USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 338 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 8 CYS SG : rot 73:sc= -5.09! USER MOD Set 1.2: A 25 CYS SG : rot -164:sc= -5.7! USER MOD Set 1.3: A 31 CYS SG : rot 72:sc= -10.5! USER MOD Set 1.4: A 36 CYS SG : rot 153:sc= -2.92! USER MOD Set 2.1: A 4 CYS SG : rot -163:sc= -3.56! USER MOD Set 2.2: A 17 CYS SG : rot -99:sc= -9.3! USER MOD Single : A 1 ILE N :NH3+ -161:sc= -0.138 (180deg=-0.614) USER MOD Single : A 7 SER OG : rot -140:sc= -0.467 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -141:sc= 0.382 (180deg=-1.07) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= -0.0333 (180deg=-0.229) USER MOD Single : A 24 LYS NZ :NH3+ 170:sc= -0.0245 (180deg=-0.148) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -171:sc=-0.00525 (180deg=-0.0907) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.268 -1.471 -1.899 1.00 12.31 N ATOM 2 CA ILE A 1 1.278 -2.365 -2.436 1.00 51.21 C ATOM 3 C ILE A 1 2.506 -1.540 -2.732 1.00 14.05 C ATOM 4 O ILE A 1 2.430 -0.551 -3.475 1.00 22.12 O ATOM 5 CB ILE A 1 0.800 -3.039 -3.757 1.00 33.33 C ATOM 6 CG1 ILE A 1 -0.568 -3.702 -3.561 1.00 31.12 C ATOM 7 CG2 ILE A 1 1.822 -4.071 -4.230 1.00 64.05 C ATOM 8 CD1 ILE A 1 -1.159 -4.291 -4.824 1.00 44.31 C ATOM 0 H1 ILE A 1 -0.452 -2.025 -1.393 1.00 12.31 H new ATOM 0 H2 ILE A 1 0.713 -0.799 -1.241 1.00 12.31 H new ATOM 0 H3 ILE A 1 -0.181 -0.947 -2.677 1.00 12.31 H new ATOM 0 HA ILE A 1 1.481 -3.152 -1.710 1.00 51.21 H new ATOM 0 HB ILE A 1 0.705 -2.266 -4.519 1.00 33.33 H new ATOM 0 HG12 ILE A 1 -0.473 -4.491 -2.815 1.00 31.12 H new ATOM 0 HG13 ILE A 1 -1.262 -2.965 -3.158 1.00 31.12 H new ATOM 0 HG21 ILE A 1 1.473 -4.532 -5.154 1.00 64.05 H new ATOM 0 HG22 ILE A 1 2.779 -3.580 -4.409 1.00 64.05 H new ATOM 0 HG23 ILE A 1 1.945 -4.838 -3.465 1.00 64.05 H new ATOM 0 HD11 ILE A 1 -2.126 -4.740 -4.598 1.00 44.31 H new ATOM 0 HD12 ILE A 1 -1.289 -3.504 -5.566 1.00 44.31 H new ATOM 0 HD13 ILE A 1 -0.488 -5.054 -5.218 1.00 44.31 H new ATOM 22 N PHE A 2 3.613 -1.902 -2.146 1.00 24.45 N ATOM 23 CA PHE A 2 4.830 -1.197 -2.383 1.00 41.13 C ATOM 24 C PHE A 2 5.515 -1.715 -3.639 1.00 12.40 C ATOM 25 O PHE A 2 6.112 -2.785 -3.654 1.00 71.22 O ATOM 26 CB PHE A 2 5.744 -1.124 -1.121 1.00 53.32 C ATOM 27 CG PHE A 2 5.826 -2.374 -0.257 1.00 4.13 C ATOM 28 CD1 PHE A 2 4.904 -2.584 0.764 1.00 20.20 C ATOM 29 CD2 PHE A 2 6.829 -3.309 -0.438 1.00 1.10 C ATOM 30 CE1 PHE A 2 4.983 -3.701 1.576 1.00 4.30 C ATOM 31 CE2 PHE A 2 6.909 -4.436 0.376 1.00 32.03 C ATOM 32 CZ PHE A 2 5.986 -4.627 1.380 1.00 45.33 C ATOM 0 H PHE A 2 3.692 -2.686 -1.498 1.00 24.45 H new ATOM 0 HA PHE A 2 4.588 -0.153 -2.581 1.00 41.13 H new ATOM 0 HB2 PHE A 2 6.753 -0.870 -1.447 1.00 53.32 H new ATOM 0 HB3 PHE A 2 5.395 -0.302 -0.496 1.00 53.32 H new ATOM 0 HD1 PHE A 2 4.115 -1.864 0.925 1.00 20.20 H new ATOM 0 HD2 PHE A 2 7.559 -3.163 -1.220 1.00 1.10 H new ATOM 0 HE1 PHE A 2 4.259 -3.848 2.364 1.00 4.30 H new ATOM 0 HE2 PHE A 2 7.695 -5.160 0.220 1.00 32.03 H new ATOM 0 HZ PHE A 2 6.047 -5.500 2.013 1.00 45.33 H new ATOM 42 N GLU A 3 5.388 -0.938 -4.705 1.00 32.14 N ATOM 43 CA GLU A 3 5.888 -1.271 -6.060 1.00 42.53 C ATOM 44 C GLU A 3 7.412 -1.089 -6.176 1.00 5.00 C ATOM 45 O GLU A 3 7.930 -0.648 -7.213 1.00 12.03 O ATOM 46 CB GLU A 3 5.204 -0.363 -7.079 1.00 63.51 C ATOM 47 CG GLU A 3 5.346 1.110 -6.754 1.00 52.31 C ATOM 48 CD GLU A 3 5.027 1.999 -7.905 1.00 21.40 C ATOM 49 OE1 GLU A 3 3.843 2.299 -8.136 1.00 51.41 O ATOM 50 OE2 GLU A 3 5.964 2.439 -8.598 1.00 15.34 O ATOM 0 H GLU A 3 4.924 -0.031 -4.666 1.00 32.14 H new ATOM 0 HA GLU A 3 5.659 -2.319 -6.252 1.00 42.53 H new ATOM 0 HB2 GLU A 3 5.625 -0.553 -8.066 1.00 63.51 H new ATOM 0 HB3 GLU A 3 4.145 -0.617 -7.130 1.00 63.51 H new ATOM 0 HG2 GLU A 3 4.689 1.356 -5.920 1.00 52.31 H new ATOM 0 HG3 GLU A 3 6.366 1.306 -6.424 1.00 52.31 H new ATOM 57 N CYS A 4 8.106 -1.474 -5.156 1.00 43.11 N ATOM 58 CA CYS A 4 9.530 -1.309 -5.065 1.00 52.31 C ATOM 59 C CYS A 4 10.304 -2.105 -6.128 1.00 63.33 C ATOM 60 O CYS A 4 9.748 -2.972 -6.826 1.00 31.34 O ATOM 61 CB CYS A 4 9.987 -1.779 -3.727 1.00 24.41 C ATOM 62 SG CYS A 4 9.184 -1.035 -2.305 1.00 52.30 S ATOM 0 H CYS A 4 7.693 -1.924 -4.339 1.00 43.11 H new ATOM 0 HA CYS A 4 9.732 -0.250 -5.225 1.00 52.31 H new ATOM 0 HB2 CYS A 4 9.842 -2.858 -3.676 1.00 24.41 H new ATOM 0 HB3 CYS A 4 11.059 -1.597 -3.648 1.00 24.41 H new ATOM 0 HG CYS A 4 9.903 -1.244 -1.242 1.00 52.30 H new ATOM 68 N VAL A 5 11.591 -1.856 -6.192 1.00 0.55 N ATOM 69 CA VAL A 5 12.479 -2.560 -7.093 1.00 1.34 C ATOM 70 C VAL A 5 13.316 -3.475 -6.260 1.00 20.30 C ATOM 71 O VAL A 5 14.160 -3.015 -5.514 1.00 34.25 O ATOM 72 CB VAL A 5 13.419 -1.611 -7.872 1.00 31.31 C ATOM 73 CG1 VAL A 5 14.295 -2.394 -8.842 1.00 11.31 C ATOM 74 CG2 VAL A 5 12.627 -0.592 -8.619 1.00 11.32 C ATOM 0 H VAL A 5 12.057 -1.154 -5.617 1.00 0.55 H new ATOM 0 HA VAL A 5 11.875 -3.091 -7.829 1.00 1.34 H new ATOM 0 HB VAL A 5 14.061 -1.105 -7.151 1.00 31.31 H new ATOM 0 HG11 VAL A 5 14.948 -1.706 -9.379 1.00 11.31 H new ATOM 0 HG12 VAL A 5 14.901 -3.111 -8.288 1.00 11.31 H new ATOM 0 HG13 VAL A 5 13.664 -2.926 -9.554 1.00 11.31 H new ATOM 0 HG21 VAL A 5 13.303 0.068 -9.162 1.00 11.32 H new ATOM 0 HG22 VAL A 5 11.964 -1.092 -9.325 1.00 11.32 H new ATOM 0 HG23 VAL A 5 12.034 -0.006 -7.917 1.00 11.32 H new ATOM 84 N PHE A 6 13.126 -4.759 -6.381 1.00 74.10 N ATOM 85 CA PHE A 6 13.812 -5.634 -5.480 1.00 25.42 C ATOM 86 C PHE A 6 14.942 -6.301 -6.165 1.00 40.51 C ATOM 87 O PHE A 6 14.913 -7.491 -6.451 1.00 22.25 O ATOM 88 CB PHE A 6 12.896 -6.649 -4.827 1.00 44.43 C ATOM 89 CG PHE A 6 13.404 -7.215 -3.520 1.00 24.43 C ATOM 90 CD1 PHE A 6 14.234 -8.325 -3.482 1.00 52.14 C ATOM 91 CD2 PHE A 6 13.014 -6.634 -2.323 1.00 23.31 C ATOM 92 CE1 PHE A 6 14.662 -8.841 -2.276 1.00 12.34 C ATOM 93 CE2 PHE A 6 13.436 -7.140 -1.112 1.00 43.51 C ATOM 94 CZ PHE A 6 14.263 -8.248 -1.090 1.00 35.25 C ATOM 0 H PHE A 6 12.523 -5.209 -7.070 1.00 74.10 H new ATOM 0 HA PHE A 6 14.203 -5.013 -4.674 1.00 25.42 H new ATOM 0 HB2 PHE A 6 11.926 -6.183 -4.652 1.00 44.43 H new ATOM 0 HB3 PHE A 6 12.733 -7.471 -5.524 1.00 44.43 H new ATOM 0 HD1 PHE A 6 14.548 -8.790 -4.405 1.00 52.14 H new ATOM 0 HD2 PHE A 6 12.368 -5.769 -2.340 1.00 23.31 H new ATOM 0 HE1 PHE A 6 15.308 -9.707 -2.257 1.00 12.34 H new ATOM 0 HE2 PHE A 6 13.123 -6.675 -0.189 1.00 43.51 H new ATOM 0 HZ PHE A 6 14.598 -8.652 -0.146 1.00 35.25 H new ATOM 104 N SER A 7 15.883 -5.517 -6.538 1.00 1.12 N ATOM 105 CA SER A 7 17.114 -6.065 -7.025 1.00 13.34 C ATOM 106 C SER A 7 18.042 -6.255 -5.823 1.00 0.42 C ATOM 107 O SER A 7 19.158 -6.720 -5.931 1.00 33.24 O ATOM 108 CB SER A 7 17.701 -5.119 -8.028 1.00 32.11 C ATOM 109 OG SER A 7 16.685 -4.670 -8.907 1.00 45.22 O ATOM 0 H SER A 7 15.836 -4.498 -6.520 1.00 1.12 H new ATOM 0 HA SER A 7 16.964 -7.026 -7.517 1.00 13.34 H new ATOM 0 HB2 SER A 7 18.157 -4.270 -7.519 1.00 32.11 H new ATOM 0 HB3 SER A 7 18.491 -5.615 -8.592 1.00 32.11 H new ATOM 0 HG SER A 7 17.038 -4.626 -9.820 1.00 45.22 H new ATOM 115 N CYS A 8 17.527 -5.839 -4.679 1.00 43.43 N ATOM 116 CA CYS A 8 18.167 -5.905 -3.369 1.00 53.11 C ATOM 117 C CYS A 8 19.453 -5.054 -3.301 1.00 30.11 C ATOM 118 O CYS A 8 20.197 -5.057 -2.312 1.00 41.23 O ATOM 119 CB CYS A 8 18.327 -7.362 -2.878 1.00 1.02 C ATOM 120 SG CYS A 8 18.840 -7.530 -1.140 1.00 54.03 S ATOM 0 H CYS A 8 16.598 -5.421 -4.633 1.00 43.43 H new ATOM 0 HA CYS A 8 17.496 -5.439 -2.647 1.00 53.11 H new ATOM 0 HB2 CYS A 8 17.379 -7.883 -3.014 1.00 1.02 H new ATOM 0 HB3 CYS A 8 19.060 -7.865 -3.509 1.00 1.02 H new ATOM 0 HG CYS A 8 17.846 -7.219 -0.362 1.00 54.03 H new ATOM 126 N ASP A 9 19.675 -4.308 -4.357 1.00 12.41 N ATOM 127 CA ASP A 9 20.719 -3.316 -4.424 1.00 73.34 C ATOM 128 C ASP A 9 20.391 -2.225 -3.504 1.00 40.23 C ATOM 129 O ASP A 9 19.249 -1.949 -3.305 1.00 70.24 O ATOM 130 CB ASP A 9 20.750 -2.687 -5.788 1.00 31.45 C ATOM 131 CG ASP A 9 21.362 -3.558 -6.833 1.00 5.32 C ATOM 132 OD1 ASP A 9 20.646 -4.340 -7.459 1.00 54.33 O ATOM 133 OD2 ASP A 9 22.580 -3.468 -7.038 1.00 21.53 O ATOM 0 H ASP A 9 19.122 -4.376 -5.212 1.00 12.41 H new ATOM 0 HA ASP A 9 21.666 -3.801 -4.186 1.00 73.34 H new ATOM 0 HB2 ASP A 9 19.732 -2.436 -6.086 1.00 31.45 H new ATOM 0 HB3 ASP A 9 21.307 -1.751 -5.735 1.00 31.45 H new ATOM 138 N ILE A 10 21.370 -1.546 -3.016 1.00 70.55 N ATOM 139 CA ILE A 10 21.108 -0.392 -2.161 1.00 41.20 C ATOM 140 C ILE A 10 20.852 0.830 -3.035 1.00 24.15 C ATOM 141 O ILE A 10 20.561 1.920 -2.563 1.00 33.34 O ATOM 142 CB ILE A 10 22.260 -0.128 -1.173 1.00 34.34 C ATOM 143 CG1 ILE A 10 23.598 0.050 -1.921 1.00 60.15 C ATOM 144 CG2 ILE A 10 22.338 -1.269 -0.166 1.00 50.41 C ATOM 145 CD1 ILE A 10 24.776 0.360 -1.024 1.00 71.14 C ATOM 0 H ILE A 10 22.356 -1.749 -3.179 1.00 70.55 H new ATOM 0 HA ILE A 10 20.225 -0.605 -1.559 1.00 41.20 H new ATOM 0 HB ILE A 10 22.063 0.800 -0.636 1.00 34.34 H new ATOM 0 HG12 ILE A 10 23.812 -0.861 -2.480 1.00 60.15 H new ATOM 0 HG13 ILE A 10 23.490 0.854 -2.649 1.00 60.15 H new ATOM 0 HG21 ILE A 10 23.153 -1.082 0.533 1.00 50.41 H new ATOM 0 HG22 ILE A 10 21.398 -1.336 0.382 1.00 50.41 H new ATOM 0 HG23 ILE A 10 22.519 -2.207 -0.692 1.00 