USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 489 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 43 GLN : amide:sc= -1.22 K(o=-2.4,f=-4.8) USER MOD Set 1.2: A 44 ASN : amide:sc= -1.23 X(o=-2.4,f=-2.7) USER MOD Single : A 1 VAL N :NH3+ 159:sc= -0.102 (180deg=-0.502) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0463) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -2.71 X(o=-2.7,f=-2.8) USER MOD Single : A 23 ASN : amide:sc= -2.89 K(o=-2.9,f=-7.3!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.385 X(o=-0.38,f=-0.096) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -113:sc= -1.05 (180deg=-2.56!) USER MOD Single : A 40 TYR OH : rot 70:sc= -2.33 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-2.3) USER MOD Single : A 49 LYS NZ :NH3+ -152:sc= -0.274 (180deg=-1.25) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -110:sc= -0.473 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc=-0.00116 X(o=-0.0012,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.600 -4.412 4.708 1.00 41.55 N ATOM 2 CA VAL A 1 -2.247 -3.783 5.853 1.00 33.40 C ATOM 3 C VAL A 1 -3.473 -4.575 6.294 1.00 72.21 C ATOM 4 O VAL A 1 -4.075 -5.318 5.518 1.00 13.11 O ATOM 5 CB VAL A 1 -2.671 -2.337 5.535 1.00 70.21 C ATOM 6 CG1 VAL A 1 -1.471 -1.404 5.591 1.00 62.42 C ATOM 7 CG2 VAL A 1 -3.348 -2.268 4.174 1.00 4.22 C ATOM 0 H1 VAL A 1 -1.014 -3.710 4.211 1.00 41.55 H new ATOM 0 H2 VAL A 1 -0.999 -5.195 5.036 1.00 41.55 H new ATOM 0 H3 VAL A 1 -2.324 -4.780 4.059 1.00 41.55 H new ATOM 0 HA VAL A 1 -1.516 -3.769 6.661 1.00 33.40 H new ATOM 0 HB VAL A 1 -3.388 -2.013 6.289 1.00 70.21 H new ATOM 0 HG11 VAL A 1 -1.790 -0.387 5.364 1.00 62.42 H new ATOM 0 HG12 VAL A 1 -1.034 -1.433 6.589 1.00 62.42 H new ATOM 0 HG13 VAL A 1 -0.728 -1.723 4.860 1.00 62.42 H new ATOM 0 HG21 VAL A 1 -3.641 -1.239 3.965 1.00 4.22 H new ATOM 0 HG22 VAL A 1 -2.655 -2.611 3.405 1.00 4.22 H new ATOM 0 HG23 VAL A 1 -4.233 -2.904 4.175 1.00 4.22 H new ATOM 17 N PRO A 2 -3.854 -4.414 7.570 1.00 61.51 N ATOM 18 CA PRO A 2 -5.013 -5.105 8.143 1.00 24.53 C ATOM 19 C PRO A 2 -6.332 -4.588 7.582 1.00 75.12 C ATOM 20 O PRO A 2 -6.619 -3.393 7.644 1.00 13.54 O ATOM 21 CB PRO A 2 -4.908 -4.793 9.638 1.00 12.41 C ATOM 22 CG PRO A 2 -4.146 -3.514 9.705 1.00 32.22 C ATOM 23 CD PRO A 2 -3.183 -3.545 8.551 1.00 21.30 C ATOM 0 HA PRO A 2 -5.006 -6.171 7.914 1.00 24.53 H new ATOM 0 HB2 PRO A 2 -5.894 -4.691 10.091 1.00 12.41 H new ATOM 0 HB3 PRO A 2 -4.392 -5.590 10.174 1.00 12.41 H new ATOM 0 HG2 PRO A 2 -4.815 -2.657 9.632 1.00 32.22 H new ATOM 0 HG3 PRO A 2 -3.616 -3.425 10.653 1.00 32.22 H new ATOM 0 HD2 PRO A 2 -3.005 -2.548 8.149 1.00 21.30 H new ATOM 0 HD3 PRO A 2 -2.214 -3.947 8.847 1.00 21.30 H new ATOM 31 N VAL A 3 -7.133 -5.496 7.033 1.00 34.11 N ATOM 32 CA VAL A 3 -8.424 -5.131 6.462 1.00 73.43 C ATOM 33 C VAL A 3 -9.391 -6.310 6.491 1.00 11.23 C ATOM 34 O VAL A 3 -9.699 -6.900 5.457 1.00 52.33 O ATOM 35 CB VAL A 3 -8.276 -4.639 5.010 1.00 74.23 C ATOM 36 CG1 VAL A 3 -8.032 -3.138 4.977 1.00 63.32 C ATOM 37 CG2 VAL A 3 -7.154 -5.386 4.306 1.00 24.41 C ATOM 0 H VAL A 3 -6.910 -6.490 6.972 1.00 34.11 H new ATOM 0 HA VAL A 3 -8.823 -4.322 7.074 1.00 73.43 H new ATOM 0 HB VAL A 3 -9.206 -4.843 4.479 1.00 74.23 H new ATOM 0 HG11 VAL A 3 -7.930 -2.809 3.943 1.00 63.32 H new ATOM 0 HG12 VAL A 3 -8.873 -2.622 5.441 1.00 63.32 H new ATOM 0 HG13 VAL A 3 -7.118 -2.906 5.524 1.00 63.32 H new ATOM 0 HG21 VAL A 3 -7.064 -5.025 3.281 1.00 24.41 H new ATOM 0 HG22 VAL A 3 -6.216 -5.216 4.834 1.00 24.41 H new ATOM 0 HG23 VAL A 3 -7.377 -6.453 4.297 1.00 24.41 H new ATOM 47 N GLY A 4 -9.868 -6.648 7.686 1.00 45.41 N ATOM 48 CA GLY A 4 -10.795 -7.754 7.829 1.00 73.45 C ATOM 49 C GLY A 4 -12.239 -7.328 7.648 1.00 43.11 C ATOM 50 O GLY A 4 -13.097 -7.655 8.467 1.00 21.33 O ATOM 0 H GLY A 4 -9.628 -6.175 8.557 1.00 45.41 H new ATOM 0 HA2 GLY A 4 -10.552 -8.524 7.097 1.00 73.45 H new ATOM 0 HA3 GLY A 4 -10.672 -8.202 8.815 1.00 73.45 H new ATOM 54 N SER A 5 -12.507 -6.594 6.573 1.00 51.22 N ATOM 55 CA SER A 5 -13.856 -6.117 6.290 1.00 2.12 C ATOM 56 C SER A 5 -14.382 -5.262 7.439 1.00 21.33 C ATOM 57 O SER A 5 -15.591 -5.105 7.608 1.00 73.25 O ATOM 58 CB SER A 5 -14.797 -7.298 6.046 1.00 24.41 C ATOM 59 OG SER A 5 -15.725 -7.007 5.016 1.00 42.12 O ATOM 0 H SER A 5 -11.808 -6.317 5.884 1.00 51.22 H new ATOM 0 HA SER A 5 -13.816 -5.502 5.391 1.00 2.12 H new ATOM 0 HB2 SER A 5 -14.216 -8.180 5.778 1.00 24.41 H new ATOM 0 HB3 SER A 5 -15.332 -7.536 6.965 1.00 24.41 H new ATOM 0 HG SER A 5 -16.314 -7.778 4.879 1.00 42.12 H new ATOM 65 N ASP A 6 -13.465 -4.713 8.227 1.00 5.33 N ATOM 66 CA ASP A 6 -13.834 -3.873 9.361 1.00 51.23 C ATOM 67 C ASP A 6 -13.380 -2.433 9.141 1.00 24.24 C ATOM 68 O ASP A 6 -13.919 -1.502 9.741 1.00 63.42 O ATOM 69 CB ASP A 6 -13.224 -4.423 10.651 1.00 44.52 C ATOM 70 CG ASP A 6 -14.090 -5.488 11.293 1.00 21.01 C ATOM 71 OD1 ASP A 6 -14.297 -6.545 10.661 1.00 21.42 O ATOM 72 OD2 ASP A 6 -14.560 -5.265 12.428 1.00 30.11 O ATOM 0 H ASP A 6 -12.460 -4.834 8.102 1.00 5.33 H new ATOM 0 HA ASP A 6 -14.920 -3.882 9.450 1.00 51.23 H new ATOM 0 HB2 ASP A 6 -12.240 -4.840 10.435 1.00 44.52 H new ATOM 0 HB3 ASP A 6 -13.076 -3.606 11.357 1.00 44.52 H new ATOM 77 N CYS A 7 -12.384 -2.257 8.279 1.00 22.43 N ATOM 78 CA CYS A 7 -11.855 -0.932 7.981 1.00 23.12 C ATOM 79 C CYS A 7 -11.084 -0.938 6.664 1.00 3.33 C ATOM 80 O CYS A 7 -10.464 -1.937 6.301 1.00 11.23 O ATOM 81 CB CYS A 7 -10.945 -0.456 9.115 1.00 22.35 C ATOM 82 SG CYS A 7 -10.606 1.334 9.096 1.00 61.52 S ATOM 0 H CYS A 7 -11.927 -3.016 7.774 1.00 22.43 H new ATOM 0 HA CYS A 7 -12.696 -0.245 7.887 1.00 23.12 H new ATOM 0 HB2 CYS A 7 -11.404 -0.718 10.069 1.00 22.35 H new ATOM 0 HB3 CYS A 7 -9.999 -0.995 9.058 1.00 22.35 H new ATOM 87 N GLU A 8 -11.127 0.186 5.955 1.00 75.55 N ATOM 88 CA GLU A 8 -10.434 0.309 4.678 1.00 5.20 C ATOM 89 C GLU A 8 -9.511 1.525 4.676 1.00 72.13 C ATOM 90 O GLU A 8 -9.838 2.585 5.210 1.00 30.34 O ATOM 91 CB GLU A 8 -11.442 0.418 3.532 1.00 11.35 C ATOM 92 CG GLU A 8 -12.309 1.664 3.601 1.00 0.23 C ATOM 93 CD GLU A 8 -13.607 1.515 2.832 1.00 71.01 C ATOM 94 OE1 GLU A 8 -14.508 0.802 3.322 1.00 1.11 O ATOM 95 OE2 GLU A 8 -13.722 2.110 1.740 1.00 12.23 O ATOM 0 H GLU A 8 -11.634 1.023 6.243 1.00 75.55 H new ATOM 0 HA GLU A 8 -9.829 -0.586 4.535 1.00 5.20 H new ATOM 0 HB2 GLU A 8 -10.904 0.412 2.584 1.00 11.35 H new ATOM 0 HB3 GLU A 8 -12.085 -0.462 3.539 1.00 11.35 H new ATOM 0 HG2 GLU A 8 -12.533 1.889 4.644 1.00 0.23 H new ATOM 0 HG3 GLU A 8 -11.751 2.512 3.204 1.00 0.23 H new ATOM 102 N PRO A 9 -8.330 1.369 4.060 1.00 3.51 N ATOM 103 CA PRO A 9 -7.335 2.443 3.973 1.00 73.02 C ATOM 104 C PRO A 9 -7.780 3.571 3.048 1.00 63.01 C ATOM 105 O PRO A 9 -7.763 3.429 1.825 1.00 23.41 O ATOM 106 CB PRO A 9 -6.102 1.738 3.402 1.00 1.45 C ATOM 107 CG PRO A 9 -6.645 0.571 2.653 1.00 51.21 C ATOM 108 CD PRO A 9 -7.874 0.134 3.401 1.00 21.13 C ATOM 0 HA PRO A 9 -7.162 2.919 4.938 1.00 73.02 H new ATOM 0 HB2 PRO A 9 -5.536 2.400 2.747 1.00 1.45 H new ATOM 0 HB3 