USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=14 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 25 CYS SG : rot -167:sc= -3.27! USER MOD Set 1.2: A 36 CYS SG : rot 152:sc= -3.53! USER MOD Set 2.1: A 8 CYS SG : rot 59:sc= -3.87! USER MOD Set 2.2: A 31 CYS SG : rot -108:sc= -8.49! USER MOD Set 3.1: A 4 CYS SG : rot 161:sc= -5.9! USER MOD Set 3.2: A 17 CYS SG : rot 109:sc= -7.6! USER MOD Single : A 1 ILE N :NH3+ -162:sc= -0.111 (180deg=-0.564) USER MOD Single : A 7 SER OG : rot 97:sc= 0.88 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+ -120:sc= 0.0446 (180deg=-0.594) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc=-0.00713 (180deg=-0.0517) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -109:sc= 0.805 (180deg=-0.0347) USER MOD Single : A 34 LYS NZ :NH3+ -172:sc=-0.00161 (180deg=-0.0567) USER MOD Single : A 38 LYS NZ :NH3+ -177:sc= 0.169 (180deg=0.132) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.378 -0.107 -1.502 1.00 13.00 N ATOM 2 CA ILE A 1 1.378 -0.136 -2.570 1.00 1.13 C ATOM 3 C ILE A 1 2.720 -0.529 -1.981 1.00 34.44 C ATOM 4 O ILE A 1 3.161 0.055 -0.990 1.00 0.24 O ATOM 5 CB ILE A 1 1.513 1.250 -3.276 1.00 12.12 C ATOM 6 CG1 ILE A 1 0.140 1.731 -3.780 1.00 14.02 C ATOM 7 CG2 ILE A 1 2.500 1.157 -4.448 1.00 73.24 C ATOM 8 CD1 ILE A 1 0.154 3.114 -4.404 1.00 32.31 C ATOM 0 H1 ILE A 1 -0.575 -0.143 -1.917 1.00 13.00 H new ATOM 0 H2 ILE A 1 0.514 -0.927 -0.877 1.00 13.00 H new ATOM 0 H3 ILE A 1 0.483 0.769 -0.952 1.00 13.00 H new ATOM 0 HA ILE A 1 1.056 -0.863 -3.316 1.00 1.13 H new ATOM 0 HB ILE A 1 1.893 1.971 -2.552 1.00 12.12 H new ATOM 0 HG12 ILE A 1 -0.235 1.018 -4.514 1.00 14.02 H new ATOM 0 HG13 ILE A 1 -0.562 1.729 -2.946 1.00 14.02 H new ATOM 0 HG21 ILE A 1 2.584 2.131 -4.931 1.00 73.24 H new ATOM 0 HG22 ILE A 1 3.478 0.850 -4.077 1.00 73.24 H new ATOM 0 HG23 ILE A 1 2.140 0.424 -5.170 1.00 73.24 H new ATOM 0 HD11 ILE A 1 -0.852 3.375 -4.732 1.00 32.31 H new ATOM 0 HD12 ILE A 1 0.496 3.842 -3.668 1.00 32.31 H new ATOM 0 HD13 ILE A 1 0.828 3.120 -5.261 1.00 32.31 H new ATOM 22 N PHE A 2 3.348 -1.524 -2.575 1.00 60.25 N ATOM 23 CA PHE A 2 4.635 -2.021 -2.132 1.00 20.23 C ATOM 24 C PHE A 2 5.416 -2.400 -3.396 1.00 42.22 C ATOM 25 O PHE A 2 6.065 -3.442 -3.474 1.00 40.01 O ATOM 26 CB PHE A 2 4.394 -3.257 -1.250 1.00 72.33 C ATOM 27 CG PHE A 2 5.475 -3.562 -0.229 1.00 73.23 C ATOM 28 CD1 PHE A 2 5.486 -2.894 0.986 1.00 3.35 C ATOM 29 CD2 PHE A 2 6.442 -4.533 -0.457 1.00 1.10 C ATOM 30 CE1 PHE A 2 6.430 -3.184 1.952 1.00 11.03 C ATOM 31 CE2 PHE A 2 7.394 -4.820 0.515 1.00 14.10 C ATOM 32 CZ PHE A 2 7.381 -4.144 1.715 1.00 1.20 C ATOM 0 H PHE A 2 2.975 -2.015 -3.387 1.00 60.25 H new ATOM 0 HA PHE A 2 5.192 -1.284 -1.553 1.00 20.23 H new ATOM 0 HB2 PHE A 2 3.449 -3.125 -0.722 1.00 72.33 H new ATOM 0 HB3 PHE A 2 4.278 -4.125 -1.898 1.00 72.33 H new ATOM 0 HD1 PHE A 2 4.744 -2.134 1.180 1.00 3.35 H new ATOM 0 HD2 PHE A 2 6.454 -5.068 -1.395 1.00 1.10 H new ATOM 0 HE1 PHE A 2 6.419 -2.655 2.894 1.00 11.03 H new ATOM 0 HE2 PHE A 2 8.145 -5.574 0.329 1.00 14.10 H new ATOM 0 HZ PHE A 2 8.120 -4.370 2.470 1.00 1.20 H new ATOM 42 N GLU A 3 5.320 -1.545 -4.392 1.00 51.01 N ATOM 43 CA GLU A 3 5.968 -1.769 -5.663 1.00 41.45 C ATOM 44 C GLU A 3 7.334 -1.099 -5.659 1.00 44.01 C ATOM 45 O GLU A 3 7.452 0.118 -5.435 1.00 15.34 O ATOM 46 CB GLU A 3 5.102 -1.232 -6.807 1.00 13.15 C ATOM 47 CG GLU A 3 5.645 -1.518 -8.207 1.00 23.30 C ATOM 48 CD GLU A 3 5.740 -2.996 -8.519 1.00 71.43 C ATOM 49 OE1 GLU A 3 4.703 -3.633 -8.779 1.00 44.41 O ATOM 50 OE2 GLU A 3 6.850 -3.552 -8.545 1.00 23.24 O ATOM 0 H GLU A 3 4.790 -0.675 -4.341 1.00 51.01 H new ATOM 0 HA GLU A 3 6.100 -2.840 -5.817 1.00 41.45 H new ATOM 0 HB2 GLU A 3 4.105 -1.664 -6.723 1.00 13.15 H new ATOM 0 HB3 GLU A 3 4.993 -0.154 -6.687 1.00 13.15 H new ATOM 0 HG2 GLU A 3 5.001 -1.038 -8.944 1.00 23.30 H new ATOM 0 HG3 GLU A 3 6.633 -1.068 -8.305 1.00 23.30 H new ATOM 57 N CYS A 4 8.341 -1.892 -5.878 1.00 5.14 N ATOM 58 CA CYS A 4 9.723 -1.478 -5.870 1.00 13.13 C ATOM 59 C CYS A 4 10.551 -2.602 -6.464 1.00 32.30 C ATOM 60 O CYS A 4 9.976 -3.540 -7.026 1.00 74.55 O ATOM 61 CB CYS A 4 10.161 -1.124 -4.434 1.00 31.42 C ATOM 62 SG CYS A 4 9.424 -2.149 -3.139 1.00 35.52 S ATOM 0 H CYS A 4 8.223 -2.886 -6.076 1.00 5.14 H new ATOM 0 HA CYS A 4 9.867 -0.580 -6.471 1.00 13.13 H new ATOM 0 HB2 CYS A 4 11.246 -1.207 -4.370 1.00 31.42 H new ATOM 0 HB3 CYS A 4 9.909 -0.081 -4.239 1.00 31.42 H new ATOM 0 HG CYS A 4 10.136 -2.058 -2.055 1.00 35.52 H new ATOM 68 N VAL A 5 11.843 -2.555 -6.350 1.00 13.34 N ATOM 69 CA VAL A 5 12.671 -3.600 -6.910 1.00 3.54 C ATOM 70 C VAL A 5 13.208 -4.396 -5.756 1.00 60.34 C ATOM 71 O VAL A 5 13.108 -3.956 -4.629 1.00 40.52 O ATOM 72 CB VAL A 5 13.865 -3.037 -7.754 1.00 34.24 C ATOM 73 CG1 VAL A 5 14.911 -2.360 -6.899 1.00 23.24 C ATOM 74 CG2 VAL A 5 14.482 -4.097 -8.665 1.00 24.31 C ATOM 0 H VAL A 5 12.354 -1.810 -5.877 1.00 13.34 H new ATOM 0 HA VAL A 5 12.070 -4.206 -7.588 1.00 3.54 H new ATOM 0 HB VAL A 5 13.441 -2.268 -8.400 1.00 34.24 H new ATOM 0 HG11 VAL A 5 15.715 -1.988 -7.534 1.00 23.24 H new ATOM 0 HG12 VAL A 5 14.458 -1.527 -6.362 1.00 23.24 H new ATOM 0 HG13 VAL A 5 15.315 -3.076 -6.183 1.00 23.24 H new ATOM 0 HG21 VAL A 5 15.305 -3.658 -9.229 1.00 24.31 H new ATOM 0 HG22 VAL A 5 14.856 -4.923 -8.060 1.00 24.31 H new ATOM 0 HG23 VAL A 5 13.725 -4.467 -9.357 1.00 24.31 H new ATOM 84 N PHE A 6 13.689 -5.567 -6.002 1.00 32.20 N ATOM 85 CA PHE A 6 14.341 -6.289 -4.975 1.00 11.14 C ATOM 86 C PHE A 6 15.578 -6.888 -5.544 1.00 12.20 C ATOM 87 O PHE A 6 15.883 -8.064 -5.354 1.00 1.20 O ATOM 88 CB PHE A 6 13.465 -7.346 -4.357 1.00 43.12 C ATOM 89 CG PHE A 6 13.877 -7.715 -2.942 1.00 74.32 C ATOM 90 CD1 PHE A 6 13.399 -6.978 -1.872 1.00 3.52 C ATOM 91 CD2 PHE A 6 14.700 -8.804 -2.681 1.00 33.54 C ATOM 92 CE1 PHE A 6 13.717 -7.314 -0.574 1.00 43.44 C ATOM 93 CE2 PHE A 6 15.033 -9.142 -1.382 1.00 20.21 C ATOM 94 CZ PHE A 6 14.534 -8.398 -0.328 1.00 2.30 C ATOM 0 H PHE A 6 13.641 -6.040 -6.904 1.00 32.20 H new ATOM 0 HA PHE A 6 14.586 -5.600 -4.166 1.00 11.14 H new ATOM 0 HB2 PHE A 6 12.434 -6.994 -4.348 1.00 43.12 H new ATOM 0 HB3 PHE A 6 13.491 -8.240 -4.980 1.00 43.12 H new ATOM 0 HD1 PHE A 6 12.765 -6.124 -2.058 1.00 3.52 H new ATOM 0 HD2 PHE A 6 15.084 -9.393 -3.501 1.00 33.54 H new ATOM 0 HE1 PHE A 6 13.328 -6.731 0.248 1.00 43.44 H new ATOM 0 HE2 PHE A 6 15.681 -9.985 -1.191 1.00 20.21 H new ATOM 0 HZ PHE A 6 14.784 -8.666 0.688 1.00 2.30 H new ATOM 104 N SER A 7 16.314 -6.075 -6.258 1.00 14.04 N ATOM 105 CA SER A 7 17.618 -6.494 -6.720 1.00 31.22 C ATOM 106 C SER A 7 18.597 -6.444 -5.526 1.00 1.12 C ATOM 107 O SER A 7 19.769 -6.776 -5.618 1.00 31.34 O ATOM 108 CB SER A 7 18.057 -5.591 -7.845 1.00 52.41 C ATOM 109 OG SER A 7 18.077 -4.250 -7.410 1.00 2.40 O ATOM 0 H SER A 7 16.040 -5.131 -6.531 1.00 14.04 H new ATOM 0 HA SER A 7 17.593 -7.514 -7.104 1.00 31.22 H new ATOM 0 HB2 SER A 7 19.048 -5.884 -8.191 1.00 52.41 H new ATOM 0 HB3 SER A 7 17.379 -5.697 -8.692 1.00 52.41 H new ATOM 0 HG SER A 7 18.990 -4.003 -7.153 1.00 2.40 H new ATOM 115 N CYS A 8 18.057 -5.941 -4.428 1.00 53.44 N ATOM 116 CA CYS A 8 18.659 -5.856 -3.114 1.00 14.52 C ATOM 117 C CYS A 8 19.962 -5.024 -3.101 1.00 23.15 C ATOM 118 O CYS A 8 20.714 -5.008 -2.128 1.00 54.12 O ATOM 119 CB CYS A 8 18.753 -7.270 -2.458 1.00 22.34 C ATOM 120 SG CYS A 8 19.204 -7.294 -0.694 1.00 24.43 S ATOM 0 H CYS A 8 17.114 -5.553 -4.437 1.00 53.44 H new ATOM 0 HA CYS A 8 17.999 -5.279 -2.466 1.00 14.52 H new ATOM 0 HB2 CYS A 8 17.791 -7.769 -2.575 1.00 22.34 H new ATOM 0 HB3 CYS A 8 19.486 -7.858 -3.010 1.00 22.34 H new ATOM 0 HG CYS A 8 18.332 -6.610 -0.014 1.00 24.43 H new ATOM 126 N ASP A 9 20.189 -4.300 -4.192 1.00 61.31 N ATOM 127 CA ASP A 9 21.266 -3.333 -4.282 1.00 2.01 C ATOM 128 C ASP A 9 20.955 -2.227 -3.349 1.00 31.14 C ATOM 129 O ASP A 9 19.804 -1.892 -3.199 1.00 5.10 O ATOM 130 CB ASP A 9 21.307 -2.714 -5.653 1.00 51.54 C ATOM 131 CG ASP A 9 21.648 -3.658 -6.749 1.00 14.45 C ATOM 132 OD1 ASP A 9 22.838 -3.866 -7.016 1.00 65.14 O ATOM 133 OD2 ASP A 9 20.735 -4.189 -7.373 1.00 63.12 O ATOM 0 H ASP A 9 19.626 -4.371 -5.040 1.00 61.31 H new ATOM 0 HA ASP A 9 22.208 -3.834 -4.059 1.00 2.01 H new ATOM 0 HB2 ASP A 9 20.335 -2.268 -5.865 1.00 51.54 H new ATOM 0 HB3 ASP A 9 22.036 -1.904 -5.650 1.00 51.54 H new ATOM 138 N ILE A 10 21.947 -1.608 -2.790 1.00 14.12 N ATOM 139 CA ILE A 10 21.705 -0.532 -1.844 1.00 74.31 C ATOM 140 C ILE A 10 21.299 0.757 -2.559 1.00 35.23 C ATOM 141 O ILE A 10 20.842 1.706 -1.927 1.00 40.53 O ATOM 142 CB ILE A 10 22.918 -0.259 -0.921 1.00 63.13 C ATOM 143 CG1 ILE A 10 24.149 0.166 -1.741 1.00 1.04 C ATOM 144 CG2 ILE A 10 23.220 -1.498 -0.081 1.00 24.15 C ATOM 145 CD1 ILE A 10 25.334 0.581 -0.905 1.00 62.42 C ATOM 0 H ILE A 10 22.930 -1.817 -2.962 1.00 14.12 H new ATOM 0 HA ILE A 10 20.881 -0.868 -1.215 1.00 74.31 H new ATOM 0 HB ILE A 10 22.670 0.564 -0.251 1.00 63.13 H new ATOM 0 HG12 ILE A 10 24.445 -0.661 -2.386 1.00 1.04 H new ATOM 0 HG13 ILE A 10 23.870 0.994 -2.392 1.00 1.04 H new ATOM 0 HG21 ILE A 10 24.074 -1.299 0.566 1.00 24.15 H new ATOM 0 HG22 ILE A 10 22.351 -1.744 0.530 1.00 24.15 H new