50.41 H new ATOM 0 HD11 ILE A 10 25.676 0.470 -1.630 1.00 71.14 H new ATOM 0 HD12 ILE A 10 24.587 1.287 -0.483 1.00 71.14 H new ATOM 0 HD13 ILE A 10 24.915 -0.453 -0.312 1.00 71.14 H new ATOM 157 N LYS A 11 20.967 0.603 -4.324 1.00 53.34 N ATOM 158 CA LYS A 11 20.750 1.600 -5.343 1.00 14.01 C ATOM 159 C LYS A 11 19.283 1.552 -5.784 1.00 24.21 C ATOM 160 O LYS A 11 18.727 2.534 -6.288 1.00 34.15 O ATOM 161 CB LYS A 11 21.620 1.245 -6.550 1.00 74.25 C ATOM 162 CG LYS A 11 23.075 0.964 -6.219 1.00 2.03 C ATOM 163 CD LYS A 11 23.809 0.413 -7.425 1.00 24.25 C ATOM 164 CE LYS A 11 25.229 0.017 -7.074 1.00 13.42 C ATOM 165 NZ LYS A 11 25.941 -0.567 -8.224 1.00 61.15 N ATOM 0 H LYS A 11 21.222 -0.309 -4.702 1.00 53.34 H new ATOM 0 HA LYS A 11 20.997 2.590 -4.959 1.00 14.01 H new ATOM 0 HB2 LYS A 11 21.197 0.369 -7.041 1.00 74.25 H new ATOM 0 HB3 LYS A 11 21.576 2.065 -7.267 1.00 74.25 H new ATOM 0 HG2 LYS A 11 23.559 1.881 -5.882 1.00 2.03 H new ATOM 0 HG3 LYS A 11 23.134 0.252 -5.396 1.00 2.03 H new ATOM 0 HD2 LYS A 11 23.274 -0.453 -7.814 1.00 24.25 H new ATOM 0 HD3 LYS A 11 23.824 1.161 -8.217 1.00 24.25 H new ATOM 0 HE2 LYS A 11 25.772 0.893 -6.719 1.00 13.42 H new ATOM 0 HE3 LYS A 11 25.213 -0.702 -6.255 1.00 13.42 H new ATOM 0 HZ1 LYS A 11 26.908 -0.824 -7.940 1.00 61.15 H new ATOM 0 HZ2 LYS A 11 25.438 -1.418 -8.548 1.00 61.15 H new ATOM 0 HZ3 LYS A 11 25.980 0.127 -8.997 1.00 61.15 H new ATOM 179 N LYS A 12 18.649 0.410 -5.567 1.00 4.40 N ATOM 180 CA LYS A 12 17.301 0.191 -6.075 1.00 51.13 C ATOM 181 C LYS A 12 16.387 -0.102 -4.916 1.00 51.21 C ATOM 182 O LYS A 12 15.387 0.590 -4.696 1.00 22.35 O ATOM 183 CB LYS A 12 17.293 -0.973 -7.089 1.00 24.32 C ATOM 184 CG LYS A 12 18.461 -0.925 -8.071 1.00 13.32 C ATOM 185 CD LYS A 12 18.277 -1.851 -9.255 1.00 62.11 C ATOM 186 CE LYS A 12 19.462 -1.759 -10.201 1.00 14.31 C ATOM 187 NZ LYS A 12 19.338 -2.667 -11.364 1.00 61.44 N ATOM 0 H LYS A 12 19.041 -0.375 -5.047 1.00 4.40 H new ATOM 0 HA LYS A 12 16.951 1.085 -6.592 1.00 51.13 H new ATOM 0 HB2 LYS A 12 17.321 -1.918 -6.547 1.00 24.32 H new ATOM 0 HB3 LYS A 12 16.357 -0.953 -7.647 1.00 24.32 H new ATOM 0 HG2 LYS A 12 18.584 0.096 -8.431 1.00 13.32 H new ATOM 0 HG3 LYS A 12 19.379 -1.191 -7.548 1.00 13.32 H new ATOM 0 HD2 LYS A 12 18.164 -2.877 -8.906 1.00 62.11 H new ATOM 0 HD3 LYS A 12 17.361 -1.592 -9.786 1.00 62.11 H new ATOM 0 HE2 LYS A 12 19.560 -0.733 -10.555 1.00 14.31 H new ATOM 0 HE3 LYS A 12 20.376 -1.996 -9.656 1.00 14.31 H new ATOM 0 HZ1 LYS A 12 20.173 -2.563 -11.976 1.00 61.44 H new ATOM 0 HZ2 LYS A 12 19.272 -3.650 -11.031 1.00 61.44 H new ATOM 0 HZ3 LYS A 12 18.482 -2.426 -11.903 1.00 61.44 H new ATOM 201 N GLU A 13 16.734 -1.136 -4.204 1.00 50.12 N ATOM 202 CA GLU A 13 16.127 -1.503 -3.002 1.00 52.02 C ATOM 203 C GLU A 13 16.948 -0.797 -1.863 1.00 63.23 C ATOM 204 O GLU A 13 17.612 0.229 -2.118 1.00 54.11 O ATOM 205 CB GLU A 13 16.243 -3.023 -2.911 1.00 22.30 C ATOM 206 CG GLU A 13 14.941 -3.701 -2.557 1.00 41.11 C ATOM 207 CD GLU A 13 14.506 -3.399 -1.154 1.00 14.32 C ATOM 208 OE1 GLU A 13 14.366 -2.232 -0.825 1.00 11.33 O ATOM 209 OE2 GLU A 13 14.349 -4.321 -0.369 1.00 70.32 O ATOM 0 H GLU A 13 17.489 -1.764 -4.480 1.00 50.12 H new ATOM 0 HA GLU A 13 15.078 -1.216 -2.924 1.00 52.02 H new ATOM 0 HB2 GLU A 13 16.599 -3.411 -3.865 1.00 22.30 H new ATOM 0 HB3 GLU A 13 16.993 -3.279 -2.163 1.00 22.30 H new ATOM 0 HG2 GLU A 13 14.166 -3.380 -3.253 1.00 41.11 H new ATOM 0 HG3 GLU A 13 15.051 -4.779 -2.677 1.00 41.11 H new ATOM 216 N GLY A 14 16.897 -1.294 -0.661 1.00 54.32 N ATOM 217 CA GLY A 14 17.711 -0.737 0.417 1.00 62.11 C ATOM 218 C GLY A 14 16.820 -0.020 1.370 1.00 62.44 C ATOM 219 O GLY A 14 17.077 1.138 1.761 1.00 23.32 O ATOM 0 H GLY A 14 16.308 -2.081 -0.388 1.00 54.32 H new ATOM 0 HA2 GLY A 14 18.252 -1.532 0.931 1.00 62.11 H new ATOM 0 HA3 GLY A 14 18.458 -0.054 0.012 1.00 62.11 H new ATOM 223 N LYS A 15 15.816 -0.749 1.801 1.00 44.21 N ATOM 224 CA LYS A 15 14.624 -0.229 2.475 1.00 55.45 C ATOM 225 C LYS A 15 13.612 -1.378 2.528 1.00 53.34 C ATOM 226 O LYS A 15 13.890 -2.408 1.969 1.00 52.02 O ATOM 227 CB LYS A 15 14.061 0.992 1.674 1.00 3.03 C ATOM 228 CG LYS A 15 13.793 0.718 0.198 1.00 50.24 C ATOM 229 CD LYS A 15 13.458 1.981 -0.569 1.00 12.25 C ATOM 230 CE LYS A 15 13.249 1.687 -2.047 1.00 62.44 C ATOM 231 NZ LYS A 15 12.923 2.908 -2.824 1.00 13.33 N ATOM 0 H LYS A 15 15.796 -1.763 1.692 1.00 44.21 H new ATOM 0 HA LYS A 15 14.846 0.120 3.483 1.00 55.45 H new ATOM 0 HB2 LYS A 15 13.133 1.320 2.143 1.00 3.03 H new ATOM 0 HB3 LYS A 15 14.768 1.818 1.754 1.00 3.03 H new ATOM 