USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 325 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 45:sc= -4.95! USER MOD Set 1.2: A 25 CYS SG : rot -146:sc= -5.45! USER MOD Set 1.3: A 31 CYS SG : rot -72:sc= -7.36! USER MOD Set 1.4: A 36 CYS SG : rot 142:sc= -2.33! USER MOD Set 2.1: A 4 CYS SG : rot 178:sc= -9.56! USER MOD Set 2.2: A 17 CYS SG : rot -91:sc= -9.5! USER MOD Single : A 7 SER OG : rot -160:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -136:sc= -0.094 (180deg=-0.523) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 143:sc= -0.923 (180deg=-2.92!) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= 0.408 (180deg=-0.398!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= -0.0108 (180deg=-0.157) USER MOD Single : A 24 LYS NZ :NH3+ -106:sc= -0.668 (180deg=-2.71!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0478) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 4.129 -1.681 -1.548 1.00 50.42 N ATOM 23 CA PHE A 2 5.444 -1.387 -2.039 1.00 52.42 C ATOM 24 C PHE A 2 5.511 -1.502 -3.562 1.00 63.15 C ATOM 25 O PHE A 2 5.005 -2.462 -4.153 1.00 33.44 O ATOM 26 CB PHE A 2 6.595 -2.184 -1.312 1.00 50.34 C ATOM 27 CG PHE A 2 6.558 -3.728 -1.299 1.00 12.01 C ATOM 28 CD1 PHE A 2 6.298 -4.459 -2.437 1.00 30.31 C ATOM 29 CD2 PHE A 2 6.852 -4.430 -0.130 1.00 51.21 C ATOM 30 CE1 PHE A 2 6.319 -5.834 -2.426 1.00 23.11 C ATOM 31 CE2 PHE A 2 6.875 -5.816 -0.111 1.00 42.44 C ATOM 32 CZ PHE A 2 6.606 -6.514 -1.265 1.00 31.25 C ATOM 0 HA PHE A 2 5.634 -0.345 -1.783 1.00 52.42 H new ATOM 0 HB2 PHE A 2 7.539 -1.883 -1.767 1.00 50.34 H new ATOM 0 HB3 PHE A 2 6.620 -1.849 -0.275 1.00 50.34 H new ATOM 0 HD1 PHE A 2 6.073 -3.941 -3.358 1.00 30.31 H new ATOM 0 HD2 PHE A 2 7.066 -3.884 0.777 1.00 51.21 H new ATOM 0 HE1 PHE A 2 6.109 -6.382 -3.333 1.00 23.11 H new ATOM 0 HE2 PHE A 2 7.103 -6.344 0.803 1.00 42.44 H new ATOM 0 HZ PHE A 2 6.620 -7.594 -1.260 1.00 31.25 H new ATOM 42 N GLU A 3 6.037 -0.496 -4.199 1.00 32.13 N ATOM 43 CA GLU A 3 6.265 -0.558 -5.614 1.00 54.12 C ATOM 44 C GLU A 3 7.688 -0.133 -5.871 1.00 61.30 C ATOM 45 O GLU A 3 7.990 1.041 -6.121 1.00 73.30 O ATOM 46 CB GLU A 3 5.279 0.272 -6.421 1.00 23.44 C ATOM 47 CG GLU A 3 5.329 -0.067 -7.894 1.00 24.05 C ATOM 48 CD GLU A 3 4.434 0.784 -8.727 1.00 32.43 C ATOM 49 OE1 GLU A 3 3.211 0.562 -8.727 1.00 75.12 O ATOM 50 OE2 GLU A 3 4.939 1.704 -9.402 1.00 33.15 O ATOM 0 H GLU A 3 6.317 0.381 -3.759 1.00 32.13 H new ATOM 0 HA GLU A 3 6.104 -1.583 -5.949 1.00 54.12 H new ATOM 0 HB2 GLU A 3 4.270 0.105 -6.044 1.00 23.44 H new ATOM 0 HB3 GLU A 3 5.499 1.331 -6.285 1.00 23.44 H new ATOM 0 HG2 GLU A 3 6.354 0.040 -8.249 1.00 24.05 H new ATOM 0 HG3 GLU A 3 5.052 -1.113 -8.028 1.00 24.05 H new ATOM 57 N CYS A 4 8.545 -1.074 -5.730 1.00 33.22 N ATOM 58 CA CYS A 4 9.962 -0.876 -5.777 1.00 41.20 C ATOM 59 C CYS A 4 10.598 -1.678 -6.943 1.00 3.32 C ATOM 60 O CYS A 4 9.886 -2.054 -7.881 1.00 74.43 O ATOM 61 CB CYS A 4 10.468 -1.266 -4.400 1.00 15.40 C ATOM 62 SG CYS A 4 9.530 -2.634 -3.671 1.00 24.41 S ATOM 0 H CYS A 4 8.278 -2.046 -5.572 1.00 33.22 H new ATOM 0 HA CYS A 4 10.241 0.156 -5.990 1.00 41.20 H new ATOM 0 HB2 CYS A 4 11.519 -1.548 -4.470 1.00 15.40 H new ATOM 0 HB3 CYS A 4 10.414 -0.401 -3.739 1.00 15.40 H new ATOM 0 HG CYS A 4 10.043 -2.946 -2.518 1.00 24.41 H new ATOM 68 N VAL A 5 11.888 -2.003 -6.876 1.00 31.35 N ATOM 69 CA VAL A 5 12.593 -2.601 -8.017 1.00 52.50 C ATOM 70 C VAL A 5 13.248 -3.945 -7.707 1.00 21.10 C ATOM 71 O VAL A 5 13.400 -4.801 -8.581 1.00 41.23 O ATOM 72 CB VAL A 5 13.656 -1.637 -8.586 1.00 61.41 C ATOM 73 CG1 VAL A 5 13.014 -0.412 -9.196 1.00 43.12 C ATOM 74 CG2 VAL A 5 14.670 -1.219 -7.524 1.00 74.11 C ATOM 0 H VAL A 5 12.468 -1.864 -6.048 1.00 31.35 H new ATOM 0 HA VAL A 5 11.818 -2.785 -8.761 1.00 52.50 H new ATOM 0 HB VAL A 5 14.187 -2.181 -9.367 1.00 61.41 H new ATOM 0 HG11 VAL A 5 13.788 0.248 -9.588 1.00 43.12 H new ATOM 0 HG12 VAL A 5 12.350 -0.714 -10.006 1.00 43.12 H new ATOM 0 HG13 VAL A 5 12.440 0.115 -8.434 1.00 43.12 H new ATOM 0 HG21 VAL A 5 15.400 -0.541 -7.965 1.00 74.11 H new ATOM 0 HG22 VAL A 5 14.154 -0.715 -6.707 1.00 74.11 H new ATOM 0 HG23 VAL A 5 15.180 -2.102 -7.141 1.00 74.11 H new ATOM 84 N PHE A 6 13.576 -4.108 -6.473 1.00 44.45 N ATOM 85 CA PHE A 6 14.321 -5.229 -5.920 1.00 3.15 C ATOM 86 C PHE A 6 15.581 -5.534 -6.662 1.00 63.11 C ATOM 87 O PHE A 6 15.710 -6.561 -7.312 1.00 61.12 O ATOM 88 CB PHE A 6 13.543 -6.494 -5.650 1.00 52.41 C ATOM 89 CG PHE A 6 13.992 -7.146 -4.358 1.00 31.42 C ATOM 90 CD1 PHE A 6 13.439 -6.740 -3.151 1.00 53.52 C ATOM 91 CD2 PHE A 6 14.960 -8.137 -4.344 1.00 65.24 C ATOM 92 CE1 PHE A 6 13.829 -7.309 -1.954 1.00 32.12 C ATOM 93 CE2 PHE A 6 15.363 -8.713 -3.150 1.00 43.42 C ATOM 94 CZ PHE A 6 14.797 -8.298 -1.954 1.00 74.23 C ATOM 0 H PHE A 6 13.322 -3.425 -5.759 1.00 44.45 H new ATOM 0 HA PHE A 6 14.581 -4.845 -4.934 1.00 3.15 H new ATOM 0 HB2 PHE A 6 12.479 -6.265 -5.595 1.00 52.41 H new ATOM 0 HB3 PHE A 6 13.677 -7.190 -6.478 1.00 52.41 H new ATOM 0 HD1 PHE A 6 12.688 -5.963 -3.148 1.00 53.52 H new ATOM 0 HD2 PHE A 6 15.405 -8.464 -5.272 1.00 65.24 H new ATOM 0 HE1 PHE A 6 13.382 -6.985 -1.026 1.00 32.12 H new ATOM 0 HE2 PHE A 6 16.118 -9.485 -3.151 1.00 43.42 H new ATOM 0 HZ PHE A 6 15.111 -8.746 -1.023 1.00 74.23 H new ATOM 104 N SER A 7 16.445 -4.585 -6.682 1.00 35.32 N ATOM 105 CA SER A 7 17.785 -4.832 -7.139 1.00 45.11 C ATOM 106 C SER A 7 18.640 -5.084 -5.899 1.00 63.23 C ATOM 107 O SER A 7 19.804 -5.420 -5.964 1.00 73.03 O ATOM 108 CB SER A 7 18.280 -3.621 -7.878 1.00 44.41 C ATOM 109 OG SER A 7 17.282 -3.146 -8.758 1.00 43.21 O ATOM 0 H SER A 7 16.259 -3.626 -6.389 1.00 35.32 H new ATOM 0 HA SER A 7 17.830 -5.689 -7.812 1.00 45.11 H new ATOM 0 HB2 SER A 7 18.552 -2.839 -7.169 1.00 44.41 H new ATOM 0 HB3 SER A 7 19.181 -3.871 -8.439 1.00 44.41 H new ATOM 0 HG SER A 7 17.694 -2.582 -9.446 1.00 43.21 H new ATOM 115 N CYS A 8 17.991 -4.861 -4.776 1.00 12.35 N ATOM 116 CA CYS A 8 18.500 -4.977 -3.410 1.00 42.13 C ATOM 117 C CYS A 8 19.813 -4.187 -3.154 1.00 15.54 C ATOM 118 O CYS A 8 20.475 -4.352 -2.128 1.00 3.41 O ATOM 119 CB CYS A 8 18.519 -6.441 -2.909 1.00 3.20 C ATOM 120 SG CYS A 8 18.565 -6.602 -1.096 1.00 74.22 S ATOM 0 H CYS A 8 17.014 -4.570 -4.787 1.00 12.35 H new ATOM 0 HA CYS A 8 17.775 -4.467 -2.776 1.00 42.13 H new ATOM 0 HB2 CYS A 8 17.635 -6.955 -3.287 1.00 3.20 H new ATOM 0 HB3 CYS A 8 19.387 -6.947 -3.331 1.00 3.20 H new ATOM 0 HG CYS A 8 17.709 -5.780 -0.565 1.00 74.22 H new ATOM 126 N ASP A 9 20.145 -3.301 -4.086 1.00 63.43 N ATOM 127 CA ASP A 9 21.209 -2.360 -3.937 1.00 25.20 C ATOM 128 C ASP A 9 20.737 -1.343 -2.994 1.00 0.35 C ATOM 129 O ASP A 9 19.579 -1.021 -3.010 1.00 65.32 O ATOM 130 CB ASP A 9 21.466 -1.624 -5.238 1.00 60.53 C ATOM 131 CG ASP A 9 22.079 -2.458 -6.325 1.00 42.42 C ATOM 132 OD1 ASP A 9 21.346 -3.057 -7.113 1.00 71.42 O ATOM 133 OD2 ASP A 9 23.327 -2.481 -6.427 1.00 32.12 O ATOM 0 H ASP A 9 19.661 -3.229 -4.981 1.00 63.43 H new ATOM 0 HA ASP A 9 22.110 -2.883 -3.617 1.00 25.20 H new ATOM 0 HB2 ASP A 9 20.522 -1.217 -5.601 1.00 60.53 H new ATOM 0 HB3 ASP A 9 22.122 -0.777 -5.036 1.00 60.53 H new ATOM 138 N ILE A 10 21.610 -0.787 -2.250 1.00 61.54 N ATOM 139 CA ILE A 10 21.264 0.251 -1.295 1.00 2.12 C ATOM 140 C ILE A 10 20.943 1.574 -2.055 1.00 73.25 C ATOM 141 O ILE A 10 20.394 2.527 -1.507 1.00 42.21 O ATOM 142 CB ILE A 10 22.450 0.447 -0.324 1.00 43.13 C ATOM 143 CG1 ILE A 10 22.117 1.459 0.775 1.00 74.42 C ATOM 144 CG2 ILE A 10 23.672 0.877 -1.115 1.00 45.11 C ATOM 145 CD1 ILE A 10 23.214 1.645 1.798 1.00 24.31 C ATOM 0 H ILE A 10 22.602 -1.024 -2.268 1.00 61.54 H new ATOM 0 HA ILE A 10 20.381 -0.037 -0.725 1.00 2.12 H new ATOM 0 HB ILE A 10 22.658 -0.499 0.175 1.00 43.13 H new ATOM 0 HG12 ILE A 10 21.899 2.422 0.313 1.00 74.42 H new ATOM 0 HG13 ILE A 10 21.209 1.138 1.286 1.00 74.42 H new ATOM 0 HG21 ILE A 10 24.514 1.017 -0.437 1.00 45.11 H new ATOM 0 HG22 ILE A 10 23.920 0.109 -1.847 1.00 45.11 H new ATOM 0 HG23 ILE A 10 23.461 1.814 -1.630 1.00 45.11 H new ATOM 0 HD11 ILE A 10 22.898 2.378 2.541 1.00 24.31 H new ATOM 0 HD12 ILE A 10 23.418 0.694 2.290 1.00 24.31 H new ATOM 0 HD13 ILE A 10 24.118 1.998 1.302 1.00 24.31 H new ATOM 157 N LYS A 11 21.282 1.594 -3.324 1.00 62.43 N ATOM 158 CA LYS A 11 21.073 2.749 -4.163 1.00 71.10 C ATOM 159 C LYS A 11 19.770 2.614 -4.965 1.00 52.10 C ATOM 160 O LYS A 11 19.196 3.610 -5.412 1.00 51.50 O ATOM 161 CB LYS A 11 22.267 2.878 -5.106 1.00 23.20 C ATOM 162 CG LYS A 11 22.296 4.123 -5.971 1.00 2.32 C ATOM 163 CD LYS A 11 22.366 5.392 -5.140 1.00 4.12 C ATOM 164 CE LYS A 11 22.562 6.614 -6.016 1.00 32.52 C ATOM 165 NZ LYS A 11 23.823 6.538 -6.789 1.00 4.23 N ATOM 0 H LYS A 11 21.713 0.804 -3.805 1.00 62.43 H new ATOM 0 HA LYS A 11 20.986 3.641 -3.543 1.00 71.10 H new ATOM 0 HB2 LYS A 11 23.180 2.851 -4.511 1.00 23.20 H new ATOM 0 HB3 LYS