ATOM 0 HG23 ILE A 10 23.450 -2.336 -0.739 1.00 24.15 H new ATOM 0 HD11 ILE A 10 26.159 0.865 -1.559 1.00 62.42 H new ATOM 0 HD12 ILE A 10 25.058 1.429 -0.279 1.00 62.42 H new ATOM 0 HD13 ILE A 10 25.643 -0.251 -0.273 1.00 62.42 H new ATOM 157 N LYS A 11 21.499 0.794 -3.871 1.00 72.55 N ATOM 158 CA LYS A 11 21.115 1.949 -4.664 1.00 44.44 C ATOM 159 C LYS A 11 19.849 1.692 -5.490 1.00 14.04 C ATOM 160 O LYS A 11 19.388 2.575 -6.219 1.00 40.22 O ATOM 161 CB LYS A 11 22.255 2.405 -5.577 1.00 2.11 C ATOM 162 CG LYS A 11 23.487 2.908 -4.847 1.00 12.34 C ATOM 163 CD LYS A 11 24.521 3.438 -5.826 1.00 44.35 C ATOM 164 CE LYS A 11 25.734 4.004 -5.110 1.00 5.01 C ATOM 165 NZ LYS A 11 26.709 4.585 -6.056 1.00 32.43 N ATOM 0 H LYS A 11 21.925 0.037 -4.405 1.00 72.55 H new ATOM 0 HA LYS A 11 20.894 2.748 -3.956 1.00 44.44 H new ATOM 0 HB2 LYS A 11 22.544 1.573 -6.219 1.00 2.11 H new ATOM 0 HB3 LYS A 11 21.886 3.197 -6.229 1.00 2.11 H new ATOM 0 HG2 LYS A 11 23.204 3.696 -4.149 1.00 12.34 H new ATOM 0 HG3 LYS A 11 23.920 2.100 -4.257 1.00 12.34 H new ATOM 0 HD2 LYS A 11 24.834 2.636 -6.494 1.00 44.35 H new ATOM 0 HD3 LYS A 11 24.071 4.212 -6.447 1.00 44.35 H new ATOM 0 HE2 LYS A 11 25.414 4.769 -4.402 1.00 5.01 H new ATOM 0 HE3 LYS A 11 26.215 3.216 -4.531 1.00 5.01 H new ATOM 0 HZ1 LYS A 11 27.523 4.961 -5.529 1.00 32.43 H new ATOM 0 HZ2 LYS A 11 27.034 3.849 -6.715 1.00 32.43 H new ATOM 0 HZ3 LYS A 11 26.258 5.354 -6.591 1.00 32.43 H new ATOM 179 N LYS A 12 19.284 0.505 -5.387 1.00 14.43 N ATOM 180 CA LYS A 12 18.059 0.203 -6.129 1.00 45.23 C ATOM 181 C LYS A 12 16.992 -0.116 -5.118 1.00 44.01 C ATOM 182 O LYS A 12 15.926 0.504 -5.087 1.00 14.40 O ATOM 183 CB LYS A 12 18.231 -0.956 -7.132 1.00 44.32 C ATOM 184 CG LYS A 12 19.479 -0.867 -7.990 1.00 35.13 C ATOM 185 CD LYS A 12 19.407 -1.781 -9.209 1.00 22.20 C ATOM 186 CE LYS A 12 20.695 -1.709 -10.020 1.00 44.53 C ATOM 187 NZ LYS A 12 20.651 -2.566 -11.228 1.00 72.32 N ATOM 0 H LYS A 12 19.639 -0.258 -4.811 1.00 14.43 H new ATOM 0 HA LYS A 12 17.786 1.068 -6.733 1.00 45.23 H new ATOM 0 HB2 LYS A 12 18.251 -1.896 -6.581 1.00 44.32 H new ATOM 0 HB3 LYS A 12 17.358 -0.987 -7.785 1.00 44.32 H new ATOM 0 HG2 LYS A 12 19.619 0.163 -8.318 1.00 35.13 H new ATOM 0 HG3 LYS A 12 20.350 -1.132 -7.390 1.00 35.13 H new ATOM 0 HD2 LYS A 12 19.231 -2.808 -8.889 1.00 22.20 H new ATOM 0 HD3 LYS A 12 18.562 -1.493 -9.835 1.00 22.20 H new ATOM 0 HE2 LYS A 12 20.877 -0.676 -10.317 1.00 44.53 H new ATOM 0 HE3 LYS A 12 21.533 -2.012 -9.393 1.00 44.53 H new ATOM 0 HZ1 LYS A 12 21.549 -2.483 -11.746 1.00 72.32 H new ATOM 0 HZ2 LYS A 12 20.504 -3.556 -10.946 1.00 72.32 H new ATOM 0 HZ3 LYS A 12 19.868 -2.261 -11.841 1.00 72.32 H new ATOM 201 N GLU A 13 17.288 -1.100 -4.308 1.00 52.41 N ATOM 202 CA GLU A 13 16.566 -1.408 -3.156 1.00 31.50 C ATOM 203 C GLU A 13 17.275 -0.598 -2.037 1.00 20.22 C ATOM 204 O GLU A 13 18.075 0.310 -2.340 1.00 3.50 O ATOM 205 CB GLU A 13 16.717 -2.913 -2.931 1.00 34.20 C ATOM 206 CG GLU A 13 15.425 -3.615 -2.592 1.00 3.12 C ATOM 207 CD GLU A 13 14.867 -3.230 -1.243 1.00 43.31 C ATOM 208 OE1 GLU A 13 14.632 -2.041 -1.014 1.00 42.33 O ATOM 209 OE2 GLU A 13 14.674 -4.113 -0.401 1.00 22.23 O ATOM 0 H GLU A 13 18.081 -1.722 -4.464 1.00 52.41 H new ATOM 0 HA GLU A 13 15.503 -1.169 -3.197 1.00 31.50 H new ATOM 0 HB2 GLU A 13 17.139 -3.364 -3.829 1.00 34.20 H new ATOM 0 HB3 GLU A 13 17.432 -3.080 -2.125 1.00 34.20 H new ATOM 0 HG2 GLU A 13 14.685 -3.389 -3.360 1.00 3.12 H new ATOM 0 HG3 GLU A 13 15.589 -4.692 -2.615 1.00 3.12 H new ATOM 216 N GLY A 14 17.011 -0.872 -0.822 1.00 32.33 N ATOM 217 CA GLY A 14 17.680 -0.175 0.241 1.00 25.43 C ATOM 218 C GLY A 14 16.674 0.532 1.067 1.00 31.34 C ATOM 219 O GLY A 14 16.851 1.707 1.426 1.00 71.22 O ATOM 0 H GLY A 14 16.336 -1.574 -0.520 1.00 32.33 H new ATOM 0 HA2 GLY A 14 18.244 -0.878 0.855 1.00 25.43 H new ATOM 0 HA3 GLY A 14 18.397 0.536 -0.169 1.00 25.43 H new ATOM 223 N LYS A 15 15.653 -0.211 1.418 1.00 43.51 N ATOM 224 CA LYS A 15 14.421 0.293 2.017 1.00 34.52 C ATOM 225 C LYS A 15 13.481 -0.917 2.082 1.00 54.54 C ATOM 226 O LYS A 15 13.905 -1.992 1.702 1.00 34.24 O ATOM 227 CB LYS A 15 13.838 1.403 1.094 1.00 42.24 C ATOM 228 CG LYS A 15 13.410 0.879 -0.275 1.00 24.33 C ATOM 229 CD LYS A 15 12.891 1.966 -1.186 1.00 24.32 C ATOM 230 CE LYS A 15 12.480 1.375 -2.524 1.00 43.53 C ATOM 231 NZ LYS A 15 12.026 2.400 -3.482 1.00 1.02 N ATOM 0 H LYS A 15 15.648 -1.223 1.293 1.00 43.51 H new ATOM 0 HA LYS A 15 14.569 0.727 3.006 1.00 34.52 H new ATOM 0 HB2 LYS A 15 12.980 1.862 1.585 1.00 42.24 H new ATOM 0 HB3 LYS A 15 14.585 