0 HG2 LYS A 15 14.669 0.247 -0.247 1.00 50.24 H new ATOM 0 HG3 LYS A 15 12.969 0.010 0.106 1.00 50.24 H new ATOM 0 HD2 LYS A 15 12.557 2.433 -0.154 1.00 12.25 H new ATOM 0 HD3 LYS A 15 14.263 2.706 -0.450 1.00 12.25 H new ATOM 0 HE2 LYS A 15 14.150 1.229 -2.455 1.00 62.44 H new ATOM 0 HE3 LYS A 15 12.444 0.961 -2.160 1.00 62.44 H new ATOM 0 HZ1 LYS A 15 12.790 2.657 -3.825 1.00 13.33 H new ATOM 0 HZ2 LYS A 15 12.049 3.332 -2.454 1.00 13.33 H new ATOM 0 HZ3 LYS A 15 13.702 3.592 -2.739 1.00 13.33 H new ATOM 245 N PRO A 16 12.469 -1.270 3.252 1.00 14.14 N ATOM 246 CA PRO A 16 11.482 -2.360 3.285 1.00 11.11 C ATOM 247 C PRO A 16 10.703 -2.468 1.993 1.00 60.31 C ATOM 248 O PRO A 16 9.865 -1.587 1.667 1.00 60.21 O ATOM 249 CB PRO A 16 10.543 -2.006 4.450 1.00 63.20 C ATOM 250 CG PRO A 16 11.114 -0.768 5.089 1.00 12.45 C ATOM 251 CD PRO A 16 12.057 -0.142 4.096 1.00 13.31 C ATOM 0 HA PRO A 16 11.970 -3.326 3.413 1.00 11.11 H new ATOM 0 HB2 PRO A 16 9.529 -1.827 4.092 1.00 63.20 H new ATOM 0 HB3 PRO A 16 10.488 -2.824 5.168 1.00 63.20 H new ATOM 0 HG2 PRO A 16 10.319 -0.072 5.355 1.00 12.45 H new ATOM 0 HG3 PRO A 16 11.639 -1.019 6.011 1.00 12.45 H new ATOM 0 HD2 PRO A 16 11.566 0.637 3.513 1.00 13.31 H new ATOM 0 HD3 PRO A 16 12.911 0.321 4.591 1.00 13.31 H new ATOM 259 N CYS A 17 10.982 -3.511 1.260 1.00 61.25 N ATOM 260 CA CYS A 17 10.353 -3.760 0.015 1.00 35.31 C ATOM 261 C CYS A 17 9.979 -5.248 -0.135 1.00 14.34 C ATOM 262 O CYS A 17 9.900 -5.982 0.856 1.00 13.01 O ATOM 263 CB CYS A 17 11.236 -3.283 -1.109 1.00 12.23 C ATOM 264 SG CYS A 17 11.629 -1.525 -1.046 1.00 5.12 S ATOM 0 H CYS A 17 11.667 -4.218 1.526 1.00 61.25 H new ATOM 0 HA CYS A 17 9.419 -3.199 -0.027 1.00 35.31 H new ATOM 0 HB2 CYS A 17 12.165 -3.852 -1.092 1.00 12.23 H new ATOM 0 HB3 CYS A 17 10.746 -3.500 -2.058 1.00 12.23 H new ATOM 0 HG CYS A 17 10.852 -0.877 -1.863 1.00 5.12 H new ATOM 270 N LYS A 18 9.756 -5.676 -1.372 1.00 0.10 N ATOM 271 CA LYS A 18 9.135 -6.970 -1.663 1.00 64.31 C ATOM 272 C LYS A 18 10.031 -7.999 -2.382 1.00 14.32 C ATOM 273 O LYS A 18 10.222 -7.931 -3.585 1.00 1.34 O ATOM 274 CB LYS A 18 7.810 -6.727 -2.410 1.00 55.55 C ATOM 275 CG LYS A 18 7.698 -5.367 -3.166 1.00 52.15 C ATOM 276 CD LYS A 18 8.213 -5.346 -4.617 1.00 51.15 C ATOM 277 CE LYS A 18 9.736 -5.405 -4.787 1.00 75.44 C ATOM 278 NZ LYS A 18 10.067 -5.640 -6.216 1.00 20.14 N ATOM 0 H LYS A 18 9.999 -5.138 -2.204 1.00 0.10 H new ATOM 0 HA LYS A 18 8.950 -7.448 -0.701 1.00 64.31 H new ATOM 0 HB2 LYS A 18 7.666 -7.534 -3.129 1.00 55.55 H new ATOM 0 HB3 LYS A 18 6.993 -6.791 -1.692 1.00 55.55 H new ATOM 0 HG2 LYS A 18 6.651 -5.064 -3.171 1.00 52.15 H new ATOM 0 HG3 LYS A 18 8.245 -4.614 -2.598 1.00 52.15 H new ATOM 0 HD2 LYS A 18 7.774 -6.189 -5.150 1.00 51.15 H new ATOM 0 HD3 LYS A 18 7.848 -4.439 -5.099 1.00 51.15 H new ATOM 0 HE2 LYS A 18 10.187 -4.473 -4.447 1.00 75.44 H new ATOM 0 HE3 LYS A 18 10.151 -6.203 -4.171 1.00 75.44 H new ATOM 0 HZ1 LYS A 18 10.874 -6.292 -6.283 1.00 20.14 H new ATOM 0 HZ2 LYS A 18 9.245 -6.056 -6.699 1.00 20.14 H new ATOM 0 HZ3 LYS A 18 10.314 -4.737 -6.668 1.00 20.14 H new ATOM 292 N PRO A 19 10.581 -8.969 -1.649 1.00 35.40 N ATOM 293 CA PRO A 19 11.474 -9.988 -2.222 1.00 13.10 C ATOM 294 C PRO A 19 10.755 -10.877 -3.224 1.00 21.01 C ATOM 295 O PRO A 19 9.814 -11.582 -2.870 1.00 41.51 O ATOM 296 CB PRO A 19 11.858 -10.838 -1.030 1.00 52.00 C ATOM 297 CG PRO A 19 11.530 -10.032 0.165 1.00 14.43 C ATOM 298 CD PRO A 19 10.383 -9.162 -0.211 1.00 45.22 C ATOM 0 HA PRO A 19 12.311 -9.528 -2.747 1.00 13.10 H new ATOM 0 HB2 PRO A 19 11.309 -11.780 -1.029 1.00 52.00 H new ATOM 0 HB3 PRO A 19 12.919 -11.088 -1.054 1.00 52.00 H new ATOM 0 HG2 PRO A 19 11.270 -10.674 1.006 1.00 14.43 H new ATOM 0 HG3 PRO A 19 12.386 -9.432 0.475 1.00 14.43 H new ATOM 0 HD2 PRO A 19 9.426 -9.638 0.005 1.00 45.22 H new ATOM 0 HD3 PRO A 19 10.398 -8.216 0.330 1.00 45.22 H new ATOM 306 N LYS A 20 11.171 -10.849 -4.450 1.00 2.43 N ATOM 307 CA LYS A 20 10.534 -11.654 -5.447 1.00 73.44 C ATOM 308 C LYS A 20 11.484 -12.740 -5.904 1.00 74.21 C ATOM 309 O LYS A 20 12.571 -12.451 -6.412 1.00 51.31 O ATOM 310 CB LYS A 20 10.086 -10.792 -6.620 1.00 33.23 C ATOM 311 CG LYS A 20 9.284 -11.540 -7.658 1.00 63.43 C ATOM 312 CD LYS A 20 8.891 -10.640 -8.806 1.00 64.24 C ATOM 313 CE LYS A 20 8.080 -11.404 -9.822 1.00 33.30 C ATOM 314 NZ LYS A 20 7.739 -10.580 -10.997 1.00 33.13 N ATOM 0 H LYS A 20 11.947 -10.279 -4.786 1.00 2.43 H new ATOM 0 HA LYS A 20 9.647 -12.122 -5.019 1.00 73.44 H new ATOM 0 HB2 LYS A 20 9.488 -9.963 -6.241 1.00 33.23 H new ATOM 0 HB3 LYS A 20 