A 11 22.286 2.005 -5.759 1.00 23.20 H new ATOM 0 HG2 LYS A 11 23.156 4.080 -6.640 1.00 2.32 H new ATOM 0 HG3 LYS A 11 21.405 4.149 -6.598 1.00 2.32 H new ATOM 0 HD2 LYS A 11 21.449 5.501 -4.560 1.00 4.12 H new ATOM 0 HD3 LYS A 11 23.187 5.318 -4.427 1.00 4.12 H new ATOM 0 HE2 LYS A 11 21.720 6.709 -6.702 1.00 32.52 H new ATOM 0 HE3 LYS A 11 22.570 7.510 -5.395 1.00 32.52 H new ATOM 0 HZ1 LYS A 11 24.308 7.458 -6.754 1.00 4.23 H new ATOM 0 HZ2 LYS A 11 24.438 5.807 -6.379 1.00 4.23 H new ATOM 0 HZ3 LYS A 11 23.610 6.296 -7.778 1.00 4.23 H new ATOM 179 N LYS A 12 19.299 1.392 -5.131 1.00 34.32 N ATOM 180 CA LYS A 12 18.101 1.153 -5.939 1.00 22.23 C ATOM 181 C LYS A 12 16.976 0.736 -5.026 1.00 14.52 C ATOM 182 O LYS A 12 15.873 1.289 -5.059 1.00 13.12 O ATOM 183 CB LYS A 12 18.343 0.068 -6.999 1.00 4.43 C ATOM 184 CG LYS A 12 19.626 0.245 -7.792 1.00 30.33 C ATOM 185 CD LYS A 12 19.648 -0.632 -9.034 1.00 72.54 C ATOM 186 CE LYS A 12 20.936 -0.451 -9.809 1.00 23.35 C ATOM 187 NZ LYS A 12 20.992 -1.283 -11.028 1.00 32.52 N ATOM 0 H LYS A 12 19.716 0.554 -4.726 1.00 34.32 H new ATOM 0 HA LYS A 12 17.844 2.073 -6.463 1.00 22.23 H new ATOM 0 HB2 LYS A 12 18.364 -0.905 -6.508 1.00 4.43 H new ATOM 0 HB3 LYS A 12 17.501 0.058 -7.691 1.00 4.43 H new ATOM 0 HG2 LYS A 12 19.732 1.290 -8.083 1.00 30.33 H new ATOM 0 HG3 LYS A 12 20.480 0.002 -7.160 1.00 30.33 H new ATOM 0 HD2 LYS A 12 19.537 -1.677 -8.746 1.00 72.54 H new ATOM 0 HD3 LYS A 12 18.799 -0.385 -9.672 1.00 72.54 H new ATOM 0 HE2 LYS A 12 21.044 0.598 -10.085 1.00 23.35 H new ATOM 0 HE3 LYS A 12 21.780 -0.700 -9.166 1.00 23.35 H new ATOM 0 HZ1 LYS A 12 21.894 -1.119 -11.519 1.00 32.52 H new ATOM 0 HZ2 LYS A 12 20.917 -2.287 -10.767 1.00 32.52 H new ATOM 0 HZ3 LYS A 12 20.204 -1.029 -11.658 1.00 32.52 H new ATOM 201 N GLU A 13 17.268 -0.227 -4.206 1.00 41.11 N ATOM 202 CA GLU A 13 16.378 -0.674 -3.213 1.00 61.13 C ATOM 203 C GLU A 13 16.719 -0.038 -1.901 1.00 40.45 C ATOM 204 O GLU A 13 17.701 0.701 -1.802 1.00 34.42 O ATOM 205 CB GLU A 13 16.419 -2.179 -3.061 1.00 15.13 C ATOM 206 CG GLU A 13 15.324 -2.862 -3.833 1.00 74.04 C ATOM 207 CD GLU A 13 14.026 -2.162 -3.666 1.00 54.33 C ATOM 208 OE1 GLU A 13 13.790 -1.526 -2.594 1.00 1.30 O ATOM 209 OE2 GLU A 13 13.245 -2.189 -4.622 1.00 32.11 O ATOM 0 H GLU A 13 18.157 -0.727 -4.220 1.00 41.11 H new ATOM 0 HA GLU A 13 15.372 -0.388 -3.520 1.00 61.13 H new ATOM 0 HB2 GLU A 13 17.386 -2.550 -3.401 1.00 15.13 H new ATOM 0 HB3 GLU A 13 16.332 -2.438 -2.006 1.00 15.13 H new ATOM 0 HG2 GLU A 13 15.588 -2.895 -4.890 1.00 74.04 H new ATOM 0 HG3 GLU A 13 15.228 -3.894 -3.496 1.00 74.04 H new ATOM 216 N GLY A 14 15.938 -0.279 -0.916 1.00 11.24 N ATOM 217 CA GLY A 14 16.279 0.249 0.386 1.00 62.05 C ATOM 218 C GLY A 14 15.081 0.505 1.200 1.00 61.21 C ATOM 219 O GLY A 14 14.814 1.645 1.586 1.00 41.30 O ATOM 0 H GLY A 14 15.076 -0.822 -0.963 1.00 11.24 H new ATOM 0 HA2 GLY A 14 16.928 -0.456 0.906 1.00 62.05 H new ATOM 0 HA3 GLY A 14 16.843 1.174 0.267 1.00 62.05 H new ATOM 223 N LYS A 15 14.389 -0.562 1.494 1.00 52.01 N ATOM 224 CA LYS A 15 13.084 -0.545 2.161 1.00 64.34 C ATOM 225 C LYS A 15 12.505 -1.957 2.074 1.00 43.11 C ATOM 226 O LYS A 15 13.108 -2.801 1.399 1.00 1.31 O ATOM 227 CB LYS A 15 12.116 0.490 1.489 1.00 21.42 C ATOM 228 CG LYS A 15 11.862 0.277 0.000 1.00 21.13 C ATOM 229 CD LYS A 15 10.942 1.342 -0.638 1.00 50.34 C ATOM 230 CE LYS A 15 9.450 1.221 -0.249 1.00 33.42 C ATOM 231 NZ LYS A 15 9.165 1.521 1.173 1.00 32.22 N ATOM 0 H LYS A 15 14.714 -1.504 1.276 1.00 52.01 H new ATOM 0 HA LYS A 15 13.201 -0.240 3.201 1.00 64.34 H new ATOM 0 HB2 LYS A 15 11.160 0.460 2.011 1.00 21.42 H new ATOM 0 HB3 LYS A 15 12.525 1.490 1.631 1.00 21.42 H new ATOM 0 HG2 LYS A 15 12.817 0.275 -0.525 1.00 21.13 H new ATOM 0 HG3 LYS A 15 11.417 -0.707 -0.145 1.00 21.13 H new ATOM 0 HD2 LYS A 15 11.300 2.331 -0.351 1.00 50.34 H new ATOM 0 HD3 LYS A 15 11.028 1.274 -1.723 1.00 50.34 H new ATOM 0 HE2 LYS A 15 8.867 1.897 -0.875 1.00 33.42 H new ATOM 0 HE3 LYS A 15 9.110 0.209 -0.470 1.00 33.42 H new ATOM 0 HZ1 LYS A 15 8.256 2.021 1.247 1.00 32.22 H new ATOM 0 HZ2 LYS A 15 9.117 0.633 1.712 1.00 32.22 H new ATOM 0 HZ3 LYS A 15 9.922 2.120 1.560 1.00 32.22 H new ATOM 245 N PRO A 16 11.385 -2.274 2.786 1.00 13.03 N ATOM 246 CA PRO A 16 10.745 -3.585 2.677 1.00 70.21 C ATOM 247 C PRO A 16 10.200 -3.774 1.294 1.00 62.42 C ATOM 248 O PRO A 16 9.328 -3.020 0.857 1.00 73.42 O ATOM 249 CB