PRO A 9 -5.426 1.419 4.195 1.00 1.45 H new ATOM 0 HG2 PRO A 9 -6.890 0.846 1.627 1.00 51.21 H new ATOM 0 HG3 PRO A 9 -5.913 -0.235 2.601 1.00 51.21 H new ATOM 0 HD2 PRO A 9 -8.633 -0.266 2.728 1.00 21.13 H new ATOM 0 HD3 PRO A 9 -7.646 -0.648 4.126 1.00 21.13 H new ATOM 116 N LYS A 10 -8.177 4.693 3.639 1.00 21.30 N ATOM 117 CA LYS A 10 -8.624 5.847 2.869 1.00 54.02 C ATOM 118 C LYS A 10 -8.154 7.147 3.513 1.00 21.14 C ATOM 119 O LYS A 10 -8.604 8.233 3.145 1.00 21.23 O ATOM 120 CB LYS A 10 -10.150 5.847 2.751 1.00 73.10 C ATOM 121 CG LYS A 10 -10.656 6.328 1.402 1.00 72.20 C ATOM 122 CD LYS A 10 -12.147 6.079 1.244 1.00 1.05 C ATOM 123 CE LYS A 10 -12.710 6.814 0.038 1.00 52.11 C ATOM 124 NZ LYS A 10 -12.021 6.421 -1.222 1.00 50.24 N ATOM 0 H LYS A 10 -8.198 4.827 4.650 1.00 21.30 H new ATOM 0 HA LYS A 10 -8.188 5.778 1.872 1.00 54.02 H new ATOM 0 HB2 LYS A 10 -10.520 4.837 2.929 1.00 73.10 H new ATOM 0 HB3 LYS A 10 -10.566 6.482 3.533 1.00 73.10 H new ATOM 0 HG2 LYS A 10 -10.451 7.393 1.294 1.00 72.20 H new ATOM 0 HG3 LYS A 10 -10.115 5.817 0.606 1.00 72.20 H new ATOM 0 HD2 LYS A 10 -12.329 5.010 1.137 1.00 1.05 H new ATOM 0 HD3 LYS A 10 -12.668 6.403 2.145 1.00 1.05 H new ATOM 0 HE2 LYS A 10 -13.776 6.604 -0.050 1.00 52.11 H new ATOM 0 HE3 LYS A 10 -12.608 7.889 0.188 1.00 52.11 H new ATOM 0 HZ1 LYS A 10 -12.529 6.824 -2.035 1.00 50.24 H new ATOM 0 HZ2 LYS A 10 -11.045 6.780 -1.211 1.00 50.24 H new ATOM 0 HZ3 LYS A 10 -12.007 5.384 -1.301 1.00 50.24 H new ATOM 138 N LEU A 11 -7.246 7.030 4.476 1.00 65.34 N ATOM 139 CA LEU A 11 -6.712 8.196 5.171 1.00 54.23 C ATOM 140 C LEU A 11 -5.722 7.779 6.254 1.00 53.44 C ATOM 141 O LEU A 11 -6.097 7.584 7.410 1.00 4.33 O ATOM 142 CB LEU A 11 -7.850 9.010 5.790 1.00 72.32 C ATOM 143 CG LEU A 11 -8.184 10.332 5.098 1.00 4.00 C ATOM 144 CD1 LEU A 11 -9.682 10.450 4.865 1.00 62.41 C ATOM 145 CD2 LEU A 11 -7.676 11.507 5.921 1.00 51.21 C ATOM 0 H LEU A 11 -6.864 6.139 4.793 1.00 65.34 H new ATOM 0 HA LEU A 11 -6.186 8.813 4.443 1.00 54.23 H new ATOM 0 HB2 LEU A 11 -8.748 8.392 5.801 1.00 72.32 H new ATOM 0 HB3 LEU A 11 -7.596 9.221 6.829 1.00 72.32 H new ATOM 0 HG LEU A 11 -7.685 10.349 4.129 1.00 4.00 H new ATOM 0 HD11 LEU A 11 -9.900 11.397 4.372 1.00 62.41 H new ATOM 0 HD12 LEU A 11 -10.018 9.627 4.235 1.00 62.41 H new ATOM 0 HD13 LEU A 11 -10.203 10.411 5.822 1.00 62.41 H new ATOM 0 HD21 LEU A 11 -7.922 12.440 5.414 1.00 51.21 H new ATOM 0 HD22 LEU A 11 -8.147 11.493 6.904 1.00 51.21 H new ATOM 0 HD23 LEU A 11 -6.595 11.431 6.035 1.00 51.21 H new ATOM 157 N CYS A 12 -4.457 7.647 5.871 1.00 24.43 N ATOM 158 CA CYS A 12 -3.411 7.255 6.809 1.00 72.01 C ATOM 159 C CYS A 12 -2.029 7.584 6.251 1.00 33.13 C ATOM 160 O CYS A 12 -1.897 8.029 5.111 1.00 41.32 O ATOM 161 CB CYS A 12 -3.507 5.759 7.116 1.00 45.21 C ATOM 162 SG CYS A 12 -3.472 4.693 5.639 1.00 41.30 S ATOM 0 H CYS A 12 -4.131 7.806 4.918 1.00 24.43 H new ATOM 0 HA CYS A 12 -3.554 7.818 7.731 1.00 72.01 H new ATOM 0 HB2 CYS A 12 -2.682 5.480 7.772 1.00 45.21 H new ATOM 0 HB3 CYS A 12 -4.429 5.570 7.665 1.00 45.21 H new ATOM 167 N THR A 13 -1.001 7.361 7.064 1.00 41.11 N ATOM 168 CA THR A 13 0.371 7.634 6.653 1.00 14.04 C ATOM 169 C THR A 13 1.249 6.399 6.814 1.00 31.53 C ATOM 170 O THR A 13 1.087 5.629 7.761 1.00 55.20 O ATOM 171 CB THR A 13 0.980 8.792 7.465 1.00 1.44 C ATOM 172 OG1 THR A 13 0.098 9.161 8.531 1.00 14.21 O ATOM 173 CG2 THR A 13 1.241 9.999 6.576 1.00 73.53 C ATOM 0 H THR A 13 -1.092 6.992 8.011 1.00 41.11 H new ATOM 0 HA THR A 13 0.336 7.917 5.601 1.00 14.04 H new ATOM 0 HB THR A 13 1.930 8.454 7.880 1.00 1.44 H new ATOM 0 HG1 THR A 13 0.494 9.897 9.043 1.00 14.21 H new ATOM 0 HG21 THR A 13 1.671 10.804 7.172 1.00 73.53 H new ATOM 0 HG22 THR A 13 1.936 9.723 5.783 1.00 73.53 H new ATOM 0 HG23 THR A 13 0.303 10.336 6.135 1.00 73.53 H new ATOM 181 N MET A 14 2.180 6.215 5.884 1.00 60.11 N ATOM 182 CA MET A 14 3.086 5.073 5.925 1.00 73.43 C ATOM 183 C MET A 14 4.167 5.274 6.981 1.00 25.01 C ATOM 184 O MET A 14 4.266 6.341 7.587 1.00 51.44 O ATOM 185 CB MET A 14 3.729 4.856 4.554 1.00 62.42 C ATOM 186 CG MET A 14 4.809 5.873 4.221 1.00 33.14 C ATOM 187 SD MET A 14 6.468 5.168 4.275 1.00 15.12 S ATOM 188 CE MET A 14 7.229 5.988 2.877 1.00 62.12 C ATOM 0 H MET A 14 2.327 6.842 5.093 1.00 60.11 H new ATOM 0 HA MET A 14 2.505 4.189 6.190 1.00 73.43 H new ATOM 0 HB2 MET A 14 4.160 3.856 4.518 1.00 62.42 H new ATOM 0 HB3 MET A 14 2.955 4.897 3.788 1.00 62.42 H new ATOM 0 HG2 MET A 14 4.624 6.281 3.227 1.00 33.14 H new ATOM 0 HG3 MET A 14 4.749 6.704 4.923 1.00 33.14 H new ATOM 0 HE1 MET A 14 8.262 5.655 2.778 1.00 62.12 H new ATOM 0 HE2 MET A 14 6.680 5.742 1.968 1.00 62.12 H new ATOM 0 HE3 MET A 14 7.208 7.067 3.033 1.00 62.12 H new ATOM 198 N ASP A 15 4.976 4.242 7.197 1.00 1.43 N ATOM 199 CA ASP A 15 6.051 4.307 8.180 1.00 24.23 C ATOM 200 C ASP A 15 6.828 2.995 8.222 1.00 24.34 C ATOM 201 O ASP A 15 6.522 2.055 7.487 1.00 40.43 O ATOM 202 CB ASP A 15 5.486 4.624 9.566 1.00 63.12 C ATOM 203 CG ASP A 15 6.303 5.670 10.299 1.00 40.04 C ATOM 204 OD1 ASP A 15 7.485 5.399 10.595 1.00 63.33 O ATOM 205 OD2 ASP A 15 5.760 6.760 10.577 1.00 73.22 O ATOM 0 H ASP A 15 4.908 3.351 6.705 1.00 1.43 H new ATOM 0 HA ASP A 15 6.733 5.104 7.884 1.00 24.23 H new ATOM 0 HB2 ASP A 15 4.459 4.975 9.465 1.00 63.12 H new ATOM 0 HB3 ASP A 15 5.454 3.710 10.160 1.00 63.12 H new ATOM 210 N LEU A 16 7.836 2.937 9.087 1.00 55.13 N ATOM 211 CA LEU A 16 8.658 1.740 9.224 1.00 0.14 C ATOM 212 C LEU A 16 8.576 1.183 10.642 1.00 51.10 C ATOM 213 O LEU A 16 9.593 0.844 11.247 1.00 1.32 O ATOM 214 CB LEU A 16 10.113 2.054 8.871 1.00 71.31 C ATOM 215 CG LEU A 16 10.946 0.880 8.354 1.00 0.22 C ATOM 216 CD1 LEU A 16 10.839 0.775 6.841 1.00 41.12 C ATOM 217 CD2 LEU A 16 12.400 1.030 8.779 1.00 54.32 C ATOM 0 H LEU A 16 8.103 3.705 9.703 1.00 55.13 H new ATOM 0 HA LEU A 16 8.277 0.986 8.534 1.00 0.14 H new ATOM 0 HB2 LEU A 16 10.121 2.840 8.116 1.00 71.31 H new ATOM 0 HB3 LEU A 16 10.602 2.458 9.757 1.00 71.31 H new ATOM 0 HG LEU A 16 10.554 -0.039 8.790 1.00 0.22 H new ATOM 0 HD11 LEU A 16 11.438 -0.066 6.491 1.00 41.12 H new ATOM 0 HD12 LEU A 16 9.797 0.620 6.560 1.00 41.12 H new ATOM 0 HD13 LEU A 16 11.205 1.695 6.386 1.00 41.12 H new ATOM 0 HD21 LEU A 16 12.978 0.186 8.403 1.00 54.32 H new ATOM 0 HD22 LEU A 16 12.804 1.957 8.372 1.00 54.32 H new ATOM 0 HD23 LEU A 16 12.460 1.055 9.867 1.00 54.32 H new ATOM 229 N VAL A 17 7.358 1.089 11.166 1.00 73.13 N ATOM 230 CA VAL A 17 7.142 0.570 12.511 1.00 71.41 C ATOM 231 C VAL A 17 6.260 -0.674 12.485 1.00 12.51 C ATOM 232 O VAL A 17 5.046 -0.608 12.683 1.00 64.31 O ATOM 233 CB VAL A 17 6.493 1.627 13.423 1.00 1.24 C ATOM 234 CG1 VAL A 17 6.444 1.134 14.862 1.00 41.25 C ATOM 235 CG2 VAL A 17 7.246 2.946 13.329 1.00 74.14 C ATOM 0 H VAL A 17 6.506 1.366 10.679 1.00 73.13 H new ATOM 0 HA VAL A 17 8.122 0.309 12.911 1.00 71.41 H new ATOM 0 HB VAL A 17 5.470 1.793 13.086 1.00 1.24 H new ATOM 0 HG11 VAL A 17 5.982 1.894 15.492 1.00 41.25 H new ATOM 0 HG12 VAL A 17 5.858 0.216 