10.965 -10.359 -7.097 1.00 33.23 H new ATOM 0 HG2 LYS A 20 9.868 -12.379 -8.035 1.00 63.43 H new ATOM 0 HG3 LYS A 20 8.388 -11.956 -7.197 1.00 63.43 H new ATOM 0 HD2 LYS A 20 8.313 -9.795 -8.432 1.00 64.24 H new ATOM 0 HD3 LYS A 20 9.785 -10.231 -9.278 1.00 64.24 H new ATOM 0 HE2 LYS A 20 8.640 -12.281 -10.146 1.00 33.30 H new ATOM 0 HE3 LYS A 20 7.164 -11.765 -9.355 1.00 33.30 H new ATOM 0 HZ1 LYS A 20 7.182 -11.146 -11.668 1.00 33.13 H new ATOM 0 HZ2 LYS A 20 7.182 -9.756 -10.693 1.00 33.13 H new ATOM 0 HZ3 LYS A 20 8.613 -10.256 -11.459 1.00 33.13 H new ATOM 328 N GLY A 21 11.108 -13.972 -5.659 1.00 43.32 N ATOM 329 CA GLY A 21 11.920 -15.092 -6.062 1.00 24.42 C ATOM 330 C GLY A 21 12.716 -15.645 -4.905 1.00 43.10 C ATOM 331 O GLY A 21 13.234 -16.767 -4.968 1.00 42.44 O ATOM 0 H GLY A 21 10.243 -14.224 -5.181 1.00 43.32 H new ATOM 0 HA2 GLY A 21 11.283 -15.875 -6.473 1.00 24.42 H new ATOM 0 HA3 GLY A 21 12.599 -14.783 -6.857 1.00 24.42 H new ATOM 335 N GLU A 22 12.809 -14.875 -3.837 1.00 24.21 N ATOM 336 CA GLU A 22 13.548 -15.289 -2.681 1.00 11.41 C ATOM 337 C GLU A 22 12.732 -16.275 -1.880 1.00 42.10 C ATOM 338 O GLU A 22 11.516 -16.112 -1.733 1.00 44.13 O ATOM 339 CB GLU A 22 13.907 -14.091 -1.836 1.00 32.31 C ATOM 340 CG GLU A 22 15.384 -13.955 -1.586 1.00 2.54 C ATOM 341 CD GLU A 22 15.913 -15.122 -0.816 1.00 22.54 C ATOM 342 OE1 GLU A 22 15.466 -15.325 0.324 1.00 41.42 O ATOM 343 OE2 GLU A 22 16.735 -15.882 -1.344 1.00 23.41 O ATOM 0 H GLU A 22 12.375 -13.955 -3.756 1.00 24.21 H new ATOM 0 HA GLU A 22 14.471 -15.773 -3.001 1.00 11.41 H new ATOM 0 HB2 GLU A 22 13.545 -13.188 -2.327 1.00 32.31 H new ATOM 0 HB3 GLU A 22 13.390 -14.163 -0.879 1.00 32.31 H new ATOM 0 HG2 GLU A 22 15.910 -13.875 -2.537 1.00 2.54 H new ATOM 0 HG3 GLU A 22 15.579 -13.035 -1.036 1.00 2.54 H new ATOM 350 N LYS A 23 13.384 -17.289 -1.381 1.00 55.21 N ATOM 351 CA LYS A 23 12.704 -18.320 -0.646 1.00 44.55 C ATOM 352 C LYS A 23 12.660 -17.933 0.838 1.00 71.02 C ATOM 353 O LYS A 23 11.722 -18.285 1.560 1.00 1.34 O ATOM 354 CB LYS A 23 13.442 -19.667 -0.870 1.00 35.10 C ATOM 355 CG LYS A 23 12.646 -20.948 -0.559 1.00 72.05 C ATOM 356 CD LYS A 23 12.402 -21.173 0.924 1.00 53.13 C ATOM 357 CE LYS A 23 13.665 -21.538 1.686 1.00 32.44 C ATOM 358 NZ LYS A 23 14.218 -22.829 1.240 1.00 1.21 N ATOM 0 H LYS A 23 14.391 -17.424 -1.471 1.00 55.21 H new ATOM 0 HA LYS A 23 11.677 -18.434 -0.994 1.00 44.55 H new ATOM 0 HB2 LYS A 23 13.764 -19.710 -1.910 1.00 35.10 H new ATOM 0 HB3 LYS A 23 14.343 -19.668 -0.257 1.00 35.10 H new ATOM 0 HG2 LYS A 23 11.686 -20.902 -1.073 1.00 72.05 H new ATOM 0 HG3 LYS A 23 13.183 -21.806 -0.964 1.00 72.05 H new ATOM 0 HD2 LYS A 23 11.972 -20.270 1.357 1.00 53.13 H new ATOM 0 HD3 LYS A 23 11.667 -21.968 1.049 1.00 53.13 H new ATOM 0 HE2 LYS A 23 14.411 -20.756 1.549 1.00 32.44 H new ATOM 0 HE3 LYS A 23 13.445 -21.585 2.753 1.00 32.44 H new ATOM 0 HZ1 LYS A 23 14.926 -23.159 1.926 1.00 1.21 H new ATOM 0 HZ2 LYS A 23 13.452 -23.529 1.169 1.00 1.21 H new ATOM 0 HZ3 LYS A 23 14.667 -22.712 0.309 1.00 1.21 H new ATOM 372 N LYS A 24 13.641 -17.171 1.284 1.00 54.34 N ATOM 373 CA LYS A 24 13.714 -16.828 2.695 1.00 62.00 C ATOM 374 C LYS A 24 13.065 -15.490 2.912 1.00 31.33 C ATOM 375 O LYS A 24 12.255 -15.309 3.821 1.00 52.42 O ATOM 376 CB LYS A 24 15.172 -16.787 3.249 1.00 41.33 C ATOM 377 CG LYS A 24 15.967 -18.108 3.203 1.00 22.33 C ATOM 378 CD LYS A 24 16.486 -18.464 1.803 1.00 51.32 C ATOM 379 CE LYS A 24 17.564 -17.488 1.311 1.00 72.24 C ATOM 380 NZ LYS A 24 18.771 -17.472 2.172 1.00 25.53 N ATOM 0 H LYS A 24 14.386 -16.783 0.705 1.00 54.34 H new ATOM 0 HA LYS A 24 13.191 -17.615 3.239 1.00 62.00 H new ATOM 0 HB2 LYS A 24 15.728 -16.035 2.689 1.00 41.33 H new ATOM 0 HB3 LYS A 24 15.133 -16.449 4.284 1.00 41.33 H new ATOM 0 HG2 LYS A 24 16.812 -18.038 3.888 1.00 22.33 H new ATOM 0 HG3 LYS A 24 15.332 -18.917 3.563 1.00 22.33 H new ATOM 0 HD2 LYS A 24 16.894 -19.475 1.816 1.00 51.32 H new ATOM 0 HD3 LYS A 24 15.653 -18.466 1.100 1.00 51.32 H new ATOM 0 HE2 LYS A 24 17.853 -17.757 0.295 1.00 72.24 H new ATOM 0 HE3 LYS A 24 17.143 -16.483 1.267 1.00 72.24 H new ATOM 0 HZ1 LYS A 24 19.524 -16.929 1.704 1.00 25.53 H new ATOM 0 HZ2 LYS A 24 18.541 -17.029 3.084 1.00 25.53 H new ATOM 0 HZ3 LYS A 24 19.096 -18.447 2.333 1.00 25.53 H new ATOM 394 N CYS A 25 13.412 -14.575 2.069 1.00 12.40 N ATOM 395 CA CYS A 25 12.924 -13.235 2.149 1.00 32.41 C ATOM 396 C CYS A 25 11.521 -13.180 1.519 1.00 22.35 C ATOM 397 O CYS A 25 11.348 -13.588 0.371 1.00 63.33 O ATOM 398 CB CYS A 25 13.918 -12.330 1.393 1.00 40.52 C ATOM 399 