2.185 0.960 1.00 42.24 H new ATOM 0 HG2 LYS A 15 14.258 0.387 -0.751 1.00 24.33 H new ATOM 0 HG3 LYS A 15 12.636 0.123 -0.143 1.00 24.33 H new ATOM 0 HD2 LYS A 15 12.039 2.463 -0.722 1.00 24.32 H new ATOM 0 HD3 LYS A 15 13.660 2.724 -1.335 1.00 24.32 H new ATOM 0 HE2 LYS A 15 13.323 0.832 -2.951 1.00 43.53 H new ATOM 0 HE3 LYS A 15 11.681 0.651 -2.367 1.00 43.53 H new ATOM 0 HZ1 LYS A 15 11.758 1.944 -4.377 1.00 1.02 H new ATOM 0 HZ2 LYS A 15 11.204 2.902 -3.089 1.00 1.02 H new ATOM 0 HZ3 LYS A 15 12.795 3.078 -3.656 1.00 1.02 H new ATOM 245 N PRO A 16 12.229 -0.810 2.602 1.00 14.11 N ATOM 246 CA PRO A 16 11.346 -1.967 2.671 1.00 13.10 C ATOM 247 C PRO A 16 10.782 -2.368 1.325 1.00 3.01 C ATOM 248 O PRO A 16 9.981 -1.631 0.711 1.00 40.32 O ATOM 249 CB PRO A 16 10.238 -1.524 3.618 1.00 4.43 C ATOM 250 CG PRO A 16 10.176 -0.049 3.465 1.00 41.13 C ATOM 251 CD PRO A 16 11.583 0.400 3.189 1.00 45.31 C ATOM 0 HA PRO A 16 11.880 -2.854 3.012 1.00 13.10 H new ATOM 0 HB2 PRO A 16 9.287 -1.989 3.359 1.00 4.43 H new ATOM 0 HB3 PRO A 16 10.461 -1.806 4.647 1.00 4.43 H new ATOM 0 HG2 PRO A 16 9.510 0.231 2.648 1.00 41.13 H new ATOM 0 HG3 PRO A 16 9.787 0.421 4.368 1.00 41.13 H new ATOM 0 HD2 PRO A 16 11.607 1.242 2.498 1.00 45.31 H new ATOM 0 HD3 PRO A 16 12.087 0.721 4.100 1.00 45.31 H new ATOM 259 N CYS A 17 11.202 -3.503 0.861 1.00 24.42 N ATOM 260 CA CYS A 17 10.726 -4.023 -0.357 1.00 42.41 C ATOM 261 C CYS A 17 10.380 -5.506 -0.245 1.00 65.45 C ATOM 262 O CYS A 17 10.378 -6.109 0.843 1.00 4.52 O ATOM 263 CB CYS A 17 11.685 -3.730 -1.506 1.00 12.31 C ATOM 264 SG CYS A 17 11.893 -1.972 -1.872 1.00 74.53 S ATOM 0 H CYS A 17 11.891 -4.091 1.330 1.00 24.42 H new ATOM 0 HA CYS A 17 9.794 -3.508 -0.590 1.00 42.41 H new ATOM 0 HB2 CYS A 17 12.659 -4.157 -1.269 1.00 12.31 H new ATOM 0 HB3 CYS A 17 11.325 -4.236 -2.402 1.00 12.31 H new ATOM 0 HG CYS A 17 13.081 -1.591 -1.508 1.00 74.53 H new ATOM 270 N LYS A 18 10.032 -6.045 -1.352 1.00 40.51 N ATOM 271 CA LYS A 18 9.497 -7.364 -1.473 1.00 13.23 C ATOM 272 C LYS A 18 10.438 -8.336 -2.183 1.00 1.20 C ATOM 273 O LYS A 18 10.701 -8.175 -3.374 1.00 54.21 O ATOM 274 CB LYS A 18 8.144 -7.295 -2.171 1.00 33.15 C ATOM 275 CG LYS A 18 8.072 -6.769 -3.618 1.00 11.42 C ATOM 276 CD LYS A 18 8.659 -5.348 -3.879 1.00 52.55 C ATOM 277 CE LYS A 18 10.121 -5.377 -4.414 1.00 11.01 C ATOM 278 NZ LYS A 18 10.195 -6.092 -5.703 1.00 11.42 N ATOM 0 H LYS A 18 10.113 -5.562 -2.247 1.00 40.51 H new ATOM 0 HA LYS A 18 9.374 -7.763 -0.466 1.00 13.23 H new ATOM 0 HB2 LYS A 18 7.720 -8.299 -2.165 1.00 33.15 H new ATOM 0 HB3 LYS A 18 7.492 -6.670 -1.561 1.00 33.15 H new ATOM 0 HG2 LYS A 18 8.594 -7.476 -4.263 1.00 11.42 H new ATOM 0 HG3 LYS A 18 7.027 -6.767 -3.927 1.00 11.42 H new ATOM 0 HD2 LYS A 18 8.026 -4.827 -4.598 1.00 52.55 H new ATOM 0 HD3 LYS A 18 8.629 -4.774 -2.953 1.00 52.55 H new ATOM 0 HE2 LYS A 18 10.488 -4.358 -4.537 1.00 11.01 H new ATOM 0 HE3 LYS A 18 10.770 -5.864 -3.686 1.00 11.01 H new ATOM 0 HZ1 LYS A 18 10.832 -6.909 -5.611 1.00 11.42 H new ATOM 0 HZ2 LYS A 18 9.246 -6.422 -5.972 1.00 11.42 H new ATOM 0 HZ3 LYS A 18 10.559 -5.450 -6.436 1.00 11.42 H new ATOM 292 N PRO A 19 11.001 -9.328 -1.444 1.00 21.32 N ATOM 293 CA PRO A 19 11.924 -10.334 -1.999 1.00 5.35 C ATOM 294 C PRO A 19 11.400 -10.957 -3.289 1.00 12.12 C ATOM 295 O PRO A 19 10.406 -11.691 -3.280 1.00 5.21 O ATOM 296 CB PRO A 19 12.014 -11.402 -0.902 1.00 14.14 C ATOM 297 CG PRO A 19 11.065 -10.984 0.163 1.00 53.42 C ATOM 298 CD PRO A 19 10.813 -9.529 -0.005 1.00 73.13 C ATOM 0 HA PRO A 19 12.885 -9.889 -2.259 1.00 5.35 H new ATOM 0 HB2 PRO A 19 11.752 -12.385 -1.293 1.00 14.14 H new ATOM 0 HB3 PRO A 19 13.029 -11.475 -0.512 1.00 14.14 H new ATOM 0 HG2 PRO A 19 10.134 -11.545 0.088 1.00 53.42 H new ATOM 0 HG3 PRO A 19 11.482 -11.189 1.149 1.00 53.42 H new ATOM 0 HD2 PRO A 19 9.807 -9.254 0.313 1.00 73.13 H new ATOM 0 HD3 PRO A 19 11.509 -8.928 0.581 1.00 73.13 H new ATOM 306 N LYS A 20 12.056 -10.633 -4.381 1.00 23.11 N ATOM 307 CA LYS A 20 11.657 -11.081 -5.689 1.00 72.42 C ATOM 308 C LYS A 20 12.228 -12.463 -5.921 1.00 52.44 C ATOM 309 O LYS A 20 13.440 -12.618 -6.083 1.00 74.45 O ATOM 310 CB LYS A 20 12.170 -10.068 -6.759 1.00 71.42 C ATOM 311 CG LYS A 20 11.600 -10.211 -8.196 1.00 22.20 C ATOM 312 CD LYS A 20 12.018 -11.492 -8.931 1.00 55.02 C ATOM 313 CE LYS A 20 13.521 -11.576 -9.157 1.00 2.02 C ATOM 314 NZ LYS A 20 13.911 -12.844 -9.819 1.00 20.24 N ATOM 0 H LYS A 20 12.889 -10.045 -4.382 1.00 23.11 H new ATOM 0 HA LYS A 20 10.571 -11.133 -5.766 1.00 72.42 H new ATOM 0 HB2 LYS A 20 11.949 -9.061 -6.406 