14.912 1.00 41.25 H new ATOM 0 HG13 VAL A 17 7.457 0.938 15.214 1.00 41.25 H new ATOM 0 HG21 VAL A 17 6.774 3.682 13.980 1.00 74.14 H new ATOM 0 HG22 VAL A 17 8.280 2.797 13.640 1.00 74.14 H new ATOM 0 HG23 VAL A 17 7.224 3.305 12.300 1.00 74.14 H new ATOM 245 N PRO A 18 6.882 -1.835 12.236 1.00 71.41 N ATOM 246 CA PRO A 18 6.173 -3.117 12.179 1.00 15.03 C ATOM 247 C PRO A 18 5.674 -3.565 13.549 1.00 4.22 C ATOM 248 O PRO A 18 6.467 -3.813 14.459 1.00 50.35 O ATOM 249 CB PRO A 18 7.233 -4.087 11.653 1.00 44.32 C ATOM 250 CG PRO A 18 8.534 -3.476 12.047 1.00 52.25 C ATOM 251 CD PRO A 18 8.326 -1.988 11.991 1.00 51.43 C ATOM 0 HA PRO A 18 5.281 -3.061 11.556 1.00 15.03 H new ATOM 0 HB2 PRO A 18 7.113 -5.079 12.089 1.00 44.32 H new ATOM 0 HB3 PRO A 18 7.162 -4.203 10.572 1.00 44.32 H new ATOM 0 HG2 PRO A 18 8.826 -3.792 13.049 1.00 52.25 H new ATOM 0 HG3 PRO A 18 9.331 -3.784 11.370 1.00 52.25 H new ATOM 0 HD2 PRO A 18 8.918 -1.471 12.746 1.00 51.43 H new ATOM 0 HD3 PRO A 18 8.615 -1.578 11.023 1.00 51.43 H new ATOM 259 N HIS A 19 4.357 -3.667 13.690 1.00 34.13 N ATOM 260 CA HIS A 19 3.753 -4.087 14.950 1.00 11.41 C ATOM 261 C HIS A 19 2.773 -5.235 14.727 1.00 3.13 C ATOM 262 O HIS A 19 2.491 -5.612 13.590 1.00 63.44 O ATOM 263 CB HIS A 19 3.036 -2.910 15.613 1.00 74.31 C ATOM 264 CG HIS A 19 3.850 -2.231 16.671 1.00 71.33 C ATOM 265 ND1 HIS A 19 4.195 -2.838 17.860 1.00 13.21 N ATOM 266 CD2 HIS A 19 4.390 -0.991 16.712 1.00 13.33 C ATOM 267 CE1 HIS A 19 4.910 -1.999 18.588 1.00 31.13 C ATOM 268 NE2 HIS A 19 5.043 -0.871 17.914 1.00 20.02 N ATOM 0 H HIS A 19 3.687 -3.465 12.948 1.00 34.13 H new ATOM 0 HA HIS A 19 4.549 -4.435 15.608 1.00 11.41 H new ATOM 0 HB2 HIS A 19 2.769 -2.181 14.848 1.00 74.31 H new ATOM 0 HB3 HIS A 19 2.105 -3.265 16.055 1.00 74.31 H new ATOM 0 HD2 HIS A 19 4.320 -0.236 15.943 1.00 13.33 H new ATOM 0 HE1 HIS A 19 5.317 -2.201 19.568 1.00 31.13 H new ATOM 0 HE2 HIS A 19 5.549 -0.045 18.234 1.00 20.02 H new ATOM 276 N CYS A 20 2.258 -5.787 15.821 1.00 61.35 N ATOM 277 CA CYS A 20 1.311 -6.893 15.746 1.00 62.24 C ATOM 278 C CYS A 20 -0.121 -6.396 15.924 1.00 24.52 C ATOM 279 O CYS A 20 -0.406 -5.600 16.819 1.00 60.40 O ATOM 280 CB CYS A 20 1.635 -7.943 16.811 1.00 42.51 C ATOM 281 SG CYS A 20 3.265 -8.730 16.607 1.00 61.40 S ATOM 0 H CYS A 20 2.481 -5.486 16.770 1.00 61.35 H new ATOM 0 HA CYS A 20 1.399 -7.348 14.759 1.00 62.24 H new ATOM 0 HB2 CYS A 20 1.590 -7.474 17.794 1.00 42.51 H new ATOM 0 HB3 CYS A 20 0.866 -8.715 16.791 1.00 42.51 H new ATOM 286 N PHE A 21 -1.017 -6.872 15.067 1.00 73.34 N ATOM 287 CA PHE A 21 -2.419 -6.477 15.128 1.00 14.45 C ATOM 288 C PHE A 21 -3.334 -7.687 14.964 1.00 1.01 C ATOM 289 O PHE A 21 -2.913 -8.736 14.474 1.00 40.55 O ATOM 290 CB PHE A 21 -2.727 -5.440 14.046 1.00 51.01 C ATOM 291 CG PHE A 21 -1.654 -4.401 13.888 1.00 22.23 C ATOM 292 CD1 PHE A 21 -0.583 -4.617 13.036 1.00 5.33 C ATOM 293 CD2 PHE A 21 -1.716 -3.209 14.592 1.00 73.14 C ATOM 294 CE1 PHE A 21 0.407 -3.663 12.890 1.00 12.31 C ATOM 295 CE2 PHE A 21 -0.730 -2.251 14.449 1.00 30.22 C ATOM 296 CZ PHE A 21 0.332 -2.478 13.596 1.00 24.14 C ATOM 0 H PHE A 21 -0.797 -7.532 14.321 1.00 73.34 H new ATOM 0 HA PHE A 21 -2.603 -6.035 16.107 1.00 14.45 H new ATOM 0 HB2 PHE A 21 -2.869 -5.951 13.094 1.00 51.01 H new ATOM 0 HB3 PHE A 21 -3.668 -4.945 14.286 1.00 51.01 H new ATOM 0 HD1 PHE A 21 -0.521 -5.541 12.480 1.00 5.33 H new ATOM 0 HD2 PHE A 21 -2.545 -3.026 15.260 1.00 73.14 H new ATOM 0 HE1 PHE A 21 1.238 -3.844 12.225 1.00 12.31 H new ATOM 0 HE2 PHE A 21 -0.790 -1.326 15.004 1.00 30.22 H new ATOM 0 HZ PHE A 21 1.103 -1.730 13.481 1.00 24.14 H new ATOM 306 N LEU A 22 -4.587 -7.535 15.378 1.00 1.40 N ATOM 307 CA LEU A 22 -5.563 -8.615 15.278 1.00 45.42 C ATOM 308 C LEU A 22 -6.597 -8.316 14.197 1.00 3.42 C ATOM 309 O LEU A 22 -7.228 -7.260 14.204 1.00 34.00 O ATOM 310 CB LEU A 22 -6.260 -8.825 16.623 1.00 42.11 C ATOM 311 CG LEU A 22 -6.153 -10.228 17.222 1.00 12.31 C ATOM 312 CD1 LEU A 22 -5.686 -10.157 18.668 1.00 41.54 C ATOM 313 CD2 LEU A 22 -7.488 -10.951 17.126 1.00 33.53 C ATOM 0 H LEU A 22 -4.951 -6.674 15.786 1.00 1.40 H new ATOM 0 HA LEU A 22 -5.032 -9.527 15.005 1.00 45.42 H new ATOM 0 HB2 LEU A 22 -5.847 -8.114 17.338 1.00 42.11 H new ATOM 0 HB3 LEU A 22 -7.316 -8.582 16.504 1.00 42.11 H new ATOM 0 HG LEU A 22 -5.415 -10.791 16.651 1.00 12.31 H new ATOM 0 HD11 LEU A 22 -5.616 -11.165 19.078 1.00 41.54 H new ATOM 0 HD12 LEU A 22 -4.707 -9.679 18.711 1.00 41.54 H new ATOM 0 HD13 LEU A 22 -6.400 -9.577 19.253 1.00 41.54 H new ATOM 0 HD21 LEU A 22 -7.394 -11.948 17.557 1.00 33.53 H new ATOM 0 HD22 LEU A 22 -8.246 -10.390 17.672 1.00 33.53 H new ATOM 0 HD23 LEU A 22 -7.782 -11.034 16.080 1.00 33.53 H new ATOM 325 N ASN A 23 -6.765 -9.254 13.271 1.00 53.20 N ATOM 326 CA ASN A 23 -7.725 -9.091 12.184 1.00 25.44 C ATOM 327 C ASN A 23 -8.903 -10.046 12.352 1.00 11.41 C ATOM 328 O ASN A 23 -8.739 -11.228 12.655 1.00 42.41 O ATOM 329 CB ASN A 23 -7.045 -9.335 10.836 1.00 43.15 C ATOM 330 CG ASN A 23 -6.721 -8.043 10.110 1.00 62.32 C ATOM 331 OD1 ASN A 23 -5.594 -7.551 10.168 1.00 62.40 O ATOM 332 ND2 ASN A 23 -7.711 -7.487 9.421 1.00 20.43 N ATOM 0 H ASN A 23 -6.250 -10.134 13.251 1.00 53.20 H new ATOM 0 HA ASN A 23 -8.102 -8.069 12.214 1.00 25.44 H new ATOM 0 HB2 ASN A 23 -6.127 -9.901 10.992 1.00 43.15 H new ATOM 0 HB3 ASN A 23 -7.694 -9.947 10.210 1.00 43.15 H new ATOM 0 HD21 ASN A 23 -7.553 -6.617 8.912 1.00 20.43 H new ATOM 0 HD22 ASN A 23 -8.630 -7.930 9.401 1.00 20.43 H new ATOM 339 N PRO A 24 -10.121 -9.522 12.150 1.00 35.14 N ATOM 340 CA PRO A 24 -11.352 -10.310 12.273 1.00 44.05 C ATOM 341 C PRO A 24 -11.498 -11.333 11.152 1.00 73.44 C ATOM 342 O PRO A 24 -12.327 -12.239 11.231 1.00 33.12 O ATOM 343 CB PRO A 24 -12.458 -9.256 12.183 1.00 72.15 C ATOM 344 CG PRO A 24 -11.849 -8.132 11.417 1.00 35.14 C ATOM 345 CD PRO A 24 -10.392 -8.121 11.787 1.00 41.00 C ATOM 0 HA PRO A 24 -11.374 -10.892 13.194 1.00 44.05 H new ATOM 0 HB2 PRO A 24 -13.339 -9.649 11.676 1.00 72.15 H new ATOM 0 HB3 PRO A 24 -12.778 -8.932 13.173 1.00 72.15 H new ATOM 0 HG2 PRO A 24 -11.978 -8.276 10.344 1.00 35.14 H new ATOM 0 HG3 PRO A 24 -12.323 -7.184 11.671 1.00 35.14 H new ATOM 0 HD2 PRO A 24 -9.769 -7.794 10.955 1.00 41.00 H new ATOM 0 HD3 PRO A 24 -10.194 -7.445 12.619 1.00 41.00 H new ATOM 353 N GLU A 25 -10.688 -11.183 10.109 1.00 44.51 N ATOM 354 CA GLU A 25 -10.729 -12.095 8.972 1.00 42.31 C ATOM 355 C GLU A 25 -9.502 -13.003 8.958 1.00 15.23 C ATOM 356 O GLU A 25 -9.425 -13.950 8.176 1.00 54.15 O ATOM 357 CB GLU A 25 -10.809 -11.309 7.662 1.00 54.43 C ATOM 358 CG GLU A 25 -12.214 -10.844 7.316 1.00 73.20 C ATOM 359 CD GLU A 25 -13.104 -11.978 6.845 1.00 33.15 C ATOM 360 OE1 GLU A 25 -12.838 -12.530 5.758 1.00 62.13 O ATOM 361 OE2 GLU A 25 -14.068 -12.313 7.566 1.00 23.42 O ATOM 0 H GLU A 25 -9.995 -10.439 10.028 1.00 44.51 H new ATOM 0 HA GLU A 25 -11.619 -12.717 9.070 1.00 42.31 H new ATOM 0 HB2 GLU A 25 -10.154 -10.440 7.729 1.00 54.43 H new ATOM 0 HB3 GLU A 25 -10.431 -11.932 6.851 