PRO A 16 9.595 -3.544 3.688 1.00 3.31 C ATOM 250 CG PRO A 16 9.852 -2.353 4.544 1.00 11.23 C ATOM 251 CD PRO A 16 10.670 -1.401 3.732 1.00 61.04 C ATOM 0 HA PRO A 16 11.440 -4.402 2.870 1.00 70.21 H new ATOM 0 HB2 PRO A 16 8.633 -3.463 3.183 1.00 3.31 H new ATOM 0 HB3 PRO A 16 9.566 -4.456 4.285 1.00 3.31 H new ATOM 0 HG2 PRO A 16 8.915 -1.890 4.853 1.00 11.23 H new ATOM 0 HG3 PRO A 16 10.381 -2.638 5.453 1.00 11.23 H new ATOM 0 HD2 PRO A 16 10.043 -0.676 3.213 1.00 61.04 H new ATOM 0 HD3 PRO A 16 11.362 -0.835 4.356 1.00 61.04 H new ATOM 259 N CYS A 17 10.721 -4.738 0.605 1.00 63.51 N ATOM 260 CA CYS A 17 10.345 -4.975 -0.739 1.00 31.11 C ATOM 261 C CYS A 17 10.126 -6.456 -1.024 1.00 73.31 C ATOM 262 O CYS A 17 10.017 -7.281 -0.080 1.00 15.15 O ATOM 263 CB CYS A 17 11.364 -4.328 -1.669 1.00 33.03 C ATOM 264 SG CYS A 17 11.338 -2.538 -1.567 1.00 23.35 S ATOM 0 H CYS A 17 11.423 -5.383 0.967 1.00 63.51 H new ATOM 0 HA CYS A 17 9.377 -4.510 -0.925 1.00 31.11 H new ATOM 0 HB2 CYS A 17 12.362 -4.689 -1.419 1.00 33.03 H new ATOM 0 HB3 CYS A 17 11.162 -4.634 -2.695 1.00 33.03 H new ATOM 0 HG CYS A 17 10.515 -2.065 -2.455 1.00 23.35 H new ATOM 270 N LYS A 18 10.035 -6.764 -2.311 1.00 73.42 N ATOM 271 CA LYS A 18 9.677 -8.083 -2.842 1.00 0.43 C ATOM 272 C LYS A 18 10.891 -8.940 -3.236 1.00 43.23 C ATOM 273 O LYS A 18 11.407 -8.813 -4.337 1.00 44.23 O ATOM 274 CB LYS A 18 8.718 -7.910 -4.043 1.00 11.23 C ATOM 275 CG LYS A 18 8.837 -6.565 -4.777 1.00 74.12 C ATOM 276 CD LYS A 18 10.230 -6.315 -5.347 1.00 4.32 C ATOM 277 CE LYS A 18 10.417 -4.895 -5.850 1.00 21.13 C ATOM 278 NZ LYS A 18 9.538 -4.628 -7.016 1.00 52.12 N ATOM 0 H LYS A 18 10.214 -6.080 -3.046 1.00 73.42 H new ATOM 0 HA LYS A 18 9.181 -8.627 -2.038 1.00 0.43 H new ATOM 0 HB2 LYS A 18 8.903 -8.714 -4.756 1.00 11.23 H new ATOM 0 HB3 LYS A 18 7.693 -8.026 -3.691 1.00 11.23 H new ATOM 0 HG2 LYS A 18 8.109 -6.535 -5.587 1.00 74.12 H new ATOM 0 HG3 LYS A 18 8.582 -5.759 -4.089 1.00 74.12 H new ATOM 0 HD2 LYS A 18 10.974 -6.524 -4.578 1.00 4.32 H new ATOM 0 HD3 LYS A 18 10.413 -7.012 -6.165 1.00 4.32 H new ATOM 0 HE2 LYS A 18 10.193 -4.189 -5.051 1.00 21.13 H new ATOM 0 HE3 LYS A 18 11.458 -4.738 -6.131 1.00 21.13 H new ATOM 0 HZ1 LYS A 18 9.958 -3.879 -7.603 1.00 52.12 H new ATOM 0 HZ2 LYS A 18 9.438 -5.495 -7.581 1.00 52.12 H new ATOM 0 HZ3 LYS A 18 8.602 -4.323 -6.682 1.00 52.12 H new ATOM 292 N PRO A 19 11.366 -9.822 -2.352 1.00 1.23 N ATOM 293 CA PRO A 19 12.560 -10.664 -2.595 1.00 61.14 C ATOM 294 C PRO A 19 12.314 -11.801 -3.596 1.00 24.14 C ATOM 295 O PRO A 19 12.705 -12.951 -3.361 1.00 62.31 O ATOM 296 CB PRO A 19 12.842 -11.261 -1.222 1.00 51.34 C ATOM 297 CG PRO A 19 12.006 -10.499 -0.272 1.00 13.31 C ATOM 298 CD PRO A 19 10.807 -10.090 -1.040 1.00 61.13 C ATOM 0 HA PRO A 19 13.372 -10.077 -3.024 1.00 61.14 H new ATOM 0 HB2 PRO A 19 12.593 -12.322 -1.198 1.00 51.34 H new ATOM 0 HB3 PRO A 19 13.899 -11.176 -0.968 1.00 51.34 H new ATOM 0 HG2 PRO A 19 11.732 -11.111 0.588 1.00 13.31 H new ATOM 0 HG3 PRO A 19 12.541 -9.631 0.112 1.00 13.31 H new ATOM 0 HD2 PRO A 19 10.054 -10.877 -1.070 1.00 61.13 H new ATOM 0 HD3 PRO A 19 10.329 -9.209 -0.612 1.00 61.13 H new ATOM 306 N LYS A 20 11.723 -11.461 -4.708 1.00 43.44 N ATOM 307 CA LYS A 20 11.436 -12.388 -5.772 1.00 3.42 C ATOM 308 C LYS A 20 12.746 -12.820 -6.417 1.00 45.43 C ATOM 309 O LYS A 20 13.333 -12.092 -7.219 1.00 50.21 O ATOM 310 CB LYS A 20 10.524 -11.715 -6.800 1.00 10.41 C ATOM 311 CG LYS A 20 9.194 -11.242 -6.216 1.00 25.01 C ATOM 312 CD LYS A 20 8.391 -10.396 -7.200 1.00 3.12 C ATOM 313 CE LYS A 20 8.047 -11.158 -8.466 1.00 74.11 C ATOM 314 NZ LYS A 20 7.226 -10.346 -9.384 1.00 12.04 N ATOM 0 H LYS A 20 11.419 -10.508 -4.906 1.00 43.44 H new ATOM 0 HA LYS A 20 10.926 -13.268 -5.380 1.00 3.42 H new ATOM 0 HB2 LYS A 20 11.046 -10.862 -7.233 1.00 10.41 H new ATOM 0 HB3 LYS A 20 10.327 -12.414 -7.612 1.00 10.41 H new ATOM 0 HG2 LYS A 20 8.602 -12.108 -5.920 1.00 25.01 H new ATOM 0 HG3 LYS A 20 9.383 -10.661 -5.313 1.00 25.01 H new ATOM 0 HD2 LYS A 20 7.472 -10.059 -6.720 1.00 3.12 H new ATOM 0 HD3 LYS A 20 8.961 -9.504 -7.459 1.00 3.12 H new ATOM 0 HE2 LYS A 20 8.965 -11.461 -8.970 1.00 74.11 H new ATOM 0 HE3 LYS A 20 7.510 -12.070 -8.207 1.00 74.11 H new ATOM 0 HZ1 LYS A 20 7.010 -10.899 -10.238 1.00 12.04 H new ATOM 0 HZ2 LYS A 20 6.339 -10.078 -8.912 1.00 12.04 H new ATOM 0 HZ3 LYS A 20 7.749 -9.488 -9.650 1.00 12.04 H new ATOM 328 