATOM 0 H LYS A 25 1.348 8.937 2.810 1.00 2.35 H new ATOM 0 HA LYS A 25 -0.772 9.962 4.452 1.00 31.23 H new ATOM 0 HB2 LYS A 25 1.102 11.480 5.101 1.00 32.55 H new ATOM 0 HB3 LYS A 25 1.352 11.883 3.414 1.00 32.55 H new ATOM 0 HG2 LYS A 25 -1.396 12.350 3.895 1.00 73.43 H new ATOM 0 HG3 LYS A 25 -0.565 12.974 5.305 1.00 73.43 H new ATOM 0 HD2 LYS A 25 -0.471 14.823 3.905 1.00 1.13 H new ATOM 0 HD3 LYS A 25 1.066 14.064 3.538 1.00 1.13 H new ATOM 0 HE2 LYS A 25 0.401 13.387 1.434 1.00 53.22 H new ATOM 0 HE3 LYS A 25 -1.266 13.142 1.914 1.00 53.22 H new ATOM 0 HZ1 LYS A 25 -1.050 15.026 0.429 1.00 75.34 H new ATOM 0 HZ2 LYS A 25 -1.579 15.549 1.955 1.00 75.34 H new ATOM 0 HZ3 LYS A 25 0.037 15.786 1.489 1.00 75.34 H new ATOM 366 N ALA A 26 0.168 10.270 1.313 1.00 24.32 N ATOM 367 CA ALA A 26 -0.324 10.361 -0.056 1.00 44.14 C ATOM 368 C ALA A 26 -0.609 8.979 -0.631 1.00 20.25 C ATOM 369 O ALA A 26 -0.669 8.804 -1.849 1.00 75.04 O ATOM 370 CB ALA A 26 0.678 11.103 -0.930 1.00 53.25 C ATOM 0 H ALA A 26 1.175 10.131 1.390 1.00 24.32 H new ATOM 0 HA ALA A 26 -1.260 10.919 -0.042 1.00 44.14 H new ATOM 0 HB1 ALA A 26 0.297 11.163 -1.949 1.00 53.25 H new ATOM 0 HB2 ALA A 26 0.827 12.109 -0.538 1.00 53.25 H new ATOM 0 HB3 ALA A 26 1.628 10.568 -0.929 1.00 53.25 H new ATOM 376 N GLN A 27 -0.782 7.999 0.250 1.00 41.42 N ATOM 377 CA GLN A 27 -1.059 6.632 -0.172 1.00 14.53 C ATOM 378 C GLN A 27 0.086 6.079 -1.013 1.00 53.42 C ATOM 379 O GLN A 27 0.114 6.254 -2.232 1.00 74.31 O ATOM 380 CB GLN A 27 -2.364 6.575 -0.966 1.00 71.30 C ATOM 381 CG GLN A 27 -3.540 7.222 -0.252 1.00 43.14 C ATOM 382 CD GLN A 27 -3.588 6.878 1.223 1.00 73.31 C ATOM 383 OE1 GLN A 27 -3.607 5.705 1.598 1.00 14.55 O ATOM 384 NE2 GLN A 27 -3.609 7.900 2.071 1.00 45.10 N ATOM 0 H GLN A 27 -0.735 8.127 1.261 1.00 41.42 H new ATOM 0 HA GLN A 27 -1.159 6.016 0.722 1.00 14.53 H new ATOM 0 HB2 GLN A 27 -2.217 7.069 -1.927 1.00 71.30 H new ATOM 0 HB3 GLN A 27 -2.606 5.533 -1.177 1.00 71.30 H new ATOM 0 HG2 GLN A 27 -3.479 8.304 -0.367 1.00 43.14 H new ATOM 0 HG3 GLN A 27 -4.468 6.903 -0.726 1.00 43.14 H new ATOM 0 HE21 GLN A 27 -3.592 8.857 1.717 1.00 45.10 H new ATOM 0 HE22 GLN A 27 -3.642 7.728 3.076 1.00 45.10 H new ATOM 391 N ILE A 28 1.031 5.415 -0.355 1.00 33.52 N ATOM 392 CA ILE A 28 2.177 4.836 -1.043 1.00 1.11 C ATOM 393 C ILE A 28 2.475 3.431 -0.532 1.00 14.11 C ATOM 394 O ILE A 28 2.729 2.515 -1.313 1.00 31.05 O ATOM 395 CB ILE A 28 3.435 5.709 -0.873 1.00 24.02 C ATOM 396 CG1 ILE A 28 3.117 7.169 -1.205 1.00 31.11 C ATOM 397 CG2 ILE A 28 4.562 