USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 422 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 -85:sc= -1.06 USER MOD Set 1.2: A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -154:sc= 0.995 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -4.05! C(o=-4.1!,f=-8.8!) USER MOD Single : A 18 THR OG1 : rot -53:sc= 1.33 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -19.1! C(o=-19!,f=-37!) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -150:sc= -3.49! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl -123:sc=-0.00605 (180deg=-0.0433) USER MOD Single : A 60 GLN : amide:sc= -0.298 K(o=-0.3,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -14.009 -6.693 6.469 1.00 0.00 N ATOM 33 CA GLU A 3 -15.162 -6.215 5.653 1.00 0.00 C ATOM 34 C GLU A 3 -15.135 -4.689 5.571 1.00 0.00 C ATOM 35 O GLU A 3 -16.154 -4.049 5.402 1.00 0.00 O ATOM 36 CB GLU A 3 -16.470 -6.668 6.304 1.00 0.00 C ATOM 37 CG GLU A 3 -17.170 -7.676 5.391 1.00 0.00 C ATOM 38 CD GLU A 3 -18.568 -7.976 5.935 1.00 0.00 C ATOM 39 OE1 GLU A 3 -19.443 -7.145 5.753 1.00 0.00 O ATOM 40 OE2 GLU A 3 -18.740 -9.028 6.526 1.00 0.00 O ATOM 0 HA GLU A 3 -15.092 -6.632 4.648 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.268 -7.120 7.275 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.118 -5.809 6.480 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.240 -7.278 4.379 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.587 -8.595 5.332 1.00 0.00 H new ATOM 47 N CYS A 4 -13.977 -4.100 5.684 1.00 0.00 N ATOM 48 CA CYS A 4 -13.888 -2.617 5.607 1.00 0.00 C ATOM 49 C CYS A 4 -12.868 -2.226 4.535 1.00 0.00 C ATOM 50 O CYS A 4 -11.982 -2.986 4.201 1.00 0.00 O ATOM 51 CB CYS A 4 -13.450 -2.054 6.961 1.00 0.00 C ATOM 52 SG CYS A 4 -14.563 -2.651 8.258 1.00 0.00 S ATOM 0 H CYS A 4 -13.089 -4.582 5.826 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.865 -2.208 5.349 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.426 -2.358 7.178 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.460 -0.964 6.933 1.00 0.00 H new ATOM 57 N ASP A 5 -12.988 -1.045 3.995 1.00 0.00 N ATOM 58 CA ASP A 5 -12.029 -0.598 2.945 1.00 0.00 C ATOM 59 C ASP A 5 -11.801 0.910 3.088 1.00 0.00 C ATOM 60 O ASP A 5 -11.383 1.579 2.164 1.00 0.00 O ATOM 61 CB ASP A 5 -12.613 -0.900 1.562 1.00 0.00 C ATOM 62 CG ASP A 5 -11.966 -2.167 0.997 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.803 -2.394 1.287 1.00 0.00 O ATOM 64 OD2 ASP A 5 -12.646 -2.887 0.285 1.00 0.00 O ATOM 0 H ASP A 5 -13.711 -0.368 4.236 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.082 -1.125 3.059 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.693 -1.031 1.633 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.438 -0.059 0.891 1.00 0.00 H new ATOM 69 N CYS A 6 -12.083 1.444 4.243 1.00 0.00 N ATOM 70 CA CYS A 6 -11.902 2.905 4.468 1.00 0.00 C ATOM 71 C CYS A 6 -11.831 3.170 5.975 1.00 0.00 C ATOM 72 O CYS A 6 -12.816 3.066 6.678 1.00 0.00 O ATOM 73 CB CYS A 6 -13.099 3.646 3.878 1.00 0.00 C ATOM 74 SG CYS A 6 -14.617 2.770 4.330 1.00 0.00 S ATOM 0 H CYS A 6 -12.434 0.926 5.048 1.00 0.00 H new ATOM 0 HA CYS A 6 -10.984 3.249 3.991 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -13.130 4.669 4.252 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.008 3.705 2.793 1.00 0.00 H new ATOM 79 N SER A 7 -10.676 3.502 6.478 1.00 0.00 N ATOM 80 CA SER A 7 -10.547 3.761 7.941 1.00 0.00 C ATOM 81 C SER A 7 -11.408 4.963 8.338 1.00 0.00 C ATOM 82 O SER A 7 -11.611 5.233 9.505 1.00 0.00 O ATOM 83 CB SER A 7 -9.085 4.053 8.282 1.00 0.00 C ATOM 84 OG SER A 7 -8.637 5.161 7.515 1.00 0.00 O ATOM 0 H SER A 7 -9.815 3.606 5.941 1.00 0.00 H new ATOM 0 HA SER A 7 -10.884 2.881 8.488 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.983 4.268 9.346 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.469 3.178 8.073 1.00 0.00 H new ATOM 0 HG SER A 7 -7.665 5.108 7.401 1.00 0.00 H new ATOM 90 N SER A 8 -11.916 5.690 7.381 1.00 0.00 N ATOM 91 CA SER A 8 -12.757 6.871 7.719 1.00 0.00 C ATOM 92 C SER A 8 -14.223 6.572 7.382 1.00 0.00 C ATOM 93 O SER A 8 -14.575 6.455 6.225 1.00 0.00 O ATOM 94 CB SER A 8 -12.290 8.075 6.902 1.00 0.00 C ATOM 95 OG SER A 8 -11.136 8.639 7.511 1.00 0.00 O ATOM 0 H SER A 8 -11.786 5.518 6.384 1.00 0.00 H new ATOM 0 HA SER A 8 -12.664 7.088 8.783 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.063 7.770 5.881 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.084 8.819 6.843 1.00 0.00 H new ATOM 0 HG SER A 8 -10.834 9.410 6.988 1.00 0.00 H new ATOM 101 N PRO A 9 -15.041 6.461 8.402 1.00 0.00 N ATOM 102 CA PRO A 9 -16.477 6.184 8.234 1.00 0.00 C ATOM 103 C PRO A 9 -17.215 7.458 7.807 1.00 0.00 C ATOM 104 O PRO A 9 -18.421 7.473 7.670 1.00 0.00 O ATOM 105 CB PRO A 9 -16.924 5.732 9.626 1.00 0.00 C ATOM 106 CG PRO A 9 -15.888 6.305 10.622 1.00 0.00 C ATOM 107 CD PRO A 9 -14.614 6.604 9.809 1.00 0.00 C ATOM 0 HA PRO A 9 -16.685 5.438 7.466 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -17.925 6.100 9.851 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.963 4.644 9.688 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.266 7.211 11.096 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.680 5.591 11.419 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -14.239 7.607 10.011 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.812 5.908 10.055 1.00 0.00 H new ATOM 115 N GLU A 10 -16.492 8.523 7.590 1.00 0.00 N ATOM 116 CA GLU A 10 -17.139 9.796 7.164 1.00 0.00 C ATOM 117 C GLU A 10 -16.475 10.272 5.873 1.00 0.00 C ATOM 118 O GLU A 10 -16.552 11.427 5.505 1.00 0.00 O ATOM 119 CB GLU A 10 -16.961 10.852 8.258 1.00 0.00 C ATOM 120 CG GLU A 10 -18.256 11.649 8.420 1.00 0.00 C ATOM 121 CD GLU A 10 -18.291 12.290 9.809 1.00 0.00 C ATOM 122 OE1 GLU A 10 -17.704 11.724 10.715 1.00 0.00 O ATOM 123 OE2 GLU A 10 -18.905 13.336 9.941 1.00 0.00 O ATOM 0 H GLU A 10 -15.478 8.566 7.690 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.204 9.637 6.996 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.697 10.372 9.201 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.140 11.522 8.001 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -18.320 12.419 7.651 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -19.117 10.994 8.288 1.00 0.00 H new ATOM 130 N ASN A 11 -15.814 9.379 5.189 1.00 0.00 N ATOM 131 CA ASN A 11 -15.127 9.746 3.920 1.00 0.00 C ATOM 132 C ASN A 11 -16.068 9.484 2.738 1.00 0.00 C ATOM 133 O ASN A 11 -17.038 8.765 2.871 1.00 0.00 O ATOM 134 CB ASN A 11 -13.870 8.883 3.776 1.00 0.00 C ATOM 135 CG ASN A 11 -12.640 9.774 3.601 1.00 0.00 C ATOM 