USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 431 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 58 THR OG1 : rot 154:sc= 1.14 USER MOD Set 1.2: A 61 SER OG : rot 103:sc= 1.52 USER MOD Set 2.1: A 35 GLN : amide:sc= 0.745 K(o=1.6,f=-1.8) USER MOD Set 2.2: A 37 LYS NZ :NH3+ -172:sc= 0.837 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.733 K(o=0.73,f=-8!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.624 K(o=0.62,f=-3.3!) USER MOD Single : A 39 SER OG : rot 102:sc= 1.44 USER MOD Single : A 43 LYS NZ :NH3+ 139:sc= 0.5 (180deg=-0.0762) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.282 X(o=-0.28,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -18.551 3.596 3.942 1.00 1.00 N ATOM 32 CA GLU A 3 -17.251 3.188 4.447 1.00 1.00 C ATOM 33 C GLU A 3 -16.597 2.193 3.488 1.00 1.00 C ATOM 34 O GLU A 3 -17.218 1.206 3.092 1.00 1.00 O ATOM 35 CB GLU A 3 -17.372 2.596 5.853 1.00 1.00 C ATOM 36 CG GLU A 3 -17.946 3.623 6.832 1.00 1.00 C ATOM 37 CD GLU A 3 -18.046 3.039 8.243 1.00 1.00 C ATOM 38 OE1 GLU A 3 -17.711 1.863 8.452 1.00 1.00 O ATOM 39 OE2 GLU A 3 -18.488 3.853 9.140 1.00 1.00 O ATOM 0 HA GLU A 3 -16.614 4.070 4.512 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -18.013 1.715 5.827 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -16.392 2.267 6.199 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -17.313 4.511 6.846 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -18.933 3.940 6.495 1.00 1.00 H new ATOM 46 N CYS A 4 -15.352 2.484 3.141 1.00 1.00 N ATOM 47 CA CYS A 4 -14.572 1.576 2.318 1.00 1.00 C ATOM 48 C CYS A 4 -13.265 1.266 3.051 1.00 1.00 C ATOM 49 O CYS A 4 -12.617 2.168 3.579 1.00 1.00 O ATOM 50 CB CYS A 4 -14.321 2.149 0.922 1.00 1.00 C ATOM 51 SG CYS A 4 -15.836 2.538 -0.030 1.00 1.00 S ATOM 0 H CYS A 4 -14.864 3.337 3.415 1.00 1.00 H new ATOM 0 HA CYS A 4 -15.130 0.652 2.164 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -13.726 3.057 1.019 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -13.724 1.436 0.353 1.00 1.00 H new ATOM 56 N ASP A 5 -12.916 -0.013 3.059 1.00 1.00 N ATOM 57 CA ASP A 5 -11.588 -0.423 3.482 1.00 1.00 C ATOM 58 C ASP A 5 -10.598 -0.188 2.338 1.00 1.00 C ATOM 59 O ASP A 5 -9.403 -0.018 2.574 1.00 1.00 O ATOM 60 CB ASP A 5 -11.558 -1.912 3.833 1.00 1.00 C ATOM 61 CG ASP A 5 -12.373 -2.301 5.069 1.00 1.00 C ATOM 62 OD1 ASP A 5 -12.341 -1.446 6.033 1.00 1.00 O ATOM 63 OD2 ASP A 5 -13.004 -3.368 5.108 1.00 1.00 O ATOM 0 H ASP A 5 -13.530 -0.778 2.779 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.318 0.161 4.362 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -11.928 -2.479 2.979 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.522 -2.212 3.990 1.00 1.00 H new ATOM 68 N CYS A 6 -11.133 -0.183 1.127 1.00 1.00 N ATOM 69 CA CYS A 6 -10.306 -0.014 -0.056 1.00 1.00 C ATOM 70 C CYS A 6 -10.550 1.390 -0.614 1.00 1.00 C ATOM 71 O CYS A 6 -11.462 2.087 -0.174 1.00 1.00 O ATOM 72 CB CYS A 6 -10.580 -1.099 -1.098 1.00 1.00 C ATOM 73 SG CYS A 6 -10.359 -2.813 -0.498 1.00 1.00 S ATOM 0 H CYS A 6 -12.129 -0.293 0.939 1.00 1.00 H new ATOM 0 HA CYS A 6 -9.255 -0.120 0.213 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -11.602 -0.985 -1.461 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -9.920 -0.939 -1.950 1.00 1.00 H new ATOM 78 N SER A 7 -9.718 1.761 -1.577 1.00 1.00 N ATOM 79 CA SER A 7 -9.907 3.014 -2.287 1.00 1.00 C ATOM 80 C SER A 7 -10.736 2.779 -3.552 1.00 1.00 C ATOM 81 O SER A 7 -11.173 3.731 -4.198 1.00 1.00 O ATOM 82 CB SER A 7 -8.564 3.653 -2.644 1.00 1.00 C ATOM 83 OG SER A 7 -7.796 3.966 -1.485 1.00 1.00 O ATOM 0 H SER A 7 -8.912 1.215 -1.882 1.00 1.00 H new ATOM 0 HA SER A 7 -10.442 3.701 -1.632 1.00 1.00 H new ATOM 0 HB2 SER A 7 -7.998 2.974 -3.281 1.00 1.00 H new ATOM 0 HB3 SER A 7 -8.737 4.562 -3.220 1.00 1.00 H new ATOM 0 HG SER A 7 -6.945 4.370 -1.756 1.00 1.00 H new ATOM 89 N SER A 8 -10.928 1.507 -3.867 1.00 1.00 N ATOM 90 CA SER A 8 -11.583 1.135 -5.109 1.00 1.00 C ATOM 91 C SER A 8 -12.497 -0.070 -4.877 1.00 1.00 C ATOM 92 O SER A 8 -12.211 -0.917 -4.032 1.00 1.00 O ATOM 93 CB SER A 8 -10.557 0.822 -6.200 1.00 1.00 C ATOM 94 OG SER A 8 -9.750 1.952 -6.514 1.00 1.00 O ATOM 0 H SER A 8 -10.641 0.721 -3.284 1.00 1.00 H new ATOM 0 HA SER A 8 -12.184 1.979 -5.446 1.00 1.00 H new ATOM 0 HB2 SER A 8 -9.919 0.001 -5.873 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.074 0.485 -7.098 1.00 1.00 H new ATOM 0 HG SER A 8 -9.107 1.711 -7.213 1.00 1.00 H new ATOM 100 N PRO A 9 -13.605 -0.111 -5.665 1.00 1.00 N ATOM 101 CA PRO A 9 -14.469 -1.279 -5.682 1.00 1.00 C ATOM 102 C PRO A 9 -13.827 -2.423 -6.469 1.00 1.00 C ATOM 103 O PRO A 9 -14.122 -3.592 -6.225 1.00 1.00 O ATOM 104 CB PRO A 9 -15.773 -0.796 -6.294 1.00 1.00 C ATOM 105 CG PRO A 9 -15.438 0.497 -7.020 1.00 1.00 C ATOM 106 CD PRO A 9 -14.065 0.951 -6.555 1.00 1.00 C ATOM 0 HA PRO A 9 -14.640 -1.690 -4.687 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.179 -1.537 -6.983 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.527 -0.628 -5.525 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.443 0.341 -8.099 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -16.186 1.260 -6.804 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.386 1.084 -7.397 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -14.119 1.908 -6.035 1.00 1.00 H new ATOM 114 N GLU A 10 -12.960 -2.047 -7.397 1.00 1.00 N ATOM 115 CA GLU A 10 -12.285 -3.026 -8.232 1.00 1.00 C ATOM 116 C GLU A 10 -11.162 -3.710 -7.447 1.00 1.00 C ATOM 117 O GLU A 10 -10.649 -4.745 -7.866 1.00 1.00 O ATOM 118 CB GLU A 10 -11.745 -2.379 -9.509 1.00 1.00 C ATOM 119 CG GLU A 10 -12.888 -1.891 -10.402 1.00 1.00 C ATOM 120 CD GLU A 10 -12.348 -1.233 -11.672 1.00 1.00 C ATOM 121 OE1 GLU A 10 -12.055 -0.027 -11.670 1.00 1.00 O ATOM 122 OE2 GLU A 10 -12.235 -2.019 -12.688 1.00 1.00 O ATOM 0 H GLU A 10 -12.709 -1.077 -7.589 1.00 1.00 H new ATOM 0 HA GLU A 10 -13.010 -3.784 -8.527 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -11.097 -1.541 -9.251 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -11.134 -3.098 -10.055 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -13.530 -2.730 -10.668 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -13.505 -1.179 -9.853 1.00 1.00 H new ATOM 129 N ASN A 11 -10.816 -3.101 -6.322 1.00 1.00 N ATOM 130 CA ASN A 11 -9.857 -3.703 -5.411 1.00 1.00 C ATOM 131 C ASN A 11 -10.349 -5.093 -5.005 1.00 1.00 C ATOM 132 O ASN A 11 -11.427 -5.229 -4.427 1.00 1.00 O ATOM 133 CB ASN A 11 -9.703 -2.865 -4.142 1.00 1.00 C ATOM 134 CG ASN A 11 -8.464 -3.289 -3.351 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.279 -4.446 -3.011 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.629 -2.291 -3.079 1.00 1.00 N ATOM 0 H ASN A 11 -11.182 -2.198 -6.021 