N GLY A 21 13.221 -13.959 -6.017 1.00 40.32 N ATOM 329 CA GLY A 21 14.471 -14.453 -6.502 1.00 3.11 C ATOM 330 C GLY A 21 15.362 -14.876 -5.363 1.00 41.33 C ATOM 331 O GLY A 21 16.378 -15.554 -5.570 1.00 65.54 O ATOM 0 H GLY A 21 12.754 -14.570 -5.347 1.00 40.32 H new ATOM 0 HA2 GLY A 21 14.298 -15.299 -7.167 1.00 3.11 H new ATOM 0 HA3 GLY A 21 14.968 -13.681 -7.090 1.00 3.11 H new ATOM 335 N GLU A 22 14.996 -14.479 -4.157 1.00 55.05 N ATOM 336 CA GLU A 22 15.747 -14.844 -2.984 1.00 11.53 C ATOM 337 C GLU A 22 15.340 -16.186 -2.447 1.00 74.40 C ATOM 338 O GLU A 22 14.256 -16.679 -2.741 1.00 34.14 O ATOM 339 CB GLU A 22 15.661 -13.781 -1.926 1.00 23.21 C ATOM 340 CG GLU A 22 16.548 -12.600 -2.211 1.00 70.41 C ATOM 341 CD GLU A 22 17.992 -13.018 -2.254 1.00 2.33 C ATOM 342 OE1 GLU A 22 18.629 -13.116 -1.185 1.00 75.12 O ATOM 343 OE2 GLU A 22 18.529 -13.260 -3.351 1.00 65.55 O ATOM 0 H GLU A 22 14.177 -13.900 -3.971 1.00 55.05 H new ATOM 0 HA GLU A 22 16.791 -14.927 -3.288 1.00 11.53 H new ATOM 0 HB2 GLU A 22 14.629 -13.442 -1.842 1.00 23.21 H new ATOM 0 HB3 GLU A 22 15.935 -14.211 -0.963 1.00 23.21 H new ATOM 0 HG2 GLU A 22 16.266 -12.149 -3.162 1.00 70.41 H new ATOM 0 HG3 GLU A 22 16.407 -11.839 -1.443 1.00 70.41 H new ATOM 350 N LYS A 23 16.212 -16.758 -1.648 1.00 61.32 N ATOM 351 CA LYS A 23 16.033 -18.104 -1.148 1.00 74.40 C ATOM 352 C LYS A 23 15.412 -18.086 0.246 1.00 71.23 C ATOM 353 O LYS A 23 14.507 -18.858 0.546 1.00 11.30 O ATOM 354 CB LYS A 23 17.392 -18.813 -1.128 1.00 15.24 C ATOM 355 CG LYS A 23 18.149 -18.683 -2.446 1.00 42.53 C ATOM 356 CD LYS A 23 19.465 -19.440 -2.432 1.00 13.22 C ATOM 357 CE LYS A 23 20.282 -19.152 -3.691 1.00 33.43 C ATOM 358 NZ LYS A 23 19.534 -19.443 -4.939 1.00 1.22 N ATOM 0 H LYS A 23 17.066 -16.304 -1.326 1.00 61.32 H new ATOM 0 HA LYS A 23 15.352 -18.646 -1.804 1.00 74.40 H new ATOM 0 HB2 LYS A 23 18.000 -18.400 -0.323 1.00 15.24 H new ATOM 0 HB3 LYS A 23 17.242 -19.869 -0.904 1.00 15.24 H new ATOM 0 HG2 LYS A 23 17.526 -19.057 -3.259 1.00 42.53 H new ATOM 0 HG3 LYS A 23 18.341 -17.630 -2.650 1.00 42.53 H new ATOM 0 HD2 LYS A 23 20.040 -19.158 -1.550 1.00 13.22 H new ATOM 0 HD3 LYS A 23 19.271 -20.510 -2.358 1.00 13.22 H new ATOM 0 HE2 LYS A 23 20.586 -18.105 -3.690 1.00 33.43 H new ATOM 0 HE3 LYS A 23 21.194 -19.749 -3.672 1.00 33.43 H new ATOM 0 HZ1 LYS A 23 20.170 -19.344 -5.756 1.00 1.22 H new ATOM 0 HZ2 LYS A 23 19.164 -20.414 -4.903 1.00 1.22 H new ATOM 0 HZ3 LYS A 23 18.743 -18.774 -5.034 1.00 1.22 H new ATOM 372 N LYS A 24 15.898 -17.205 1.087 1.00 10.33 N ATOM 373 CA LYS A 24 15.390 -17.081 2.438 1.00 2.43 C ATOM 374 C LYS A 24 14.349 -15.986 2.493 1.00 41.10 C ATOM 375 O LYS A 24 13.260 -16.158 3.053 1.00 33.00 O ATOM 376 CB LYS A 24 16.528 -16.728 3.377 1.00 2.54 C ATOM 377 CG LYS A 24 16.128 -16.666 4.835 1.00 35.04 C ATOM 378 CD LYS A 24 17.239 -16.133 5.739 1.00 14.32 C ATOM 379 CE LYS A 24 18.486 -17.041 5.841 1.00 2.11 C ATOM 380 NZ LYS A 24 19.353 -17.047 4.627 1.00 73.33 N ATOM 0 H LYS A 24 16.652 -16.556 0.859 1.00 10.33 H new ATOM 0 HA LYS A 24 14.942 -18.028 2.739 1.00 2.43 H new ATOM 0 HB2 LYS A 24 17.323 -17.464 3.260 1.00 2.54 H new ATOM 0 HB3 LYS A 24 16.941 -15.763 3.083 1.00 2.54 H new ATOM 0 HG2 LYS A 24 15.248 -16.031 4.938 1.00 35.04 H new ATOM 0 HG3 LYS A 24 15.842 -17.663 5.170 1.00 35.04 H new ATOM 0 HD2 LYS A 24 17.549 -15.155 5.371 1.00 14.32 H new ATOM 0 HD3 LYS A 24 16.833 -15.984 6.740 1.00 14.32 H new ATOM 0 HE2 LYS A 24 19.083 -16.721 6.695 1.00 2.11 H new ATOM 0 HE3 LYS A 24 18.160 -18.061 6.043 1.00 2.11 H new ATOM 0 HZ1 LYS A 24 19.226 -17.943 4.114 1.00 73.33 H new ATOM 0 HZ2 LYS A 24 19.089 -16.254 4.008 1.00 73.33 H new ATOM 0 HZ3 LYS A 24 20.349 -16.948 4.911 1.00 73.33 H new ATOM 394 N CYS A 25 14.699 -14.873 1.900 1.00 52.35 N ATOM 395 CA CYS A 25 13.897 -13.681 1.885 1.00 34.13 C ATOM 396 C CYS A 25 12.533 -13.953 1.212 1.00 61.35 C ATOM 397 O CYS A 25 12.473 -14.374 0.052 1.00 25.42 O ATOM 398 CB CYS A 25 14.700 -12.620 1.151 1.00 5.51 C ATOM 399 SG CYS A 25 16.458 -12.696 1.546 1.00 52.23 S ATOM 0 H CYS A 25 15.581 -14.771 1.398 1.00 52.35 H new ATOM 0 HA CYS A 25 13.670 -13.339 2.895 1.00 34.13 H new ATOM 0 HB2 CYS A 25 14.566 -12.745 0.077 1.00 5.51 H new ATOM 0 HB3 CYS A 25 14.315 -11.633 1.408 1.00 5.51 H new ATOM 0 HG CYS A 25 16.956 -11.495 1.543 1.00 52.23 H new ATOM 405 N THR A 26 11.459 -13.745 1.960 1.00 4.32 N ATOM 406 CA THR A 26 10.120 -14.059 1.488 1.00 22.13 C ATOM 407 C THR A 26 9.334 -12.841 0.935 1.00 42.02 C ATOM 408 O THR A 26 9.136 -12.729 -0.276 1.00 32.24 O ATOM 409 CB THR A 26 9.304 -14.880 2.553 1.00 14.12 C ATOM 410 OG1 THR A 26 7.928 -15.019 2.178 1.00 30.12 O ATOM 411 CG2 THR A 26 9.408 -14.294 3.960 1.00 33.33 C ATOM 0 H THR A 26 11.491 -13.357 2.903 1.00 4.32 H new ATOM 0 HA THR A 26 10.261 -14.703 0.620 1.00 22.13 H new ATOM 0 HB THR A 26 9.761 -15.869 2.575 1.00 14.12 H new ATOM 0 HG1 THR A 26 7.453 -15.536 2.862 1.00 30.12 H new ATOM 0 HG21 THR A 26 8.825 -14.902 4.651 1.00 33.33 H new ATOM 0 HG22 THR A 26 10.452 -14.286 4.275 1.00 33.33 H new ATOM 0 HG23 THR A 26 9.022 -13.275 3.959 1.00 33.33 H new ATOM 419 N GLY A 27 8.913 -11.938 1.795 1.00 34.51 N ATOM 420 CA GLY A 27 8.133 -10.805 1.373 1.00 35.40 C ATOM 421 C GLY A 27 7.999 -9.849 2.506 1.00 60.14 C ATOM 422 O GLY A 27 7.972 -10.281 3.656 1.00 52.24 O ATOM 0 H GLY A 27 9.102 -11.972 2.797 1.00 34.51 H new ATOM 0 HA2 GLY A 27 8.611 -10.316 0.524 1.00 35.40 H new ATOM 0 HA3 GLY A 27 7.148 -11.131 1.039 1.00 35.40 H new ATOM 426 N GLY A 28 7.929 -8.566 2.209 1.00 72.21 N ATOM 427 CA GLY A 28 7.900 -7.573 3.262 1.00 13.45 C ATOM 428 C GLY A 28 9.226 -7.560 3.976 1.00 2.44 C ATOM 429 O GLY A 28 9.300 -7.486 5.210 1.00 43.35 O ATOM 0 H GLY A 28 7.892 -8.191 1.261 1.00 72.21 H new ATOM 0 HA2 GLY A 28 7.691 -6.589 2.843 1.00 13.45 H new ATOM 0 HA3 GLY A 28 7.098 -7.797 3.966 1.00 13.45 H new ATOM 433 N TRP A 29 10.270 -7.677 3.199 1.00 2.52 N ATOM 434 CA TRP A 29 11.612 -7.754 3.707 1.00 73.21 C ATOM 435 C TRP A 29 12.421 -6.604 3.165 1.00 62.13 C ATOM 436 O TRP A 29 12.471 -6.386 1.963 1.00 51.02 O ATOM 437 CB TRP A 29 12.236 -9.110 3.347 1.00 3.23 C ATOM 438 CG TRP A 29 11.901 -10.261 4.307 1.00 63.03 C ATOM 439 CD1 TRP A 29 10.712 -10.510 4.904 1.00 72.10 C ATOM 440 CD2 TRP A 29 12.780 -11.314 4.762 1.00 3.51 C ATOM 441 NE1 TRP A 29 10.782 -11.639 5.676 1.00 43.22 N ATOM 442 CE2 TRP A 29 12.035 -12.148 5.610 1.00 44.23 C ATOM 443 CE3 TRP A 29 14.104 -11.629 4.534 1.00 71.42 C ATOM 444 CZ2 TRP A 29 12.577 -13.274 6.225 1.00 50.12 C ATOM 445 CZ3 TRP A 29 14.650 -12.744 5.143 1.00 44.53 C ATOM 446 CH2 TRP A 29 13.885 -13.555 5.978 1.00 30.21 C ATOM 0 H TRP A 29 10.210 -7.722 2.182 1.00 2.52 H new ATOM 0 HA TRP A 29 11.601 -7.678 4.794 1.00 73.21 H new ATOM 0 HB2 TRP A 29 11.909 -9.387 2.345 1.00 3.23 H new ATOM 0 HB3 TRP A 29 13.319 -8.994 3.308 1.00 3.23 H new ATOM 0 HD1 TRP A 29 9.828 -9.901 4.787 1.00 72.10 H new ATOM 0 HE1 TRP A 29 10.012 -12.034 6.216 1.00 43.22 H new ATOM 0 HE3 TRP A 29 14.708 -11.011 3.886 1.00 71.42 H new ATOM 0 HZ2 TRP A 29 11.982 -13.900 6.873 1.00 50.12 H new ATOM 0 HZ3 TRP A 29 15.687 -12.990 4.968 1.00 44.53 H new ATOM 0 HH2 TRP A 29 14.338 -14.421 6.437 1.00 30.21 H new ATOM 457 N ARG A 30 13.006 -5.866 4.060 1.00 24.43 N ATOM 458 CA ARG A 30 13.759 -4.669 3.752 1.00 33.13 C ATOM 459 C ARG A 30 15.070 -4.987 3.104 1.00 62.31 C ATOM 460 O ARG A 30 15.852 -5.727 3.665 1.00 5.21 O ATOM 461 CB ARG A 30 14.108 -3.927 5.043 1.00 53.43 C ATOM 462 CG ARG A 30 12.966 -3.412 5.905 1.00 21.21 C ATOM 463 CD ARG A 30 13.553 -2.961 7.218 1.00 72.45 C ATOM 464 NE ARG A 30 12.619 -2.278 8.099 1.00 24.24 N ATOM 465 CZ ARG A 30 12.525 -2.510 9.419 1.00 13.14 C ATOM 466 NH1 ARG A 30 13.152 -3.551 9.962 1.00 2.12 N ATOM 467 NH2 ARG A 30 11.778 -1.717 10.183 1.00 40.54 N ATOM 0 H ARG A 30 12.977 -6.079 5.057 1.00 24.43 H new ATOM 0 HA ARG A 30 13.134 -4.076 3.084 1.00 33.13 H new ATOM 0 HB2 ARG A 30 14.715 -4.593 5.657 1.00 53.43 H new ATOM 0 HB3 ARG A 30 14.736 -3.076 4.779 1.00 53.43 H new ATOM 0 HG2 ARG A 30 12.455 -2.586 5.410 1.00 21.21 H new ATOM 0 HG3 ARG A 30 12.225 -4.195 6.066 1.00 21.21 H new ATOM 0 HD2 ARG A 30 13.953 -3.831 7.739 1.00 72.45 H new ATOM 0 HD3 ARG A 30 14.393 -2.296 7.016 1.00 72.45 H new ATOM 0 HE ARG A 30 11.997 -1.580 7.690 1.00 24.24 H new ATOM 0 HH11 ARG A 30 13.706 -4.175 9.376 1.00 2.12 H new ATOM 0 HH12 ARG A 30 13.079 -3.724 10.964 1.00 2.12 H new ATOM 0 HH21 ARG A 30 11.276 -0.933 9.767 1.00 40.54 H new ATOM 0 HH22 ARG A 30 11.707 -1.894 11.185 1.00 40.54 H new ATOM 481 N CYS A 31 15.316 -4.458 1.939 1.00 23.23 N ATOM 482 CA CYS A 31 16.665 -4.455 1.457 1.00 23.41 C ATOM 483 C CYS A 31 17.357 -3.428 2.290 1.00 73.44 C ATOM 484 O CYS A 31 17.035 -2.209 2.188 1.00 64.41 O ATOM 485 CB CYS A 31 16.778 -4.086 -0.013 1.00 71.24 C ATOM 486 SG CYS A 31 16.095 -5.290 -1.131 