136 OD1 ASN A 11 -12.738 10.983 3.641 1.00 0.00 O ATOM 137 ND2 ASN A 11 -11.474 9.219 3.405 1.00 0.00 N ATOM 0 H ASN A 11 -15.720 8.400 5.459 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.853 10.801 3.934 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.750 8.252 4.657 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.972 8.218 2.919 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.645 9.802 3.286 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.392 8.203 3.371 1.00 0.00 H new ATOM 144 N PRO A 12 -15.747 10.073 1.613 1.00 0.00 N ATOM 145 CA PRO A 12 -16.543 9.919 0.383 1.00 0.00 C ATOM 146 C PRO A 12 -16.243 8.566 -0.267 1.00 0.00 C ATOM 147 O PRO A 12 -17.131 7.867 -0.711 1.00 0.00 O ATOM 148 CB PRO A 12 -16.063 11.073 -0.502 1.00 0.00 C ATOM 149 CG PRO A 12 -14.659 11.465 0.018 1.00 0.00 C ATOM 150 CD PRO A 12 -14.562 10.940 1.463 1.00 0.00 C ATOM 0 HA PRO A 12 -17.619 9.945 0.555 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.019 10.769 -1.548 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.749 11.918 -0.444 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.879 11.029 -0.606 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.523 12.546 -0.011 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.639 10.384 1.624 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -14.572 11.757 2.185 1.00 0.00 H new ATOM 158 N CYS A 13 -14.994 8.190 -0.313 1.00 0.00 N ATOM 159 CA CYS A 13 -14.624 6.882 -0.917 1.00 0.00 C ATOM 160 C CYS A 13 -14.985 5.754 0.054 1.00 0.00 C ATOM 161 O CYS A 13 -14.752 4.592 -0.214 1.00 0.00 O ATOM 162 CB CYS A 13 -13.118 6.862 -1.175 1.00 0.00 C ATOM 163 SG CYS A 13 -12.808 6.838 -2.957 1.00 0.00 S ATOM 0 H CYS A 13 -14.211 8.737 0.044 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.163 6.742 -1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.650 7.738 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.670 5.986 -0.706 1.00 0.00 H new ATOM 168 N CYS A 14 -15.543 6.090 1.187 1.00 0.00 N ATOM 169 CA CYS A 14 -15.904 5.043 2.179 1.00 0.00 C ATOM 170 C CYS A 14 -17.405 4.762 2.126 1.00 0.00 C ATOM 171 O CYS A 14 -18.185 5.566 1.654 1.00 0.00 O ATOM 172 CB CYS A 14 -15.538 5.535 3.580 1.00 0.00 C ATOM 173 SG CYS A 14 -15.915 4.244 4.788 1.00 0.00 S ATOM 0 H CYS A 14 -15.763 7.046 1.466 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.360 4.128 1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.479 5.790 3.623 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -16.094 6.442 3.816 1.00 0.00 H new ATOM 178 N ASP A 15 -17.812 3.626 2.618 1.00 0.00 N ATOM 179 CA ASP A 15 -19.259 3.282 2.614 1.00 0.00 C ATOM 180 C ASP A 15 -19.671 2.863 4.028 1.00 0.00 C ATOM 181 O ASP A 15 -19.423 1.751 4.453 1.00 0.00 O ATOM 182 CB ASP A 15 -19.508 2.127 1.642 1.00 0.00 C ATOM 183 CG ASP A 15 -20.974 2.135 1.206 1.00 0.00 C ATOM 184 OD1 ASP A 15 -21.755 2.827 1.838 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.290 1.451 0.248 1.00 0.00 O ATOM 0 H ASP A 15 -17.201 2.918 3.025 1.00 0.00 H new ATOM 0 HA ASP A 15 -19.845 4.145 2.299 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.858 2.223 0.772 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -19.264 1.177 2.119 1.00 0.00 H new ATOM 190 N ALA A 16 -20.289 3.751 4.761 1.00 0.00 N ATOM 191 CA ALA A 16 -20.709 3.413 6.150 1.00 0.00 C ATOM 192 C ALA A 16 -21.495 2.101 6.147 1.00 0.00 C ATOM 193 O ALA A 16 -21.606 1.432 7.155 1.00 0.00 O ATOM 194 CB ALA A 16 -21.588 4.536 6.705 1.00 0.00 C ATOM 0 H ALA A 16 -20.521 4.696 4.456 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.824 3.300 6.777 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -21.895 4.289 7.721 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -21.024 5.469 6.713 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -22.471 4.651 6.077 1.00 0.00 H new ATOM 200 N ALA A 17 -22.037 1.726 5.022 1.00 0.00 N ATOM 201 CA ALA A 17 -22.809 0.454 4.960 1.00 0.00 C ATOM 202 C ALA A 17 -21.970 -0.674 5.564 1.00 0.00 C ATOM 203 O ALA A 17 -22.336 -1.271 6.557 1.00 0.00 O ATOM 204 CB ALA A 17 -23.127 0.122 3.500 1.00 0.00 C ATOM 0 H ALA A 17 -21.979 2.244 4.145 1.00 0.00 H new ATOM 0 HA ALA A 17 -23.738 0.562 5.520 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -23.692 -0.809 3.453 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -23.718 0.927 3.064 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -22.198 0.011 2.941 1.00 0.00 H new ATOM 210 N THR A 18 -20.846 -0.966 4.969 1.00 0.00 N ATOM 211 CA THR A 18 -19.977 -2.051 5.504 1.00 0.00 C ATOM 212 C THR A 18 -18.541 -1.536 5.630 1.00 0.00 C ATOM 213 O THR A 18 -17.600 -2.208 5.259 1.00 0.00 O ATOM 214 CB THR A 18 -20.010 -3.246 4.549 1.00 0.00 C ATOM 215 OG1 THR A 18 -19.009 -4.181 4.926 1.00 0.00 O ATOM 216 CG2 THR A 18 -19.749 -2.765 3.121 1.00 0.00 C ATOM 0 H THR A 18 -20.492 -0.499 4.134 1.00 0.00 H new ATOM 0 HA THR A 18 -20.339 -2.360 6.484 1.00 0.00 H new ATOM 0 HB THR A 18 -20.989 -3.723 4.597 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.145 -3.724 4.997 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.772 -3.616 2.440 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.518 -2.048 2.832 1.00 0.00 H new ATOM 0 HG23 THR A 18 -18.770 -2.287 3.071 1.00 0.00 H new ATOM 224 N CYS A 19 -18.376 -0.339 6.135 1.00 0.00 N ATOM 225 CA CYS A 19 -17.008 0.246 6.294 1.00 0.00 C ATOM 226 C CYS A 19 -16.155 -0.077 5.067 1.00 0.00 C ATOM 227 O CYS A 19 -14.944 -0.144 5.144 1.00 0.00 O ATOM 228 CB CYS A 19 -16.329 -0.285 7.569 1.00 0.00 C ATOM 229 SG CYS A 19 -16.404 -2.093 7.637 1.00 0.00 S ATOM 0 H CYS A 19 -19.137 0.264 6.447 1.00 0.00 H new ATOM 0 HA CYS A 19 -17.105 1.328 6.386 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -15.289 0.041 7.595 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -16.817 0.136 8.448 1.00 0.00 H new ATOM 234 N LYS A 20 -16.770 -0.275 3.933 1.00 0.00 N ATOM 235 CA LYS A 20 -15.978 -0.594 2.711 1.00 0.00 C ATOM 236 C LYS A 20 -15.919 0.635 1.803 1.00 0.00 C ATOM 237 O LYS A 20 -16.324 1.718 2.179 1.00 0.00 O ATOM 238 CB LYS A 20 -16.630 -1.756 1.960 1.00 0.00 C ATOM 239 CG LYS A 20 -16.347 -3.067 2.701 1.00 0.00 C ATOM 240 CD LYS A 20 -15.833 -4.113 1.711 1.00 0.00 C ATOM 241 CE LYS A 20 -17.012 -4.917 1.159 1.00 0.00 C ATOM 242 NZ LYS A 20 -16.502 -6.111 0.428 1.00 0.00 N ATOM 0 H LYS A 20 -17.780 -0.230 3.800 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.967 -0.878 3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -17.705 -1.595 1.882 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -16.241 -1.809 0.943 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -15.610 -2.901 3.486 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -17.255 -3.426 3.187 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.298 -3.626 0.896 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.124 -4.779 2.204 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -17.666 -5.228 1.973 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -17.608 -4.296 0.