5.193 -1.756 1.00 63.14 C ATOM 398 CD1 ILE A 28 2.743 7.392 -2.654 1.00 72.34 C ATOM 0 H ILE A 28 1.025 5.265 0.654 1.00 33.52 H new ATOM 0 HA ILE A 28 1.917 4.787 -2.101 1.00 1.11 H new ATOM 0 HB ILE A 28 3.760 5.654 0.166 1.00 24.02 H new ATOM 0 HG12 ILE A 28 2.298 7.507 -0.571 1.00 31.11 H new ATOM 0 HG13 ILE A 28 3.983 7.785 -0.963 1.00 31.11 H new ATOM 0 HG21 ILE A 28 5.444 5.820 -1.624 1.00 63.14 H new ATOM 0 HG22 ILE A 28 4.802 4.167 -1.477 1.00 63.14 H new ATOM 0 HG23 ILE A 28 4.249 5.222 -2.800 1.00 63.14 H new ATOM 0 HD11 ILE A 28 2.531 8.449 -2.817 1.00 72.34 H new ATOM 0 HD12 ILE A 28 3.570 7.085 -3.295 1.00 72.34 H new ATOM 0 HD13 ILE A 28 1.858 6.803 -2.896 1.00 72.34 H new ATOM 409 N CYS A 29 2.440 3.268 0.787 1.00 10.32 N ATOM 410 CA CYS A 29 2.705 1.975 1.406 1.00 21.41 C ATOM 411 C CYS A 29 4.157 1.555 1.190 1.00 75.33 C ATOM 412 O CYS A 29 4.646 1.530 0.061 1.00 62.54 O ATOM 413 CB CYS A 29 1.765 0.910 0.834 1.00 42.25 C ATOM 414 SG CYS A 29 0.488 0.342 2.002 1.00 35.12 S ATOM 0 H CYS A 29 2.230 4.016 1.448 1.00 10.32 H new ATOM 0 HA CYS A 29 2.528 2.070 2.477 1.00 21.41 H new ATOM 0 HB2 CYS A 29 1.277 1.311 -0.055 1.00 42.25 H new ATOM 0 HB3 CYS A 29 2.357 0.052 0.514 1.00 42.25 H new ATOM 418 N VAL A 30 4.839 1.226 2.282 1.00 40.24 N ATOM 419 CA VAL A 30 6.233 0.806 2.213 1.00 0.51 C ATOM 420 C VAL A 30 6.660 0.104 3.497 1.00 55.13 C ATOM 421 O VAL A 30 5.865 -0.052 4.425 1.00 15.20 O ATOM 422 CB VAL A 30 7.169 2.004 1.962 1.00 43.22 C ATOM 423 CG1 VAL A 30 7.568 2.071 0.496 1.00 4.22 C ATOM 424 CG2 VAL A 30 6.504 3.300 2.401 1.00 11.05 C ATOM 0 H VAL A 30 4.449 1.242 3.224 1.00 40.24 H new ATOM 0 HA VAL A 30 6.312 0.110 1.378 1.00 0.51 H new ATOM 0 HB VAL A 30 8.073 1.867 2.555 1.00 43.22 H new ATOM 0 HG11 VAL A 30 8.229 2.923 0.337 1.00 4.22 H new ATOM 0 HG12 VAL A 30 8.086 1.153 0.218 1.00 4.22 H new ATOM 0 HG13 VAL A 30 6.675 2.185 -0.119 1.00 4.22 H new ATOM 0 HG21 VAL A 30 7.179 4.136 2.217 1.00 11.05 H new ATOM 0 HG22 VAL A 30 5.583 3.446 1.836 1.00 11.05 H new ATOM 0 HG23 VAL A 30 6.273 3.248 3.465 1.00 11.05 H new ATOM 434 N ASP A 31 7.919 -0.318 3.545 1.00 42.52 N ATOM 435 CA ASP A 31 8.452 -1.002 4.717 1.00 13.22 C ATOM 436 C ASP A 31 9.937 -1.304 4.542 1.00 24.14 C ATOM 437 O ASP A 31 10.462 -1.333 3.428 1.00 11.33 O ATOM 438 CB ASP A 31 7.683 -2.299 4.970 1.00 74.20 C ATOM 439 CG ASP A 31 7.251 -2.977 3.685 1.00 23.32 C ATOM 440 OD1 ASP A 31 8.015 -2.919 2.699 1.00 34.10 O ATOM 441 OD2 ASP A 31 6.150 -3.565 3.664 1.00 32.31 O ATOM 0 H ASP A 31 8.589 -0.198 2.786 1.00 