1.00 1.00 H new ATOM 0 HA ASN A 11 -8.896 -3.761 -5.922 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.627 -1.810 -4.406 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.591 -2.975 -3.520 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -6.772 -2.471 -2.556 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -7.845 -1.345 -3.394 1.00 1.00 H new ATOM 143 N PRO A 12 -9.515 -6.117 -5.330 1.00 1.00 N ATOM 144 CA PRO A 12 -9.938 -7.500 -5.190 1.00 1.00 C ATOM 145 C PRO A 12 -9.944 -7.926 -3.721 1.00 1.00 C ATOM 146 O PRO A 12 -10.484 -8.976 -3.377 1.00 1.00 O ATOM 147 CB PRO A 12 -8.959 -8.298 -6.037 1.00 1.00 C ATOM 148 CG PRO A 12 -7.754 -7.395 -6.242 1.00 1.00 C ATOM 149 CD PRO A 12 -8.153 -5.985 -5.837 1.00 1.00 C ATOM 0 HA PRO A 12 -10.961 -7.663 -5.528 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -8.673 -9.223 -5.536 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -9.405 -8.577 -6.992 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -6.912 -7.740 -5.642 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -7.434 -7.417 -7.284 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.483 -5.588 -5.074 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -8.111 -5.302 -6.686 1.00 1.00 H new ATOM 157 N CYS A 13 -9.336 -7.089 -2.893 1.00 1.00 N ATOM 158 CA CYS A 13 -9.348 -7.315 -1.458 1.00 1.00 C ATOM 159 C CYS A 13 -10.749 -6.995 -0.932 1.00 1.00 C ATOM 160 O CYS A 13 -11.166 -7.525 0.097 1.00 1.00 O ATOM 161 CB CYS A 13 -8.269 -6.494 -0.747 1.00 1.00 C ATOM 162 SG CYS A 13 -6.579 -6.708 -1.412 1.00 1.00 S ATOM 0 H CYS A 13 -8.832 -6.253 -3.189 1.00 1.00 H new ATOM 0 HA CYS A 13 -9.113 -8.359 -1.250 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.537 -5.439 -0.807 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.265 -6.763 0.309 1.00 1.00 H new ATOM 167 N CYS A 14 -11.436 -6.129 -1.662 1.00 1.00 N ATOM 168 CA CYS A 14 -12.783 -5.736 -1.286 1.00 1.00 C ATOM 169 C CYS A 14 -13.765 -6.398 -2.254 1.00 1.00 C ATOM 170 O CYS A 14 -13.402 -6.728 -3.382 1.00 1.00 O ATOM 171 CB CYS A 14 -12.943 -4.213 -1.263 1.00 1.00 C ATOM 172 SG CYS A 14 -12.149 -3.380 0.160 1.00 1.00 S ATOM 0 H CYS A 14 -11.085 -5.688 -2.512 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.992 -6.073 -0.271 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.527 -3.804 -2.184 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -14.006 -3.973 -1.259 1.00 1.00 H new ATOM 177 N ASP A 15 -14.990 -6.571 -1.778 1.00 1.00 N ATOM 178 CA ASP A 15 -16.119 -6.771 -2.670 1.00 1.00 C ATOM 179 C ASP A 15 -16.672 -5.409 -3.098 1.00 1.00 C ATOM 180 O ASP A 15 -16.577 -4.436 -2.353 1.00 1.00 O ATOM 181 CB ASP A 15 -17.242 -7.541 -1.975 1.00 1.00 C ATOM 182 CG ASP A 15 -18.338 -8.067 -2.904 1.00 1.00 C ATOM 183 OD1 ASP A 15 -18.122 -9.243 -3.390 1.00 1.00 O ATOM 184 OD2 ASP A 15 -19.345 -7.389 -3.152 1.00 1.00 O ATOM 0 H ASP A 15 -15.225 -6.577 -0.785 1.00 1.00 H new ATOM 0 HA ASP A 15 -15.771 -7.342 -3.531 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.806 -8.384 -1.439 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.700 -6.891 -1.229 1.00 1.00 H new ATOM 189 N ALA A 16 -17.238 -5.386 -4.295 1.00 1.00 N ATOM 190 CA ALA A 16 -17.706 -4.139 -4.877 1.00 1.00 C ATOM 191 C ALA A 16 -18.914 -3.634 -4.086 1.00 1.00 C ATOM 192 O ALA A 16 -19.112 -2.428 -3.951 1.00 1.00 O ATOM 193 CB ALA A 16 -18.028 -4.355 -6.357 1.00 1.00 C ATOM 0 H ALA A 16 -17.383 -6.210 -4.878 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.931 -3.375 -4.820 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -18.379 -3.420 -6.793 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -17.131 -4.685 -6.880 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.804 -5.114 -6.453 1.00 1.00 H new ATOM 199 N ALA A 17 -19.691 -4.582 -3.584 1.00 1.00 N ATOM 200 CA ALA A 17 -20.956 -4.256 -2.948 1.00 1.00 C ATOM 201 C ALA A 17 -20.687 -3.614 -1.586 1.00 1.00 C ATOM 202 O ALA A 17 -21.333 -2.632 -1.220 1.00 1.00 O ATOM 203 CB ALA A 17 -21.813 -5.518 -2.839 1.00 1.00 C ATOM 0 H ALA A 17 -19.469 -5.577 -3.605 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.512 -3.535 -3.548 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.762 -5.273 -2.362 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -22.000 -5.918 -3.836 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -21.288 -6.264 -2.242 1.00 1.00 H new ATOM 209 N THR A 18 -19.734 -4.193 -0.872 1.00 1.00 N ATOM 210 CA THR A 18 -19.442 -3.755 0.482 1.00 1.00 C ATOM 211 C THR A 18 -18.418 -2.619 0.466 1.00 1.00 C ATOM 212 O THR A 18 -18.426 -1.758 1.344 1.00 1.00 O ATOM 213 CB THR A 18 -18.984 -4.975 1.285 1.00 1.00 C ATOM 214 OG1 THR A 18 -17.802 -5.406 0.617 1.00 1.00 O ATOM 215 CG2 THR A 18 -19.943 -6.159 1.148 1.00 1.00 C ATOM 0 H THR A 18 -19.153 -4.962 -1.206 1.00 1.00 H new ATOM 0 HA THR A 18 -20.329 -3.344 0.965 1.00 1.00 H new ATOM 0 HB THR A 18 -18.890 -4.704 2.337 1.00 1.00 H new ATOM 0 HG1 THR A 18 -17.437 -6.193 1.073 1.00 1.00 H new ATOM 0 HG21 THR A 18 -19.572 -6.998 1.737 1.00 1.00 H new ATOM 0 HG22 THR A 18 -20.930 -5.871 1.509 1.00 1.00 H new ATOM 0 HG23 THR A 18 -20.011 -6.453 0.101 1.00 1.00 H new ATOM 223 N CYS A 19 -17.560 -2.653 -0.543 1.00 1.00 N ATOM 224 CA CYS A 19 -16.457 -1.710 -0.619 1.00 1.00 C ATOM 225 C CYS A 19 -15.463 -2.041 0.496 1.00 1.00 C ATOM 226 O CYS A 19 -14.600 -1.229 0.824 1.00 1.00 O ATOM 227 CB CYS A 19 -16.944 -0.262 -0.538 1.00 1.00 C ATOM 228 SG CYS A 19 -15.863 0.959 -1.372 1.00 1.00 S ATOM 0 H CYS A 19 -17.606 -3.319 -1.315 1.00 1.00 H new ATOM 0 HA CYS A 19 -15.961 -1.804 -1.585 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -17.940 -0.203 -0.976 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.040 0.016 0.512 1.00 1.00 H new ATOM 233 N LYS A 20 -15.619 -3.236 1.048 1.00 1.00 N ATOM 234 CA LYS A 20 -14.925 -3.590 2.274 1.00 1.00 C ATOM 235 C LYS A 20 -14.389 -5.019 2.157 1.00 1.00 C ATOM 236 O LYS A 20 -14.828 -5.781 1.299 1.00 1.00 O ATOM 237 CB LYS A 20 -15.832 -3.370 3.486 1.00 1.00 C ATOM 238 CG LYS A 20 -15.793 -1.910 3.943 1.00 1.00 C ATOM 239 CD LYS A 20 -16.847 -1.646 5.021 1.00 1.00 C ATOM 240 CE LYS A 20 -16.419 -2.239 6.365 1.00 1.00 C ATOM 241 NZ LYS A 20 -17.336 -1.799 7.440 1.00 1.00 N ATOM 0 H LYS A 20 -16.216 -3.971 0.668 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.065 -2.938 2.427 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -16.855 -3.649 3.234 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -15.517 -4.019 4.303 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -14.803 -1.673 4.332 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.967 -1.253 3.091 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -17.003 -0.572 5.127 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -17.800 -2.078 