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -17.304 -6.657 0.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.895 -5.803 -0.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.951 -6.707 1.078 1.00 0.00 H new ATOM 256 N LEU A 21 -15.411 0.479 0.612 1.00 0.00 N ATOM 257 CA LEU A 21 -15.319 1.639 -0.316 1.00 0.00 C ATOM 258 C LEU A 21 -16.699 1.972 -0.872 1.00 0.00 C ATOM 259 O LEU A 21 -17.533 1.108 -1.056 1.00 0.00 O ATOM 260 CB LEU A 21 -14.390 1.293 -1.476 1.00 0.00 C ATOM 261 CG LEU A 21 -12.945 1.542 -1.059 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.051 0.463 -1.668 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.506 2.915 -1.567 1.00 0.00 C ATOM 0 H LEU A 21 -15.056 -0.402 0.242 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.929 2.498 0.230 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.522 0.250 -1.764 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.638 1.898 -2.348 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.863 1.511 0.027 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.017 0.638 -1.372 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.370 -0.517 -1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.128 0.497 -2.755 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.473 3.099 -1.272 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.583 2.943 -2.654 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.148 3.684 -1.138 1.00 0.00 H new ATOM 275 N ARG A 22 -16.944 3.221 -1.149 1.00 0.00 N ATOM 276 CA ARG A 22 -18.268 3.609 -1.701 1.00 0.00 C ATOM 277 C ARG A 22 -18.253 3.472 -3.229 1.00 0.00 C ATOM 278 O ARG A 22 -19.107 2.817 -3.794 1.00 0.00 O ATOM 279 CB ARG A 22 -18.588 5.055 -1.315 1.00 0.00 C ATOM 280 CG ARG A 22 -19.817 5.076 -0.404 1.00 0.00 C ATOM 281 CD ARG A 22 -21.007 4.455 -1.137 1.00 0.00 C ATOM 282 NE ARG A 22 -22.274 4.991 -0.570 1.00 0.00 N ATOM 283 CZ ARG A 22 -23.327 5.118 -1.330 1.00 0.00 C ATOM 284 NH1 ARG A 22 -23.520 6.223 -1.996 1.00 0.00 N ATOM 285 NH2 ARG A 22 -24.185 4.140 -1.424 1.00 0.00 N ATOM 0 H ARG A 22 -16.285 3.988 -1.017 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.033 2.951 -1.289 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.736 5.504 -0.805 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.774 5.649 -2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -19.613 4.523 0.513 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.050 6.100 -0.113 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -20.949 4.680 -2.202 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -20.982 3.370 -1.038 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.319 5.259 0.413 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -22.848 6.987 -1.922 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -24.343 6.323 -2.590 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.033 3.276 -0.903 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -25.008 4.239 -2.018 1.00 0.00 H new ATOM 299 N PRO A 23 -17.285 4.097 -3.855 1.00 0.00 N ATOM 300 CA PRO A 23 -17.140 4.066 -5.320 1.00 0.00 C ATOM 301 C PRO A 23 -16.438 2.781 -5.766 1.00 0.00 C ATOM 302 O PRO A 23 -16.290 1.845 -5.006 1.00 0.00 O ATOM 303 CB PRO A 23 -16.268 5.287 -5.618 1.00 0.00 C ATOM 304 CG PRO A 23 -15.500 5.605 -4.313 1.00 0.00 C ATOM 305 CD PRO A 23 -16.249 4.897 -3.169 1.00 0.00 C ATOM 0 HA PRO A 23 -18.096 4.087 -5.843 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -15.577 5.080 -6.435 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -16.880 6.135 -5.925 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -14.470 5.254 -4.376 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -15.460 6.681 -4.141 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -15.579 4.265 -2.585 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -16.692 5.615 -2.479 1.00 0.00 H new ATOM 313 N GLY A 24 -15.993 2.736 -6.995 1.00 0.00 N ATOM 314 CA GLY A 24 -15.289 1.520 -7.492 1.00 0.00 C ATOM 315 C GLY A 24 -13.797 1.647 -7.175 1.00 0.00 C ATOM 316 O GLY A 24 -12.970 0.946 -7.723 1.00 0.00 O ATOM 0 H GLY A 24 -16.088 3.490 -7.675 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.700 0.627 -7.020 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.438 1.411 -8.566 1.00 0.00 H new ATOM 320 N ALA A 25 -13.453 2.543 -6.293 1.00 0.00 N ATOM 321 CA ALA A 25 -12.024 2.736 -5.926 1.00 0.00 C ATOM 322 C ALA A 25 -11.508 1.497 -5.202 1.00 0.00 C ATOM 323 O ALA A 25 -12.260 0.736 -4.628 1.00 0.00 O ATOM 324 CB ALA A 25 -11.908 3.948 -5.006 1.00 0.00 C ATOM 0 H ALA A 25 -14.108 3.155 -5.806 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.432 2.896 -6.827 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.864 4.098 -4.731 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.278 4.834 -5.523 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.499 3.780 -4.106 1.00 0.00 H new ATOM 330 N GLN A 26 -10.224 1.294 -5.235 1.00 0.00 N ATOM 331 CA GLN A 26 -9.630 0.114 -4.563 1.00 0.00 C ATOM 332 C GLN A 26 -9.445 0.412 -3.069 1.00 0.00 C ATOM 333 O GLN A 26 -9.415 -0.481 -2.245 1.00 0.00 O ATOM 334 CB GLN A 26 -8.293 -0.201 -5.253 1.00 0.00 C ATOM 335 CG GLN A 26 -7.103 0.409 -4.504 1.00 0.00 C ATOM 336 CD GLN A 26 -7.283 1.917 -4.321 1.00 0.00 C ATOM 337 OE1 GLN A 26 -8.244 2.492 -4.781 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.383 2.587 -3.656 1.00 0.00 N ATOM 0 H GLN A 26 -9.554 1.903 -5.705 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.283 -0.755 -4.642 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -8.165 -1.281 -5.319 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -8.313 0.180 -6.274 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.999 -0.069 -3.530 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.183 0.213 -5.055 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.572 2.105 -3.267 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.490 3.593 -3.525 1.00 0.00 H new ATOM 347 N CYS A 27 -9.336 1.664 -2.716 1.00 0.00 N ATOM 348 CA CYS A 27 -9.170 2.035 -1.284 1.00 0.00 C ATOM 349 C CYS A 27 -9.731 3.447 -1.079 1.00 0.00 C ATOM 350 O CYS A 27 -10.051 4.140 -2.024 1.00 0.00 O ATOM 351 CB CYS A 27 -7.670 1.947 -0.898 1.00 