1.00 33.13 S ATOM 0 H CYS A 31 14.622 -4.035 1.322 1.00 23.23 H new ATOM 0 HA CYS A 31 17.098 -5.452 1.535 1.00 23.41 H new ATOM 0 HB2 CYS A 31 16.275 -3.132 -0.175 1.00 71.24 H new ATOM 0 HB3 CYS A 31 17.830 -3.937 -0.257 1.00 71.24 H new ATOM 0 HG CYS A 31 16.865 -6.337 -1.165 1.00 33.13 H new ATOM 492 N LYS A 32 18.188 -3.906 3.182 1.00 44.11 N ATOM 493 CA LYS A 32 18.866 -3.084 4.116 1.00 42.13 C ATOM 494 C LYS A 32 20.343 -3.367 4.023 1.00 54.12 C ATOM 495 O LYS A 32 20.803 -4.415 4.466 1.00 44.23 O ATOM 496 CB LYS A 32 18.343 -3.369 5.540 1.00 62.54 C ATOM 497 CG LYS A 32 18.865 -2.446 6.658 1.00 71.30 C ATOM 498 CD LYS A 32 18.107 -1.102 6.778 1.00 42.22 C ATOM 499 CE LYS A 32 18.258 -0.176 5.571 1.00 75.11 C ATOM 500 NZ LYS A 32 17.571 1.112 5.791 1.00 74.21 N ATOM 0 H LYS A 32 18.407 -4.898 3.270 1.00 44.11 H new ATOM 0 HA LYS A 32 18.686 -2.032 3.893 1.00 42.13 H new ATOM 0 HB2 LYS A 32 17.255 -3.305 5.524 1.00 62.54 H new ATOM 0 HB3 LYS A 32 18.598 -4.397 5.798 1.00 62.54 H new ATOM 0 HG2 LYS A 32 18.799 -2.974 7.610 1.00 71.30 H new ATOM 0 HG3 LYS A 32 19.921 -2.240 6.480 1.00 71.30 H new ATOM 0 HD2 LYS A 32 17.048 -1.310 6.930 1.00 42.22 H new ATOM 0 HD3 LYS A 32 18.460 -0.579 7.667 1.00 42.22 H new ATOM 0 HE2 LYS A 32 19.316 0.002 5.378 1.00 75.11 H new ATOM 0 HE3 LYS A 32 17.849 -0.661 4.685 1.00 75.11 H new ATOM 0 HZ1 LYS A 32 17.692 1.717 4.954 1.00 74.21 H new ATOM 0 HZ2 LYS A 32 16.558 0.942 5.951 1.00 74.21 H new ATOM 0 HZ3 LYS A 32 17.979 1.585 6.623 1.00 74.21 H new ATOM 514 N ILE A 33 21.055 -2.455 3.388 1.00 3.24 N ATOM 515 CA ILE A 33 22.501 -2.511 3.214 1.00 33.23 C ATOM 516 C ILE A 33 22.905 -3.687 2.280 1.00 1.21 C ATOM 517 O ILE A 33 23.215 -3.463 1.098 1.00 2.40 O ATOM 518 CB ILE A 33 23.261 -2.563 4.584 1.00 73.02 C ATOM 519 CG1 ILE A 33 22.811 -1.420 5.521 1.00 71.32 C ATOM 520 CG2 ILE A 33 24.763 -2.491 4.381 1.00 65.01 C ATOM 521 CD1 ILE A 33 23.027 -0.018 4.982 1.00 33.34 C ATOM 0 H ILE A 33 20.634 -1.628 2.965 1.00 3.24 H new ATOM 0 HA ILE A 33 22.807 -1.584 2.729 1.00 33.23 H new ATOM 0 HB ILE A 33 23.013 -3.516 5.050 1.00 73.02 H new ATOM 0 HG12 ILE A 33 21.751 -1.548 5.740 1.00 71.32 H new ATOM 0 HG13 ILE A 33 23.346 -1.515 6.466 1.00 71.32 H new ATOM 0 HG21 ILE A 33 25.263 -2.529 5.349 1.00 65.01 H new ATOM 0 HG22 ILE A 33 25.088 -3.334 3.771 1.00 65.01 H new ATOM 0 HG23 ILE A 33 25.018 -1.558 3.877 1.00 65.01 H new ATOM 0 HD11 ILE A 33 22.679 0.711 5.714 1.00 33.34 H new ATOM 0 HD12 ILE A 33 24.089 0.139 4.791 1.00 33.34 H new ATOM 0 HD13 ILE A 33 22.469 0.105 4.054 1.00 33.34 H new ATOM 533 N LYS A 34 22.882 -4.917 2.790 1.00 52.02 N ATOM 534 CA LYS A 34 23.177 -6.116 1.981 1.00 2.12 C ATOM 535 C LYS A 34 22.148 -7.209 2.186 1.00 50.33 C ATOM 536 O LYS A 34 22.024 -8.113 1.345 1.00 30.21 O ATOM 537 CB LYS A 34 24.576 -6.749 2.237 1.00 53.44 C ATOM 538 CG LYS A 34 25.791 -6.140 1.529 1.00 54.12 C ATOM 539 CD LYS A 34 26.180 -4.790 2.067 1.00 64.14 C ATOM 540 CE LYS A 34 27.496 -4.319 1.473 1.00 4.13 C ATOM 541 NZ LYS A 34 27.447 -4.164 0.001 1.00 72.12 N ATOM 0 H LYS A 34 22.661 -5.118 3.765 1.00 52.02 H new ATOM 0 HA LYS A 34 23.153 -5.736 0.960 1.00 2.12 H new ATOM 0 HB2 LYS A 34 24.765 -6.714 3.310 1.00 53.44 H new ATOM 0 HB3 LYS A 34 24.521 -7.801 1.957 1.00 53.44 H new ATOM 0 HG2 LYS A 34 26.638 -6.820 1.626 1.00 54.12 H new ATOM 0 HG3 LYS A 34 25.575 -6.050 0.464 1.00 54.12 H new ATOM 0 HD2 LYS A 34 25.397 -4.066 1.841 1.00 64.14 H new ATOM 0 HD3 LYS A 34 26.265 -4.839 3.153 1.00 64.14 H new ATOM 0 HE2 LYS A 34 27.770 -3.365 1.924 1.00 4.13 H new ATOM 0 HE3 LYS A 34 28.280 -5.031 1.731 1.00 4.13 H new ATOM 0 HZ1 LYS A 34 28.345 -3.761 -0.336 1.00 72.12 H new ATOM 0 HZ2 LYS A 34 27.297 -5.093 -0.441 1.00 72.12 H new ATOM 0 HZ3 LYS A 34 26.664 -3.529 -0.255 1.00 72.12 H new ATOM 555 N LEU A 35 21.417 -7.171 3.273 1.00 54.14 N ATOM 556 CA LEU A 35 20.518 -8.271 3.549 1.00 24.30 C ATOM 557 C LEU A 35 19.083 -7.876 3.392 1.00 22.32 C ATOM 558 O LEU A 35 18.742 -6.684 3.365 1.00 15.24 O ATOM 559 CB LEU A 35 20.716 -8.884 4.965 1.00 72.34 C ATOM 560 CG LEU A 35 20.160 -8.105 6.192 1.00 34.23 C ATOM 561 CD1 LEU A 35 20.171 -8.991 7.420 1.00 4.41 C ATOM 562 CD2 LEU A 35 20.964 -6.853 6.483 1.00 33.32 C ATOM 0 H LEU A 35 21.422 -6.419 3.962 1.00 54.14 H new ATOM 0 HA LEU A 35 20.771 -9.030 2.809 1.00 24.30 H new ATOM 0 HB2 LEU A 35 20.259 -9.874 4.965 1.00 72.34 H new ATOM 0 HB3 LEU A 35 21.786 -9.026 5.119 