1.00 54.43 H new ATOM 0 HG2 GLU A 25 -12.663 -10.374 8.191 1.00 73.20 H new ATOM 0 HG3 GLU A 25 -12.159 -10.083 6.538 1.00 73.20 H new ATOM 368 N LYS A 26 -8.545 -12.707 9.830 1.00 4.52 N ATOM 369 CA LYS A 26 -7.321 -13.495 9.921 1.00 53.21 C ATOM 370 C LYS A 26 -6.888 -13.661 11.374 1.00 63.22 C ATOM 371 O LYS A 26 -6.948 -14.758 11.928 1.00 42.11 O ATOM 372 CB LYS A 26 -6.202 -12.831 9.116 1.00 4.12 C ATOM 373 CG LYS A 26 -6.695 -12.079 7.892 1.00 35.32 C ATOM 374 CD LYS A 26 -5.611 -11.964 6.834 1.00 54.23 C ATOM 375 CE LYS A 26 -5.685 -10.632 6.104 1.00 51.45 C ATOM 376 NZ LYS A 26 -6.629 -10.681 4.953 1.00 62.34 N ATOM 0 H LYS A 26 -8.593 -11.926 10.485 1.00 4.52 H new ATOM 0 HA LYS A 26 -7.522 -14.482 9.505 1.00 53.21 H new ATOM 0 HB2 LYS A 26 -5.662 -12.140 9.763 1.00 4.12 H new ATOM 0 HB3 LYS A 26 -5.491 -13.595 8.801 1.00 4.12 H new ATOM 0 HG2 LYS A 26 -7.561 -12.592 7.473 1.00 35.32 H new ATOM 0 HG3 LYS A 26 -7.026 -11.083 8.185 1.00 35.32 H new ATOM 0 HD2 LYS A 26 -4.632 -12.070 7.301 1.00 54.23 H new ATOM 0 HD3 LYS A 26 -5.712 -12.779 6.117 1.00 54.23 H new ATOM 0 HE2 LYS A 26 -6.000 -9.854 6.799 1.00 51.45 H new ATOM 0 HE3 LYS A 26 -4.692 -10.358 5.748 1.00 51.45 H new ATOM 0 HZ1 LYS A 26 -6.651 -9.754 4.482 1.00 62.34 H new ATOM 0 HZ2 LYS A 26 -6.314 -11.406 4.277 1.00 62.34 H new ATOM 0 HZ3 LYS A 26 -7.582 -10.918 5.296 1.00 62.34 H new ATOM 390 N GLY A 27 -6.452 -12.564 11.986 1.00 21.32 N ATOM 391 CA GLY A 27 -6.016 -12.611 13.370 1.00 52.44 C ATOM 392 C GLY A 27 -4.628 -12.032 13.560 1.00 70.30 C ATOM 393 O GLY A 27 -4.393 -10.859 13.271 1.00 4.45 O ATOM 0 H GLY A 27 -6.393 -11.644 11.549 1.00 21.32 H new ATOM 0 HA2 GLY A 27 -6.724 -12.061 13.990 1.00 52.44 H new ATOM 0 HA3 GLY A 27 -6.026 -13.645 13.716 1.00 52.44 H new ATOM 397 N ILE A 28 -3.707 -12.857 14.048 1.00 13.51 N ATOM 398 CA ILE A 28 -2.336 -12.419 14.277 1.00 23.41 C ATOM 399 C ILE A 28 -1.663 -12.012 12.970 1.00 32.35 C ATOM 400 O ILE A 28 -1.312 -12.860 12.150 1.00 71.12 O ATOM 401 CB ILE A 28 -1.498 -13.523 14.950 1.00 12.35 C ATOM 402 CG1 ILE A 28 -0.029 -13.104 15.025 1.00 5.30 C ATOM 403 CG2 ILE A 28 -1.643 -14.834 14.193 1.00 31.22 C ATOM 404 CD1 ILE A 28 0.846 -14.096 15.758 1.00 22.24 C ATOM 0 H ILE A 28 -3.886 -13.831 14.292 1.00 13.51 H new ATOM 0 HA ILE A 28 -2.387 -11.556 14.941 1.00 23.41 H new ATOM 0 HB ILE A 28 -1.866 -13.670 15.965 1.00 12.35 H new ATOM 0 HG12 ILE A 28 0.355 -12.972 14.013 1.00 5.30 H new ATOM 0 HG13 ILE A 28 0.039 -12.136 15.521 1.00 5.30 H new ATOM 0 HG21 ILE A 28 -1.045 -15.604 14.681 1.00 31.22 H new ATOM 0 HG22 ILE A 28 -2.690 -15.137 14.187 1.00 31.22 H new ATOM 0 HG23 ILE A 28 -1.298 -14.702 13.168 1.00 31.22 H new ATOM 0 HD11 ILE A 28 1.874 -13.734 15.772 1.00 22.24 H new ATOM 0 HD12 ILE A 28 0.488 -14.211 16.781 1.00 22.24 H new ATOM 0 HD13 ILE A 28 0.808 -15.060 15.250 1.00 22.24 H new ATOM 416 N VAL A 29 -1.485 -10.708 12.784 1.00 22.23 N ATOM 417 CA VAL A 29 -0.851 -10.188 11.579 1.00 52.33 C ATOM 418 C VAL A 29 0.086 -9.031 11.906 1.00 25.22 C ATOM 419 O VAL A 29 -0.331 -8.019 12.469 1.00 33.22 O ATOM 420 CB VAL A 29 -1.899 -9.711 10.555 1.00 2.23 C ATOM 421 CG1 VAL A 29 -1.220 -9.206 9.291 1.00 24.23 C ATOM 422 CG2 VAL A 29 -2.877 -10.830 10.234 1.00 33.40 C ATOM 0 H VAL A 29 -1.771 -9.993 13.453 1.00 22.23 H new ATOM 0 HA VAL A 29 -0.276 -11.006 11.146 1.00 52.33 H new ATOM 0 HB VAL A 29 -2.459 -8.884 10.992 1.00 2.23 H new ATOM 0 HG11 VAL A 29 -1.976 -8.874 8.580 1.00 24.23 H new ATOM 0 HG12 VAL A 29 -0.563 -8.372 9.539 1.00 24.23 H new ATOM 0 HG13 VAL A 29 -0.633 -10.010 8.847 1.00 24.23 H new ATOM 0 HG21 VAL A 29 -3.610 -10.476 9.509 1.00 33.40 H new ATOM 0 HG22 VAL A 29 -2.335 -11.678 9.817 1.00 33.40 H new ATOM 0 HG23 VAL A 29 -3.388 -11.139 11.146 1.00 33.40 H new ATOM 432 N VAL A 30 1.357 -9.188 11.549 1.00 4.44 N ATOM 433 CA VAL A 30 2.355 -8.156 11.804 1.00 45.43 C ATOM 434 C VAL A 30 2.683 -7.382 10.531 1.00 33.23 C ATOM 435 O VAL A 30 3.013 -7.971 9.502 1.00 54.34 O ATOM 436 CB VAL A 30 3.653 -8.758 12.373 1.00 25.31 C ATOM 437 CG1 VAL A 30 4.172 -9.864 11.466 1.00 40.30 C ATOM 438 CG2 VAL A 30 4.705 -7.675 12.562 1.00 30.44 C ATOM 0 H VAL A 30 1.720 -10.020 11.083 1.00 4.44 H new ATOM 0 HA VAL A 30 1.926 -7.476 12.540 1.00 45.43 H new ATOM 0 HB VAL A 30 3.433 -9.193 13.348 1.00 25.31 H new ATOM 0 HG11 VAL A 30 5.090 -10.277 11.885 1.00 40.30 H new ATOM 0 HG12 VAL A 30 3.422 -10.651 11.387 1.00 40.30 H new ATOM 0 HG13 VAL A 30 4.376 -9.457 10.476 1.00 40.30 H new ATOM 0 HG21 VAL A 30 5.616 -8.119 12.965 1.00 30.44 H new ATOM 0 HG22 VAL A 30 4.923 -7.208 11.602 1.00 30.44 H new ATOM 0 HG23 VAL A 30 4.331 -6.922 13.255 1.00 30.44 H new ATOM 448 N VAL A 31 2.590 -6.058 10.610 1.00 74.45 N ATOM 449 CA VAL A 31 2.877 -5.203 9.465 1.00 43.15 C ATOM 450 C VAL A 31 3.401 -3.843 9.912 1.00 12.15 C ATOM 451 O VAL A 31 3.138 -3.402 11.032 1.00 72.30 O ATOM 452 CB VAL A 31 1.627 -4.996 8.590 1.00 75.53 C ATOM 453 CG1 VAL A 31 1.305 -6.262 7.810 1.00 64.32 C ATOM 454 CG2 VAL A 31 0.442 -4.573 9.446 1.00 43.15 C ATOM 0 H VAL A 31 2.318 -5.555 11.455 1.00 74.45 H new ATOM 0 HA VAL A 31 3.643 -5.709 8.877 1.00 43.15 H new ATOM 0 HB VAL A 31 1.833 -4.200 7.875 1.00 75.53 H new ATOM 0 HG11 VAL A 31 0.419 -6.096 7.198 1.00 64.32 H new ATOM 0 HG12 VAL A 31 2.148 -6.518 7.167 1.00 64.32 H new ATOM 0 HG13 VAL A 31 1.118 -7.080 8.505 1.00 64.32 H new ATOM 0 HG21 VAL A 31 -0.433 -4.431 8.812 1.00 43.15 H new ATOM 0 HG22 VAL A 31 0.233 -5.346 10.185 1.00 43.15 H new ATOM 0 HG23 VAL A 31 0.676 -3.638 9.955 1.00 43.15 H new ATOM 464 N HIS A 32 4.143 -3.181 9.031 1.00 43.13 N ATOM 465 CA HIS A 32 4.704 -1.869 9.335 1.00 74.01 C ATOM 466 C HIS A 32 3.976 -0.775 8.560 1.00 12.41 C ATOM 467 O HIS A 32 3.471 -1.008 7.463 1.00 71.02 O ATOM 468 CB HIS A 32 6.196 -1.839 9.003 1.00 52.01 C ATOM 469 CG HIS A 32 6.522 -2.411 7.658 1.00 52.03 C ATOM 470 ND1 HIS A 32 6.690 -1.635 6.531 1.00 41.35 N ATOM 471 CD2 HIS A 32 6.712 -3.692 7.263 1.00 42.54 C ATOM 472 CE1 HIS A 32 6.968 -2.413 5.500 1.00 22.10 C ATOM 473 NE2 HIS A 32 6.988 -3.666 5.918 1.00 70.03 N ATOM 0 H HIS A 32 4.370 -3.531 8.100 1.00 43.13 H new ATOM 0 HA HIS A 32 4.574 -1.683 10.401 1.00 74.01 H new ATOM 0 HB2 HIS A 32 6.549 -0.808 9.046 1.00 52.01 H new ATOM 0 HB3 HIS A 32 6.741 -2.394 9.767 1.00 52.01 H new ATOM 0 HD2 HIS A 32 6.657 -4.570 7.889 1.00 42.54 H new ATOM 0 HE1 HIS A 32 7.148 -2.081 4.488 1.00 22.10 H new ATOM 0 HE2 HIS A 32 7.178 -4.482 5.336 1.00 70.03 H new ATOM 481 N GLY A 33 3.926 0.421 9.140 1.00 53.12 N ATOM 482 CA GLY A 33 3.257 1.533 8.490 1.00 51.01 C ATOM 483 C GLY A 33 2.139 2.111 9.335 1.00 50.12 C ATOM 484 O GLY A 33 1.328 1.373 9.893 1.00 41.20 O ATOM 0 H GLY A 33 4.337 0.639 10.048 1.00 53.12 H new ATOM 0 HA2 GLY A 33 3.985 2.314 8.273 1.00 51.01 H new ATOM 0 HA3 GLY A 33 2.851 1.201 7.534 1.00 51.01 H new ATOM 488 N GLY A 34 2.096 3.437 9.431 1.00 62.42 N ATOM 489 CA GLY A 34 1.067 4.091 10.217 1.00 33.41 C ATOM 490 C GLY A 34 -0.330 3.650 9.826 1.00 63.43 C ATOM 491 O GLY A 34 -1.257 