0.00 C ATOM 352 SG CYS A 27 -7.041 3.509 -0.206 1.00 0.00 S ATOM 0 H CYS A 27 -9.355 2.451 -3.365 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.716 1.349 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.531 1.148 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.086 1.681 -1.779 1.00 0.00 H new ATOM 357 N GLY A 28 -9.832 3.885 0.143 1.00 0.00 N ATOM 358 CA GLY A 28 -10.350 5.256 0.396 1.00 0.00 C ATOM 359 C GLY A 28 -9.194 6.141 0.836 1.00 0.00 C ATOM 360 O GLY A 28 -9.100 7.293 0.461 1.00 0.00 O ATOM 0 H GLY A 28 -9.579 3.354 0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.811 5.658 -0.506 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.122 5.232 1.165 1.00 0.00 H new ATOM 364 N GLU A 29 -8.313 5.611 1.626 1.00 0.00 N ATOM 365 CA GLU A 29 -7.164 6.419 2.089 1.00 0.00 C ATOM 366 C GLU A 29 -5.946 5.511 2.282 1.00 0.00 C ATOM 367 O GLU A 29 -6.074 4.318 2.467 1.00 0.00 O ATOM 368 CB GLU A 29 -7.543 7.087 3.404 1.00 0.00 C ATOM 369 CG GLU A 29 -7.610 6.035 4.510 1.00 0.00 C ATOM 370 CD GLU A 29 -6.333 6.093 5.349 1.00 0.00 C ATOM 371 OE1 GLU A 29 -5.262 6.031 4.767 1.00 0.00 O ATOM 372 OE2 GLU A 29 -6.448 6.200 6.559 1.00 0.00 O ATOM 0 H GLU A 29 -8.340 4.652 1.971 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.913 7.182 1.352 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.810 7.852 3.660 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.506 7.588 3.305 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.481 6.211 5.142 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.727 5.042 4.075 1.00 0.00 H new ATOM 379 N GLY A 30 -4.763 6.065 2.235 1.00 0.00 N ATOM 380 CA GLY A 30 -3.540 5.229 2.411 1.00 0.00 C ATOM 381 C GLY A 30 -2.371 5.874 1.658 1.00 0.00 C ATOM 382 O GLY A 30 -2.537 6.416 0.584 1.00 0.00 O ATOM 0 H GLY A 30 -4.591 7.059 2.083 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.298 5.136 3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.718 4.221 2.035 1.00 0.00 H new ATOM 386 N LEU A 31 -1.187 5.819 2.210 1.00 0.00 N ATOM 387 CA LEU A 31 -0.016 6.430 1.520 1.00 0.00 C ATOM 388 C LEU A 31 0.130 5.797 0.138 1.00 0.00 C ATOM 389 O LEU A 31 0.756 6.344 -0.749 1.00 0.00 O ATOM 390 CB LEU A 31 1.251 6.168 2.337 1.00 0.00 C ATOM 391 CG LEU A 31 1.399 7.249 3.408 1.00 0.00 C ATOM 392 CD1 LEU A 31 1.274 6.617 4.795 1.00 0.00 C ATOM 393 CD2 LEU A 31 2.771 7.912 3.272 1.00 0.00 C ATOM 0 H LEU A 31 -0.982 5.378 3.107 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.165 7.505 1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.199 5.184 2.803 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.124 6.166 1.684 1.00 0.00 H new ATOM 0 HG LEU A 31 0.617 7.997 3.280 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.380 7.389 5.557 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.297 6.143 4.892 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.056 5.869 4.926 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.880 8.683 4.034 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.552 7.162 3.401 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.861 8.363 2.284 1.00 0.00 H new ATOM 405 N CYS A 32 -0.448 4.645 -0.048 1.00 0.00 N ATOM 406 CA CYS A 32 -0.353 3.964 -1.366 1.00 0.00 C ATOM 407 C CYS A 32 -1.670 4.133 -2.124 1.00 0.00 C ATOM 408 O CYS A 32 -1.963 3.400 -3.048 1.00 0.00 O ATOM 409 CB CYS A 32 -0.089 2.475 -1.143 1.00 0.00 C ATOM 410 SG CYS A 32 1.145 1.905 -2.333 1.00 0.00 S ATOM 0 H CYS A 32 -0.985 4.144 0.660 1.00 0.00 H new ATOM 0 HA CYS A 32 0.460 4.402 -1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.263 2.304 -0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.013 1.908 -1.259 1.00 0.00 H new ATOM 415 N CYS A 33 -2.468 5.092 -1.744 1.00 0.00 N ATOM 416 CA CYS A 33 -3.762 5.297 -2.448 1.00 0.00 C ATOM 417 C CYS A 33 -3.745 6.642 -3.172 1.00 0.00 C ATOM 418 O CYS A 33 -3.845 7.688 -2.563 1.00 0.00 O ATOM 419 CB CYS A 33 -4.904 5.273 -1.432 1.00 0.00 C ATOM 420 SG CYS A 33 -5.120 3.584 -0.824 1.00 0.00 S ATOM 0 H CYS A 33 -2.280 5.740 -0.979 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.909 4.500 -3.176 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.684 5.946 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.826 5.627 -1.894 1.00 0.00 H new ATOM 425 N GLU A 34 -3.620 6.622 -4.470 1.00 0.00 N ATOM 426 CA GLU A 34 -3.597 7.898 -5.235 1.00 0.00 C ATOM 427 C GLU A 34 -4.987 8.164 -5.812 1.00 0.00 C ATOM 428 O GLU A 34 -5.428 7.500 -6.729 1.00 0.00 O ATOM 429 CB GLU A 34 -2.582 7.796 -6.375 1.00 0.00 C ATOM 430 CG GLU A 34 -1.750 9.078 -6.429 1.00 0.00 C ATOM 431 CD GLU A 34 -0.337 8.754 -6.916 1.00 0.00 C ATOM 432 OE1 GLU A 34 0.482 8.384 -6.090 1.00 0.00 O ATOM 433 OE2 GLU A 34 -0.098 8.881 -8.105 1.00 0.00 O ATOM 0 H GLU A 34 -3.533 5.776 -5.033 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.312 8.715 -4.572 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -1.933 6.934 -6.223 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.097 7.643 -7.323 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.219 9.800 -7.098 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -1.708 9.538 -5.442 1.00 0.00 H new ATOM 440 N GLN A 35 -5.686 9.129 -5.280 1.00 0.00 N ATOM 441 CA GLN A 35 -7.046 9.434 -5.800 1.00 0.00 C ATOM 442 C GLN A 35 -7.936 8.200 -5.642 1.00 0.00 C ATOM 443 O GLN A 35 -8.605 7.783 -6.565 1.00 0.00 O ATOM 444 CB GLN A 35 -6.951 9.814 -7.279 1.00 0.00 C ATOM 445 CG GLN A 35 -5.871 10.882 -7.460 1.00 0.00 C ATOM 446 CD GLN A 35 -5.731 11.225 -8.945 1.00 0.00 C ATOM 447 OE1 GLN A 35 -6.390 10.639 -9.780 1.00 0.00 O ATOM 448 NE2 GLN A 35 -4.894 12.157 -9.311 1.00 0.00 N ATOM 0 H GLN A 35 -5.373 9.718 -4.508 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.475 10.265 -5.241 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.712 8.935 -7.877 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.912 10.189 -7.632 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -6.131 11.776 -6.893 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -4.920 10.522 -7.069 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -4.340 12.649 -8.610 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.793 12.393 -10.298 1.00 0.00 H new ATOM 457 N CYS A 36 -7.944 7.611 -4.478 1.00 0.00 N ATOM 458 CA CYS A 36 -8.786 6.403 -4.258 1.00 0.00 C ATOM 459 C CYS A 36 -8.321 5.271 -5.184 1.00 0.00 C ATOM 460 O CYS A 36 -9.107 4.469 -5.646 1.00 0.00 O ATOM 461 CB CYS A 36 -10.248 6.739 -4.551 1.00 0.00 C ATOM 462 SG CYS A 36 -10.963 7.640 -3.155 1.00 0.00 S ATOM 0 H CYS A 36 -7.403 7.915 -3.669 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.689 