1.00 72.34 H new ATOM 0 HG LEU A 35 19.140 -7.809 5.948 1.00 34.23 H new ATOM 0 HD11 LEU A 35 19.780 -8.436 8.273 1.00 4.41 H new ATOM 0 HD12 LEU A 35 19.549 -9.868 7.242 1.00 4.41 H new ATOM 0 HD13 LEU A 35 21.192 -9.308 7.631 1.00 4.41 H new ATOM 0 HD21 LEU A 35 20.540 -6.341 7.347 1.00 33.32 H new ATOM 0 HD22 LEU A 35 21.998 -7.125 6.694 1.00 33.32 H new ATOM 0 HD23 LEU A 35 20.932 -6.191 5.618 1.00 33.32 H new ATOM 574 N CYS A 36 18.253 -8.872 3.254 1.00 53.42 N ATOM 575 CA CYS A 36 16.850 -8.683 3.305 1.00 14.20 C ATOM 576 C CYS A 36 16.484 -8.852 4.778 1.00 5.04 C ATOM 577 O CYS A 36 16.692 -9.928 5.360 1.00 21.11 O ATOM 578 CB CYS A 36 16.131 -9.744 2.496 1.00 54.52 C ATOM 579 SG CYS A 36 16.698 -10.007 0.799 1.00 43.33 S ATOM 0 H CYS A 36 18.543 -9.838 3.103 1.00 53.42 H new ATOM 0 HA CYS A 36 16.566 -7.712 2.899 1.00 14.20 H new ATOM 0 HB2 CYS A 36 16.212 -10.690 3.031 1.00 54.52 H new ATOM 0 HB3 CYS A 36 15.073 -9.486 2.463 1.00 54.52 H new ATOM 0 HG CYS A 36 16.662 -11.276 0.521 1.00 43.33 H new ATOM 585 N LEU A 37 16.033 -7.810 5.374 1.00 73.30 N ATOM 586 CA LEU A 37 15.715 -7.785 6.747 1.00 74.20 C ATOM 587 C LEU A 37 14.206 -7.616 6.923 1.00 0.41 C ATOM 588 O LEU A 37 13.661 -6.569 6.590 1.00 32.43 O ATOM 589 CB LEU A 37 16.463 -6.610 7.370 1.00 15.41 C ATOM 590 CG LEU A 37 16.228 -6.381 8.844 1.00 0.55 C ATOM 591 CD1 LEU A 37 16.816 -7.513 9.677 1.00 73.14 C ATOM 592 CD2 LEU A 37 16.760 -5.029 9.275 1.00 32.30 C ATOM 0 H LEU A 37 15.871 -6.922 4.899 1.00 73.30 H new ATOM 0 HA LEU A 37 16.008 -8.716 7.233 1.00 74.20 H new ATOM 0 HB2 LEU A 37 17.531 -6.760 7.212 1.00 15.41 H new ATOM 0 HB3 LEU A 37 16.186 -5.703 6.833 1.00 15.41 H new ATOM 0 HG LEU A 37 15.152 -6.378 9.019 1.00 0.55 H new ATOM 0 HD11 LEU A 37 16.632 -7.321 10.734 1.00 73.14 H new ATOM 0 HD12 LEU A 37 16.348 -8.455 9.392 1.00 73.14 H new ATOM 0 HD13 LEU A 37 17.890 -7.574 9.501 1.00 73.14 H new ATOM 0 HD21 LEU A 37 16.578 -4.889 10.341 1.00 32.30 H new ATOM 0 HD22 LEU A 37 17.831 -4.981 9.080 1.00 32.30 H new ATOM 0 HD23 LEU A 37 16.254 -4.243 8.714 1.00 32.30 H new ATOM 604 N LYS A 38 13.543 -8.664 7.369 1.00 64.42 N ATOM 605 CA LYS A 38 12.112 -8.660 7.639 1.00 63.13 C ATOM 606 C LYS A 38 11.678 -7.458 8.459 1.00 51.52 C ATOM 607 O LYS A 38 12.297 -7.116 9.480 1.00 72.51 O ATOM 608 CB LYS A 38 11.710 -9.947 8.345 1.00 53.55 C ATOM 609 CG LYS A 38 12.411 -10.201 9.648 1.00 1.21 C ATOM 610 CD LYS A 38 12.078 -11.568 10.140 1.00 44.13 C ATOM 611 CE LYS A 38 12.767 -11.859 11.454 1.00 13.02 C ATOM 612 NZ LYS A 38 12.508 -13.231 11.929 1.00 23.52 N ATOM 0 H LYS A 38 13.989 -9.562 7.559 1.00 64.42 H new ATOM 0 HA LYS A 38 11.604 -8.593 6.677 1.00 63.13 H new ATOM 0 HB2 LYS A 38 10.635 -9.924 8.526 1.00 53.55 H new ATOM 0 HB3 LYS A 38 11.903 -10.786 7.676 1.00 53.55 H new ATOM 0 HG2 LYS A 38 13.489 -10.104 9.517 1.00 1.21 H new ATOM 0 HG3 LYS A 38 12.111 -9.456 10.385 1.00 1.21 H new ATOM 0 HD2 LYS A 38 10.999 -11.660 10.264 1.00 44.13 H new ATOM 0 HD3 LYS A 38 12.378 -12.308 9.398 1.00 44.13 H new ATOM 0 HE2 LYS A 38 13.841 -11.713 11.339 1.00 13.02 H new ATOM 0 HE3 LYS A 38 12.427 -11.146 12.206 1.00 13.02 H new ATOM 0 HZ1 LYS A 38 13.000 -13.384 12.832 1.00 23.52 H new ATOM 0 HZ2 LYS A 38 11.486 -13.364 12.065 1.00 23.52 H new ATOM 0 HZ3 LYS A 38 12.855 -13.913 11.225 1.00 23.52 H new ATOM 626 N ILE A 39 10.663 -6.795 7.999 1.00 22.23 N ATOM 627 CA ILE A 39 10.163 -5.674 8.705 1.00 15.12 C ATOM 628 C ILE A 39 9.149 -6.150 9.748 1.00 41.13 C ATOM 629 O ILE A 39 8.092 -6.710 9.376 1.00 31.21 O ATOM 630 CB ILE A 39 9.596 -4.545 7.777 1.00 64.23 C ATOM 631 CG1 ILE A 39 9.262 -3.309 8.613 1.00 52.44 C ATOM 632 CG2 ILE A 39 8.412 -5.004 6.929 1.00 70.02 C ATOM 633 CD1 ILE A 39 8.621 -2.166 7.857 1.00 45.20 C ATOM 634 OXT ILE A 39 9.421 -6.006 10.952 1.00 0.00 O ATOM 0 H ILE A 39 10.169 -7.017 7.135 1.00 22.23 H new ATOM 0 HA ILE A 39 11.000 -5.197 9.215 1.00 15.12 H new ATOM 0 HB ILE A 39 10.374 -4.284 7.059 1.00 64.23 H new ATOM 0 HG12 ILE A 39 8.594 -3.608 9.421 1.00 52.44 H new ATOM 0 HG13 ILE A 39 10.180 -2.946 9.076 1.00 52.44 H new ATOM 0 HG21 ILE A 39 8.066 -4.177 6.309 1.00 70.02 H new ATOM 0 HG22 ILE A 39 8.721 -5.831 6.290 1.00 70.02 H new ATOM 0 HG23 ILE A 39 7.603 -5.332 7.581 1.00 70.02 H new ATOM 0 HD11 ILE A 39 8.426 -1.341 8.542 1.00 45.20 H new ATOM 0 HD12 ILE A 39 9.293 -1.830 7.067 1.00 45.20 H new ATOM 0 HD13 ILE A 39 7.682 -2.502 7.417 1.00 45.20 H new