3.710 10.633 1.00 32.55 O ATOM 0 H GLY A 34 2.756 4.069 8.978 1.00 62.42 H new ATOM 0 HA2 GLY A 34 1.230 3.877 11.273 1.00 33.41 H new ATOM 0 HA3 GLY A 34 1.152 5.171 10.094 1.00 33.41 H new ATOM 495 N CYS A 35 -0.482 3.207 8.582 1.00 23.42 N ATOM 496 CA CYS A 35 -1.775 2.756 8.083 1.00 32.33 C ATOM 497 C CYS A 35 -2.299 1.585 8.910 1.00 62.31 C ATOM 498 O CYS A 35 -3.446 1.591 9.356 1.00 25.54 O ATOM 499 CB CYS A 35 -1.664 2.347 6.613 1.00 10.11 C ATOM 500 SG CYS A 35 -1.757 3.742 5.445 1.00 74.43 S ATOM 0 H CYS A 35 0.275 3.151 7.901 1.00 23.42 H new ATOM 0 HA CYS A 35 -2.479 3.584 8.171 1.00 32.33 H new ATOM 0 HB2 CYS A 35 -0.720 1.823 6.463 1.00 10.11 H new ATOM 0 HB3 CYS A 35 -2.461 1.640 6.382 1.00 10.11 H new ATOM 505 N ALA A 36 -1.450 0.582 9.109 1.00 22.12 N ATOM 506 CA ALA A 36 -1.825 -0.595 9.883 1.00 13.45 C ATOM 507 C ALA A 36 -2.187 -0.217 11.316 1.00 52.42 C ATOM 508 O ALA A 36 -3.016 -0.870 11.951 1.00 53.24 O ATOM 509 CB ALA A 36 -0.697 -1.615 9.874 1.00 62.00 C ATOM 0 H ALA A 36 -0.498 0.561 8.745 1.00 22.12 H new ATOM 0 HA ALA A 36 -2.705 -1.039 9.418 1.00 13.45 H new ATOM 0 HB1 ALA A 36 -0.992 -2.488 10.456 1.00 62.00 H new ATOM 0 HB2 ALA A 36 -0.487 -1.917 8.848 1.00 62.00 H new ATOM 0 HB3 ALA A 36 0.198 -1.172 10.312 1.00 62.00 H new ATOM 515 N LEU A 37 -1.561 0.841 11.820 1.00 65.31 N ATOM 516 CA LEU A 37 -1.816 1.306 13.179 1.00 72.32 C ATOM 517 C LEU A 37 -3.122 2.092 13.249 1.00 63.52 C ATOM 518 O LEU A 37 -3.922 1.905 14.165 1.00 21.43 O ATOM 519 CB LEU A 37 -0.657 2.176 13.668 1.00 70.23 C ATOM 520 CG LEU A 37 -0.591 2.420 15.176 1.00 42.23 C ATOM 521 CD1 LEU A 37 -0.433 1.105 15.923 1.00 14.11 C ATOM 522 CD2 LEU A 37 0.552 3.367 15.513 1.00 55.42 C ATOM 0 H LEU A 37 -0.873 1.393 11.308 1.00 65.31 H new ATOM 0 HA LEU A 37 -1.904 0.433 13.825 1.00 72.32 H new ATOM 0 HB2 LEU A 37 0.278 1.711 13.354 1.00 70.23 H new ATOM 0 HB3 LEU A 37 -0.717 3.142 13.166 1.00 70.23 H new ATOM 0 HG LEU A 37 -1.526 2.883 15.491 1.00 42.23 H new ATOM 0 HD11 LEU A 37 -0.388 1.299 16.995 1.00 14.11 H new ATOM 0 HD12 LEU A 37 -1.284 0.459 15.706 1.00 14.11 H new ATOM 0 HD13 LEU A 37 0.486 0.614 15.604 1.00 14.11 H new ATOM 0 HD21 LEU A 37 0.584 3.530 16.590 1.00 55.42 H new ATOM 0 HD22 LEU A 37 1.495 2.931 15.183 1.00 55.42 H new ATOM 0 HD23 LEU A 37 0.396 4.320 15.007 1.00 55.42 H new ATOM 534 N SER A 38 -3.331 2.970 12.273 1.00 22.23 N ATOM 535 CA SER A 38 -4.539 3.785 12.225 1.00 44.41 C ATOM 536 C SER A 38 -5.762 2.926 11.922 1.00 55.32 C ATOM 537 O SER A 38 -6.760 2.969 12.642 1.00 11.30 O ATOM 538 CB SER A 38 -4.397 4.882 11.168 1.00 41.21 C ATOM 539 OG SER A 38 -4.206 6.150 11.771 1.00 13.31 O ATOM 0 H SER A 38 -2.680 3.135 11.505 1.00 22.23 H new ATOM 0 HA SER A 38 -4.675 4.247 13.203 1.00 44.41 H new ATOM 0 HB2 SER A 38 -3.554 4.656 10.515 1.00 41.21 H new ATOM 0 HB3 SER A 38 -5.288 4.905 10.541 1.00 41.21 H new ATOM 0 HG SER A 38 -4.116 6.833 11.074 1.00 13.31 H new ATOM 545 N LYS A 39 -5.679 2.146 10.850 1.00 64.32 N ATOM 546 CA LYS A 39 -6.777 1.274 10.449 1.00 1.44 C ATOM 547 C LYS A 39 -7.142 0.308 11.572 1.00 64.13 C ATOM 548 O LYS A 39 -8.319 0.096 11.863 1.00 21.40 O ATOM 549 CB LYS A 39 -6.401 0.491 9.190 1.00 44.13 C ATOM 550 CG LYS A 39 -6.742 1.215 7.899 1.00 70.03 C ATOM 551 CD LYS A 39 -5.515 1.401 7.022 1.00 22.22 C ATOM 552 CE LYS A 39 -4.883 0.066 6.657 1.00 15.00 C ATOM 553 NZ LYS A 39 -5.883 -0.887 6.100 1.00 14.32 N ATOM 0 H LYS A 39 -4.861 2.100 10.242 1.00 64.32 H new ATOM 0 HA LYS A 39 -7.644 1.899 10.234 1.00 1.44 H new ATOM 0 HB2 LYS A 39 -5.331 0.282 9.208 1.00 44.13 H new ATOM 0 HB3 LYS A 39 -6.914 -0.471 9.204 1.00 44.13 H new ATOM 0 HG2 LYS A 39 -7.498 0.651 7.353 1.00 70.03 H new ATOM 0 HG3 LYS A 39 -7.176 2.188 8.130 1.00 70.03 H new ATOM 0 HD2 LYS A 39 -5.794 1.933 6.113 1.00 22.22 H new ATOM 0 HD3 LYS A 39 -4.785 2.020 7.543 1.00 22.22 H new ATOM 0 HE2 LYS A 39 -4.089 0.227 5.927 1.00 15.00 H new ATOM 0 HE3 LYS A 39 -4.419 -0.370 7.542 1.00 15.00 H new ATOM 0 HZ1 LYS A 39 -6.011 -1.681 6.760 1.00 14.32 H new ATOM 0 HZ2 LYS A 39 -6.791 -0.398 5.966 1.00 14.32 H new ATOM 0 HZ3 LYS A 39 -5.546 -1.249 5.185 1.00 14.32 H new ATOM 567 N TYR A 40 -6.125 -0.274 12.199 1.00 53.32 N ATOM 568 CA TYR A 40 -6.339 -1.218 13.289 1.00 74.33 C ATOM 569 C TYR A 40 -7.222 -0.608 14.373 1.00 3.23 C ATOM 570 O TYR A 40 -8.091 -1.276 14.933 1.00 72.21 O ATOM 571 CB TYR A 40 -5.000 -1.650 13.888 1.00 0.21 C ATOM 572 CG TYR A 40 -5.137 -2.460 15.157 1.00 35.31 C ATOM 573 CD1 TYR A 40 -5.764 -3.700 15.148 1.00 23.55 C ATOM 574 CD2 TYR A 40 -4.640 -1.986 16.365 1.00 60.12 C ATOM 575 CE1 TYR A 40 -5.892 -4.444 16.306 1.00 52.23 C ATOM 576 CE2 TYR A 40 -4.763 -2.723 17.527 1.00 64.33 C ATOM 577 CZ TYR A 40 -5.390 -3.951 17.492 1.00 21.21 C ATOM 578 OH TYR A 40 -5.515 -4.689 18.647 1.00 64.43 O ATOM 0 H TYR A 40 -5.145 -0.108 11.971 1.00 53.32 H new ATOM 0 HA TYR A 40 -6.846 -2.093 12.883 1.00 74.33 H new ATOM 0 HB2 TYR A 40 -4.454 -2.237 13.150 1.00 0.21 H new ATOM 0 HB3 TYR A 40 -4.402 -0.763 14.096 1.00 0.21 H new ATOM 0 HD1 TYR A 40 -6.158 -4.089 14.221 1.00 23.55 H new ATOM 0 HD2 TYR A 40 -4.149 -1.025 16.396 1.00 60.12 H new ATOM 0 HE1 TYR A 40 -6.382 -5.406 16.282 1.00 52.23 H new ATOM 0 HE2 TYR A 40 -4.371 -2.340 18.457 1.00 64.33 H new ATOM 0 HH TYR A 40 -4.933 -5.476 18.597 1.00 64.43 H new ATOM 588 N LYS A 41 -6.992 0.668 14.665 1.00 23.12 N ATOM 589 CA LYS A 41 -7.765 1.372 15.681 1.00 51.32 C ATOM 590 C LYS A 41 -9.186 1.641 15.194 1.00 24.31 C ATOM 591 O LYS A 41 -10.109 1.792 15.995 1.00 41.03 O ATOM 592 CB LYS A 41 -7.082 2.692 16.047 1.00 13.00 C ATOM 593 CG LYS A 41 -7.499 3.237 17.402 1.00 22.23 C ATOM 594 CD LYS A 41 -6.715 4.487 17.766 1.00 62.33 C ATOM 595 CE LYS A 41 -6.433 4.553 19.259 1.00 40.31 C ATOM 596 NZ LYS A 41 -5.710 5.801 19.632 1.00 62.52 N ATOM 0 H LYS A 41 -6.276 1.236 14.212 1.00 23.12 H new ATOM 0 HA LYS A 41 -7.817 0.739 16.567 1.00 51.32 H new ATOM 0 HB2 LYS A 41 -6.002 2.547 16.040 1.00 13.00 H new ATOM 0 HB3 LYS A 41 -7.309 3.433 15.281 1.00 13.00 H new ATOM 0 HG2 LYS A 41 -8.565 3.465 17.391 1.00 22.23 H new ATOM 0 HG3 LYS A 41 -7.344 2.474 18.165 1.00 22.23 H new ATOM 0 HD2 LYS A 41 -5.774 4.501 17.216 1.00 62.33 H new ATOM 0 HD3 LYS A 41 -7.275 5.371 17.461 1.00 62.33 H new ATOM 0 HE2 LYS A 41 -7.373 4.499 19.809 1.00 40.31 H new ATOM 0 HE3 LYS A 41 -5.840 3.687 19.555 1.00 40.31 H new ATOM 0 HZ1 LYS A 41 -5.536 5.808 20.657 1.00 62.52 H new ATOM 0 HZ2 LYS A 41 -4.802 5.840 19.127 1.00 62.52 H new ATOM 0 HZ3 LYS A 41 -6.286 6.627 19.373 1.00 62.52 H new ATOM 610 N CYS A 42 -9.354 1.697 13.877 1.00 12.23 N ATOM 611 CA CYS A 42 -10.662 1.946 13.283 1.00 11.03 C ATOM 612 C CYS A 42 -11.486 0.663 13.226 1.00 55.11 C ATOM 613 O CYS A 42 -12.612 0.615 13.722 1.00 63.42 O ATOM 614 CB CYS A 42 -10.505 2.527 11.877 1.00 45.31 C ATOM 615 SG CYS A 42 -11.833 2.055 10.724 1.00 73.12 S ATOM 0 H CYS A 42 -8.600 1.573 13.201 1.00 12.23 H new ATOM 0 HA CYS A 42 -11.187 2.667 13.910 1.00 11.03 H new ATOM 0 HB2 CYS A 42 -10.469 3.614 11.947 