6.080 -3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.318 7.340 -5.457 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.812 5.824 -4.732 1.00 0.00 H new ATOM 467 N LYS A 37 -7.045 5.204 -5.449 1.00 0.00 N ATOM 468 CA LYS A 37 -6.501 4.134 -6.333 1.00 0.00 C ATOM 469 C LYS A 37 -5.168 3.660 -5.759 1.00 0.00 C ATOM 470 O LYS A 37 -4.436 4.427 -5.169 1.00 0.00 O ATOM 471 CB LYS A 37 -6.276 4.694 -7.739 1.00 0.00 C ATOM 472 CG LYS A 37 -7.497 4.404 -8.614 1.00 0.00 C ATOM 473 CD LYS A 37 -7.339 5.121 -9.956 1.00 0.00 C ATOM 474 CE LYS A 37 -8.677 5.730 -10.376 1.00 0.00 C ATOM 475 NZ LYS A 37 -9.363 4.812 -11.329 1.00 0.00 N ATOM 0 H LYS A 37 -6.347 5.854 -5.086 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.205 3.303 -6.387 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.100 5.769 -7.689 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.386 4.246 -8.181 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.599 3.330 -8.772 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.405 4.740 -8.114 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.583 5.902 -9.875 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.993 4.420 -10.715 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.304 5.897 -9.500 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.516 6.702 -10.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.273 5.226 -11.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.766 4.674 -12.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.529 3.894 -10.868 1.00 0.00 H new ATOM 489 N PHE A 38 -4.838 2.407 -5.919 1.00 0.00 N ATOM 490 CA PHE A 38 -3.546 1.920 -5.365 1.00 0.00 C ATOM 491 C PHE A 38 -2.407 2.593 -6.118 1.00 0.00 C ATOM 492 O PHE A 38 -2.435 2.720 -7.327 1.00 0.00 O ATOM 493 CB PHE A 38 -3.418 0.401 -5.545 1.00 0.00 C ATOM 494 CG PHE A 38 -4.093 -0.340 -4.409 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.040 0.153 -3.098 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.775 -1.534 -4.675 1.00 0.00 C ATOM 497 CE1 PHE A 38 -4.669 -0.548 -2.061 1.00 0.00 C ATOM 498 CE2 PHE A 38 -5.403 -2.232 -3.638 1.00 0.00 C ATOM 499 CZ PHE A 38 -5.350 -1.739 -2.331 1.00 0.00 C ATOM 0 H PHE A 38 -5.401 1.708 -6.404 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.506 2.158 -4.302 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.866 0.105 -6.494 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.365 0.124 -5.589 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.515 1.073 -2.887 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.816 -1.917 -5.684 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.628 -0.168 -1.051 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.929 -3.152 -3.847 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.835 -2.278 -1.530 1.00 0.00 H new ATOM 509 N SER A 39 -1.404 3.019 -5.415 1.00 0.00 N ATOM 510 CA SER A 39 -0.256 3.680 -6.091 1.00 0.00 C ATOM 511 C SER A 39 0.490 2.628 -6.912 1.00 0.00 C ATOM 512 O SER A 39 -0.113 1.759 -7.508 1.00 0.00 O ATOM 513 CB SER A 39 0.678 4.280 -5.039 1.00 0.00 C ATOM 514 OG SER A 39 -0.094 4.953 -4.054 1.00 0.00 O ATOM 0 H SER A 39 -1.326 2.940 -4.401 1.00 0.00 H new ATOM 0 HA SER A 39 -0.608 4.478 -6.744 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.275 3.494 -4.576 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.375 4.974 -5.508 1.00 0.00 H new ATOM 0 HG SER A 39 0.425 5.697 -3.683 1.00 0.00 H new ATOM 520 N ARG A 40 1.791 2.691 -6.955 1.00 0.00 N ATOM 521 CA ARG A 40 2.544 1.680 -7.746 1.00 0.00 C ATOM 522 C ARG A 40 3.348 0.789 -6.797 1.00 0.00 C ATOM 523 O ARG A 40 3.246 0.897 -5.591 1.00 0.00 O ATOM 524 CB ARG A 40 3.494 2.392 -8.712 1.00 0.00 C ATOM 525 CG ARG A 40 2.998 2.210 -10.148 1.00 0.00 C ATOM 526 CD ARG A 40 4.063 2.719 -11.123 1.00 0.00 C ATOM 527 NE ARG A 40 3.424 3.062 -12.425 1.00 0.00 N ATOM 528 CZ ARG A 40 2.656 4.113 -12.520 1.00 0.00 C ATOM 529 NH1 ARG A 40 3.168 5.308 -12.415 1.00 0.00 N ATOM 530 NH2 ARG A 40 1.374 3.968 -12.717 1.00 0.00 N ATOM 0 H ARG A 40 2.361 3.392 -6.481 1.00 0.00 H new ATOM 0 HA ARG A 40 1.845 1.066 -8.314 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.549 3.453 -8.468 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.501 1.988 -8.611 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.786 1.158 -10.341 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.065 2.755 -10.294 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.561 3.595 -10.709 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.829 1.958 -11.271 1.00 0.00 H new ATOM 0 HE ARG A 40 3.587 2.475 -13.243 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.169 5.422 -12.259 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.567 6.129 -12.489 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.973 3.034 -12.797 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.773 4.789 -12.791 1.00 0.00 H new ATOM 544 N ALA A 41 4.148 -0.091 -7.333 1.00 0.00 N ATOM 545 CA ALA A 41 4.959 -0.990 -6.464 1.00 0.00 C ATOM 546 C ALA A 41 6.368 -0.415 -6.319 1.00 0.00 C ATOM 547 O ALA A 41 6.956 0.058 -7.270 1.00 0.00 O ATOM 548 CB ALA A 41 5.036 -2.381 -7.097 1.00 0.00 C ATOM 0 H ALA A 41 4.275 -0.227 -8.336 1.00 0.00 H new ATOM 0 HA ALA A 41 4.493 -1.067 -5.482 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.629 -3.038 -6.461 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.031 -2.789 -7.202 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.503 -2.308 -8.079 1.00 0.00 H new ATOM 554 N GLY A 42 6.914 -0.451 -5.136 1.00 0.00 N ATOM 555 CA GLY A 42 8.284 0.095 -4.932 1.00 0.00 C ATOM 556 C GLY A 42 8.223 1.623 -4.920 1.00 0.00 C ATOM 557 O GLY A 42 9.090 2.292 -5.445 1.00 0.00 O ATOM 0 H GLY A 42 6.471 -0.835 -4.301 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.698 -0.271 -3.992 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.946 -0.248 -5.727 1.00 0.00 H new ATOM 561 N LYS A 43 7.203 2.183 -4.327 1.00 0.00 N ATOM 562 CA LYS A 43 7.098 3.672 -4.289 1.00 0.00 C ATOM 563 C LYS A 43 7.490 4.169 -2.891 1.00 0.00 C ATOM 564 O LYS A 43 7.077 3.626 -1.891 1.00 0.00 O ATOM 565 CB LYS A 43 5.652 4.088 -4.664 1.00 0.00 C ATOM 566 CG LYS A 43 4.990 4.937 -3.562 1.00 0.00 C ATOM 567 CD LYS A 43 5.454 6.389 -3.685 1.00 0.00 C ATOM 568 CE LYS A 43 4.308 7.322 -3.290 1.00 0.00 C ATOM 569 NZ LYS A 43 3.788 8.014 -4.504 1.00 0.00 N ATOM 0 H LYS A 43 6.443 1.679 -3.870 1.00 0.00 H new ATOM 0 HA LYS A 43 7.778 4.126 -5.010 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.668 4.653 -5.596 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.053 3.195 -4.842 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.905 4.883 -3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.251 4.543 -2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.317 6.562 -3.042 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.771 6.596 -4.707 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.510 6.753 -2.813 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.656 8.055 -2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.009 8.648 -4.