1.00 71.42 H new ATOM 0 HB3 LYS A 20 13.255 -10.155 -6.815 1.00 71.42 H new ATOM 0 HG2 LYS A 20 10.512 -10.177 -8.145 1.00 22.20 H new ATOM 0 HG3 LYS A 20 11.918 -9.351 -8.785 1.00 22.20 H new ATOM 0 HD2 LYS A 20 11.692 -12.359 -8.356 1.00 55.02 H new ATOM 0 HD3 LYS A 20 11.507 -11.537 -9.893 1.00 55.02 H new ATOM 0 HE2 LYS A 20 13.844 -10.733 -9.768 1.00 2.02 H new ATOM 0 HE3 LYS A 20 14.037 -11.492 -8.201 1.00 2.02 H new ATOM 0 HZ1 LYS A 20 14.942 -12.862 -9.955 1.00 20.24 H new ATOM 0 HZ2 LYS A 20 13.626 -13.648 -9.224 1.00 20.24 H new ATOM 0 HZ3 LYS A 20 13.439 -12.913 -10.743 1.00 20.24 H new ATOM 328 N GLY A 21 11.371 -13.450 -5.885 1.00 62.21 N ATOM 329 CA GLY A 21 11.762 -14.811 -6.158 1.00 21.23 C ATOM 330 C GLY A 21 12.582 -15.439 -5.054 1.00 21.35 C ATOM 331 O GLY A 21 13.238 -16.450 -5.273 1.00 14.00 O ATOM 0 H GLY A 21 10.382 -13.334 -5.666 1.00 62.21 H new ATOM 0 HA2 GLY A 21 10.867 -15.411 -6.321 1.00 21.23 H new ATOM 0 HA3 GLY A 21 12.336 -14.836 -7.084 1.00 21.23 H new ATOM 335 N GLU A 22 12.544 -14.860 -3.877 1.00 44.14 N ATOM 336 CA GLU A 22 13.296 -15.391 -2.761 1.00 25.31 C ATOM 337 C GLU A 22 12.399 -16.230 -1.881 1.00 0.34 C ATOM 338 O GLU A 22 11.211 -15.918 -1.700 1.00 20.23 O ATOM 339 CB GLU A 22 13.930 -14.279 -1.911 1.00 20.24 C ATOM 340 CG GLU A 22 15.006 -13.454 -2.596 1.00 53.35 C ATOM 341 CD GLU A 22 16.213 -14.271 -3.007 1.00 61.54 C ATOM 342 OE1 GLU A 22 17.017 -14.678 -2.133 1.00 1.43 O ATOM 343 OE2 GLU A 22 16.404 -14.494 -4.209 1.00 1.10 O ATOM 0 H GLU A 22 12.002 -14.022 -3.666 1.00 44.14 H new ATOM 0 HA GLU A 22 14.097 -16.003 -3.177 1.00 25.31 H new ATOM 0 HB2 GLU A 22 13.139 -13.606 -1.579 1.00 20.24 H new ATOM 0 HB3 GLU A 22 14.360 -14.731 -1.017 1.00 20.24 H new ATOM 0 HG2 GLU A 22 14.581 -12.976 -3.479 1.00 53.35 H new ATOM 0 HG3 GLU A 22 15.326 -12.657 -1.925 1.00 53.35 H new ATOM 350 N LYS A 23 12.955 -17.288 -1.355 1.00 51.43 N ATOM 351 CA LYS A 23 12.263 -18.139 -0.411 1.00 73.14 C ATOM 352 C LYS A 23 12.619 -17.694 0.995 1.00 45.35 C ATOM 353 O LYS A 23 11.986 -18.088 1.985 1.00 32.43 O ATOM 354 CB LYS A 23 12.645 -19.611 -0.614 1.00 63.25 C ATOM 355 CG LYS A 23 12.208 -20.213 -1.944 1.00 14.51 C ATOM 356 CD LYS A 23 10.687 -20.307 -2.052 1.00 45.31 C ATOM 357 CE LYS A 23 10.068 -21.221 -0.982 1.00 72.53 C ATOM 358 NZ LYS A 23 10.577 -22.612 -1.038 1.00 3.53 N ATOM 0 H LYS A 23 13.906 -17.590 -1.567 1.00 51.43 H new ATOM 0 HA LYS A 23 11.188 -18.052 -0.570 1.00 73.14 H new ATOM 0 HB2 LYS A 23 13.728 -19.705 -0.528 1.00 63.25 H new ATOM 0 HB3 LYS A 23 12.209 -20.198 0.194 1.00 63.25 H new ATOM 0 HG2 LYS A 23 12.594 -19.605 -2.762 1.00 14.51 H new ATOM 0 HG3 LYS A 23 12.642 -21.207 -2.053 1.00 14.51 H new ATOM 0 HD2 LYS A 23 10.259 -19.309 -1.962 1.00 45.31 H new ATOM 0 HD3 LYS A 23 10.420 -20.680 -3.041 1.00 45.31 H new ATOM 0 HE2 LYS A 23 10.273 -20.805 0.005 1.00 72.53 H new ATOM 0 HE3 LYS A 23 8.985 -21.232 -1.105 1.00 72.53 H new ATOM 0 HZ1 LYS A 23 10.062 -23.198 -0.350 1.00 3.53 H new ATOM 0 HZ2 LYS A 23 10.435 -22.995 -1.994 1.00 3.53 H new ATOM 0 HZ3 LYS A 23 11.591 -22.620 -0.809 1.00 3.53 H new ATOM 372 N LYS A 24 13.645 -16.885 1.079 1.00 34.53 N ATOM 373 CA LYS A 24 14.083 -16.334 2.325 1.00 24.14 C ATOM 374 C LYS A 24 13.697 -14.872 2.395 1.00 61.42 C ATOM 375 O LYS A 24 13.378 -14.259 1.359 1.00 44.41 O ATOM 376 CB LYS A 24 15.590 -16.487 2.494 1.00 25.55 C ATOM 377 CG LYS A 24 16.065 -17.933 2.504 1.00 34.42 C ATOM 378 CD LYS A 24 17.560 -18.044 2.774 1.00 24.14 C ATOM 379 CE LYS A 24 18.401 -17.374 1.691 1.00 31.12 C ATOM 380 NZ LYS A 24 19.850 -17.515 1.947 1.00 53.13 N ATOM 0 H LYS A 24 14.200 -16.591 0.275 1.00 34.53 H new ATOM 0 HA LYS A 24 13.598 -16.879 3.135 1.00 24.14 H new ATOM 0 HB2 LYS A 24 16.092 -15.955 1.686 1.00 25.55 H new ATOM 0 HB3 LYS A 24 15.892 -16.009 3.426 1.00 25.55 H new ATOM 0 HG2 LYS A 24 15.517 -18.489 3.265 1.00 34.42 H new ATOM 0 HG3 LYS A 24 15.835 -18.396 1.544 1.00 34.42 H new ATOM 0 HD2 LYS A 24 17.786 -17.589 3.738 1.00 24.14 H new ATOM 0 HD3 LYS A 24 17.836 -19.096 2.845 1.00 24.14 H new ATOM 0 HE2 LYS A 24 18.160 -17.812 0.722 1.00 31.12 H new ATOM 0 HE3 LYS A 24 18.144 -16.316 1.635 1.00 31.12 H new ATOM 0 HZ1 LYS A 24 20.384 -17.046 1.188 1.00 53.13 H new ATOM 0 HZ2 LYS A 24 20.086 -17.075 2.859 1.00 53.13 H new ATOM 0 HZ3 LYS A 24 20.101 -18.524 1.974 1.00 53.13 H new ATOM 394 N CYS A 25 13.684 -14.342 3.613 1.00 42.23 N ATOM 395 CA CYS A 25 13.374 -12.941 3.930 1.00 20.30 C ATOM 396 C CYS A 25 12.029 -12.489 3.351 1.00 14.12 C ATOM 397 O CYS A 25 11.826 -11.327 3.046 1.00 3.52 O ATOM 398 