4.716 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -16.415 -3.327 6.305 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -15.400 -1.929 6.598 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -17.032 -2.210 8.346 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -17.319 -0.761 7.508 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -18.302 -2.116 7.223 1.00 1.00 H new ATOM 254 N LEU A 21 -13.447 -5.337 3.034 1.00 1.00 N ATOM 255 CA LEU A 21 -12.604 -6.503 2.835 1.00 1.00 C ATOM 256 C LEU A 21 -13.478 -7.758 2.794 1.00 1.00 C ATOM 257 O LEU A 21 -14.393 -7.908 3.603 1.00 1.00 O ATOM 258 CB LEU A 21 -11.503 -6.554 3.896 1.00 1.00 C ATOM 259 CG LEU A 21 -10.527 -5.377 3.907 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.851 -5.237 5.272 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.507 -5.498 2.773 1.00 1.00 C ATOM 0 H LEU A 21 -13.250 -4.807 3.883 1.00 1.00 H new ATOM 0 HA LEU A 21 -12.089 -6.442 1.876 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.974 -6.619 4.877 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.932 -7.472 3.755 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.095 -4.463 3.733 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.162 -4.393 5.252 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.608 -5.069 6.038 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.300 -6.149 5.500 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.825 -4.648 2.804 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.941 -6.422 2.890 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -10.027 -5.511 1.815 1.00 1.00 H new ATOM 273 N ARG A 22 -13.166 -8.627 1.845 1.00 1.00 N ATOM 274 CA ARG A 22 -13.738 -9.963 1.835 1.00 1.00 C ATOM 275 C ARG A 22 -12.924 -10.896 2.733 1.00 1.00 C ATOM 276 O ARG A 22 -13.451 -11.452 3.696 1.00 1.00 O ATOM 277 CB ARG A 22 -13.775 -10.536 0.416 1.00 1.00 C ATOM 278 CG ARG A 22 -13.941 -9.423 -0.620 1.00 1.00 C ATOM 279 CD ARG A 22 -14.335 -9.997 -1.983 1.00 1.00 C ATOM 280 NE ARG A 22 -13.225 -10.810 -2.529 1.00 1.00 N ATOM 281 CZ ARG A 22 -13.313 -11.554 -3.652 1.00 1.00 C ATOM 282 NH1 ARG A 22 -14.433 -11.527 -4.406 1.00 1.00 N ATOM 283 NH2 ARG A 22 -12.288 -12.308 -4.002 1.00 1.00 N ATOM 0 H ARG A 22 -12.524 -8.432 1.077 1.00 1.00 H new ATOM 0 HA ARG A 22 -14.758 -9.889 2.212 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -12.856 -11.087 0.219 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -14.598 -11.246 0.328 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -14.702 -8.719 -0.284 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -13.009 -8.865 -0.712 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -15.231 -10.610 -1.884 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -14.577 -9.188 -2.672 1.00 1.00 H new ATOM 0 HE ARG A 22 -12.338 -10.808 -2.025 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -15.221 -10.941 -4.128 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -14.491 -12.092 -5.253 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -11.446 -12.323 -3.427 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -12.338 -12.876 -4.848 1.00 1.00 H new ATOM 296 N PRO A 23 -11.620 -11.042 2.378 1.00 1.00 N ATOM 297 CA PRO A 23 -10.840 -12.176 2.846 1.00 1.00 C ATOM 298 C PRO A 23 -10.457 -12.009 4.317 1.00 1.00 C ATOM 299 O PRO A 23 -10.878 -11.053 4.968 1.00 1.00 O ATOM 300 CB PRO A 23 -9.635 -12.233 1.920 1.00 1.00 C ATOM 301 CG PRO A 23 -9.544 -10.861 1.270 1.00 1.00 C ATOM 302 CD PRO A 23 -10.855 -10.136 1.527 1.00 1.00 C ATOM 0 HA PRO A 23 -11.397 -13.113 2.812 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -8.726 -12.463 2.476 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -9.756 -13.014 1.169 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -8.708 -10.297 1.684 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -9.364 -10.957 0.199 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -10.688 -9.178 2.019 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -11.382 -9.928 0.596 1.00 1.00 H new ATOM 310 N GLY A 24 -9.661 -12.953 4.799 1.00 1.00 N ATOM 311 CA GLY A 24 -8.982 -12.781 6.072 1.00 1.00 C ATOM 312 C GLY A 24 -7.825 -11.786 5.946 1.00 1.00 C ATOM 313 O GLY A 24 -6.667 -12.148 6.144 1.00 1.00 O ATOM 0 H GLY A 24 -9.471 -13.839 4.331 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -9.690 -12.428 6.821 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -8.604 -13.742 6.419 1.00 1.00 H new ATOM 317 N ALA A 25 -8.181 -10.552 5.618 1.00 1.00 N ATOM 318 CA ALA A 25 -7.193 -9.580 5.184 1.00 1.00 C ATOM 319 C ALA A 25 -7.084 -8.468 6.228 1.00 1.00 C ATOM 320 O ALA A 25 -7.937 -8.350 7.106 1.00 1.00 O ATOM 321 CB ALA A 25 -7.576 -9.046 3.802 1.00 1.00 C ATOM 0 H ALA A 25 -9.139 -10.204 5.644 1.00 1.00 H new ATOM 0 HA ALA A 25 -6.211 -10.045 5.094 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.835 -8.316 3.476 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.611 -9.871 3.090 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.555 -8.570 3.854 1.00 1.00 H new ATOM 327 N GLN A 26 -6.026 -7.681 6.099 1.00 1.00 N ATOM 328 CA GLN A 26 -5.818 -6.555 6.995 1.00 1.00 C ATOM 329 C GLN A 26 -6.236 -5.250 6.313 1.00 1.00 C ATOM 330 O GLN A 26 -6.979 -4.457 6.888 1.00 1.00 O ATOM 331 CB GLN A 26 -4.362 -6.487 7.461 1.00 1.00 C ATOM 332 CG GLN A 26 -3.966 -7.761 8.210 1.00 1.00 C ATOM 333 CD GLN A 26 -2.489 -7.725 8.610 1.00 1.00 C ATOM 334 OE1 GLN A 26 -1.600 -8.018 7.829 1.00 1.00 O ATOM 335 NE2 GLN A 26 -2.280 -7.350 9.869 1.00 1.00 N ATOM 0 H GLN A 26 -5.304 -7.800 5.388 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.442 -6.698 7.877 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.707 -6.348 6.601 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.224 -5.622 8.109 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.585 -7.871 9.100 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -4.155 -8.631 7.581 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -3.071 -7.118 10.470 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -1.329 -7.294 10.233 1.00 1.00 H new ATOM 344 N CYS A 27 -5.743 -5.071 5.097 1.00 1.00 N ATOM 345 CA CYS A 27 -5.932 -3.816 4.390 1.00 1.00 C ATOM 346 C CYS A 27 -6.236 -4.130 2.924 1.00 1.00 C ATOM 347 O CYS A 27 -6.043 -5.259 2.475 1.00 1.00 O ATOM 348 CB CYS A 27 -4.719 -2.895 4.536 1.00 1.00 C ATOM 349 SG CYS A 27 -3.104 -3.700 4.232 1.00 1.00 S ATOM 0 H CYS A 27 -5.213 -5.774 4.583 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.771 -3.274 4.826 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -4.829 -2.060 3.844 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.717 -2.477 5.543 1.00 1.00 H new ATOM 354 N GLY A 28 -6.707 -3.111 2.218 1.00 1.00 N ATOM 355 CA GLY A 28 -6.898 -3.221 0.782 1.00 1.00 