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.551 8.569 -4.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.441 7.308 -5.184 1.00 0.00 H new ATOM 583 N ILE A 44 8.282 5.199 -2.810 1.00 0.00 N ATOM 584 CA ILE A 44 8.686 5.707 -1.473 1.00 0.00 C ATOM 585 C ILE A 44 7.444 6.213 -0.728 1.00 0.00 C ATOM 586 O ILE A 44 6.997 7.325 -0.929 1.00 0.00 O ATOM 587 CB ILE A 44 9.728 6.832 -1.647 1.00 0.00 C ATOM 588 CG1 ILE A 44 11.119 6.256 -1.385 1.00 0.00 C ATOM 589 CG2 ILE A 44 9.475 7.981 -0.660 1.00 0.00 C ATOM 590 CD1 ILE A 44 11.170 5.700 0.040 1.00 0.00 C ATOM 0 H ILE A 44 8.665 5.708 -3.607 1.00 0.00 H new ATOM 0 HA ILE A 44 9.139 4.908 -0.886 1.00 0.00 H new ATOM 0 HB ILE A 44 9.651 7.223 -2.661 1.00 0.00 H new ATOM 0 HG12 ILE A 44 11.341 5.468 -2.104 1.00 0.00 H new ATOM 0 HG13 ILE A 44 11.877 7.029 -1.515 1.00 0.00 H new ATOM 0 HG21 ILE A 44 10.225 8.758 -0.807 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.482 8.397 -0.833 1.00 0.00 H new ATOM 0 HG23 ILE A 44 9.538 7.604 0.361 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.160 5.287 0.234 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.965 6.501 0.751 1.00 0.00 H new ATOM 0 HD13 ILE A 44 10.421 4.916 0.151 1.00 0.00 H new ATOM 602 N CYS A 45 6.898 5.408 0.141 1.00 0.00 N ATOM 603 CA CYS A 45 5.701 5.848 0.912 1.00 0.00 C ATOM 604 C CYS A 45 6.138 6.256 2.314 1.00 0.00 C ATOM 605 O CYS A 45 5.543 7.112 2.939 1.00 0.00 O ATOM 606 CB CYS A 45 4.685 4.711 1.027 1.00 0.00 C ATOM 607 SG CYS A 45 5.534 3.163 1.437 1.00 0.00 S ATOM 0 H CYS A 45 7.228 4.466 0.351 1.00 0.00 H new ATOM 0 HA CYS A 45 5.238 6.687 0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.948 4.946 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.142 4.600 0.088 1.00 0.00 H new ATOM 612 N ARG A 46 7.171 5.642 2.815 1.00 0.00 N ATOM 613 CA ARG A 46 7.644 5.990 4.186 1.00 0.00 C ATOM 614 C ARG A 46 9.133 6.338 4.148 1.00 0.00 C ATOM 615 O ARG A 46 9.938 5.618 3.590 1.00 0.00 O ATOM 616 CB ARG A 46 7.421 4.799 5.122 1.00 0.00 C ATOM 617 CG ARG A 46 7.187 5.309 6.547 1.00 0.00 C ATOM 618 CD ARG A 46 5.715 5.118 6.924 1.00 0.00 C ATOM 619 NE ARG A 46 5.429 5.839 8.196 1.00 0.00 N ATOM 620 CZ ARG A 46 4.239 6.330 8.414 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.789 7.304 7.671 1.00 0.00 N ATOM 622 NH2 ARG A 46 3.499 5.848 9.373 1.00 0.00 N ATOM 0 H ARG A 46 7.708 4.917 2.339 1.00 0.00 H new ATOM 0 HA ARG A 46 7.083 6.850 4.551 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.564 4.215 4.788 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.286 4.137 5.098 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.825 4.770 7.247 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.457 6.363 6.616 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.073 5.495 6.128 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.493 4.057 7.037 1.00 0.00 H new ATOM 0 HE ARG A 46 6.162 5.949 8.896 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.367 7.682 6.920 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.859 7.688 7.841 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.850 5.086 9.954 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.570 6.232 9.542 1.00 0.00 H new ATOM 636 N ILE A 47 9.503 7.438 4.742 1.00 0.00 N ATOM 637 CA ILE A 47 10.937 7.840 4.748 1.00 0.00 C ATOM 638 C ILE A 47 11.598 7.342 6.034 1.00 0.00 C ATOM 639 O ILE A 47 10.998 7.337 7.090 1.00 0.00 O ATOM 640 CB ILE A 47 11.036 9.364 4.680 1.00 0.00 C ATOM 641 CG1 ILE A 47 12.508 9.783 4.712 1.00 0.00 C ATOM 642 CG2 ILE A 47 10.308 9.974 5.879 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.125 9.589 3.325 1.00 0.00 C ATOM 0 H ILE A 47 8.872 8.078 5.225 1.00 0.00 H new ATOM 0 HA ILE A 47 11.443 7.404 3.887 1.00 0.00 H new ATOM 0 HB ILE A 47 10.578 9.717 3.756 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.594 10.826 5.017 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.050 9.190 5.449 1.00 0.00 H new ATOM 0 HG21 ILE A 47 10.377 11.061 5.832 1.00 0.00 H new ATOM 0 HG22 ILE A 47 9.260 9.676 5.858 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.767 9.620 6.802 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.173 9.887 3.348 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.053 8.540 3.038 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.589 10.201 2.600 1.00 0.00 H new ATOM 655 N ALA A 48 12.831 6.921 5.955 1.00 0.00 N ATOM 656 CA ALA A 48 13.526 6.424 7.175 1.00 0.00 C ATOM 657 C ALA A 48 13.640 7.558 8.195 1.00 0.00 C ATOM 658 O ALA A 48 13.931 8.687 7.853 1.00 0.00 O ATOM 659 CB ALA A 48 14.925 5.932 6.801 1.00 0.00 C ATOM 0 H ALA A 48 13.386 6.900 5.099 1.00 0.00 H new ATOM 0 HA ALA A 48 12.956 5.602 7.608 1.00 0.00 H new ATOM 0 HB1 ALA A 48 15.434 5.568 7.694 1.00 0.00 H new ATOM 0 HB2 ALA A 48 14.844 5.123 6.075 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.496 6.753 6.368 1.00 0.00 H new ATOM 665 N ARG A 49 13.416 7.267 9.447 1.00 0.00 N ATOM 666 CA ARG A 49 13.511 8.330 10.486 1.00 0.00 C ATOM 667 C ARG A 49 14.750 8.088 11.351 1.00 0.00 C ATOM 668 O ARG A 49 14.818 8.512 12.487 1.00 0.00 O ATOM 669 CB ARG A 49 12.260 8.298 11.364 1.00 0.00 C ATOM 670 CG ARG A 49 11.014 8.346 10.478 1.00 0.00 C ATOM 671 CD ARG A 49 10.949 9.697 9.763 1.00 0.00 C ATOM 672 NE ARG A 49 9.959 10.575 10.447 1.00 0.00 N ATOM 673 CZ ARG A 49 9.836 11.823 10.085 1.00 0.00 C ATOM 674 NH1 ARG A 49 9.144 12.128 9.020 1.00 0.00 N ATOM 675 NH2 ARG A 49 10.403 12.765 10.788 1.00 0.00 N ATOM 0 H ARG A 49 13.172 6.340 9.795 1.00 0.00 H new ATOM 0 HA ARG A 49 13.590 9.304 10.004 1.00 0.00 H new ATOM 0 HB2 ARG A 49 12.252 7.393 11.972 1.00 0.00 H new ATOM 0 HB3 ARG A 49 12.263 9.144 12.051 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.042 7.537 9.748 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.119 8.199 11.082 1.00 0.00 H new ATOM 0 HD2 ARG A 49 11.932 10.169 9.765 1.00 0.00 H new ATOM 0 HD3 ARG A 49 10.665 9.555 8.720 1.00 0.00 H new ATOM 0 HE ARG A 49 9.378 10.201 11.197 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.700 11.391 8.472 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.047 