SG CYS A 25 15.637 -12.750 1.731 1.00 41.03 S ATOM 0 H CYS A 25 14.053 -14.738 1.292 1.00 12.40 H new ATOM 0 HA CYS A 25 12.844 -12.894 3.181 1.00 32.41 H new ATOM 0 HB2 CYS A 25 13.733 -12.409 0.322 1.00 40.52 H new ATOM 0 HB3 CYS A 25 13.741 -11.291 1.671 1.00 40.52 H new ATOM 0 HG CYS A 25 16.405 -11.773 1.350 1.00 41.03 H new ATOM 405 N THR A 26 10.521 -12.718 2.269 1.00 5.05 N ATOM 406 CA THR A 26 9.172 -12.615 1.741 1.00 52.12 C ATOM 407 C THR A 26 8.281 -11.713 2.634 1.00 11.14 C ATOM 408 O THR A 26 8.195 -11.899 3.854 1.00 13.02 O ATOM 409 CB THR A 26 8.531 -14.027 1.522 1.00 42.31 C ATOM 410 OG1 THR A 26 7.211 -13.912 0.963 1.00 53.04 O ATOM 411 CG2 THR A 26 8.484 -14.835 2.813 1.00 15.21 C ATOM 0 H THR A 26 10.624 -12.412 3.237 1.00 5.05 H new ATOM 0 HA THR A 26 9.239 -12.137 0.764 1.00 52.12 H new ATOM 0 HB THR A 26 9.168 -14.560 0.816 1.00 42.31 H new ATOM 0 HG1 THR A 26 6.832 -14.806 0.834 1.00 53.04 H new ATOM 0 HG21 THR A 26 8.032 -15.808 2.617 1.00 15.21 H new ATOM 0 HG22 THR A 26 9.496 -14.975 3.192 1.00 15.21 H new ATOM 0 HG23 THR A 26 7.890 -14.302 3.555 1.00 15.21 H new ATOM 419 N GLY A 27 7.642 -10.736 2.027 1.00 61.21 N ATOM 420 CA GLY A 27 6.818 -9.814 2.768 1.00 44.02 C ATOM 421 C GLY A 27 7.486 -8.472 2.862 1.00 21.25 C ATOM 422 O GLY A 27 8.044 -8.002 1.878 1.00 42.33 O ATOM 0 H GLY A 27 7.679 -10.562 1.023 1.00 61.21 H new ATOM 0 HA2 GLY A 27 5.848 -9.711 2.281 1.00 44.02 H new ATOM 0 HA3 GLY A 27 6.632 -10.206 3.768 1.00 44.02 H new ATOM 426 N GLY A 28 7.466 -7.877 4.037 1.00 23.02 N ATOM 427 CA GLY A 28 8.090 -6.592 4.239 1.00 35.10 C ATOM 428 C GLY A 28 9.529 -6.755 4.650 1.00 12.20 C ATOM 429 O GLY A 28 9.859 -6.750 5.842 1.00 23.34 O ATOM 0 H GLY A 28 7.022 -8.267 4.868 1.00 23.02 H new ATOM 0 HA2 GLY A 28 8.033 -6.007 3.321 1.00 35.10 H new ATOM 0 HA3 GLY A 28 7.549 -6.036 5.005 1.00 35.10 H new ATOM 433 N TRP A 29 10.384 -6.921 3.685 1.00 55.14 N ATOM 434 CA TRP A 29 11.781 -7.147 3.941 1.00 0.11 C ATOM 435 C TRP A 29 12.617 -6.022 3.415 1.00 51.02 C ATOM 436 O TRP A 29 12.460 -5.588 2.294 1.00 41.30 O ATOM 437 CB TRP A 29 12.236 -8.483 3.378 1.00 25.43 C ATOM 438 CG TRP A 29 11.829 -9.694 4.206 1.00 12.23 C ATOM 439 CD1 TRP A 29 10.583 -10.039 4.581 1.00 13.13 C ATOM 440 CD2 TRP A 29 12.688 -10.716 4.742 1.00 12.45 C ATOM 441 NE1 TRP A 29 10.598 -11.217 5.280 1.00 63.34 N ATOM 442 CE2 TRP A 29 11.869 -11.649 5.395 1.00 32.44 C ATOM 443 CE3 TRP A 29 14.048 -10.935 4.727 1.00 11.13 C ATOM 444 CZ2 TRP A 29 12.374 -12.780 6.017 1.00 51.13 C ATOM 445 CZ3 TRP A 29 14.557 -12.058 5.346 1.00 61.15 C ATOM 446 CH2 TRP A 29 13.719 -12.967 5.980 1.00 45.11 C ATOM 0 H TRP A 29 10.135 -6.904 2.696 1.00 55.14 H new ATOM 0 HA TRP A 29 11.917 -7.182 5.022 1.00 0.11 H new ATOM 0 HB2 TRP A 29 11.831 -8.595 2.372 1.00 25.43 H new ATOM 0 HB3 TRP A 29 13.322 -8.472 3.285 1.00 25.43 H new ATOM 0 HD1 TRP A 29 9.694 -9.466 4.361 1.00 13.13 H new ATOM 0 HE1 TRP A 29 9.777 -11.692 5.654 1.00 63.34 H new ATOM 0 HE3 TRP A 29 14.708 -10.235 4.236 1.00 11.13 H new ATOM 0 HZ2 TRP A 29 11.723 -13.486 6.512 1.00 51.13 H new ATOM 0 HZ3 TRP A 29 15.623 -12.233 5.338 1.00 61.15 H new ATOM 0 HH2 TRP A 29 14.145 -13.839 6.453 1.00 45.11 H new ATOM 457 N ARG A 30 13.472 -5.548 4.252 1.00 51.43 N ATOM 458 CA ARG A 30 14.337 -4.456 3.947 1.00 44.33 C ATOM 459 C ARG A 30 15.624 -4.956 3.381 1.00 3.43 C ATOM 460 O ARG A 30 16.330 -5.693 4.057 1.00 44.33 O ATOM 461 CB ARG A 30 14.687 -3.688 5.223 1.00 23.52 C ATOM 462 CG ARG A 30 13.513 -3.250 6.060 1.00 0.21 C ATOM 463 CD ARG A 30 13.970 -2.426 7.249 1.00 72.52 C ATOM 464 NE ARG A 30 14.684 -1.202 6.834 1.00 50.54 N ATOM 465 CZ ARG A 30 14.671 -0.038 7.498 1.00 71.15 C ATOM 466 NH1 ARG A 30 13.997 0.077 8.645 1.00 45.35 N ATOM 467 NH2 ARG A 30 15.334 1.003 7.009 1.00 24.13 N ATOM 0 H ARG A 30 13.595 -5.918 5.195 1.00 51.43 H new ATOM 0 HA ARG A 30 13.819 -3.816 3.233 1.00 44.33 H new ATOM 0 HB2 ARG A 30 15.335 -4.314 5.837 1.00 23.52 H new ATOM 0 HB3 ARG A 30 15.264 -2.805 4.948 1.00 23.52 H new ATOM 0 HG2 ARG A 30 12.825 -2.664 5.450 1.00 0.21 H new ATOM 0 HG3 ARG A 30 12.964 -4.125 6.409 1.00 0.21 H new ATOM 0 HD2 ARG A 30 13.106 -2.153 7.855 1.00 72.52 H new ATOM 0 HD3 ARG A 30 14.623 -3.030 7.879 1.00 72.52 H new ATOM 0 HE ARG A 30 15.230 -1.246 5.974 1.00 50.54 H new ATOM 0 HH11 ARG A 30 13.488 -0.724 9.020 1.00 45.35 H new ATOM 0 HH12 ARG A 30 13.991 0.965 9.146 1.00 45.35 H new ATOM 0 HH21 ARG A 30 15.849 0.914 6.133 1.00 24.13 H new ATOM 0 HH22 ARG A 30 15.328 1.892 7.509 1.00 24.13 H new ATOM 481 N CYS A 31 15.939 -4.614 2.169 1.00 24.04 N ATOM 