C ATOM 356 C GLY A 28 -5.884 -2.359 0.027 1.00 1.00 C ATOM 357 O GLY A 28 -5.439 -2.726 -1.059 1.00 1.00 O ATOM 0 H GLY A 28 -6.962 -2.206 2.614 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.795 -4.262 0.476 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -7.910 -2.911 0.521 1.00 1.00 H new ATOM 361 N GLU A 29 -5.550 -1.228 0.632 1.00 1.00 N ATOM 362 CA GLU A 29 -4.696 -0.253 -0.023 1.00 1.00 C ATOM 363 C GLU A 29 -3.650 0.280 0.958 1.00 1.00 C ATOM 364 O GLU A 29 -3.766 0.076 2.167 1.00 1.00 O ATOM 365 CB GLU A 29 -5.521 0.889 -0.618 1.00 1.00 C ATOM 366 CG GLU A 29 -5.739 0.684 -2.119 1.00 1.00 C ATOM 367 CD GLU A 29 -4.556 1.223 -2.923 1.00 1.00 C ATOM 368 OE1 GLU A 29 -3.431 1.291 -2.404 1.00 1.00 O ATOM 369 OE2 GLU A 29 -4.833 1.577 -4.132 1.00 1.00 O ATOM 0 H GLU A 29 -5.856 -0.966 1.569 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.178 -0.748 -0.844 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.484 0.948 -0.112 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.012 1.838 -0.447 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -5.873 -0.377 -2.329 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -6.654 1.188 -2.429 1.00 1.00 H new ATOM 376 N GLY A 30 -2.652 0.953 0.404 1.00 1.00 N ATOM 377 CA GLY A 30 -1.569 1.487 1.212 1.00 1.00 C ATOM 378 C GLY A 30 -0.208 1.100 0.628 1.00 1.00 C ATOM 379 O GLY A 30 -0.060 0.026 0.050 1.00 1.00 O ATOM 0 H GLY A 30 -2.571 1.141 -0.595 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -1.651 2.573 1.265 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -1.652 1.111 2.232 1.00 1.00 H new ATOM 383 N LEU A 31 0.750 1.999 0.800 1.00 1.00 N ATOM 384 CA LEU A 31 2.083 1.783 0.262 1.00 1.00 C ATOM 385 C LEU A 31 2.719 0.578 0.957 1.00 1.00 C ATOM 386 O LEU A 31 3.572 -0.095 0.380 1.00 1.00 O ATOM 387 CB LEU A 31 2.915 3.063 0.366 1.00 1.00 C ATOM 388 CG LEU A 31 2.484 4.219 -0.538 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.920 5.564 0.047 1.00 1.00 C ATOM 390 CD2 LEU A 31 2.999 4.020 -1.965 1.00 1.00 C ATOM 0 H LEU A 31 0.630 2.878 1.304 1.00 1.00 H new ATOM 0 HA LEU A 31 2.032 1.548 -0.801 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.888 3.407 1.400 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.952 2.818 0.139 1.00 1.00 H new ATOM 0 HG LEU A 31 1.395 4.227 -0.587 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.601 6.369 -0.615 1.00 1.00 H new ATOM 0 HD12 LEU A 31 2.464 5.699 1.028 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.005 5.583 0.145 1.00 1.00 H new ATOM 0 HD21 LEU A 31 2.679 4.856 -2.587 1.00 1.00 H new ATOM 0 HD22 LEU A 31 4.088 3.971 -1.955 1.00 1.00 H new ATOM 0 HD23 LEU A 31 2.598 3.091 -2.370 1.00 1.00 H new ATOM 402 N CYS A 32 2.279 0.341 2.184 1.00 1.00 N ATOM 403 CA CYS A 32 2.851 -0.723 2.991 1.00 1.00 C ATOM 404 C CYS A 32 1.832 -1.862 3.074 1.00 1.00 C ATOM 405 O CYS A 32 1.922 -2.717 3.954 1.00 1.00 O ATOM 406 CB CYS A 32 3.261 -0.223 4.378 1.00 1.00 C ATOM 407 SG CYS A 32 4.306 -1.382 5.333 1.00 1.00 S ATOM 0 H CYS A 32 1.533 0.868 2.639 1.00 1.00 H new ATOM 0 HA CYS A 32 3.766 -1.087 2.523 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.797 0.719 4.265 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.360 -0.010 4.953 1.00 1.00 H new ATOM 412 N CYS A 33 0.888 -1.838 2.145 1.00 1.00 N ATOM 413 CA CYS A 33 -0.102 -2.898 2.056 1.00 1.00 C ATOM 414 C CYS A 33 0.209 -3.741 0.818 1.00 1.00 C ATOM 415 O CYS A 33 0.286 -3.216 -0.292 1.00 1.00 O ATOM 416 CB CYS A 33 -1.527 -2.342 2.025 1.00 1.00 C ATOM 417 SG CYS A 33 -2.844 -3.594 2.224 1.00 1.00 S ATOM 0 H CYS A 33 0.788 -1.101 1.447 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.048 -3.525 2.946 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.629 -1.599 2.816 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.679 -1.823 1.079 1.00 1.00 H new ATOM 422 N GLU A 34 0.377 -5.035 1.049 1.00 1.00 N ATOM 423 CA GLU A 34 0.426 -5.990 -0.045 1.00 1.00 C ATOM 424 C GLU A 34 -0.176 -7.328 0.392 1.00 1.00 C ATOM 425 O GLU A 34 -0.141 -7.672 1.571 1.00 1.00 O ATOM 426 CB GLU A 34 1.858 -6.172 -0.550 1.00 1.00 C ATOM 427 CG GLU A 34 2.872 -5.706 0.497 1.00 1.00 C ATOM 428 CD GLU A 34 4.298 -6.081 0.085 1.00 1.00 C ATOM 429 OE1 GLU A 34 4.551 -5.960 -1.174 1.00 1.00 O ATOM 430 OE2 GLU A 34 5.108 -6.468 0.940 1.00 1.00 O ATOM 0 H GLU A 34 0.481 -5.444 1.978 1.00 1.00 H new ATOM 0 HA GLU A 34 -0.168 -5.598 -0.871 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.033 -7.221 -0.789 1.00 1.00 H new ATOM 0 HB3 GLU A 34 1.997 -5.608 -1.472 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.799 -4.626 0.624 1.00 1.00 H new ATOM 0 HG3 GLU A 34 2.638 -6.157 1.461 1.00 1.00 H new ATOM 437 N GLN A 35 -0.711 -8.046 -0.585 1.00 1.00 N ATOM 438 CA GLN A 35 -1.448 -9.266 -0.299 1.00 1.00 C ATOM 439 C GLN A 35 -2.650 -8.962 0.598 1.00 1.00 C ATOM 440 O GLN A 35 -3.122 -9.834 1.326 1.00 1.00 O ATOM 441 CB GLN A 35 -0.540 -10.318 0.338 1.00 1.00 C ATOM 442 CG GLN A 35 -1.047 -11.732 0.044 1.00 1.00 C ATOM 443 CD GLN A 35 -0.351 -12.760 0.938 1.00 1.00 C ATOM 444 OE1 GLN A 35 -0.928 -13.309 1.863 1.00 1.00 O ATOM 445 NE2 GLN A 35 0.916 -12.992 0.610 1.00 1.00 N ATOM 0 H GLN A 35 -0.649 -7.807 -1.575 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.816 -9.674 -1.240 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.475 -10.206 -0.043 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.496 -10.161 1.416 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -2.124 -11.776 0.203 1.00 1.00 H new ATOM 0 HG3 GLN A 35 -0.869 -11.976 -1.003 1.00 1.00 H new ATOM 0 HE21 GLN A 35 1.338 -12.498 -0.176 1.00 1.00 H new ATOM 0 HE22 GLN A 35 1.466 -13.664 1.145 1.00 1.00 H new ATOM 454 N CYS A 36 -3.110 -7.722 0.517 1.00 1.00 N ATOM 455 CA CYS A 36 -4.214 -7.278 1.351 1.00 1.00 C ATOM 456 C CYS A 36 -3.766 -7.338 2.812 1.00 1.00 C ATOM 457 O CYS A 36 -4.596 -7.436 3.715 1.00 1.00 O ATOM 458 CB CYS A 36 -5.476 -8.106 1.105 1.00 1.00 C ATOM 459 SG CYS A 36 -5.865 -8.411 -0.656 1.00 1.00 S ATOM 0 H CYS A 36 -2.738 -7.011 -0.113 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.477 -6.252 1.096 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -5.367 -9.066 1.610 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -6.322 -7.597 1.566 1.00 1.00 H new ATOM 464 N LYS A 37 -2.456 -7.276 3.000 1.00 1.00 N ATOM 465 CA LYS A 37 -1.881 -7.446 4.323 1.00 1.00 C ATOM 466 C LYS A 37 -0.804 -6.382 4.547 1.00 1.00 C ATOM 467 O LYS A 37 -0.363 -5.732 3.600 1.00 1.00 O ATOM 468 CB LYS A 37 -1.378 -8.879 4.510 1.00 1.00 C ATOM 469 CG LYS A 37 -2.548 -9.861 4.612 1.00 1.00 C ATOM 470 CD LYS A 37 -2.056 -11.308 4.541 1.00 1.00 C ATOM 471 CE LYS A 37 -3.230 -12.279 4.393 1.00 1.00 C ATOM 472 NZ LYS A 37 -2.737 -13.650 4.135 1.00 1.00 N ATOM 0 H LYS A 