13.103 8.737 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.942 12.526 11.620 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.307 13.740 10.505 1.00 0.00 H new ATOM 689 N GLY A 50 15.731 7.409 10.823 1.00 0.00 N ATOM 690 CA GLY A 50 16.963 7.143 11.617 1.00 0.00 C ATOM 691 C GLY A 50 17.922 6.277 10.796 1.00 0.00 C ATOM 692 O GLY A 50 18.121 6.497 9.618 1.00 0.00 O ATOM 0 H GLY A 50 15.733 7.027 9.877 1.00 0.00 H new ATOM 0 HA2 GLY A 50 17.445 8.083 11.886 1.00 0.00 H new ATOM 0 HA3 GLY A 50 16.706 6.638 12.548 1.00 0.00 H new ATOM 696 N ASP A 51 18.519 5.293 11.412 1.00 0.00 N ATOM 697 CA ASP A 51 19.466 4.414 10.670 1.00 0.00 C ATOM 698 C ASP A 51 18.683 3.339 9.914 1.00 0.00 C ATOM 699 O ASP A 51 19.249 2.415 9.364 1.00 0.00 O ATOM 700 CB ASP A 51 20.421 3.747 11.661 1.00 0.00 C ATOM 701 CG ASP A 51 21.795 4.410 11.573 1.00 0.00 C ATOM 702 OD1 ASP A 51 21.878 5.482 10.997 1.00 0.00 O ATOM 703 OD2 ASP A 51 22.744 3.835 12.083 1.00 0.00 O ATOM 0 H ASP A 51 18.392 5.060 12.397 1.00 0.00 H new ATOM 0 HA ASP A 51 20.036 5.012 9.959 1.00 0.00 H new ATOM 0 HB2 ASP A 51 20.029 3.833 12.674 1.00 0.00 H new ATOM 0 HB3 ASP A 51 20.505 2.683 11.441 1.00 0.00 H new ATOM 708 N MET A 52 17.383 3.450 9.882 1.00 0.00 N ATOM 709 CA MET A 52 16.566 2.434 9.163 1.00 0.00 C ATOM 710 C MET A 52 16.400 2.853 7.699 1.00 0.00 C ATOM 711 O MET A 52 16.583 4.006 7.363 1.00 0.00 O ATOM 712 CB MET A 52 15.190 2.332 9.823 1.00 0.00 C ATOM 713 CG MET A 52 14.584 3.730 9.953 1.00 0.00 C ATOM 714 SD MET A 52 14.432 4.162 11.703 1.00 0.00 S ATOM 715 CE MET A 52 13.009 3.106 12.072 1.00 0.00 C ATOM 0 H MET A 52 16.852 4.201 10.323 1.00 0.00 H new ATOM 0 HA MET A 52 17.066 1.466 9.208 1.00 0.00 H new ATOM 0 HB2 MET A 52 14.536 1.694 9.229 1.00 0.00 H new ATOM 0 HB3 MET A 52 15.279 1.870 10.806 1.00 0.00 H new ATOM 0 HG2 MET A 52 15.212 4.459 9.441 1.00 0.00 H new ATOM 0 HG3 MET A 52 13.605 3.760 9.474 1.00 0.00 H new ATOM 0 HE1 MET A 52 12.198 3.715 12.472 1.00 0.00 H new ATOM 0 HE2 MET A 52 12.676 2.612 11.159 1.00 0.00 H new ATOM 0 HE3 MET A 52 13.295 2.354 12.808 1.00 0.00 H new ATOM 725 N PRO A 53 16.055 1.899 6.872 1.00 0.00 N ATOM 726 CA PRO A 53 15.850 2.132 5.432 1.00 0.00 C ATOM 727 C PRO A 53 14.491 2.795 5.185 1.00 0.00 C ATOM 728 O PRO A 53 13.768 3.113 6.107 1.00 0.00 O ATOM 729 CB PRO A 53 15.889 0.723 4.832 1.00 0.00 C ATOM 730 CG PRO A 53 15.548 -0.251 5.984 1.00 0.00 C ATOM 731 CD PRO A 53 15.835 0.501 7.297 1.00 0.00 C ATOM 0 HA PRO A 53 16.595 2.797 4.994 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.171 0.628 4.017 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.873 0.505 4.417 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.504 -0.559 5.934 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.151 -1.157 5.917 1.00 0.00 H new ATOM 0 HD2 PRO A 53 14.999 0.423 7.992 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.711 0.096 7.805 1.00 0.00 H new ATOM 739 N ASP A 54 14.139 3.004 3.946 1.00 0.00 N ATOM 740 CA ASP A 54 12.828 3.645 3.643 1.00 0.00 C ATOM 741 C ASP A 54 11.852 2.585 3.128 1.00 0.00 C ATOM 742 O ASP A 54 12.177 1.796 2.264 1.00 0.00 O ATOM 743 CB ASP A 54 13.023 4.724 2.574 1.00 0.00 C ATOM 744 CG ASP A 54 14.166 5.651 2.989 1.00 0.00 C ATOM 745 OD1 ASP A 54 13.896 6.625 3.671 1.00 0.00 O ATOM 746 OD2 ASP A 54 15.294 5.372 2.617 1.00 0.00 O ATOM 0 H ASP A 54 14.702 2.759 3.131 1.00 0.00 H new ATOM 0 HA ASP A 54 12.426 4.100 4.548 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.246 4.262 1.612 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.104 5.296 2.448 1.00 0.00 H new ATOM 751 N ASP A 55 10.655 2.562 3.650 1.00 0.00 N ATOM 752 CA ASP A 55 9.660 1.554 3.188 1.00 0.00 C ATOM 753 C ASP A 55 9.150 1.947 1.800 1.00 0.00 C ATOM 754 O ASP A 55 9.005 3.114 1.491 1.00 0.00 O ATOM 755 CB ASP A 55 8.486 1.503 4.169 1.00 0.00 C ATOM 756 CG ASP A 55 7.646 0.253 3.896 1.00 0.00 C ATOM 757 OD1 ASP A 55 8.074 -0.821 4.287 1.00 0.00 O ATOM 758 OD2 ASP A 55 6.590 0.391 3.302 1.00 0.00 O ATOM 0 H ASP A 55 10.324 3.198 4.376 1.00 0.00 H new ATOM 0 HA ASP A 55 10.132 0.572 3.140 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.856 1.489 5.194 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.871 2.397 4.064 1.00 0.00 H new ATOM 763 N ARG A 56 8.885 0.987 0.959 1.00 0.00 N ATOM 764 CA ARG A 56 8.397 1.320 -0.407 1.00 0.00 C ATOM 765 C ARG A 56 6.976 0.783 -0.604 1.00 0.00 C ATOM 766 O ARG A 56 6.589 -0.217 -0.031 1.00 0.00 O ATOM 767 CB ARG A 56 9.327 0.693 -1.447 1.00 0.00 C ATOM 768 CG ARG A 56 10.617 1.510 -1.538 1.00 0.00 C ATOM 769 CD ARG A 56 10.951 1.776 -3.007 1.00 0.00 C ATOM 770 NE ARG A 56 12.337 2.311 -3.115 1.00 0.00 N ATOM 771 CZ ARG A 56 13.014 2.146 -4.218 1.00 0.00 C ATOM 772 NH1 ARG A 56 12.390 1.878 -5.332 1.00 0.00 N ATOM 773 NH2 ARG A 56 14.316 2.249 -4.207 1.00 0.00 N ATOM 0 H ARG A 56 8.985 -0.009 1.157 1.00 0.00 H new ATOM 0 HA ARG A 56 8.388 2.403 -0.527 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.555 -0.337 -1.172 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.834 0.662 -2.419 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.501 2.453 -1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.435 0.972 -1.060 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.860 0.856 -3.584 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.242 2.488 -3.429 1.00 0.00 H new ATOM 0 HE ARG A 56 12.756 2.806 -2.328 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.373 1.798 -5.340 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.919 1.749 -6.195 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.804 2.458 -3.336 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.845 2.120 -5.069 1.00 0.00 H new ATOM 787 N CYS A 57 6.201 1.449 -1.414 1.00 0.00 N ATOM 788 CA CYS A 57 4.802 1.004 -1.668 1.00 0.00 C ATOM 789 C CYS A 57 4.809 -0.385 -2.296 1.00 0.00 C ATOM 790 O CYS A 57 5.692 -0.724 -3.060 1.00 0.00 O ATOM 791 CB CYS A 57 4.134 1.974 -2.639 1.00 0.00 C ATOM 792 SG CYS A 57 2.826 2.881 -1.790 1.00 0.00 S ATOM 0 H CYS A 57 6.480 2.292 -1.916 1.00 0.00 H new ATOM 0 HA CYS A 57 4.258 0.979 -0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.872 2.670 -3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 57 3.720 1.428 -3.486 1.00 0.00 H new ATOM 797 N THR A 58 3.819 -1.184 -1.988 1.00 0.00 N ATOM 798 CA THR A 58 3.749 -2.554 -2.569 1.00 0.00 C ATOM 799 C THR A 58 3.002 -2.506 -3.902 1.00 0.00 C ATOM 800 O THR A 58 3.075 -3.419 -4.700 1.00 0.00 O ATOM 801 CB THR A 58 3.007 -3.483 -1.604 1.00 0.00 C ATOM 802 OG1 THR A 58 1.952 -2.768 -0.975 1.00 0.00 O ATOM 