482 CA CYS A 31 17.271 -4.899 1.713 1.00 64.24 C ATOM 483 C CYS A 31 18.222 -3.955 2.361 1.00 40.01 C ATOM 484 O CYS A 31 17.890 -2.775 2.609 1.00 24.34 O ATOM 485 CB CYS A 31 17.424 -4.870 0.209 1.00 21.05 C ATOM 486 SG CYS A 31 16.499 -6.145 -0.577 1.00 50.42 S ATOM 0 H CYS A 31 15.322 -4.155 1.498 1.00 24.04 H new ATOM 0 HA CYS A 31 17.496 -5.925 2.004 1.00 64.24 H new ATOM 0 HB2 CYS A 31 17.098 -3.901 -0.169 1.00 21.05 H new ATOM 0 HB3 CYS A 31 18.478 -4.975 -0.050 1.00 21.05 H new ATOM 0 HG CYS A 31 15.231 -5.867 -0.507 1.00 50.42 H new ATOM 492 N LYS A 32 19.340 -4.485 2.711 1.00 72.41 N ATOM 493 CA LYS A 32 20.397 -3.777 3.333 1.00 63.21 C ATOM 494 C LYS A 32 21.677 -4.428 2.883 1.00 1.32 C ATOM 495 O LYS A 32 21.625 -5.543 2.342 1.00 43.23 O ATOM 496 CB LYS A 32 20.234 -3.872 4.837 1.00 11.21 C ATOM 497 CG LYS A 32 19.914 -2.568 5.516 1.00 41.43 C ATOM 498 CD LYS A 32 19.811 -2.743 7.020 1.00 60.02 C ATOM 499 CE LYS A 32 19.400 -1.450 7.709 1.00 64.33 C ATOM 500 NZ LYS A 32 20.361 -0.349 7.472 1.00 41.53 N ATOM 0 H LYS A 32 19.550 -5.472 2.563 1.00 72.41 H new ATOM 0 HA LYS A 32 20.401 -2.721 3.063 1.00 63.21 H new ATOM 0 HB2 LYS A 32 19.441 -4.586 5.059 1.00 11.21 H new ATOM 0 HB3 LYS A 32 21.153 -4.273 5.264 1.00 11.21 H new ATOM 0 HG2 LYS A 32 20.687 -1.835 5.285 1.00 41.43 H new ATOM 0 HG3 LYS A 32 18.975 -2.174 5.128 1.00 41.43 H new ATOM 0 HD2 LYS A 32 19.085 -3.523 7.247 1.00 60.02 H new ATOM 0 HD3 LYS A 32 20.771 -3.077 7.414 1.00 60.02 H new ATOM 0 HE2 LYS A 32 18.414 -1.150 7.353 1.00 64.33 H new ATOM 0 HE3 LYS A 32 19.312 -1.626 8.781 1.00 64.33 H new ATOM 0 HZ1 LYS A 32 20.120 0.459 8.081 1.00 41.53 H new ATOM 0 HZ2 LYS A 32 21.324 -0.675 7.693 1.00 41.53 H new ATOM 0 HZ3 LYS A 32 20.315 -0.057 6.475 1.00 41.53 H new ATOM 514 N ILE A 33 22.809 -3.783 3.138 1.00 24.42 N ATOM 515 CA ILE A 33 24.151 -4.222 2.657 1.00 23.41 C ATOM 516 C ILE A 33 24.589 -5.668 3.006 1.00 54.51 C ATOM 517 O ILE A 33 25.650 -6.115 2.574 1.00 30.24 O ATOM 518 CB ILE A 33 25.287 -3.197 2.998 1.00 54.34 C ATOM 519 CG1 ILE A 33 25.189 -2.629 4.439 1.00 21.04 C ATOM 520 CG2 ILE A 33 25.300 -2.064 1.994 1.00 30.12 C ATOM 521 CD1 ILE A 33 25.318 -3.636 5.557 1.00 30.24 C ATOM 0 H ILE A 33 22.841 -2.926 3.691 1.00 24.42 H new ATOM 0 HA ILE A 33 23.999 -4.244 1.578 1.00 23.41 H new ATOM 0 HB ILE A 33 26.224 -3.751 2.941 1.00 54.34 H new ATOM 0 HG12 ILE A 33 25.966 -1.875 4.565 1.00 21.04 H new ATOM 0 HG13 ILE A 33 24.231 -2.120 4.543 1.00 21.04 H new ATOM 0 HG21 ILE A 33 26.095 -1.363 2.247 1.00 30.12 H new ATOM 0 HG22 ILE A 33 25.474 -2.465 0.995 1.00 30.12 H new ATOM 0 HG23 ILE A 33 24.340 -1.548 2.016 1.00 30.12 H new ATOM 0 HD11 ILE A 33 25.234 -3.127 6.517 1.00 30.24 H new ATOM 0 HD12 ILE A 33 24.526 -4.379 5.470 1.00 30.24 H new ATOM 0 HD13 ILE A 33 26.288 -4.130 5.492 1.00 30.24 H new ATOM 533 N LYS A 34 23.795 -6.379 3.762 1.00 73.40 N ATOM 534 CA LYS A 34 24.107 -7.747 4.090 1.00 64.22 C ATOM 535 C LYS A 34 23.180 -8.706 3.362 1.00 13.02 C ATOM 536 O LYS A 34 23.643 -9.629 2.716 1.00 14.13 O ATOM 537 CB LYS A 34 24.026 -8.000 5.603 1.00 12.21 C ATOM 538 CG LYS A 34 25.022 -7.205 6.439 1.00 14.31 C ATOM 539 CD LYS A 34 26.481 -7.572 6.143 1.00 60.53 C ATOM 540 CE LYS A 34 26.818 -8.996 6.583 1.00 2.10 C ATOM 541 NZ LYS A 34 28.244 -9.322 6.370 1.00 23.35 N ATOM 0 H LYS A 34 22.924 -6.033 4.164 1.00 73.40 H new ATOM 0 HA LYS A 34 25.132 -7.926 3.766 1.00 64.22 H new ATOM 0 HB2 LYS A 34 23.018 -7.764 5.943 1.00 12.21 H new ATOM 0 HB3 LYS A 34 24.184 -9.062 5.788 1.00 12.21 H new ATOM 0 HG2 LYS A 34 24.876 -6.141 6.253 1.00 14.31 H new ATOM 0 HG3 LYS A 34 24.818 -7.375 7.496 1.00 14.31 H new ATOM 0 HD2 LYS A 34 26.670 -7.469 5.074 1.00 60.53 H new ATOM 0 HD3 LYS A 34 27.141 -6.870 6.653 1.00 60.53 H new ATOM 0 HE2 LYS A 34 26.573 -9.116 7.638 1.00 2.10 H new ATOM 0 HE3 LYS A 34 26.199 -9.702 6.030 1.00 2.10 H new ATOM 0 HZ1 LYS A 34 28.428 -10.297 6.682 1.00 23.35 H new ATOM 0 HZ2 LYS A 34 28.473 -9.233 5.359 1.00 23.35 H new ATOM 0 HZ3 LYS A 34 28.836 -8.666 6.918 1.00 23.35 H new ATOM 555 N LEU A 35 21.880 -8.427 3.412 1.00 71.11 N ATOM 556 CA LEU A 35 20.825 -9.345 2.945 1.00 30.11 C ATOM 557 C LEU A 35 19.506 -8.623 2.995 1.00 70.54 C ATOM 558 O LEU A 35 19.466 -7.394 3.152 1.00 73.35 O ATOM 559 CB LEU A 35 20.691 -10.574 3.893 1.00 11.03 C ATOM 560 CG LEU A 35 21.757 -11.652 3.842 1.00 42.31 C ATOM 561 CD1 LEU A 35 21.535 -12.673 4.945 1.00 24.21 C ATOM 562 CD2 LEU A 35 21.767 -12.338 2.490 1.00 64.31 C ATOM 0 H LEU A 35 21.517 -7.548 3.781 1.00 71.11 H new ATOM 0 HA LEU A 35 21.084 -9.674 1.939 1.00 