CB CYS A 25 14.541 -11.982 3.545 1.00 25.31 C ATOM 399 SG CYS A 25 14.990 -11.843 1.795 1.00 3.12 S ATOM 0 H CYS A 25 13.897 -14.894 4.444 1.00 42.23 H new ATOM 0 HA CYS A 25 13.268 -12.885 5.013 1.00 20.30 H new ATOM 0 HB2 CYS A 25 14.285 -10.985 3.904 1.00 25.31 H new ATOM 0 HB3 CYS A 25 15.428 -12.300 4.093 1.00 25.31 H new ATOM 0 HG CYS A 25 16.133 -11.234 1.687 1.00 3.12 H new ATOM 405 N THR A 26 11.098 -13.403 3.270 1.00 22.23 N ATOM 406 CA THR A 26 9.823 -13.119 2.693 1.00 22.51 C ATOM 407 C THR A 26 8.852 -12.553 3.744 1.00 24.51 C ATOM 408 O THR A 26 8.513 -13.238 4.719 1.00 44.34 O ATOM 409 CB THR A 26 9.241 -14.398 2.091 1.00 22.13 C ATOM 410 OG1 THR A 26 10.267 -15.061 1.318 1.00 23.11 O ATOM 411 CG2 THR A 26 8.065 -14.067 1.185 1.00 53.01 C ATOM 0 H THR A 26 11.208 -14.361 3.603 1.00 22.23 H new ATOM 0 HA THR A 26 9.957 -12.369 1.914 1.00 22.51 H new ATOM 0 HB THR A 26 8.895 -15.048 2.895 1.00 22.13 H new ATOM 0 HG1 THR A 26 9.903 -15.884 0.929 1.00 23.11 H new ATOM 0 HG21 THR A 26 7.660 -14.987 0.763 1.00 53.01 H new ATOM 0 HG22 THR A 26 7.291 -13.562 1.763 1.00 53.01 H new ATOM 0 HG23 THR A 26 8.399 -13.414 0.378 1.00 53.01 H new ATOM 419 N GLY A 27 8.434 -11.311 3.556 1.00 53.23 N ATOM 420 CA GLY A 27 7.459 -10.716 4.445 1.00 61.22 C ATOM 421 C GLY A 27 7.757 -9.275 4.804 1.00 32.43 C ATOM 422 O GLY A 27 7.739 -8.918 5.983 1.00 52.54 O ATOM 0 H GLY A 27 8.753 -10.703 2.802 1.00 53.23 H new ATOM 0 HA2 GLY A 27 6.476 -10.768 3.978 1.00 61.22 H new ATOM 0 HA3 GLY A 27 7.408 -11.306 5.360 1.00 61.22 H new ATOM 426 N GLY A 28 8.013 -8.446 3.797 1.00 43.22 N ATOM 427 CA GLY A 28 8.293 -7.031 4.041 1.00 1.05 C ATOM 428 C GLY A 28 9.649 -6.817 4.685 1.00 0.40 C ATOM 429 O GLY A 28 9.764 -6.646 5.910 1.00 2.33 O ATOM 0 H GLY A 28 8.033 -8.722 2.815 1.00 43.22 H new ATOM 0 HA2 GLY A 28 8.251 -6.486 3.098 1.00 1.05 H new ATOM 0 HA3 GLY A 28 7.518 -6.615 4.684 1.00 1.05 H new ATOM 433 N TRP A 29 10.671 -6.815 3.879 1.00 32.31 N ATOM 434 CA TRP A 29 12.026 -6.720 4.359 1.00 43.02 C ATOM 435 C TRP A 29 12.760 -5.596 3.658 1.00 12.41 C ATOM 436 O TRP A 29 12.588 -5.380 2.477 1.00 13.13 O ATOM 437 CB TRP A 29 12.751 -8.066 4.168 1.00 14.13 C ATOM 438 CG TRP A 29 12.402 -9.150 5.208 1.00 2.52 C ATOM 439 CD1 TRP A 29 11.166 -9.598 5.532 1.00 41.04 C ATOM 440 CD2 TRP A 29 13.311 -9.933 6.020 1.00 71.22 C ATOM 441 NE1 TRP A 29 11.230 -10.573 6.490 1.00 24.14 N ATOM 442 CE2 TRP A 29 12.528 -10.803 6.804 1.00 61.31 C ATOM 443 CE3 TRP A 29 14.694 -9.980 6.167 1.00 53.14 C ATOM 444 CZ2 TRP A 29 13.082 -11.701 7.710 1.00 23.43 C ATOM 445 CZ3 TRP A 29 15.245 -10.872 7.065 1.00 52.45 C ATOM 446 CH2 TRP A 29 14.440 -11.722 7.826 1.00 14.33 C ATOM 0 H TRP A 29 10.591 -6.879 2.864 1.00 32.31 H new ATOM 0 HA TRP A 29 12.009 -6.491 5.425 1.00 43.02 H new ATOM 0 HB2 TRP A 29 12.518 -8.449 3.175 1.00 14.13 H new ATOM 0 HB3 TRP A 29 13.826 -7.889 4.197 1.00 14.13 H new ATOM 0 HD1 TRP A 29 10.250 -9.234 5.092 1.00 41.04 H new ATOM 0 HE1 TRP A 29 10.428 -11.051 6.902 1.00 24.14 H new ATOM 0 HE3 TRP A 29 15.328 -9.327 5.586 1.00 53.14 H new ATOM 0 HZ2 TRP A 29 12.459 -12.357 8.300 1.00 23.43 H new ATOM 0 HZ3 TRP A 29 16.318 -10.913 7.181 1.00 52.45 H new ATOM 0 HH2 TRP A 29 14.902 -12.409 8.520 1.00 14.33 H new ATOM 457 N ARG A 30 13.526 -4.865 4.405 1.00 54.44 N ATOM 458 CA ARG A 30 14.299 -3.762 3.882 1.00 34.40 C ATOM 459 C ARG A 30 15.657 -4.226 3.472 1.00 35.50 C ATOM 460 O ARG A 30 16.401 -4.697 4.318 1.00 22.21 O ATOM 461 CB ARG A 30 14.511 -2.698 4.960 1.00 0.15 C ATOM 462 CG ARG A 30 13.262 -2.052 5.501 1.00 1.20 C ATOM 463 CD ARG A 30 13.592 -1.204 6.698 1.00 20.13 C ATOM 464 NE ARG A 30 14.154 -2.034 7.749 1.00 60.21 N ATOM 465 CZ ARG A 30 14.270 -1.692 9.037 1.00 64.52 C ATOM 466 NH1 ARG A 30 13.990 -0.456 9.429 1.00 21.50 N ATOM 467 NH2 ARG A 30 14.685 -2.590 9.931 1.00 23.40 N ATOM 0 H ARG A 30 13.640 -5.012 5.408 1.00 54.44 H new ATOM 0 HA ARG A 30 13.749 -3.356 3.033 1.00 34.40 H new ATOM 0 HB2 ARG A 30 15.051 -3.153 5.791 1.00 0.15 H new ATOM 0 HB3 ARG A 30 15.153 -1.917 4.552 1.00 0.15 H new ATOM 0 HG2 ARG A 30 12.797 -1.439 4.729 1.00 1.20 H new ATOM 0 HG3 ARG A 30 12.538 -2.818 5.778 1.00 1.20 H new ATOM 0 HD2 ARG A 30 14.301 -0.425 6.419 1.00 20.13 H new ATOM 0 HD3 ARG A 30 12.694 -0.703 7.059 1.00 20.13 H new ATOM 0 HE ARG A 30 14.490 -2.959 7.481 1.00 60.21 H new ATOM 0 HH11 ARG A 30 13.685 0.238 8.747 1.00 21.50 H new ATOM 0 HH12 ARG A 30 14.080 -0.200 10.412 1.00 21.50 H new ATOM 0 HH21 ARG A 30 14.914 -3.538 9.633 1.00 23.40 H new ATOM 0 HH22 ARG A 30 14.773 -2.329 10.913 1.00 23.40 H new ATOM 