803 CG2 THR A 58 3.981 -4.000 -0.542 1.00 0.00 C ATOM 0 H THR A 58 3.055 -0.943 -1.357 1.00 0.00 H new ATOM 0 HA THR A 58 4.759 -2.930 -2.731 1.00 0.00 H new ATOM 0 HB THR A 58 2.594 -4.326 -2.157 1.00 0.00 H new ATOM 0 HG1 THR A 58 2.301 -2.291 -0.193 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.453 -4.661 0.145 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.789 -4.549 -1.026 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.396 -3.158 0.012 1.00 0.00 H new ATOM 811 N GLY A 59 2.282 -1.446 -4.152 1.00 0.00 N ATOM 812 CA GLY A 59 1.530 -1.344 -5.433 1.00 0.00 C ATOM 813 C GLY A 59 0.198 -2.088 -5.302 1.00 0.00 C ATOM 814 O GLY A 59 -0.661 -2.000 -6.157 1.00 0.00 O ATOM 0 H GLY A 59 2.183 -0.648 -3.525 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.352 -0.298 -5.680 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.118 -1.768 -6.247 1.00 0.00 H new ATOM 818 N GLN A 60 0.020 -2.819 -4.236 1.00 0.00 N ATOM 819 CA GLN A 60 -1.254 -3.569 -4.047 1.00 0.00 C ATOM 820 C GLN A 60 -1.873 -3.193 -2.700 1.00 0.00 C ATOM 821 O GLN A 60 -2.983 -3.577 -2.389 1.00 0.00 O ATOM 822 CB GLN A 60 -0.967 -5.071 -4.066 1.00 0.00 C ATOM 823 CG GLN A 60 -0.623 -5.513 -5.488 1.00 0.00 C ATOM 824 CD GLN A 60 -1.169 -6.921 -5.728 1.00 0.00 C ATOM 825 OE1 GLN A 60 -1.759 -7.514 -4.848 1.00 0.00 O ATOM 826 NE2 GLN A 60 -0.997 -7.486 -6.891 1.00 0.00 N ATOM 0 H GLN A 60 0.703 -2.929 -3.486 1.00 0.00 H new ATOM 0 HA GLN A 60 -1.945 -3.316 -4.851 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -0.141 -5.301 -3.394 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -1.835 -5.621 -3.704 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -1.050 -4.817 -6.210 1.00 0.00 H new ATOM 0 HG3 GLN A 60 0.457 -5.500 -5.633 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -0.502 -6.989 -7.631 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -1.358 -8.425 -7.060 1.00 0.00 H new ATOM 835 N SER A 61 -1.166 -2.449 -1.895 1.00 0.00 N ATOM 836 CA SER A 61 -1.721 -2.060 -0.566 1.00 0.00 C ATOM 837 C SER A 61 -2.227 -0.616 -0.622 1.00 0.00 C ATOM 838 O SER A 61 -1.974 0.101 -1.568 1.00 0.00 O ATOM 839 CB SER A 61 -0.628 -2.176 0.496 1.00 0.00 C ATOM 840 OG SER A 61 -0.458 -3.544 0.846 1.00 0.00 O ATOM 0 H SER A 61 -0.231 -2.094 -2.098 1.00 0.00 H new ATOM 0 HA SER A 61 -2.548 -2.723 -0.312 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.308 -1.766 0.117 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.897 -1.594 1.377 1.00 0.00 H new ATOM 0 HG SER A 61 0.243 -3.623 1.526 1.00 0.00 H new ATOM 846 N ALA A 62 -2.937 -0.185 0.385 1.00 0.00 N ATOM 847 CA ALA A 62 -3.456 1.213 0.392 1.00 0.00 C ATOM 848 C ALA A 62 -2.552 2.078 1.264 1.00 0.00 C ATOM 849 O ALA A 62 -2.085 3.120 0.850 1.00 0.00 O ATOM 850 CB ALA A 62 -4.877 1.235 0.957 1.00 0.00 C ATOM 0 H ALA A 62 -3.181 -0.741 1.204 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.469 1.600 -0.627 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -5.252 2.259 0.960 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.524 0.614 0.338 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.869 0.849 1.976 1.00 0.00 H new ATOM 856 N ASP A 63 -2.293 1.653 2.467 1.00 0.00 N ATOM 857 CA ASP A 63 -1.408 2.447 3.360 1.00 0.00 C ATOM 858 C ASP A 63 0.023 1.934 3.215 1.00 0.00 C ATOM 859 O ASP A 63 0.270 0.944 2.555 1.00 0.00 O ATOM 860 CB ASP A 63 -1.868 2.290 4.810 1.00 0.00 C ATOM 861 CG ASP A 63 -3.383 2.484 4.889 1.00 0.00 C ATOM 862 OD1 ASP A 63 -4.084 1.830 4.133 1.00 0.00 O ATOM 863 OD2 ASP A 63 -3.817 3.282 5.703 1.00 0.00 O ATOM 0 H ASP A 63 -2.656 0.790 2.871 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.453 3.501 3.086 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.597 1.302 5.184 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.364 3.020 5.444 1.00 0.00 H new ATOM 868 N CYS A 64 0.969 2.593 3.818 1.00 0.00 N ATOM 869 CA CYS A 64 2.377 2.129 3.701 1.00 0.00 C ATOM 870 C CYS A 64 2.780 1.395 4.977 1.00 0.00 C ATOM 871 O CYS A 64 2.761 1.959 6.053 1.00 0.00 O ATOM 872 CB CYS A 64 3.284 3.331 3.455 1.00 0.00 C ATOM 873 SG CYS A 64 5.007 2.787 3.352 1.00 0.00 S ATOM 0 H CYS A 64 0.830 3.430 4.385 1.00 0.00 H new ATOM 0 HA CYS A 64 2.475 1.440 2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.996 3.833 2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.169 4.056 4.261 1.00 0.00 H new ATOM 878 N PRO A 65 3.111 0.140 4.812 1.00 0.00 N ATOM 879 CA PRO A 65 3.499 -0.731 5.926 1.00 0.00 C ATOM 880 C PRO A 65 4.964 -0.510 6.313 1.00 0.00 C ATOM 881 O PRO A 65 5.699 0.185 5.639 1.00 0.00 O ATOM 882 CB PRO A 65 3.295 -2.134 5.358 1.00 0.00 C ATOM 883 CG PRO A 65 3.352 -2.012 3.820 1.00 0.00 C ATOM 884 CD PRO A 65 3.133 -0.530 3.491 1.00 0.00 C ATOM 0 HA PRO A 65 2.923 -0.545 6.832 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.068 -2.812 5.720 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.336 -2.543 5.677 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.314 -2.356 3.439 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.585 -2.630 3.353 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.932 -0.140 2.861 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.198 -0.376 2.952 1.00 0.00 H new ATOM 892 N ARG A 66 5.390 -1.103 7.393 1.00 0.00 N ATOM 893 CA ARG A 66 6.804 -0.940 7.830 1.00 0.00 C ATOM 894 C ARG A 66 7.623 -2.139 7.345 1.00 0.00 C ATOM 895 O ARG A 66 7.191 -2.891 6.495 1.00 0.00 O ATOM 896 CB ARG A 66 6.857 -0.868 9.359 1.00 0.00 C ATOM 897 CG ARG A 66 5.936 0.250 9.850 1.00 0.00 C ATOM 898 CD ARG A 66 5.539 -0.017 11.303 1.00 0.00 C ATOM 899 NE ARG A 66 4.791 1.155 11.838 1.00 0.00 N ATOM 900 CZ ARG A 66 3.847 0.978 12.723 1.00 0.00 C ATOM 901 NH1 ARG A 66 4.149 0.580 13.928 1.00 0.00 N ATOM 902 NH2 ARG A 66 2.602 1.197 12.401 1.00 0.00 N ATOM 0 H ARG A 66 4.817 -1.696 7.994 1.00 0.00 H new ATOM 0 HA ARG A 66 7.216 -0.023 7.409 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.550 -1.821 9.789 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.879 -0.683 9.690 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.441 1.213 9.771 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.046 0.304 9.223 1.00 0.00 H new ATOM 0 HD2 ARG A 66 4.922 -0.914 11.364 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.428 -0.200 11.906 1.00 0.00 H new ATOM 0 HE ARG A 66 5.016 2.095 11.513 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.122 0.407 14.179 1.00 0.00 H new ATOM 0 HH12 ARG A 66 3.412 0.442 14.619 1.00 0.00 H new ATOM 0 HH21 ARG A 66 2.366 1.506 11.458 1.00 0.00 H new ATOM 0 HH22 ARG A 66 1.865 1.059 13.092 1.00 0.00 H new