30.11 H new ATOM 0 HB2 LEU A 35 20.648 -10.200 4.916 1.00 11.03 H new ATOM 0 HB3 LEU A 35 19.731 -11.048 3.686 1.00 11.03 H new ATOM 0 HG LEU A 35 22.726 -11.176 3.994 1.00 42.31 H new ATOM 0 HD11 LEU A 35 22.309 -13.439 4.893 1.00 24.21 H new ATOM 0 HD12 LEU A 35 21.580 -12.177 5.914 1.00 24.21 H new ATOM 0 HD13 LEU A 35 20.557 -13.137 4.820 1.00 24.21 H new ATOM 0 HD21 LEU A 35 22.540 -13.107 2.478 1.00 64.31 H new ATOM 0 HD22 LEU A 35 20.795 -12.797 2.308 1.00 64.31 H new ATOM 0 HD23 LEU A 35 21.973 -11.604 1.711 1.00 64.31 H new ATOM 574 N CYS A 36 18.443 -9.384 2.871 1.00 51.02 N ATOM 575 CA CYS A 36 17.107 -8.873 3.079 1.00 33.33 C ATOM 576 C CYS A 36 16.842 -9.039 4.584 1.00 74.14 C ATOM 577 O CYS A 36 17.294 -10.024 5.180 1.00 70.35 O ATOM 578 CB CYS A 36 16.062 -9.717 2.339 1.00 32.00 C ATOM 579 SG CYS A 36 16.462 -10.285 0.679 1.00 42.31 S ATOM 0 H CYS A 36 18.479 -10.373 2.624 1.00 51.02 H new ATOM 0 HA CYS A 36 17.035 -7.846 2.721 1.00 33.33 H new ATOM 0 HB2 CYS A 36 15.847 -10.594 2.950 1.00 32.00 H new ATOM 0 HB3 CYS A 36 15.142 -9.135 2.281 1.00 32.00 H new ATOM 0 HG CYS A 36 15.810 -11.381 0.426 1.00 42.31 H new ATOM 585 N LEU A 37 16.159 -8.119 5.194 1.00 11.11 N ATOM 586 CA LEU A 37 15.868 -8.183 6.596 1.00 43.42 C ATOM 587 C LEU A 37 14.449 -7.691 6.874 1.00 63.34 C ATOM 588 O LEU A 37 14.164 -6.531 6.667 1.00 21.41 O ATOM 589 CB LEU A 37 16.877 -7.303 7.324 1.00 22.55 C ATOM 590 CG LEU A 37 16.626 -7.056 8.794 1.00 11.04 C ATOM 591 CD1 LEU A 37 16.713 -8.341 9.586 1.00 33.11 C ATOM 592 CD2 LEU A 37 17.579 -6.013 9.340 1.00 64.42 C ATOM 0 H LEU A 37 15.783 -7.293 4.728 1.00 11.11 H new ATOM 0 HA LEU A 37 15.938 -9.214 6.944 1.00 43.42 H new ATOM 0 HB2 LEU A 37 17.863 -7.757 7.219 1.00 22.55 H new ATOM 0 HB3 LEU A 37 16.914 -6.338 6.818 1.00 22.55 H new ATOM 0 HG LEU A 37 15.612 -6.670 8.899 1.00 11.04 H new ATOM 0 HD11 LEU A 37 16.528 -8.132 10.640 1.00 33.11 H new ATOM 0 HD12 LEU A 37 15.967 -9.046 9.219 1.00 33.11 H new ATOM 0 HD13 LEU A 37 17.707 -8.773 9.471 1.00 33.11 H new ATOM 0 HD21 LEU A 37 17.377 -5.854 10.399 1.00 64.42 H new ATOM 0 HD22 LEU A 37 18.606 -6.357 9.214 1.00 64.42 H new ATOM 0 HD23 LEU A 37 17.441 -5.076 8.800 1.00 64.42 H new ATOM 604 N LYS A 38 13.556 -8.598 7.279 1.00 21.25 N ATOM 605 CA LYS A 38 12.185 -8.230 7.656 1.00 34.34 C ATOM 606 C LYS A 38 12.137 -7.054 8.622 1.00 74.45 C ATOM 607 O LYS A 38 12.894 -6.994 9.608 1.00 31.43 O ATOM 608 CB LYS A 38 11.335 -9.422 8.176 1.00 31.21 C ATOM 609 CG LYS A 38 11.811 -10.157 9.436 1.00 61.42 C ATOM 610 CD LYS A 38 13.014 -11.072 9.196 1.00 21.21 C ATOM 611 CE LYS A 38 13.267 -11.962 10.408 1.00 53.22 C ATOM 612 NZ LYS A 38 14.425 -12.864 10.228 1.00 50.21 N ATOM 0 H LYS A 38 13.757 -9.595 7.355 1.00 21.25 H new ATOM 0 HA LYS A 38 11.721 -7.909 6.724 1.00 34.34 H new ATOM 0 HB2 LYS A 38 10.327 -9.054 8.366 1.00 31.21 H new ATOM 0 HB3 LYS A 38 11.261 -10.154 7.372 1.00 31.21 H new ATOM 0 HG2 LYS A 38 12.071 -9.422 10.198 1.00 61.42 H new ATOM 0 HG3 LYS A 38 10.987 -10.751 9.833 1.00 61.42 H new ATOM 0 HD2 LYS A 38 12.837 -11.690 8.316 1.00 21.21 H new ATOM 0 HD3 LYS A 38 13.899 -10.470 8.990 1.00 21.21 H new ATOM 0 HE2 LYS A 38 13.434 -11.335 11.284 1.00 53.22 H new ATOM 0 HE3 LYS A 38 12.376 -12.558 10.607 1.00 53.22 H new ATOM 0 HZ1 LYS A 38 14.549 -13.444 11.082 1.00 50.21 H new ATOM 0 HZ2 LYS A 38 14.258 -13.484 9.410 1.00 50.21 H new ATOM 0 HZ3 LYS A 38 15.283 -12.299 10.066 1.00 50.21 H new ATOM 626 N ILE A 39 11.286 -6.118 8.298 1.00 43.03 N ATOM 627 CA ILE A 39 11.129 -4.902 9.050 1.00 73.33 C ATOM 628 C ILE A 39 10.416 -5.219 10.358 1.00 62.31 C ATOM 629 O ILE A 39 9.309 -5.796 10.316 1.00 53.55 O ATOM 630 CB ILE A 39 10.422 -3.767 8.176 1.00 22.00 C ATOM 631 CG1 ILE A 39 10.313 -2.374 8.880 1.00 62.20 C ATOM 632 CG2 ILE A 39 9.073 -4.206 7.618 1.00 41.24 C ATOM 633 CD1 ILE A 39 9.269 -2.251 9.981 1.00 31.43 C ATOM 634 OXT ILE A 39 10.977 -4.919 11.440 1.00 0.00 O ATOM 0 H ILE A 39 10.670 -6.181 7.487 1.00 43.03 H new ATOM 0 HA ILE A 39 12.103 -4.485 9.307 1.00 73.33 H new ATOM 0 HB ILE A 39 11.103 -3.623 7.337 1.00 22.00 H new ATOM 0 HG12 ILE A 39 11.287 -2.128 9.304 1.00 62.20 H new ATOM 0 HG13 ILE A 39 10.098 -1.623 8.120 1.00 62.20 H new ATOM 0 HG21 ILE A 39 8.640 -3.395 7.033 1.00 41.24 H new ATOM 0 HG22 ILE A 39 9.210 -5.080 6.981 1.00 41.24 H new ATOM 0 HG23 ILE A 39 8.404 -4.458 8.441 1.00 41.24 H new ATOM 0 HD11 ILE A 39 9.290 -1.241 10.391 1.00 31.43 H new ATOM 0 HD12 ILE A 39 8.281 -2.455 9.570 1.00 31.43 H new ATOM 0 HD13 ILE A 39 9.488 -2.968 10.772 1.00 31.43 H new TER 646 ILE A 39