37 -1.776 -7.110 2.258 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.641 -7.298 5.090 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.738 -9.156 3.672 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.768 -8.940 5.411 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -3.082 -9.700 5.548 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -3.256 -9.674 3.805 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -1.375 -11.424 3.698 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -1.491 -11.549 5.442 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -3.835 -12.268 5.299 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -3.875 -11.958 3.575 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -3.539 -14.270 3.903 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -2.070 -13.635 3.338 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -2.255 -14.011 4.983 1.00 1.00 H new ATOM 485 N PHE A 38 -0.411 -6.239 5.804 1.00 1.00 N ATOM 486 CA PHE A 38 0.642 -5.302 6.156 1.00 1.00 C ATOM 487 C PHE A 38 2.023 -5.886 5.845 1.00 1.00 C ATOM 488 O PHE A 38 2.330 -7.007 6.244 1.00 1.00 O ATOM 489 CB PHE A 38 0.535 -5.053 7.661 1.00 1.00 C ATOM 490 CG PHE A 38 -0.554 -4.052 8.050 1.00 1.00 C ATOM 491 CD1 PHE A 38 -1.813 -4.190 7.555 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.263 -3.023 8.892 1.00 1.00 C ATOM 493 CE1 PHE A 38 -2.824 -3.260 7.917 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.274 -2.094 9.253 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.533 -2.232 8.757 1.00 1.00 C ATOM 0 H PHE A 38 -0.803 -6.756 6.591 1.00 1.00 H new ATOM 0 HA PHE A 38 0.528 -4.382 5.582 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.339 -6.001 8.163 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.495 -4.691 8.028 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.044 -5.006 6.887 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.737 -2.913 9.285 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -3.824 -3.370 7.525 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -1.043 -1.278 9.921 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.302 -1.524 9.031 1.00 1.00 H new ATOM 505 N SER A 39 2.817 -5.099 5.135 1.00 1.00 N ATOM 506 CA SER A 39 4.135 -5.544 4.719 1.00 1.00 C ATOM 507 C SER A 39 5.104 -5.484 5.903 1.00 1.00 C ATOM 508 O SER A 39 4.694 -5.218 7.032 1.00 1.00 O ATOM 509 CB SER A 39 4.663 -4.698 3.559 1.00 1.00 C ATOM 510 OG SER A 39 5.985 -5.072 3.184 1.00 1.00 O ATOM 0 H SER A 39 2.572 -4.155 4.837 1.00 1.00 H new ATOM 0 HA SER A 39 4.054 -6.575 4.373 1.00 1.00 H new ATOM 0 HB2 SER A 39 3.999 -4.805 2.701 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.651 -3.646 3.843 1.00 1.00 H new ATOM 0 HG SER A 39 5.952 -5.624 2.375 1.00 1.00 H new ATOM 516 N ARG A 40 6.371 -5.736 5.604 1.00 1.00 N ATOM 517 CA ARG A 40 7.346 -6.010 6.645 1.00 1.00 C ATOM 518 C ARG A 40 8.245 -4.791 6.864 1.00 1.00 C ATOM 519 O ARG A 40 8.572 -4.078 5.916 1.00 1.00 O ATOM 520 CB ARG A 40 8.213 -7.217 6.284 1.00 1.00 C ATOM 521 CG ARG A 40 8.822 -7.057 4.890 1.00 1.00 C ATOM 522 CD ARG A 40 10.059 -7.942 4.727 1.00 1.00 C ATOM 523 NE ARG A 40 10.662 -7.730 3.392 1.00 1.00 N ATOM 524 CZ ARG A 40 11.392 -6.646 3.056 1.00 1.00 C ATOM 525 NH1 ARG A 40 11.671 -5.695 3.973 1.00 1.00 N ATOM 526 NH2 ARG A 40 11.832 -6.530 1.817 1.00 1.00 N ATOM 0 H ARG A 40 6.744 -5.756 4.655 1.00 1.00 H new ATOM 0 HA ARG A 40 6.799 -6.232 7.562 1.00 1.00 H new ATOM 0 HB2 ARG A 40 9.008 -7.332 7.021 1.00 1.00 H new ATOM 0 HB3 ARG A 40 7.611 -8.125 6.320 1.00 1.00 H new ATOM 0 HG2 ARG A 40 8.082 -7.318 4.134 1.00 1.00 H new ATOM 0 HG3 ARG A 40 9.092 -6.014 4.725 1.00 1.00 H new ATOM 0 HD2 ARG A 40 10.787 -7.710 5.505 1.00 1.00 H new ATOM 0 HD3 ARG A 40 9.785 -8.990 4.849 1.00 1.00 H new ATOM 0 HE ARG A 40 10.517 -8.448 2.682 1.00 1.00 H new ATOM 0 HH11 ARG A 40 11.329 -5.793 4.929 1.00 1.00 H new ATOM 0 HH12 ARG A 40 12.224 -4.879 3.710 1.00 1.00 H new ATOM 0 HH21 ARG A 40 11.619 -7.253 1.130 1.00 1.00 H new ATOM 0 HH22 ARG A 40 12.385 -5.717 1.546 1.00 1.00 H new ATOM 539 N ALA A 41 8.619 -4.590 8.119 1.00 1.00 N ATOM 540 CA ALA A 41 9.412 -3.430 8.486 1.00 1.00 C ATOM 541 C ALA A 41 10.753 -3.479 7.751 1.00 1.00 C ATOM 542 O ALA A 41 11.598 -4.322 8.048 1.00 1.00 O ATOM 543 CB ALA A 41 9.583 -3.387 10.006 1.00 1.00 C ATOM 0 H ALA A 41 8.387 -5.211 8.894 1.00 1.00 H new ATOM 0 HA ALA A 41 8.906 -2.512 8.188 1.00 1.00 H new ATOM 0 HB1 ALA A 41 10.178 -2.516 10.281 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.604 -3.322 10.481 1.00 1.00 H new ATOM 0 HB3 ALA A 41 10.089 -4.293 10.341 1.00 1.00 H new ATOM 549 N GLY A 42 10.907 -2.566 6.803 1.00 1.00 N ATOM 550 CA GLY A 42 12.121 -2.508 6.008 1.00 1.00 C ATOM 551 C GLY A 42 11.805 -2.190 4.545 1.00 1.00 C ATOM 552 O GLY A 42 12.573 -1.500 3.877 1.00 1.00 O ATOM 0 H GLY A 42 10.210 -1.860 6.568 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.789 -1.748 6.413 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.647 -3.461 6.071 1.00 1.00 H new ATOM 556 N LYS A 43 10.675 -2.709 4.091 1.00 1.00 N ATOM 557 CA LYS A 43 10.291 -2.565 2.697 1.00 1.00 C ATOM 558 C LYS A 43 10.075 -1.083 2.384 1.00 1.00 C ATOM 559 O LYS A 43 9.261 -0.421 3.026 1.00 1.00 O ATOM 560 CB LYS A 43 9.079 -3.444 2.381 1.00 1.00 C ATOM 561 CG LYS A 43 8.835 -3.518 0.873 1.00 1.00 C ATOM 562 CD LYS A 43 7.791 -2.488 0.434 1.00 1.00 C ATOM 563 CE LYS A 43 6.373 -3.013 0.662 1.00 1.00 C ATOM 564 NZ LYS A 43 5.387 -2.168 -0.047 1.00 1.00 N ATOM 0 H LYS A 43 10.012 -3.231 4.664 1.00 1.00 H new ATOM 0 HA LYS A 43 11.089 -2.917 2.043 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.239 -4.447 2.777 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.195 -3.043 2.877 1.00 1.00 H new ATOM 0 HG2 LYS A 43 9.770 -3.343 0.341 1.00 1.00 H new ATOM 0 HG3 LYS A 43 8.498 -4.519 0.604 1.00 1.00 H new ATOM 0 HD2 LYS A 43 7.933 -1.561 0.990 1.00 1.00 H new ATOM 0 HD3 LYS A 43 7.930 -2.251 -0.621 1.00 1.00 H new ATOM 0 HE2 LYS A 43 6.299 -4.042 0.310 1.00 1.00 H new ATOM 0 HE3 LYS A 43 6.150 -3.024 1.729 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 4.662 -2.772 -0.484 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 4.936 -1.520 0.629 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 5.869 -1.617 -0.786 1.00 1.00 H new ATOM 577 N ILE A 44 10.819 -0.605 1.397 1.00 1.00 N ATOM 578 CA ILE A 44 10.723 0.788 0.995 1.00 1.00 C ATOM 579 C ILE A 44 9.292 1.087 0.545 1.00 1.00 C ATOM 580 O ILE A 44 8.820 0.532 -0.446 1.00 1.00 O ATOM 581 CB ILE A 44 11.781 1.115 -0.062 1.00 1.00 C ATOM 582 CG1 ILE A 44 13.118 1.469 0.593 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.294 2.217 -1.004 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.842 0.211 1.076 1.00 1.00 C ATOM 0 H