481 N CYS A 31 16.006 -4.120 2.217 1.00 54.02 N ATOM 482 CA CYS A 31 17.389 -4.401 1.872 1.00 45.03 C ATOM 483 C CYS A 31 18.224 -3.270 2.381 1.00 24.32 C ATOM 484 O CYS A 31 17.773 -2.108 2.377 1.00 42.21 O ATOM 485 CB CYS A 31 17.628 -4.615 0.375 1.00 24.10 C ATOM 486 SG CYS A 31 16.755 -6.022 -0.285 1.00 23.12 S ATOM 0 H CYS A 31 15.393 -3.856 1.446 1.00 54.02 H new ATOM 0 HA CYS A 31 17.666 -5.346 2.339 1.00 45.03 H new ATOM 0 HB2 CYS A 31 17.322 -3.720 -0.166 1.00 24.10 H new ATOM 0 HB3 CYS A 31 18.696 -4.744 0.200 1.00 24.10 H new ATOM 0 HG CYS A 31 17.602 -6.971 -0.555 1.00 23.12 H new ATOM 492 N LYS A 32 19.371 -3.599 2.897 1.00 12.14 N ATOM 493 CA LYS A 32 20.280 -2.645 3.411 1.00 20.13 C ATOM 494 C LYS A 32 21.683 -3.260 3.283 1.00 52.13 C ATOM 495 O LYS A 32 21.800 -4.393 2.794 1.00 23.32 O ATOM 496 CB LYS A 32 19.878 -2.285 4.877 1.00 11.20 C ATOM 497 CG LYS A 32 20.541 -1.038 5.481 1.00 64.32 C ATOM 498 CD LYS A 32 20.278 0.222 4.645 1.00 14.43 C ATOM 499 CE LYS A 32 18.786 0.560 4.543 1.00 45.41 C ATOM 500 NZ LYS A 32 18.548 1.795 3.764 1.00 32.30 N ATOM 0 H LYS A 32 19.698 -4.562 2.969 1.00 12.14 H new ATOM 0 HA LYS A 32 20.266 -1.703 2.862 1.00 20.13 H new ATOM 0 HB2 LYS A 32 18.797 -2.147 4.911 1.00 11.20 H new ATOM 0 HB3 LYS A 32 20.111 -3.138 5.514 1.00 11.20 H new ATOM 0 HG2 LYS A 32 20.167 -0.885 6.493 1.00 64.32 H new ATOM 0 HG3 LYS A 32 21.616 -1.202 5.559 1.00 64.32 H new ATOM 0 HD2 LYS A 32 20.808 1.065 5.088 1.00 14.43 H new ATOM 0 HD3 LYS A 32 20.684 0.081 3.643 1.00 14.43 H new ATOM 0 HE2 LYS A 32 18.258 -0.271 4.075 1.00 45.41 H new ATOM 0 HE3 LYS A 32 18.372 0.678 5.544 1.00 45.41 H new ATOM 0 HZ1 LYS A 32 18.238 2.555 4.403 1.00 32.30 H new ATOM 0 HZ2 LYS A 32 19.428 2.080 3.288 1.00 32.30 H new ATOM 0 HZ3 LYS A 32 17.810 1.620 3.052 1.00 32.30 H new ATOM 514 N ILE A 33 22.700 -2.534 3.745 1.00 11.10 N ATOM 515 CA ILE A 33 24.149 -2.835 3.592 1.00 73.45 C ATOM 516 C ILE A 33 24.571 -4.321 3.703 1.00 43.41 C ATOM 517 O ILE A 33 25.537 -4.737 3.056 1.00 62.43 O ATOM 518 CB ILE A 33 25.000 -1.983 4.564 1.00 62.14 C ATOM 519 CG1 ILE A 33 24.607 -2.255 6.029 1.00 44.53 C ATOM 520 CG2 ILE A 33 24.844 -0.509 4.231 1.00 43.43 C ATOM 521 CD1 ILE A 33 25.445 -1.508 7.042 1.00 0.00 C ATOM 0 H ILE A 33 22.542 -1.671 4.266 1.00 11.10 H new ATOM 0 HA ILE A 33 24.345 -2.568 2.554 1.00 73.45 H new ATOM 0 HB ILE A 33 26.047 -2.263 4.445 1.00 62.14 H new ATOM 0 HG12 ILE A 33 23.560 -1.985 6.169 1.00 44.53 H new ATOM 0 HG13 ILE A 33 24.689 -3.324 6.223 1.00 44.53 H new ATOM 0 HG21 ILE A 33 25.446 0.085 4.919 1.00 43.43 H new ATOM 0 HG22 ILE A 33 25.178 -0.330 3.209 1.00 43.43 H new ATOM 0 HG23 ILE A 33 23.796 -0.223 4.326 1.00 43.43 H new ATOM 0 HD11 ILE A 33 25.105 -1.754 8.048 1.00 0.00 H new ATOM 0 HD12 ILE A 33 26.491 -1.795 6.932 1.00 0.00 H new ATOM 0 HD13 ILE A 33 25.344 -0.435 6.877 1.00 0.00 H new ATOM 533 N LYS A 34 23.909 -5.097 4.517 1.00 34.40 N ATOM 534 CA LYS A 34 24.241 -6.503 4.626 1.00 23.24 C ATOM 535 C LYS A 34 23.414 -7.307 3.647 1.00 0.25 C ATOM 536 O LYS A 34 23.966 -7.994 2.791 1.00 1.50 O ATOM 537 CB LYS A 34 24.024 -7.035 6.053 1.00 0.14 C ATOM 538 CG LYS A 34 24.949 -6.448 7.108 1.00 15.00 C ATOM 539 CD LYS A 34 26.389 -6.886 6.891 1.00 4.52 C ATOM 540 CE LYS A 34 27.318 -6.357 7.966 1.00 72.41 C ATOM 541 NZ LYS A 34 27.397 -4.883 7.976 1.00 52.15 N ATOM 0 H LYS A 34 23.141 -4.789 5.113 1.00 34.40 H new ATOM 0 HA LYS A 34 25.299 -6.611 4.389 1.00 23.24 H new ATOM 0 HB2 LYS A 34 22.993 -6.837 6.345 1.00 0.14 H new ATOM 0 HB3 LYS A 34 24.150 -8.118 6.044 1.00 0.14 H new ATOM 0 HG2 LYS A 34 24.890 -5.360 7.080 1.00 15.00 H new ATOM 0 HG3 LYS A 34 24.618 -6.760 8.098 1.00 15.00 H new ATOM 0 HD2 LYS A 34 26.437 -7.975 6.876 1.00 4.52 H new ATOM 0 HD3 LYS A 34 26.730 -6.538 5.916 1.00 4.52 H new ATOM 0 HE2 LYS A 34 26.975 -6.705 8.940 1.00 72.41 H new ATOM 0 HE3 LYS A 34 28.315 -6.769 7.813 1.00 72.41 H new ATOM 0 HZ1 LYS A 34 28.143 -4.580 8.634 1.00 52.15 H new ATOM 0 HZ2 LYS A 34 27.619 -4.541 7.019 1.00 52.15 H new ATOM 0 HZ3 LYS A 34 26.485 -4.489 8.282 1.00 52.15 H new ATOM 555 N LEU A 35 22.099 -7.112 3.716 1.00 34.13 N ATOM 556 CA LEU A 35 21.087 -7.893 3.004 1.00 11.40 C ATOM 557 C LEU A 35 19.711 -7.408 3.423 1.00 72.15 C ATOM 558 O LEU A 35 19.576 -6.329 4.013 1.00 1.00 O ATOM 559 CB LEU A 35 21.185 -9.412 3.342 1.00 51.22 C ATOM 560 CG LEU A 35 22.154 -10.271 2.524 1.00 1.13 C ATOM 561 CD1 LEU A 35 22.182 -11.693 3.057 1.00 12.30 C ATOM 562 CD2 LEU A 35 21.767 -10.269 1.047 1.00 45.41 C ATOM 0 H LEU A 35 21.692 -6.376 4.293 1.00 34.13 H new ATOM 0 