1.00 45.31 H new ATOM 0 HB3 CYS A 42 -9.549 2.202 11.466 1.00 45.31 H new ATOM 620 N GLN A 43 -10.917 -0.373 12.618 1.00 53.43 N ATOM 621 CA GLN A 43 -11.600 -1.655 12.495 1.00 23.32 C ATOM 622 C GLN A 43 -11.985 -2.200 13.867 1.00 52.04 C ATOM 623 O GLN A 43 -13.102 -2.676 14.064 1.00 12.14 O ATOM 624 CB GLN A 43 -10.710 -2.663 11.765 1.00 2.30 C ATOM 625 CG GLN A 43 -9.260 -2.637 12.222 1.00 32.21 C ATOM 626 CD GLN A 43 -8.787 -3.983 12.736 1.00 45.43 C ATOM 627 OE1 GLN A 43 -8.426 -4.122 13.905 1.00 42.23 O ATOM 628 NE2 GLN A 43 -8.785 -4.983 11.862 1.00 12.13 N ATOM 0 H GLN A 43 -9.985 -0.350 12.203 1.00 53.43 H new ATOM 0 HA GLN A 43 -12.511 -1.499 11.917 1.00 23.32 H new ATOM 0 HB2 GLN A 43 -11.112 -3.665 11.915 1.00 2.30 H new ATOM 0 HB3 GLN A 43 -10.749 -2.461 10.695 1.00 2.30 H new ATOM 0 HG2 GLN A 43 -8.626 -2.326 11.391 1.00 32.21 H new ATOM 0 HG3 GLN A 43 -9.144 -1.891 13.008 1.00 32.21 H new ATOM 0 HE21 GLN A 43 -9.093 -4.823 10.903 1.00 12.13 H new ATOM 0 HE22 GLN A 43 -8.476 -5.911 12.150 1.00 12.13 H new ATOM 637 N ASN A 44 -11.052 -2.127 14.811 1.00 55.44 N ATOM 638 CA ASN A 44 -11.295 -2.613 16.164 1.00 64.42 C ATOM 639 C ASN A 44 -10.683 -1.673 17.198 1.00 62.12 C ATOM 640 O ASN A 44 -9.591 -1.906 17.716 1.00 24.31 O ATOM 641 CB ASN A 44 -10.718 -4.020 16.333 1.00 63.41 C ATOM 642 CG ASN A 44 -11.232 -4.986 15.283 1.00 33.32 C ATOM 643 OD1 ASN A 44 -10.453 -5.606 14.559 1.00 54.34 O ATOM 644 ND2 ASN A 44 -12.551 -5.119 15.197 1.00 42.41 N ATOM 0 H ASN A 44 -10.121 -1.736 14.664 1.00 55.44 H new ATOM 0 HA ASN A 44 -12.373 -2.647 16.323 1.00 64.42 H new ATOM 0 HB2 ASN A 44 -9.630 -3.973 16.278 1.00 63.41 H new ATOM 0 HB3 ASN A 44 -10.971 -4.397 17.324 1.00 63.41 H new ATOM 0 HD21 ASN A 44 -12.956 -5.755 14.510 1.00 42.41 H new ATOM 0 HD22 ASN A 44 -13.159 -4.585 15.818 1.00 42.41 H new ATOM 651 N PRO A 45 -11.402 -0.584 17.506 1.00 35.25 N ATOM 652 CA PRO A 45 -10.951 0.413 18.482 1.00 70.23 C ATOM 653 C PRO A 45 -10.968 -0.123 19.909 1.00 31.31 C ATOM 654 O PRO A 45 -10.503 0.538 20.836 1.00 45.10 O ATOM 655 CB PRO A 45 -11.966 1.548 18.325 1.00 72.34 C ATOM 656 CG PRO A 45 -13.192 0.888 17.795 1.00 55.43 C ATOM 657 CD PRO A 45 -12.713 -0.243 16.928 1.00 43.33 C ATOM 0 HA PRO A 45 -9.919 0.718 18.306 1.00 70.23 H new ATOM 0 HB2 PRO A 45 -12.161 2.039 19.278 1.00 72.34 H new ATOM 0 HB3 PRO A 45 -11.601 2.314 17.641 1.00 72.34 H new ATOM 0 HG2 PRO A 45 -13.818 0.519 18.607 1.00 55.43 H new ATOM 0 HG3 PRO A 45 -13.796 1.591 17.221 1.00 55.43 H new ATOM 0 HD2 PRO A 45 -13.398 -1.090 16.958 1.00 43.33 H new ATOM 0 HD3 PRO A 45 -12.626 0.060 15.885 1.00 43.33 H new ATOM 665 N ASN A 46 -11.508 -1.326 20.078 1.00 24.11 N ATOM 666 CA ASN A 46 -11.585 -1.951 21.394 1.00 72.04 C ATOM 667 C ASN A 46 -10.440 -2.939 21.595 1.00 73.23 C ATOM 668 O ASN A 46 -10.109 -3.300 22.724 1.00 25.14 O ATOM 669 CB ASN A 46 -12.927 -2.666 21.563 1.00 20.41 C ATOM 670 CG ASN A 46 -14.080 -1.882 20.968 1.00 41.44 C ATOM 671 OD1 ASN A 46 -14.664 -1.020 21.625 1.00 70.10 O ATOM 672 ND2 ASN A 46 -14.413 -2.177 19.717 1.00 61.25 N ATOM 0 H ASN A 46 -11.898 -1.887 19.321 1.00 24.11 H new ATOM 0 HA ASN A 46 -11.501 -1.167 22.147 1.00 72.04 H new ATOM 0 HB2 ASN A 46 -12.875 -3.646 21.089 1.00 20.41 H new ATOM 0 HB3 ASN A 46 -13.115 -2.834 22.623 1.00 20.41 H new ATOM 0 HD21 ASN A 46 -15.180 -1.682 19.263 1.00 61.25 H new ATOM 0 HD22 ASN A 46 -13.901 -2.899 19.210 1.00 61.25 H new ATOM 679 N HIS A 47 -9.839 -3.373 20.491 1.00 35.12 N ATOM 680 CA HIS A 47 -8.730 -4.319 20.546 1.00 54.21 C ATOM 681 C HIS A 47 -7.448 -3.626 20.997 1.00 63.54 C ATOM 682 O HIS A 47 -7.372 -2.399 21.025 1.00 1.33 O ATOM 683 CB HIS A 47 -8.519 -4.969 19.178 1.00 33.35 C ATOM 684 CG HIS A 47 -9.585 -5.956 18.813 1.00 15.33 C ATOM 685 ND1 HIS A 47 -10.857 -5.921 19.346 1.00 61.30 N ATOM 686 CD2 HIS A 47 -9.564 -7.008 17.962 1.00 54.54 C ATOM 687 CE1 HIS A 47 -11.571 -6.910 18.839 1.00 32.20 C ATOM 688 NE2 HIS A 47 -10.810 -7.584 17.996 1.00 72.23 N ATOM 0 H HIS A 47 -10.101 -3.085 19.548 1.00 35.12 H new ATOM 0 HA HIS A 47 -8.979 -5.092 21.273 1.00 54.21 H new ATOM 0 HB2 HIS A 47 -8.481 -4.190 18.417 1.00 33.35 H new ATOM 0 HB3 HIS A 47 -7.552 -5.471 19.169 1.00 33.35 H new ATOM 0 HD2 HIS A 47 -8.724 -7.334 17.367 1.00 54.54 H new ATOM 0 HE1 HIS A 47 -12.602 -7.130 19.074 1.00 32.20 H new ATOM 0 HE2 HIS A 47 -11.101 -8.400 17.458 1.00 72.23 H new ATOM 696 N GLU A 48 -6.443 -4.423 21.348 1.00 10.11 N ATOM 697 CA GLU A 48 -5.165 -3.885 21.799 1.00 63.31 C ATOM 698 C GLU A 48 -4.019 -4.415 20.941 1.00 1.13 C ATOM 699 O GLU A 48 -3.803 -5.624 20.850 1.00 14.31 O ATOM 700 CB GLU A 48 -4.925 -4.243 23.267 1.00 21.11 C ATOM 701 CG GLU A 48 -4.120 -3.200 24.024 1.00 14.13 C ATOM 702 CD GLU A 48 -3.782 -3.636 25.436 1.00 21.35 C ATOM 703 OE1 GLU A 48 -4.701 -4.079 26.156 1.00 14.05 O ATOM 704 OE2 GLU A 48 -2.598 -3.535 25.822 1.00 75.13 O ATOM 0 H GLU A 48 -6.489 -5.442 21.329 1.00 10.11 H new ATOM 0 HA GLU A 48 -5.201 -2.800 21.698 1.00 63.31 H new ATOM 0 HB2 GLU A 48 -5.887 -4.377 23.762 1.00 21.11 H new ATOM 0 HB3 GLU A 48 -4.405 -5.199 23.319 1.00 21.11 H new ATOM 0 HG2 GLU A 48 -3.198 -2.994 23.481 1.00 14.13 H new ATOM 0 HG3 GLU A 48 -4.684 -2.268 24.061 1.00 14.13 H new ATOM 711 N LYS A 49 -3.287 -3.501 20.313 1.00 24.23 N ATOM 712 CA LYS A 49 -2.162 -3.874 19.463 1.00 11.51 C ATOM 713 C LYS A 49 -1.091 -4.604 20.267 1.00 71.34 C ATOM 714 O LYS A 49 -0.367 -3.994 21.055 1.00 74.23 O ATOM 715 CB LYS A 49 -1.561 -2.630 18.804 1.00 23.12 C ATOM 716 CG LYS A 49 -0.360 -2.929 17.924 1.00 43.13 C ATOM 717 CD LYS A 49 0.463 -1.679 17.660 1.00 51.05 C ATOM 718 CE LYS A 49 1.524 -1.474 18.729 1.00 4.14 C ATOM 719 NZ LYS A 49 0.980 -0.770 19.923 1.00 33.25 N ATOM 0 H LYS A 49 -3.453 -2.497 20.377 1.00 24.23 H new ATOM 0 HA LYS A 49 -2.531 -4.546 18.688 1.00 11.51 H new ATOM 0 HB2 LYS A 49 -2.328 -2.141 18.204 1.00 23.12 H new ATOM 0 HB3 LYS A 49 -1.265 -1.924 19.581 1.00 23.12 H new ATOM 0 HG2 LYS A 49 0.265 -3.683 18.403 1.00 43.13 H new ATOM 0 HG3 LYS A 49 -0.698 -3.350 16.977 1.00 43.13 H new ATOM 0 HD2 LYS A 49 0.940 -1.756 16.683 1.00 51.05 H new ATOM 0 HD3 LYS A 49 -0.194 -0.810 17.627 1.00 51.05 H new ATOM 0 HE2 LYS A 49 1.928 -2.441 19.030 1.00 4.14 H new ATOM 0 HE3 LYS A 49 2.351 -0.898 18.314 1.00 4.14 H new ATOM 0 HZ1 LYS A 49 1.743 -0.239 20.390 1.00 33.25 H new ATOM 0 HZ2 LYS A 49 0.231 -0.112 19.627 1.00 33.25 H new ATOM 0 HZ3 LYS A 49 0.586 -1.467 20.587 1.00 33.25 H new ATOM 733 N LEU A 50 -0.994 -5.913 20.061 1.00 33.23 N ATOM 734 CA LEU A 50 -0.010 -6.727 20.766 1.00 62.43 C ATOM 735 C LEU A 50 1.388 -6.131 20.629 1.00 34.43 C ATOM 736 O LEU A 50 1.914 -6.004 19.525 1.00 62.22 O ATOM 737 CB LEU A 50 -0.021 -8.158 20.225 1.00 35.30 C ATOM 738 CG LEU A 50 -1.396 -8.816 20.098 1.00 62.53 C ATOM 739 CD1 LEU A 50 -1.258 -10.247 19.601 1.00 74.23 C ATOM 740 CD2 LEU A 50 -2.130 -8.781 21.430 1.00 3.13 C ATOM 0 H LEU A 50 -1.584 -6.433 19.412 1.00 33.23 H new ATOM 0 HA LEU A 50 -0.277 -6.742 21.823 1.00 62.43 H new ATOM 0 HB2 LEU