42.52 H new ATOM 0 HA ASP A 31 8.332 -0.343 5.577 1.00 13.22 H new ATOM 0 HB2 ASP A 31 8.308 -2.982 5.545 1.00 74.20 H new ATOM 0 HB3 ASP A 31 6.804 -2.084 5.577 1.00 74.20 H new ATOM 445 N PRO A 32 10.632 -1.533 5.665 1.00 3.12 N ATOM 446 CA PRO A 32 12.066 -1.836 5.661 1.00 3.12 C ATOM 447 C PRO A 32 12.367 -3.213 5.079 1.00 62.03 C ATOM 448 O PRO A 32 13.482 -3.478 4.629 1.00 33.30 O ATOM 449 CB PRO A 32 12.443 -1.789 7.144 1.00 61.32 C ATOM 450 CG PRO A 32 11.176 -2.093 7.866 1.00 33.24 C ATOM 451 CD PRO A 32 10.071 -1.514 7.027 1.00 20.22 C ATOM 0 HA PRO A 32 12.628 -1.137 5.041 1.00 3.12 H new ATOM 0 HB2 PRO A 32 13.218 -2.519 7.379 1.00 61.32 H new ATOM 0 HB3 PRO A 32 12.833 -0.810 7.423 1.00 61.32 H new ATOM 0 HG2 PRO A 32 11.047 -3.168 7.992 1.00 33.24 H new ATOM 0 HG3 PRO A 32 11.180 -1.653 8.863 1.00 33.24 H new ATOM 0 HD2 PRO A 32 9.160 -2.109 7.095 1.00 20.22 H new ATOM 0 HD3 PRO A 32 9.815 -0.503 7.342 1.00 20.22 H new ATOM 456 N LYS A 33 11.365 -4.086 5.088 1.00 44.41 N ATOM 457 CA LYS A 33 11.520 -5.435 4.559 1.00 41.21 C ATOM 458 C LYS A 33 11.989 -5.400 3.108 1.00 0.31 C ATOM 459 O LYS A 33 12.688 -6.304 2.649 1.00 44.15 O ATOM 460 CB LYS A 33 10.199 -6.200 4.660 1.00 41.13 C ATOM 461 CG LYS A 33 10.358 -7.627 5.156 1.00 21.43 C ATOM 462 CD LYS A 33 9.160 -8.069 5.978 1.00 31.52 C ATOM 463 CE LYS A 33 9.180 -7.452 7.368 1.00 33.54 C ATOM 464 NZ LYS A 33 9.646 -8.421 8.399 1.00 2.54 N ATOM 0 H LYS A 33 10.436 -3.882 5.457 1.00 44.41 H new ATOM 0 HA LYS A 33 12.276 -5.947 5.155 1.00 41.21 H new ATOM 0 HB2 LYS A 33 9.529 -5.664 5.332 1.00 41.13 H new ATOM 0 HB3 LYS A 33 9.722 -6.216 3.680 1.00 41.13 H new ATOM 0 HG2 LYS A 33 10.484 -8.297 4.305 1.00 21.43 H new ATOM 0 HG3 LYS A 33 11.263 -7.705 5.759 1.00 21.43 H new ATOM 0 HD2 LYS A 33 8.241 -7.785 5.466 1.00 31.52 H new ATOM 0 HD3 LYS A 33 9.155 -9.156 6.061 1.00 31.52 H new ATOM 0 HE2 LYS A 33 9.833 -6.579 7.368 1.00 33.54 H new ATOM 0 HE3 LYS A 33 8.180 -7.102 7.624 1.00 33.54 H new ATOM 0 HZ1 LYS A 33 9.645 -7.962 9.332 1.00 2.54 H new ATOM 0 HZ2 LYS A 33 9.008 -9.242 8.417 1.00 2.54 H new ATOM 0 HZ3 LYS A 33 10.610 -8.736 8.169 1.00 2.54 H new ATOM 474 N LYS A 34 11.602 -4.351 2.391 1.00 41.14 N ATOM 475 CA LYS A 34 11.984 -4.195 0.992 1.00 34.34 C ATOM 476 C LYS A 34 12.686 -2.860 0.765 1.00 31.44 C ATOM 477 O LYS A 34 12.132 -1.800 1.053 1.00 62.41 O ATOM 478 CB LYS A 34 10.752 -4.297 0.091 1.00 11.11 C ATOM 479 CG LYS A 34 11.087 -4.462 -1.381 1.00 41.21 C ATOM 480 CD LYS A 34 11.220 -5.927 -1.762 1.00 34.11 C ATOM 481 CE LYS A 34 