ILE A 44 11.491 -1.158 0.864 1.00 1.00 H new ATOM 0 HA ILE A 44 10.936 1.444 1.839 1.00 1.00 H new ATOM 0 HB ILE A 44 11.945 0.224 -0.668 1.00 1.00 H new ATOM 0 HG12 ILE A 44 13.746 2.003 -0.120 1.00 1.00 H new ATOM 0 HG13 ILE A 44 12.948 2.141 1.434 1.00 1.00 H new ATOM 0 HG21 ILE A 44 12.065 2.429 -1.745 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.386 1.889 -1.509 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.084 3.120 -0.430 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.789 0.491 1.537 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.222 -0.308 1.807 1.00 1.00 H new ATOM 0 HD13 ILE A 44 14.032 -0.448 0.228 1.00 1.00 H new ATOM 596 N CYS A 45 8.641 1.964 1.295 1.00 1.00 N ATOM 597 CA CYS A 45 7.241 2.265 1.051 1.00 1.00 C ATOM 598 C CYS A 45 7.156 3.615 0.337 1.00 1.00 C ATOM 599 O CYS A 45 6.128 3.946 -0.253 1.00 1.00 O ATOM 600 CB CYS A 45 6.426 2.252 2.345 1.00 1.00 C ATOM 601 SG CYS A 45 7.105 3.290 3.690 1.00 1.00 S ATOM 0 H CYS A 45 9.058 2.476 2.072 1.00 1.00 H new ATOM 0 HA CYS A 45 6.806 1.492 0.417 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.413 2.587 2.123 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.351 1.224 2.701 1.00 1.00 H new ATOM 606 N ARG A 46 8.250 4.359 0.414 1.00 1.00 N ATOM 607 CA ARG A 46 8.364 5.601 -0.331 1.00 1.00 C ATOM 608 C ARG A 46 9.745 5.707 -0.981 1.00 1.00 C ATOM 609 O ARG A 46 10.761 5.468 -0.329 1.00 1.00 O ATOM 610 CB ARG A 46 8.143 6.810 0.580 1.00 1.00 C ATOM 611 CG ARG A 46 7.537 7.980 -0.201 1.00 1.00 C ATOM 612 CD ARG A 46 7.839 9.312 0.488 1.00 1.00 C ATOM 613 NE ARG A 46 7.520 9.221 1.931 1.00 1.00 N ATOM 614 CZ ARG A 46 6.268 9.135 2.426 1.00 1.00 C ATOM 615 NH1 ARG A 46 5.205 9.471 1.664 1.00 1.00 N ATOM 616 NH2 ARG A 46 6.097 8.718 3.666 1.00 1.00 N ATOM 0 H ARG A 46 9.065 4.125 0.981 1.00 1.00 H new ATOM 0 HA ARG A 46 7.595 5.596 -1.104 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.482 6.535 1.402 1.00 1.00 H new ATOM 0 HB3 ARG A 46 9.091 7.115 1.022 1.00 1.00 H new ATOM 0 HG2 ARG A 46 7.937 7.992 -1.215 1.00 1.00 H new ATOM 0 HG3 ARG A 46 6.459 7.846 -0.286 1.00 1.00 H new ATOM 0 HD2 ARG A 46 8.890 9.569 0.355 1.00 1.00 H new ATOM 0 HD3 ARG A 46 7.255 10.109 0.028 1.00 1.00 H new ATOM 0 HE ARG A 46 8.296 9.223 2.593 1.00 1.00 H new ATOM 0 HH11 ARG A 46 5.345 9.793 0.706 1.00 1.00 H new ATOM 0 HH12 ARG A 46 4.262 9.403 2.046 1.00 1.00 H new ATOM 0 HH21 ARG A 46 6.905 8.466 4.235 1.00 1.00 H new ATOM 0 HH22 ARG A 46 5.157 8.647 4.055 1.00 1.00 H new ATOM 629 N ILE A 47 9.739 6.064 -2.256 1.00 1.00 N ATOM 630 CA ILE A 47 10.976 6.375 -2.952 1.00 1.00 C ATOM 631 C ILE A 47 11.393 7.810 -2.623 1.00 1.00 C ATOM 632 O ILE A 47 10.572 8.725 -2.663 1.00 1.00 O ATOM 633 CB ILE A 47 10.830 6.106 -4.451 1.00 1.00 C ATOM 634 CG1 ILE A 47 10.613 4.616 -4.721 1.00 1.00 C ATOM 635 CG2 ILE A 47 12.025 6.663 -5.227 1.00 1.00 C ATOM 636 CD1 ILE A 47 9.154 4.329 -5.080 1.00 1.00 C ATOM 0 H ILE A 47 8.897 6.145 -2.826 1.00 1.00 H new ATOM 0 HA ILE A 47 11.780 5.722 -2.611 1.00 1.00 H new ATOM 0 HB ILE A 47 9.943 6.630 -4.808 1.00 1.00 H new ATOM 0 HG12 ILE A 47 11.262 4.292 -5.535 1.00 1.00 H new ATOM 0 HG13 ILE A 47 10.895 4.039 -3.840 1.00 1.00 H new ATOM 0 HG21 ILE A 47 11.896 6.458 -6.290 1.00 1.00 H new ATOM 0 HG22 ILE A 47 12.091 7.740 -5.070 1.00 1.00 H new ATOM 0 HG23 ILE A 47 12.941 6.188 -4.875 1.00 1.00 H new ATOM 0 HD11 ILE A 47 9.028 3.263 -5.267 1.00 1.00 H new ATOM 0 HD12 ILE A 47 8.510 4.631 -4.254 1.00 1.00 H new ATOM 0 HD13 ILE A 47 8.883 4.889 -5.975 1.00 1.00 H new ATOM 648 N PRO A 48 12.704 7.967 -2.297 1.00 1.00 N ATOM 649 CA PRO A 48 13.270 9.287 -2.084 1.00 1.00 C ATOM 650 C PRO A 48 13.480 10.014 -3.415 1.00 1.00 C ATOM 651 O PRO A 48 13.817 9.392 -4.420 1.00 1.00 O ATOM 652 CB PRO A 48 14.567 9.044 -1.331 1.00 1.00 C ATOM 653 CG PRO A 48 14.912 7.581 -1.555 1.00 1.00 C ATOM 654 CD PRO A 48 13.679 6.893 -2.121 1.00 1.00 C ATOM 0 HA PRO A 48 12.610 9.940 -1.513 1.00 1.00 H new ATOM 0 HB2 PRO A 48 15.361 9.693 -1.701 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.448 9.259 -0.269 1.00 1.00 H new ATOM 0 HG2 PRO A 48 15.751 7.488 -2.244 1.00 1.00 H new ATOM 0 HG3 PRO A 48 15.215 7.112 -0.619 1.00 1.00 H new ATOM 0 HD2 PRO A 48 13.900 6.400 -3.067 1.00 1.00 H new ATOM 0 HD3 PRO A 48 13.306 6.127 -1.442 1.00 1.00 H new ATOM 662 N ARG A 49 13.271 11.322 -3.377 1.00 1.00 N ATOM 663 CA ARG A 49 13.089 12.086 -4.599 1.00 1.00 C ATOM 664 C ARG A 49 14.129 13.205 -4.685 1.00 1.00 C ATOM 665 O ARG A 49 13.872 14.252 -5.279 1.00 1.00 O ATOM 666 CB ARG A 49 11.688 12.696 -4.665 1.00 1.00 C ATOM 667 CG ARG A 49 11.417 13.581 -3.446 1.00 1.00 C ATOM 668 CD ARG A 49 10.169 14.440 -3.659 1.00 1.00 C ATOM 669 NE ARG A 49 9.946 15.309 -2.482 1.00 1.00 N ATOM 670 CZ ARG A 49 10.600 16.469 -2.263 1.00 1.00 C ATOM 671 NH1 ARG A 49 11.559 16.886 -3.114 1.00 1.00 N ATOM 672 NH2 ARG A 49 10.286 17.190 -1.202 1.00 1.00 N ATOM 0 H ARG A 49 13.224 11.872 -2.519 1.00 1.00 H new ATOM 0 HA ARG A 49 13.215 11.402 -5.439 1.00 1.00 H new ATOM 0 HB2 ARG A 49 11.587 13.285 -5.576 1.00 1.00 H new ATOM 0 HB3 ARG A 49 10.944 11.901 -4.715 1.00 1.00 H new ATOM 0 HG2 ARG A 49 11.287 12.958 -2.561 1.00 1.00 H new ATOM 0 HG3 ARG A 49 12.278 14.223 -3.260 1.00 1.00 H new ATOM 0 HD2 ARG A 49 10.286 15.050 -4.555 1.00 1.00 H new ATOM 0 HD3 ARG A 49 9.301 13.801 -3.819 1.00 1.00 H new ATOM 0 HE ARG A 49 9.255 15.013 -1.793 1.00 1.00 H new ATOM 0 HH11 ARG A 49 11.795 16.323 -3.931 1.00 1.00 H new ATOM 0 HH12 ARG A 49 12.048 17.764 -2.941 1.00 1.00 H new ATOM 0 HH21 ARG A 49 9.559 16.868 -0.563 1.00 1.00 H new ATOM 0 HH22 ARG A 49 10.770 18.069 -1.021 1.00 1.00 H new ATOM 685 N GLY A 50 15.281 12.947 -4.084 1.00 1.00 N ATOM 686 CA GLY A 50 16.370 13.908 -4.107 1.00 1.00 C ATOM 687 C GLY A 50 17.360 13.643 -2.972 1.00 1.00 C ATOM 688 O GLY A 50 18.194 12.744 -3.069 1.00 1.00 O ATOM 0 H GLY A 50 15.484 12.085 -3.578 1.00 1.00 H new ATOM 0 HA2 GLY A 50 16.887 13.854 -5.065 1.00 1.00 H new ATOM 0 HA3 GLY A 50 15.970 14.918 -4.017 1.00 1.00 H new ATOM 692 N ASP A 51 17.236 14.441 -1.922 1.00 1.00 N ATOM 693 CA ASP A 51 18.239 14.458 -0.871 1.00 1.00 C ATOM 694 C ASP A 51 17.724 13.670 0.335 1.00 1.00 C ATOM 695 O ASP A 51 18.365 13.643 1.384 1.00 1.00 O ATOM 696 CB ASP A 51 18.532 15.888 -0.412 1.00 1.00 C ATOM 697 CG ASP A 51 17.297 16.721 -0.065 1.00 1.00 C ATOM 698 OD1 ASP A 51 16.663 17.205 -1.078 1.00 1.00 O ATOM 699 OD2 ASP A 51 16.958 16.899 1.115 1.00 1.00 O ATOM 0 H ASP A 51 16.455 15.081 -1.776 1.00 1.00 H new ATOM 0 HA ASP A 51 19.151 14.013 -1.269 1.00 1.00 H new ATOM 0 HB2 ASP A 51 19.182 15.847 0.462 1.00 1.00 H new ATOM 0 HB3 ASP A 51 19.088 16.399 -1.198 1.00 1.00 H new ATOM 704 N MET A 52 16.569 13.049 0.146 1.00 1.00 N ATOM 705 CA MET