A 50 0.452 -8.158 19.243 1.00 35.30 H new ATOM 0 HB3 LEU A 50 0.597 -8.776 20.876 1.00 35.30 H new ATOM 0 HG LEU A 50 -1.981 -8.254 19.370 1.00 62.53 H new ATOM 0 HD11 LEU A 50 -2.246 -10.700 19.517 1.00 74.23 H new ATOM 0 HD12 LEU A 50 -0.774 -10.248 18.624 1.00 74.23 H new ATOM 0 HD13 LEU A 50 -0.655 -10.820 20.305 1.00 74.23 H new ATOM 0 HD21 LEU A 50 -3.106 -9.254 21.320 1.00 3.13 H new ATOM 0 HD22 LEU A 50 -1.549 -9.318 22.180 1.00 3.13 H new ATOM 0 HD23 LEU A 50 -2.261 -7.746 21.746 1.00 3.13 H new ATOM 752 N GLY A 51 1.984 -5.769 21.761 1.00 23.31 N ATOM 753 CA GLY A 51 3.316 -5.193 21.746 1.00 22.21 C ATOM 754 C GLY A 51 4.275 -5.925 22.664 1.00 32.22 C ATOM 755 O GLY A 51 5.426 -5.519 22.822 1.00 64.12 O ATOM 0 H GLY A 51 1.568 -5.864 22.688 1.00 23.31 H new ATOM 0 HA2 GLY A 51 3.706 -5.213 20.728 1.00 22.21 H new ATOM 0 HA3 GLY A 51 3.259 -4.146 22.045 1.00 22.21 H new ATOM 759 N TYR A 52 3.799 -7.006 23.273 1.00 44.12 N ATOM 760 CA TYR A 52 4.621 -7.794 24.184 1.00 43.14 C ATOM 761 C TYR A 52 4.009 -9.172 24.416 1.00 11.33 C ATOM 762 O TYR A 52 4.186 -9.773 25.476 1.00 22.04 O ATOM 763 CB TYR A 52 4.784 -7.064 25.518 1.00 62.01 C ATOM 764 CG TYR A 52 6.220 -6.959 25.979 1.00 3.12 C ATOM 765 CD1 TYR A 52 7.053 -8.071 25.982 1.00 42.12 C ATOM 766 CD2 TYR A 52 6.745 -5.747 26.412 1.00 55.14 C ATOM 767 CE1 TYR A 52 8.366 -7.979 26.403 1.00 35.42 C ATOM 768 CE2 TYR A 52 8.056 -5.646 26.833 1.00 2.33 C ATOM 769 CZ TYR A 52 8.862 -6.765 26.828 1.00 45.23 C ATOM 770 OH TYR A 52 10.170 -6.669 27.247 1.00 73.31 O ATOM 0 H TYR A 52 2.849 -7.356 23.152 1.00 44.12 H new ATOM 0 HA TYR A 52 5.602 -7.925 23.727 1.00 43.14 H new ATOM 0 HB2 TYR A 52 4.366 -6.061 25.427 1.00 62.01 H new ATOM 0 HB3 TYR A 52 4.204 -7.584 26.280 1.00 62.01 H new ATOM 0 HD1 TYR A 52 6.668 -9.024 25.650 1.00 42.12 H new ATOM 0 HD2 TYR A 52 6.116 -4.869 26.419 1.00 55.14 H new ATOM 0 HE1 TYR A 52 9.000 -8.853 26.399 1.00 35.42 H new ATOM 0 HE2 TYR A 52 8.448 -4.696 27.164 1.00 2.33 H new ATOM 0 HH TYR A 52 10.361 -5.745 27.513 1.00 73.31 H new ATOM 780 N THR A 53 3.287 -9.668 23.416 1.00 13.23 N ATOM 781 CA THR A 53 2.647 -10.974 23.510 1.00 11.21 C ATOM 782 C THR A 53 3.534 -12.064 22.920 1.00 73.23 C ATOM 783 O THR A 53 4.261 -11.832 21.953 1.00 14.32 O ATOM 784 CB THR A 53 1.287 -10.986 22.787 1.00 70.52 C ATOM 785 OG1 THR A 53 0.529 -9.827 23.149 1.00 34.12 O ATOM 786 CG2 THR A 53 0.501 -12.242 23.134 1.00 10.31 C ATOM 0 H THR A 53 3.131 -9.185 22.531 1.00 13.23 H new ATOM 0 HA THR A 53 2.488 -11.173 24.570 1.00 11.21 H new ATOM 0 HB THR A 53 1.471 -10.977 21.713 1.00 70.52 H new ATOM 0 HG1 THR A 53 -0.231 -10.094 23.708 1.00 34.12 H new ATOM 0 HG21 THR A 53 -0.456 -12.228 22.612 1.00 10.31 H new ATOM 0 HG22 THR A 53 1.068 -13.122 22.830 1.00 10.31 H new ATOM 0 HG23 THR A 53 0.327 -12.277 24.209 1.00 10.31 H new ATOM 794 N HIS A 54 3.469 -13.255 23.506 1.00 22.33 N ATOM 795 CA HIS A 54 4.266 -14.383 23.037 1.00 42.04 C ATOM 796 C HIS A 54 3.960 -14.693 21.574 1.00 3.14 C ATOM 797 O HIS A 54 4.775 -15.293 20.874 1.00 21.15 O ATOM 798 CB HIS A 54 3.999 -15.617 23.898 1.00 23.44 C ATOM 799 CG HIS A 54 5.000 -15.809 24.996 1.00 31.22 C ATOM 800 ND1 HIS A 54 4.927 -15.149 26.205 1.00 61.03 N ATOM 801 CD2 HIS A 54 6.100 -16.594 25.064 1.00 64.32 C ATOM 802 CE1 HIS A 54 5.941 -15.518 26.967 1.00 34.44 C ATOM 803 NE2 HIS A 54 6.667 -16.395 26.299 1.00 64.44 N ATOM 0 H HIS A 54 2.873 -13.464 24.307 1.00 22.33 H new ATOM 0 HA HIS A 54 5.318 -14.112 23.121 1.00 42.04 H new ATOM 0 HB2 HIS A 54 3.004 -15.537 24.335 1.00 23.44 H new ATOM 0 HB3 HIS A 54 3.997 -16.501 23.261 1.00 23.44 H new ATOM 0 HD2 HIS A 54 6.464 -17.254 24.291 1.00 64.32 H new ATOM 0 HE1 HIS A 54 6.142 -15.162 27.967 1.00 34.44 H new ATOM 0 HE2 HIS A 54 7.512 -16.851 26.644 1.00 64.44 H new ATOM 811 N GLU A 55 2.781 -14.280 21.121 1.00 33.11 N ATOM 812 CA GLU A 55 2.368 -14.516 19.743 1.00 52.14 C ATOM 813 C GLU A 55 3.024 -13.512 18.799 1.00 62.41 C ATOM 814 O GLU A 55 3.055 -13.713 17.584 1.00 31.23 O ATOM 815 CB GLU A 55 0.845 -14.427 19.621 1.00 42.14 C ATOM 816 CG GLU A 55 0.102 -15.178 20.713 1.00 41.05 C ATOM 817 CD GLU A 55 -0.942 -16.128 20.160 1.00 75.11 C ATOM 818 OE1 GLU A 55 -0.559 -17.099 19.475 1.00 20.32 O ATOM 819 OE2 GLU A 55 -2.144 -15.900 20.413 1.00 71.01 O ATOM 0 H GLU A 55 2.095 -13.781 21.688 1.00 33.11 H new ATOM 0 HA GLU A 55 2.690 -15.518 19.461 1.00 52.14 H new ATOM 0 HB2 GLU A 55 0.548 -13.379 19.646 1.00 42.14 H new ATOM 0 HB3 GLU A 55 0.543 -14.821 18.651 1.00 42.14 H new ATOM 0 HG2 GLU A 55 0.817 -15.740 21.314 1.00 41.05 H new ATOM 0 HG3 GLU A 55 -0.380 -14.462 21.378 1.00 41.05 H new ATOM 826 N CYS A 56 3.548 -12.431 19.366 1.00 11.21 N ATOM 827 CA CYS A 56 4.203 -11.394 18.578 1.00 61.35 C ATOM 828 C CYS A 56 5.640 -11.788 18.248 1.00 2.04 C ATOM 829 O CYS A 56 6.364 -11.040 17.593 1.00 50.35 O ATOM 830 CB CYS A 56 4.187 -10.064 19.332 1.00 2.52 C ATOM 831 SG CYS A 56 4.318 -8.598 18.258 1.00 21.10 S ATOM 0 H CYS A 56 3.532 -12.250 20.370 1.00 11.21 H new ATOM 0 HA CYS A 56 3.653 -11.280 17.644 1.00 61.35 H new ATOM 0 HB2 CYS A 56 3.265 -9.997 19.909 1.00 2.52 H new ATOM 0 HB3 CYS A 56 5.011 -10.053 20.045 1.00 2.52 H new ATOM 836 N GLU A 57 6.045 -12.968 18.709 1.00 41.51 N ATOM 837 CA GLU A 57 7.396 -13.460 18.464 1.00 54.23 C ATOM 838 C GLU A 57 7.728 -13.417 16.975 1.00 4.20 C ATOM 839 O GLU A 57 8.890 -13.285 16.593 1.00 45.35 O ATOM 840 CB GLU A 57 7.545 -14.889 18.990 1.00 53.13 C ATOM 841 CG GLU A 57 8.905 -15.172 19.605 1.00 70.33 C ATOM 842 CD GLU A 57 9.168 -16.655 19.780 1.00 22.34 C ATOM 843 OE1 GLU A 57 9.545 -17.313 18.788 1.00 31.22 O ATOM 844 OE2 GLU A 57 8.998 -17.158 20.911 1.00 14.51 O ATOM 0 H GLU A 57 5.458 -13.600 19.253 1.00 41.51 H new ATOM 0 HA GLU A 57 8.094 -12.811 18.993 1.00 54.23 H new ATOM 0 HB2 GLU A 57 6.772 -15.075 19.736 1.00 53.13 H new ATOM 0 HB3 GLU A 57 7.373 -15.588 18.172 1.00 53.13 H new ATOM 0 HG2 GLU A 57 9.682 -14.741 18.974 1.00 70.33 H new ATOM 0 HG3 GLU A 57 8.971 -14.678 20.574 1.00 70.33 H new ATOM 851 N GLU A 58 6.699 -13.530 16.141 1.00 44.10 N ATOM 852 CA GLU A 58 6.883 -13.505 14.695 1.00 61.44 C ATOM 853 C GLU A 58 7.361 -12.133 14.230 1.00 5.21 C ATOM 854 O GLU A 58 8.209 -12.026 13.344 1.00 32.31 O ATOM 855 CB GLU A 58 5.577 -13.869 13.986 1.00 15.11 C ATOM 856 CG GLU A 58 5.624 -15.209 13.272 1.00 71.30 C ATOM 857 CD GLU A 58 4.615 -16.199 13.822 1.00 62.13 C ATOM 858 OE1 GLU A 58 3.454 -15.798 14.049 1.00 45.01 O ATOM 859 OE2 GLU A 58 4.986 -17.374 14.025 1.00 41.02 O ATOM 0 H GLU A 58 5.730 -13.640 16.442 1.00 44.10 H new ATOM 0 HA GLU A 58 7.645 -14.241 14.439 1.00 61.44 H new ATOM 0 HB2 GLU A 58 4.769 -13.885 14.717 1.00 15.11 H new ATOM 0 HB3 GLU A 58 5.337 -13.090 13.263 1.00 15.11 H new ATOM 0 HG2 GLU A 58 5.436 -15.057 12.209 1.00 71.30 H new ATOM 0 HG3 GLU A 58 6.626 -15.629 13.362 1.00 71.30 H new ATOM 866 N ALA A 59 6.811 -11.085 14.835 1.00 63.10 N ATOM 867 CA ALA A 59 7.182 -9.720 14.485 1.00 0.52 C ATOM 868 C ALA A 59 8.683 -9.501 14.640 1.00 23.42 