12.677 -6.365 -1.796 1.00 63.24 C ATOM 482 NZ LYS A 34 12.898 -7.616 -1.020 1.00 52.15 N ATOM 0 H LYS A 34 11.023 -3.595 2.756 1.00 41.14 H new ATOM 0 HA LYS A 34 12.678 -4.997 0.739 1.00 34.34 H new ATOM 0 HB2 LYS A 34 10.145 -5.143 0.414 1.00 11.11 H new ATOM 0 HB3 LYS A 34 10.144 -3.401 0.218 1.00 11.11 H new ATOM 0 HG2 LYS A 34 10.309 -3.997 -1.986 1.00 41.21 H new ATOM 0 HG3 LYS A 34 12.018 -3.941 -1.604 1.00 41.21 H new ATOM 0 HD2 LYS A 34 10.671 -6.541 -1.048 1.00 34.11 H new ATOM 0 HD3 LYS A 34 10.766 -6.092 -2.739 1.00 34.11 H new ATOM 0 HE2 LYS A 34 12.986 -6.520 -2.830 1.00 63.24 H new ATOM 0 HE3 LYS A 34 13.305 -5.571 -1.391 1.00 63.24 H new ATOM 0 HZ1 LYS A 34 13.902 -7.881 -1.068 1.00 52.15 H new ATOM 0 HZ2 LYS A 34 12.627 -7.461 -0.028 1.00 52.15 H new ATOM 0 HZ3 LYS A 34 12.319 -8.381 -1.422 1.00 52.15 H new ATOM 492 N GLY A 35 13.908 -2.919 0.245 1.00 33.12 N ATOM 493 CA GLY A 35 14.664 -1.708 -0.013 1.00 63.13 C ATOM 494 C GLY A 35 14.153 -0.953 -1.224 1.00 4.23 C ATOM 495 O GLY A 35 14.679 -1.107 -2.327 1.00 20.34 O ATOM 0 H GLY A 35 14.388 -3.784 -0.002 1.00 33.12 H new ATOM 0 HA2 GLY A 35 14.616 -1.060 0.862 1.00 63.13 H new ATOM 0 HA3 GLY A 35 15.713 -1.963 -0.164 1.00 63.13 H new ATOM 499 N TRP A 36 13.125 -0.137 -1.022 1.00 53.31 N ATOM 500 CA TRP A 36 12.543 0.643 -2.107 1.00 20.11 C ATOM 501 C TRP A 36 12.007 -0.269 -3.206 1.00 72.03 C ATOM 502 O TRP A 36 10.800 -0.333 -3.439 1.00 20.13 O ATOM 503 CB TRP A 36 13.581 1.605 -2.687 1.00 0.11 C ATOM 504 CG TRP A 36 12.979 2.839 -3.286 1.00 11.31 C ATOM 505 CD1 TRP A 36 12.613 3.024 -4.589 1.00 73.21 C ATOM 506 CD2 TRP A 36 12.675 4.062 -2.605 1.00 35.45 C ATOM 507 NE1 TRP A 36 12.099 4.287 -4.759 1.00 14.14 N ATOM 508 CE2 TRP A 36 12.125 4.943 -3.556 1.00 2.42 C ATOM 509 CE3 TRP A 36 12.811 4.496 -1.284 1.00 53.22 C ATOM 510 CZ2 TRP A 36 11.716 6.232 -3.227 1.00 42.04 C ATOM 511 CZ3 TRP A 36 12.403 5.776 -0.958 1.00 65.11 C ATOM 512 CH2 TRP A 36 11.860 6.632 -1.927 1.00 15.44 C ATOM 0 H TRP A 36 12.677 0.002 -0.116 1.00 53.31 H new ATOM 0 HA TRP A 36 11.712 1.220 -1.701 1.00 20.11 H new ATOM 0 HB2 TRP A 36 14.277 1.895 -1.900 1.00 0.11 H new ATOM 0 HB3 TRP A 36 14.161 1.085 -3.450 1.00 0.11 H new ATOM 0 HD1 TRP A 36 12.713 2.286 -5.371 1.00 73.21 H new ATOM 0 HE1 TRP A 36 11.754 4.673 -5.638 1.00 14.14 H new ATOM 0 HE3 TRP A 36 13.227 3.843 -0.531 1.00 53.22 H new ATOM 0 HZ2 TRP A 36 11.299 6.893 -3.972 1.00 42.04 H new ATOM 0 HZ3 TRP A 36 12.504 6.122 0.060 1.00 65.11 H new ATOM 0 HH2 TRP A 36 11.550 7.626 -1.641 1.00 15.44 H new