A 52 15.895 12.372 1.240 1.00 1.00 C ATOM 706 C MET A 52 16.388 10.930 1.380 1.00 1.00 C ATOM 707 O MET A 52 16.856 10.334 0.412 1.00 1.00 O ATOM 708 CB MET A 52 14.386 12.373 0.990 1.00 1.00 C ATOM 709 CG MET A 52 13.807 13.781 1.135 1.00 1.00 C ATOM 710 SD MET A 52 13.812 14.609 -0.447 1.00 1.00 S ATOM 711 CE MET A 52 13.397 16.267 0.069 1.00 1.00 C ATOM 0 H MET A 52 16.083 13.001 -0.749 1.00 1.00 H new ATOM 0 HA MET A 52 16.119 12.905 2.164 1.00 1.00 H new ATOM 0 HB2 MET A 52 14.179 11.992 -0.010 1.00 1.00 H new ATOM 0 HB3 MET A 52 13.897 11.700 1.695 1.00 1.00 H new ATOM 0 HG2 MET A 52 12.790 13.727 1.523 1.00 1.00 H new ATOM 0 HG3 MET A 52 14.393 14.352 1.855 1.00 1.00 H new ATOM 0 HE1 MET A 52 13.358 16.920 -0.803 1.00 1.00 H new ATOM 0 HE2 MET A 52 12.425 16.262 0.563 1.00 1.00 H new ATOM 0 HE3 MET A 52 14.154 16.633 0.762 1.00 1.00 H new ATOM 721 N PRO A 53 16.263 10.398 2.626 1.00 1.00 N ATOM 722 CA PRO A 53 16.383 8.967 2.843 1.00 1.00 C ATOM 723 C PRO A 53 15.128 8.234 2.368 1.00 1.00 C ATOM 724 O PRO A 53 14.055 8.829 2.273 1.00 1.00 O ATOM 725 CB PRO A 53 16.629 8.816 4.336 1.00 1.00 C ATOM 726 CG PRO A 53 16.178 10.123 4.968 1.00 1.00 C ATOM 727 CD PRO A 53 16.007 11.144 3.855 1.00 1.00 C ATOM 0 HA PRO A 53 17.196 8.521 2.271 1.00 1.00 H new ATOM 0 HB2 PRO A 53 16.069 7.973 4.741 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.683 8.626 4.541 1.00 1.00 H new ATOM 0 HG2 PRO A 53 15.240 9.983 5.506 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.913 10.470 5.694 1.00 1.00 H new ATOM 0 HD2 PRO A 53 15.003 11.569 3.858 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.705 11.973 3.968 1.00 1.00 H new ATOM 735 N ASP A 54 15.304 6.952 2.080 1.00 1.00 N ATOM 736 CA ASP A 54 14.174 6.094 1.764 1.00 1.00 C ATOM 737 C ASP A 54 13.361 5.841 3.035 1.00 1.00 C ATOM 738 O ASP A 54 13.914 5.455 4.064 1.00 1.00 O ATOM 739 CB ASP A 54 14.642 4.741 1.226 1.00 1.00 C ATOM 740 CG ASP A 54 15.612 3.984 2.135 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.678 4.634 2.457 1.00 1.00 O ATOM 742 OD2 ASP A 54 15.360 2.832 2.518 1.00 1.00 O ATOM 0 H ASP A 54 16.212 6.487 2.059 1.00 1.00 H new ATOM 0 HA ASP A 54 13.573 6.595 1.005 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.767 4.114 1.051 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.121 4.897 0.259 1.00 1.00 H new ATOM 747 N ASP A 55 12.060 6.069 2.923 1.00 1.00 N ATOM 748 CA ASP A 55 11.145 5.724 3.997 1.00 1.00 C ATOM 749 C ASP A 55 10.800 4.236 3.910 1.00 1.00 C ATOM 750 O ASP A 55 10.483 3.730 2.836 1.00 1.00 O ATOM 751 CB ASP A 55 9.841 6.518 3.886 1.00 1.00 C ATOM 752 CG ASP A 55 8.921 6.424 5.104 1.00 1.00 C ATOM 753 OD1 ASP A 55 9.200 5.685 6.061 1.00 1.00 O ATOM 754 OD2 ASP A 55 7.863 7.160 5.047 1.00 1.00 O ATOM 0 H ASP A 55 11.619 6.488 2.105 1.00 1.00 H new ATOM 0 HA ASP A 55 11.632 5.960 4.943 1.00 1.00 H new ATOM 0 HB2 ASP A 55 10.085 7.566 3.714 1.00 1.00 H new ATOM 0 HB3 ASP A 55 9.295 6.170 3.009 1.00 1.00 H new ATOM 759 N ARG A 56 10.875 3.576 5.057 1.00 1.00 N ATOM 760 CA ARG A 56 10.701 2.134 5.104 1.00 1.00 C ATOM 761 C ARG A 56 9.422 1.778 5.862 1.00 1.00 C ATOM 762 O ARG A 56 8.981 2.529 6.731 1.00 1.00 O ATOM 763 CB ARG A 56 11.894 1.457 5.784 1.00 1.00 C ATOM 764 CG ARG A 56 13.177 1.670 4.978 1.00 1.00 C ATOM 765 CD ARG A 56 14.405 1.232 5.779 1.00 1.00 C ATOM 766 NE ARG A 56 15.640 1.557 5.029 1.00 1.00 N ATOM 767 CZ ARG A 56 16.883 1.484 5.550 1.00 1.00 C ATOM 768 NH1 ARG A 56 17.078 0.986 6.790 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.905 1.905 4.829 1.00 1.00 N ATOM 0 H ARG A 56 11.054 4.014 5.961 1.00 1.00 H new ATOM 0 HA ARG A 56 10.630 1.775 4.077 1.00 1.00 H new ATOM 0 HB2 ARG A 56 12.021 1.859 6.789 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.700 0.390 5.890 1.00 1.00 H new ATOM 0 HG2 ARG A 56 13.124 1.105 4.047 1.00 1.00 H new ATOM 0 HG3 ARG A 56 13.271 2.722 4.707 1.00 1.00 H new ATOM 0 HD2 ARG A 56 14.415 1.732 6.747 1.00 1.00 H new ATOM 0 HD3 ARG A 56 14.359 0.161 5.974 1.00 1.00 H new ATOM 0 HE ARG A 56 15.545 1.855 4.058 1.00 1.00 H new ATOM 0 HH11 ARG A 56 16.283 0.662 7.340 1.00 1.00 H new ATOM 0 HH12 ARG A 56 18.021 0.934 7.176 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.749 2.279 3.893 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.851 1.857 5.208 1.00 1.00 H new ATOM 782 N CYS A 57 8.860 0.632 5.506 1.00 1.00 N ATOM 783 CA CYS A 57 7.671 0.140 6.180 1.00 1.00 C ATOM 784 C CYS A 57 7.935 0.147 7.687 1.00 1.00 C ATOM 785 O CYS A 57 9.039 -0.171 8.129 1.00 1.00 O ATOM 786 CB CYS A 57 7.270 -1.249 5.678 1.00 1.00 C ATOM 787 SG CYS A 57 6.090 -1.248 4.280 1.00 1.00 S ATOM 0 H CYS A 57 9.207 0.030 4.759 1.00 1.00 H new ATOM 0 HA CYS A 57 6.827 0.793 5.957 1.00 1.00 H new ATOM 0 HB2 CYS A 57 8.170 -1.784 5.375 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.831 -1.806 6.505 1.00 1.00 H new ATOM 792 N THR A 58 6.905 0.514 8.435 1.00 1.00 N ATOM 793 CA THR A 58 6.958 0.414 9.884 1.00 1.00 C ATOM 794 C THR A 58 6.659 -1.018 10.331 1.00 1.00 C ATOM 795 O THR A 58 7.216 -1.493 11.319 1.00 1.00 O ATOM 796 CB THR A 58 5.992 1.447 10.466 1.00 1.00 C ATOM 797 OG1 THR A 58 5.075 1.699 9.404 1.00 1.00 O ATOM 798 CG2 THR A 58 6.659 2.802 10.711 1.00 1.00 C ATOM 0 H THR A 58 6.028 0.881 8.065 1.00 1.00 H new ATOM 0 HA THR A 58 7.957 0.636 10.259 1.00 1.00 H new ATOM 0 HB THR A 58 5.580 1.072 11.403 1.00 1.00 H new ATOM 0 HG1 THR A 58 4.218 1.996 9.775 1.00 1.00 H new ATOM 0 HG21 THR A 58 5.929 3.498 11.124 1.00 1.00 H new ATOM 0 HG22 THR A 58 7.483 2.680 11.414 1.00 1.00 H new ATOM 0 HG23 THR A 58 7.042 3.195 9.769 1.00 1.00 H new ATOM 806 N GLY A 59 5.780 -1.667 9.582 1.00 1.00 N ATOM 807 CA GLY A 59 5.268 -2.966 9.984 1.00 1.00 C ATOM 808 C GLY A 59 4.123 -2.818 10.988 1.00 1.00 C ATOM 809 O GLY A 59 3.669 -3.804 11.566 1.00 1.00 O ATOM 0 H GLY A 59 5.409 -1.317 8.698 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.919 -3.510 9.107 1.00 1.00 H new ATOM 0 HA3 GLY A 59 6.071 -3.556 10.427 1.00 1.00 H new ATOM 813 N GLN A 60 3.690 -1.578 11.165 1.00 1.00 N ATOM 814 CA GLN A 60 2.602 -1.290 12.085 1.00 1.00 C ATOM 815 C GLN A 60 1.608 -0.322 11.442 1.00 1.00 C ATOM 816 O GLN A 60 0.823 0.321 12.139 1.00 1.00 O ATOM 817 CB GLN A 60 3.135 -0.733 13.406 1.00 1.00 C ATOM 818 CG GLN A 60 3.710 -1.850 14.280 1.00 1.00 C ATOM 819 CD GLN A 60 4.188 -1.302 15.626 1.00 1.00 C ATOM 820 OE1 GLN A 60 5.361 -1.040 15.840 1.00 1.00 O ATOM 821 NE2 GLN A 60 3.216 -1.144 16.520 1.00 1.00 N ATOM 0 H GLN A 60 4.072 -0.762 10.687 1.00 1.00 H new ATOM 0 HA GLN A 60 2.081 -2.222 12.306 1.00 1.00 H new ATOM 0 HB2 GLN A 60 3.906 0.011 13.206 1.00 1.00 H new ATOM 0 HB3 GLN A 60 2.333 -0.225 13.941 1.00 1.00 H new ATOM 0 HG2 GLN A 60 2.951 -2.615 14.444 1.00 1.00 H new ATOM 0 HG3 GLN A 60 