C ATOM 869 O ALA A 59 9.259 -8.612 14.013 1.00 53.15 O ATOM 870 CB ALA A 59 6.411 -8.727 15.343 1.00 23.22 C ATOM 0 H ALA A 59 6.107 -11.156 15.570 1.00 63.10 H new ATOM 0 HA ALA A 59 6.924 -9.557 13.439 1.00 0.52 H new ATOM 0 HB1 ALA A 59 6.698 -7.711 15.071 1.00 23.22 H new ATOM 0 HB2 ALA A 59 5.341 -8.858 15.179 1.00 23.22 H new ATOM 0 HB3 ALA A 59 6.641 -8.900 16.394 1.00 23.22 H new ATOM 876 N ILE A 60 9.311 -10.318 15.480 1.00 45.34 N ATOM 877 CA ILE A 60 10.746 -10.213 15.716 1.00 70.41 C ATOM 878 C ILE A 60 11.525 -10.285 14.407 1.00 24.12 C ATOM 879 O ILE A 60 12.435 -9.490 14.169 1.00 71.33 O ATOM 880 CB ILE A 60 11.244 -11.325 16.658 1.00 34.24 C ATOM 881 CG1 ILE A 60 10.492 -11.269 17.990 1.00 24.02 C ATOM 882 CG2 ILE A 60 12.743 -11.197 16.884 1.00 53.03 C ATOM 883 CD1 ILE A 60 10.714 -9.983 18.755 1.00 11.10 C ATOM 0 H ILE A 60 8.849 -11.059 16.008 1.00 45.34 H new ATOM 0 HA ILE A 60 10.919 -9.245 16.186 1.00 70.41 H new ATOM 0 HB ILE A 60 11.048 -12.291 16.192 1.00 34.24 H new ATOM 0 HG12 ILE A 60 9.425 -11.391 17.801 1.00 24.02 H new ATOM 0 HG13 ILE A 60 10.804 -12.110 18.610 1.00 24.02 H new ATOM 0 HG21 ILE A 60 13.079 -11.990 17.552 1.00 53.03 H new ATOM 0 HG22 ILE A 60 13.263 -11.281 15.930 1.00 53.03 H new ATOM 0 HG23 ILE A 60 12.962 -10.228 17.332 1.00 53.03 H new ATOM 0 HD11 ILE A 60 10.151 -10.013 19.688 1.00 11.10 H new ATOM 0 HD12 ILE A 60 11.775 -9.869 18.975 1.00 11.10 H new ATOM 0 HD13 ILE A 60 10.375 -9.139 18.154 1.00 11.10 H new ATOM 895 N LYS A 61 11.162 -11.242 13.560 1.00 30.33 N ATOM 896 CA LYS A 61 11.824 -11.417 12.273 1.00 20.51 C ATOM 897 C LYS A 61 11.221 -10.492 11.221 1.00 64.11 C ATOM 898 O LYS A 61 11.932 -9.961 10.368 1.00 15.13 O ATOM 899 CB LYS A 61 11.712 -12.873 11.812 1.00 14.54 C ATOM 900 CG LYS A 61 10.288 -13.401 11.809 1.00 74.04 C ATOM 901 CD LYS A 61 10.209 -14.787 11.191 1.00 70.10 C ATOM 902 CE LYS A 61 10.122 -14.717 9.674 1.00 30.31 C ATOM 903 NZ LYS A 61 11.238 -15.455 9.020 1.00 42.30 N ATOM 0 H LYS A 61 10.412 -11.909 13.742 1.00 30.33 H new ATOM 0 HA LYS A 61 12.876 -11.161 12.396 1.00 20.51 H new ATOM 0 HB2 LYS A 61 12.125 -12.960 10.807 1.00 14.54 H new ATOM 0 HB3 LYS A 61 12.322 -13.500 12.463 1.00 14.54 H new ATOM 0 HG2 LYS A 61 9.909 -13.435 12.831 1.00 74.04 H new ATOM 0 HG3 LYS A 61 9.646 -12.717 11.254 1.00 74.04 H new ATOM 0 HD2 LYS A 61 11.086 -15.366 11.480 1.00 70.10 H new ATOM 0 HD3 LYS A 61 9.338 -15.312 11.583 1.00 70.10 H new ATOM 0 HE2 LYS A 61 9.170 -15.133 9.345 1.00 30.31 H new ATOM 0 HE3 LYS A 61 10.141 -13.674 9.357 1.00 30.31 H new ATOM 0 HZ1 LYS A 61 11.143 -15.384 7.987 1.00 42.30 H new ATOM 0 HZ2 LYS A 61 12.146 -15.042 9.314 1.00 42.30 H new ATOM 0 HZ3 LYS A 61 11.205 -16.455 9.302 1.00 42.30 H new ATOM 917 N ASN A 62 9.908 -10.303 11.288 1.00 15.25 N ATOM 918 CA ASN A 62 9.210 -9.440 10.342 1.00 71.33 C ATOM 919 C ASN A 62 9.691 -7.998 10.464 1.00 54.50 C ATOM 920 O ASN A 62 9.613 -7.224 9.510 1.00 13.22 O ATOM 921 CB ASN A 62 7.699 -9.508 10.576 1.00 64.04 C ATOM 922 CG ASN A 62 6.968 -10.194 9.438 1.00 43.13 C ATOM 923 OD1 ASN A 62 6.990 -11.419 9.321 1.00 74.24 O ATOM 924 ND2 ASN A 62 6.317 -9.404 8.592 1.00 34.11 N ATOM 0 H ASN A 62 9.305 -10.736 11.988 1.00 15.25 H new ATOM 0 HA ASN A 62 9.431 -9.793 9.335 1.00 71.33 H new ATOM 0 HB2 ASN A 62 7.502 -10.042 11.505 1.00 64.04 H new ATOM 0 HB3 ASN A 62 7.307 -8.498 10.699 1.00 64.04 H new ATOM 0 HD21 ASN A 62 5.808 -9.808 7.806 1.00 34.11 H new ATOM 0 HD22 ASN A 62 6.326 -8.393 8.728 1.00 34.11 H new ATOM 931 N ALA A 63 10.188 -7.643 11.644 1.00 30.34 N ATOM 932 CA ALA A 63 10.684 -6.295 11.891 1.00 72.01 C ATOM 933 C ALA A 63 12.192 -6.217 11.677 1.00 14.10 C ATOM 934 O ALA A 63 12.909 -7.213 11.774 1.00 1.32 O ATOM 935 CB ALA A 63 10.325 -5.850 13.301 1.00 21.41 C ATOM 0 H ALA A 63 10.258 -8.271 12.445 1.00 30.34 H new ATOM 0 HA ALA A 63 10.207 -5.623 11.178 1.00 72.01 H new ATOM 0 HB1 ALA A 63 10.702 -4.841 13.471 1.00 21.41 H new ATOM 0 HB2 ALA A 63 9.242 -5.857 13.420 1.00 21.41 H new ATOM 0 HB3 ALA A 63 10.774 -6.532 14.023 1.00 21.41 H new ATOM 941 N PRO A 64 12.686 -5.006 11.378 1.00 72.41 N ATOM 942 CA PRO A 64 14.113 -4.770 11.144 1.00 44.12 C ATOM 943 C PRO A 64 14.939 -4.900 12.419 1.00 63.10 C ATOM 944 O PRO A 64 14.648 -4.256 13.427 1.00 51.01 O ATOM 945 CB PRO A 64 14.154 -3.330 10.625 1.00 61.30 C ATOM 946 CG PRO A 64 12.930 -2.692 11.184 1.00 53.43 C ATOM 947 CD PRO A 64 11.889 -3.775 11.246 1.00 71.22 C ATOM 0 HA PRO A 64 14.539 -5.499 10.454 1.00 44.12 H new ATOM 0 HB2 PRO A 64 15.056 -2.815 10.957 1.00 61.30 H new ATOM 0 HB3 PRO A 64 14.153 -3.302 9.535 1.00 61.30 H new ATOM 0 HG2 PRO A 64 13.123 -2.279 12.174 1.00 53.43 H new ATOM 0 HG3 PRO A 64 12.598 -1.867 10.554 1.00 53.43 H new ATOM 0 HD2 PRO A 64 11.217 -3.638 12.093 1.00 71.22 H new ATOM 0 HD3 PRO A 64 11.271 -3.791 10.348 1.00 71.22 H new ATOM 955 N ARG A 65 15.971 -5.737 12.368 1.00 52.54 N ATOM 956 CA ARG A 65 16.838 -5.951 13.519 1.00 24.24 C ATOM 957 C ARG A 65 18.245 -5.426 13.246 1.00 14.53 C ATOM 958 O ARG A 65 18.668 -5.280 12.099 1.00 33.03 O ATOM 959 CB ARG A 65 16.898 -7.439 13.870 1.00 72.23 C ATOM 960 CG ARG A 65 17.003 -8.347 12.655 1.00 33.12 C ATOM 961 CD ARG A 65 15.636 -8.845 12.212 1.00 51.30 C ATOM 962 NE ARG A 65 15.637 -10.280 11.941 1.00 2.13 N ATOM 963 CZ ARG A 65 16.196 -10.824 10.866 1.00 21.53 C ATOM 964 NH1 ARG A 65 16.796 -10.057 9.966 1.00 32.53 N ATOM 965 NH2 ARG A 65 16.156 -12.139 10.690 1.00 22.01 N ATOM 0 H ARG A 65 16.226 -6.277 11.541 1.00 52.54 H new ATOM 0 HA ARG A 65 16.421 -5.401 14.363 1.00 24.24 H new ATOM 0 HB2 ARG A 65 17.754 -7.616 14.521 1.00 72.23 H new ATOM 0 HB3 ARG A 65 16.006 -7.706 14.437 1.00 72.23 H new ATOM 0 HG2 ARG A 65 17.478 -7.807 11.836 1.00 33.12 H new ATOM 0 HG3 ARG A 65 17.643 -9.198 12.889 1.00 33.12 H new ATOM 0 HD2 ARG A 65 14.901 -8.623 12.986 1.00 51.30 H new ATOM 0 HD3 ARG A 65 15.327 -8.307 11.316 1.00 51.30 H new ATOM 0 HE ARG A 65 15.184 -10.898 12.614 1.00 2.13 H new ATOM 0 HH11 ARG A 65 16.829 -9.046 10.098 1.00 32.53 H new ATOM 0 HH12 ARG A 65 17.224 -10.478 9.142 1.00 32.53 H new ATOM 0 HH21 ARG A 65 15.696 -12.732 11.380 1.00 22.01 H new ATOM 0 HH22 ARG A 65 16.585 -12.556 9.864 1.00 22.01 H new ATOM 979 N PRO A 66 18.987 -5.133 14.324 1.00 10.15 N ATOM 980 CA PRO A 66 20.356 -4.619 14.227 1.00 43.21 C ATOM 981 C PRO A 66 21.335 -5.671 13.717 1.00 44.32 C ATOM 982 O PRO A 66 21.810 -5.593 12.584 1.00 61.02 O ATOM 983 CB PRO A 66 20.693 -4.230 15.669 1.00 53.44 C ATOM 984 CG PRO A 66 19.814 -5.091 16.508 1.00 22.33 C ATOM 985 CD PRO A 66 18.547 -5.282 15.722 1.00 51.22 C ATOM 0 HA PRO A 66 20.432 -3.793 13.520 1.00 43.21 H new ATOM 0 HB2 PRO A 66 21.746 -4.404 15.890 1.00 53.44 H new ATOM 0 HB3 PRO A 66 20.500 -3.172 15.849 1.00 53.44 H new ATOM 0 HG2 PRO A 66 20.291 -6.048 16.717 1.00 22.33 H new ATOM 0 HG3 PRO A 66 19.609 -4.620 17.469 1.00 22.33 H new ATOM 0 HD2 PRO A 66 18.106 -6.262 15.902 1.00 51.22 H new ATOM 0 HD3 PRO A 66 17.794 -4.540 15.987 1.00 51.22 H new TER 993 PRO A 66