HA LEU A 35 21.253 -7.761 1.935 1.00 11.40 H new ATOM 0 HB2 LEU A 35 21.463 -9.503 4.392 1.00 51.22 H new ATOM 0 HB3 LEU A 35 20.189 -9.842 3.238 1.00 51.22 H new ATOM 0 HG LEU A 35 23.151 -9.841 2.619 1.00 1.13 H new ATOM 0 HD11 LEU A 35 22.875 -12.290 2.465 1.00 12.30 H new ATOM 0 HD12 LEU A 35 22.507 -11.685 4.097 1.00 12.30 H new ATOM 0 HD13 LEU A 35 21.184 -12.126 2.992 1.00 12.30 H new ATOM 0 HD21 LEU A 35 22.469 -10.886 0.486 1.00 45.41 H new ATOM 0 HD22 LEU A 35 20.760 -10.671 0.934 1.00 45.41 H new ATOM 0 HD23 LEU A 35 21.795 -9.249 0.665 1.00 45.41 H new ATOM 574 N CYS A 36 18.716 -8.203 3.097 1.00 23.33 N ATOM 575 CA CYS A 36 17.339 -7.996 3.474 1.00 62.41 C ATOM 576 C CYS A 36 17.177 -8.054 5.011 1.00 3.00 C ATOM 577 O CYS A 36 17.701 -8.954 5.666 1.00 33.23 O ATOM 578 CB CYS A 36 16.514 -9.078 2.764 1.00 12.50 C ATOM 579 SG CYS A 36 17.348 -10.687 2.719 1.00 20.43 S ATOM 0 H CYS A 36 18.852 -9.046 2.539 1.00 23.33 H new ATOM 0 HA CYS A 36 16.991 -7.008 3.173 1.00 62.41 H new ATOM 0 HB2 CYS A 36 15.554 -9.186 3.270 1.00 12.50 H new ATOM 0 HB3 CYS A 36 16.303 -8.756 1.744 1.00 12.50 H new ATOM 0 HG CYS A 36 16.460 -11.635 2.680 1.00 20.43 H new ATOM 585 N LEU A 37 16.507 -7.063 5.570 1.00 12.10 N ATOM 586 CA LEU A 37 16.271 -6.942 6.984 1.00 24.21 C ATOM 587 C LEU A 37 14.827 -6.470 7.242 1.00 34.51 C ATOM 588 O LEU A 37 14.475 -5.335 6.901 1.00 42.44 O ATOM 589 CB LEU A 37 17.256 -5.924 7.546 1.00 14.40 C ATOM 590 CG LEU A 37 17.061 -5.530 8.991 1.00 1.05 C ATOM 591 CD1 LEU A 37 17.280 -6.714 9.917 1.00 21.40 C ATOM 592 CD2 LEU A 37 17.960 -4.366 9.358 1.00 11.23 C ATOM 0 H LEU A 37 16.102 -6.299 5.029 1.00 12.10 H new ATOM 0 HA LEU A 37 16.409 -7.908 7.469 1.00 24.21 H new ATOM 0 HB2 LEU A 37 18.263 -6.325 7.434 1.00 14.40 H new ATOM 0 HB3 LEU A 37 17.202 -5.023 6.935 1.00 14.40 H new ATOM 0 HG LEU A 37 16.028 -5.205 9.116 1.00 1.05 H new ATOM 0 HD11 LEU A 37 17.133 -6.400 10.950 1.00 21.40 H new ATOM 0 HD12 LEU A 37 16.569 -7.503 9.673 1.00 21.40 H new ATOM 0 HD13 LEU A 37 18.296 -7.090 9.793 1.00 21.40 H new ATOM 0 HD21 LEU A 37 17.802 -4.100 10.403 1.00 11.23 H new ATOM 0 HD22 LEU A 37 19.002 -4.650 9.209 1.00 11.23 H new ATOM 0 HD23 LEU A 37 17.723 -3.510 8.726 1.00 11.23 H new ATOM 604 N LYS A 38 14.007 -7.364 7.798 1.00 42.35 N ATOM 605 CA LYS A 38 12.597 -7.128 8.135 1.00 73.53 C ATOM 606 C LYS A 38 12.323 -5.769 8.741 1.00 2.44 C ATOM 607 O LYS A 38 13.076 -5.265 9.596 1.00 5.32 O ATOM 608 CB LYS A 38 12.074 -8.189 9.118 1.00 64.44 C ATOM 609 CG LYS A 38 10.597 -7.998 9.462 1.00 31.43 C ATOM 610 CD LYS A 38 10.118 -8.933 10.537 1.00 40.32 C ATOM 611 CE LYS A 38 8.661 -8.643 10.894 1.00 73.12 C ATOM 612 NZ LYS A 38 8.456 -7.265 11.442 1.00 40.35 N ATOM 0 H LYS A 38 14.315 -8.307 8.035 1.00 42.35 H new ATOM 0 HA LYS A 38 12.079 -7.184 7.178 1.00 73.53 H new ATOM 0 HB2 LYS A 38 12.217 -9.180 8.687 1.00 64.44 H new ATOM 0 HB3 LYS A 38 12.664 -8.152 10.034 1.00 64.44 H new ATOM 0 HG2 LYS A 38 10.435 -6.969 9.784 1.00 31.43 H new ATOM 0 HG3 LYS A 38 9.998 -8.149 8.564 1.00 31.43 H new ATOM 0 HD2 LYS A 38 10.217 -9.965 10.199 1.00 40.32 H new ATOM 0 HD3 LYS A 38 10.743 -8.827 11.424 1.00 40.32 H new ATOM 0 HE2 LYS A 38 8.043 -8.770 10.005 1.00 73.12 H new ATOM 0 HE3 LYS A 38 8.320 -9.374 11.627 1.00 73.12 H new ATOM 0 HZ1 LYS A 38 7.459 -7.144 11.713 1.00 40.35 H new ATOM 0 HZ2 LYS A 38 9.061 -7.130 12.277 1.00 40.35 H new ATOM 0 HZ3 LYS A 38 8.705 -6.562 10.717 1.00 40.35 H new ATOM 626 N ILE A 39 11.251 -5.199 8.301 1.00 5.35 N ATOM 627 CA ILE A 39 10.744 -4.008 8.848 1.00 24.52 C ATOM 628 C ILE A 39 9.462 -4.374 9.606 1.00 33.14 C ATOM 629 O ILE A 39 8.374 -4.390 9.023 1.00 34.12 O ATOM 630 CB ILE A 39 10.517 -2.918 7.750 1.00 31.11 C ATOM 631 CG1 ILE A 39 9.833 -1.659 8.286 1.00 72.14 C ATOM 632 CG2 ILE A 39 9.792 -3.463 6.531 1.00 43.02 C ATOM 633 CD1 ILE A 39 10.578 -0.961 9.406 1.00 61.31 C ATOM 634 OXT ILE A 39 9.564 -4.731 10.802 1.00 0.00 O ATOM 0 H ILE A 39 10.696 -5.568 7.529 1.00 5.35 H new ATOM 0 HA ILE A 39 11.460 -3.559 9.537 1.00 24.52 H new ATOM 0 HB ILE A 39 11.515 -2.620 7.429 1.00 31.11 H new ATOM 0 HG12 ILE A 39 9.700 -0.956 7.463 1.00 72.14 H new ATOM 0 HG13 ILE A 39 8.838 -1.926 8.641 1.00 72.14 H new ATOM 0 HG21 ILE A 39 9.660 -2.666 5.800 1.00 43.02 H new ATOM 0 HG22 ILE A 39 10.379 -4.268 6.088 1.00 43.02 H new ATOM 0 HG23 ILE A 39 8.816 -3.847 6.829 1.00 43.02 H new ATOM 0 HD11 ILE A 39 10.019 -0.080 9.722 1.00 61.31 H new ATOM 0 HD12 ILE A 39 10.688 -1.642 10.250 1.00 61.31 H new ATOM 0 HD13 ILE A 39 11.564 -0.657 9.053 1.00 61.31 H new TER 646 ILE A 39