4.541 -2.330 13.763 1.00 1.00 H new ATOM 0 HE21 GLN A 60 2.255 -1.383 16.276 1.00 1.00 H new ATOM 0 HE22 GLN A 60 3.432 -0.784 17.450 1.00 1.00 H new ATOM 830 N SER A 61 1.673 -0.247 10.122 1.00 1.00 N ATOM 831 CA SER A 61 0.863 0.710 9.385 1.00 1.00 C ATOM 832 C SER A 61 0.797 0.314 7.910 1.00 1.00 C ATOM 833 O SER A 61 1.808 -0.062 7.318 1.00 1.00 O ATOM 834 CB SER A 61 1.418 2.128 9.530 1.00 1.00 C ATOM 835 OG SER A 61 2.700 2.264 8.922 1.00 1.00 O ATOM 0 H SER A 61 2.274 -0.833 9.542 1.00 1.00 H new ATOM 0 HA SER A 61 -0.144 0.699 9.802 1.00 1.00 H new ATOM 0 HB2 SER A 61 0.725 2.837 9.077 1.00 1.00 H new ATOM 0 HB3 SER A 61 1.489 2.383 10.587 1.00 1.00 H new ATOM 0 HG SER A 61 2.608 2.729 8.064 1.00 1.00 H new ATOM 841 N ALA A 62 -0.403 0.412 7.356 1.00 1.00 N ATOM 842 CA ALA A 62 -0.611 0.082 5.957 1.00 1.00 C ATOM 843 C ALA A 62 -0.075 1.218 5.083 1.00 1.00 C ATOM 844 O ALA A 62 0.242 1.011 3.913 1.00 1.00 O ATOM 845 CB ALA A 62 -2.096 -0.191 5.711 1.00 1.00 C ATOM 0 H ALA A 62 -1.241 0.715 7.852 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.065 -0.823 5.692 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.251 -0.439 4.661 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.420 -1.026 6.332 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -2.676 0.697 5.964 1.00 1.00 H new ATOM 851 N ASP A 63 0.010 2.395 5.686 1.00 1.00 N ATOM 852 CA ASP A 63 0.433 3.580 4.960 1.00 1.00 C ATOM 853 C ASP A 63 1.878 3.915 5.335 1.00 1.00 C ATOM 854 O ASP A 63 2.332 3.579 6.427 1.00 1.00 O ATOM 855 CB ASP A 63 -0.440 4.785 5.316 1.00 1.00 C ATOM 856 CG ASP A 63 -0.030 6.100 4.651 1.00 1.00 C ATOM 857 OD1 ASP A 63 -0.007 6.076 3.361 1.00 1.00 O ATOM 858 OD2 ASP A 63 0.255 7.098 5.331 1.00 1.00 O ATOM 0 H ASP A 63 -0.207 2.553 6.670 1.00 1.00 H new ATOM 0 HA ASP A 63 0.343 3.372 3.894 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -1.471 4.562 5.040 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.422 4.921 6.397 1.00 1.00 H new ATOM 863 N CYS A 64 2.558 4.575 4.409 1.00 1.00 N ATOM 864 CA CYS A 64 3.914 5.032 4.660 1.00 1.00 C ATOM 865 C CYS A 64 3.843 6.299 5.513 1.00 1.00 C ATOM 866 O CYS A 64 3.118 7.236 5.182 1.00 1.00 O ATOM 867 CB CYS A 64 4.683 5.263 3.357 1.00 1.00 C ATOM 868 SG CYS A 64 6.500 5.110 3.503 1.00 1.00 S ATOM 0 H CYS A 64 2.195 4.804 3.484 1.00 1.00 H new ATOM 0 HA CYS A 64 4.466 4.263 5.199 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.331 4.549 2.612 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.445 6.259 2.982 1.00 1.00 H new ATOM 873 N PRO A 65 4.626 6.288 6.626 1.00 1.00 N ATOM 874 CA PRO A 65 4.654 7.422 7.533 1.00 1.00 C ATOM 875 C PRO A 65 5.455 8.581 6.939 1.00 1.00 C ATOM 876 O PRO A 65 4.882 9.507 6.367 1.00 1.00 O ATOM 877 CB PRO A 65 5.256 6.881 8.820 1.00 1.00 C ATOM 878 CG PRO A 65 5.969 5.594 8.438 1.00 1.00 C ATOM 879 CD PRO A 65 5.503 5.199 7.047 1.00 1.00 C ATOM 0 HA PRO A 65 3.663 7.838 7.716 1.00 1.00 H new ATOM 0 HB2 PRO A 65 5.951 7.598 9.257 1.00 1.00 H new ATOM 0 HB3 PRO A 65 4.482 6.693 9.564 1.00 1.00 H new ATOM 0 HG2 PRO A 65 7.049 5.737 8.452 1.00 1.00 H new ATOM 0 HG3 PRO A 65 5.743 4.805 9.155 1.00 1.00 H new ATOM 0 HD2 PRO A 65 6.346 5.083 6.365 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.972 4.247 7.063 1.00 1.00 H new ATOM 887 N ARG A 66 6.768 8.492 7.094 1.00 1.00 N ATOM 888 CA ARG A 66 7.650 9.552 6.636 1.00 1.00 C ATOM 889 C ARG A 66 9.110 9.109 6.737 1.00 1.00 C ATOM 890 O ARG A 66 9.854 9.186 5.760 1.00 1.00 O ATOM 891 CB ARG A 66 7.453 10.827 7.461 1.00 1.00 C ATOM 892 CG ARG A 66 8.334 11.962 6.934 1.00 1.00 C ATOM 893 CD ARG A 66 9.520 12.213 7.867 1.00 1.00 C ATOM 894 NE ARG A 66 10.418 13.231 7.281 1.00 1.00 N ATOM 895 CZ ARG A 66 11.625 13.559 7.790 1.00 1.00 C ATOM 896 NH1 ARG A 66 12.066 12.987 8.930 1.00 1.00 N ATOM 897 NH2 ARG A 66 12.367 14.448 7.157 1.00 1.00 N ATOM 0 H ARG A 66 7.242 7.702 7.531 1.00 1.00 H new ATOM 0 HA ARG A 66 7.402 9.763 5.596 1.00 1.00 H new ATOM 0 HB2 ARG A 66 6.406 11.128 7.427 1.00 1.00 H new ATOM 0 HB3 ARG A 66 7.694 10.630 8.506 1.00 1.00 H new ATOM 0 HG2 ARG A 66 8.697 11.712 5.937 1.00 1.00 H new ATOM 0 HG3 ARG A 66 7.742 12.872 6.839 1.00 1.00 H new ATOM 0 HD2 ARG A 66 9.163 12.549 8.841 1.00 1.00 H new ATOM 0 HD3 ARG A 66 10.067 11.285 8.031 1.00 1.00 H new ATOM 0 HE ARG A 66 10.106 13.716 6.440 1.00 1.00 H new ATOM 0 HH11 ARG A 66 11.486 12.301 9.414 1.00 1.00 H new ATOM 0 HH12 ARG A 66 12.979 13.240 9.308 1.00 1.00 H new ATOM 0 HH21 ARG A 66 12.026 14.877 6.296 1.00 1.00 H new ATOM 0 HH22 ARG A 66 13.281 14.707 7.528 1.00 1.00 H new ATOM 910 N TYR A 67 9.477 8.654 7.926 1.00 1.00 N ATOM 911 CA TYR A 67 10.701 7.890 8.090 1.00 1.00 C ATOM 912 C TYR A 67 10.729 7.183 9.446 1.00 1.00 C ATOM 913 O TYR A 67 10.163 7.678 10.420 1.00 1.00 O ATOM 914 CB TYR A 67 11.844 8.906 8.034 1.00 1.00 C ATOM 915 CG TYR A 67 13.233 8.292 8.227 1.00 1.00 C ATOM 916 CD1 TYR A 67 13.813 7.566 7.208 1.00 1.00 C ATOM 917 CD2 TYR A 67 13.903 8.465 9.421 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.120 6.989 7.390 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.210 7.888 9.603 1.00 1.00 C ATOM 920 CZ TYR A 67 15.753 7.178 8.578 1.00 1.00 C ATOM 921 OH TYR A 67 16.988 6.633 8.751 1.00 1.00 O ATOM 0 H TYR A 67 8.947 8.800 8.785 1.00 1.00 H new ATOM 0 HA TYR A 67 10.783 7.126 7.317 1.00 1.00 H new ATOM 0 HB2 TYR A 67 11.815 9.418 7.072 1.00 1.00 H new ATOM 0 HB3 TYR A 67 11.682 9.662 8.802 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.288 7.430 6.274 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.447 9.033 10.219 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.587 6.419 6.600 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.746 8.016 10.532 1.00 1.00 H new ATOM 0 HH TYR A 67 17.319 6.851 9.647 1.00 1.00 H new ATOM 931 N HIS A 68 11.393 6.037 9.468 1.00 1.00 N ATOM 932 CA HIS A 68 11.494 5.252 10.686 1.00 1.00 C ATOM 933 C HIS A 68 10.091 4.913 11.196 1.00 1.00 C ATOM 934 O HIS A 68 9.213 4.690 10.334 1.00 1.00 O ATOM 935 CB HIS A 68 12.344 5.977 11.730 1.00 1.00 C ATOM 936 CG HIS A 68 12.812 5.094 12.863 1.00 1.00 C ATOM 937 ND1 HIS A 68 13.827 4.164 12.718 1.00 1.00 N ATOM 938 CD2 HIS A 68 12.395 5.009 14.158 1.00 1.00 C ATOM 939 CE1 HIS A 68 14.004 3.553 13.880 1.00 1.00 C ATOM 940 NE2 HIS A 68 13.114 4.077 14.771 1.00 1.00 N ATOM 941 OXT HIS A 68 9.929 4.884 12.434 1.00 1.00 O ATOM 0 H HIS A 68 11.867 5.633 8.660 1.00 1.00 H new ATOM 0 HA HIS A 68 12.004 4.312 10.476 1.00 1.00 H new ATOM 0 HB2 HIS A 68 13.214 6.410 11.237 1.00 1.00 H new ATOM 0 HB3 HIS A 68 11.767 6.804 12.143 1.00 1.00 H new ATOM 0 HD2 HIS A 68 11.612 5.600 14.609 1.00 1.00 H new ATOM 0 HE1 HIS A 68 14.726 2.777 14.086 1.00 1.00 H new ATOM 0 HE2 HIS A 68 13.017 3.798 15.747 1.00 1.00 H new