USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=11 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 23 ASN : amide:sc= -2.71 X(o=-9.5,f=-9.2!) USER MOD Set 1.2: A 43 GLN : amide:sc= -2.78 K(o=-9.5,f=-7.9) USER MOD Set 1.3: A 44 ASN : amide:sc= -3.98! C(o=-9.5!,f=-16!) USER MOD Single : A 1 VAL N :NH3+ 158:sc= -0.166 (180deg=-0.612) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -160:sc= -0.19 (180deg=-0.766) USER MOD Single : A 19 HIS : no HD1:sc= -5.96! C(o=-6!,f=-6.8!) USER MOD Single : A 26 LYS NZ :NH3+ -139:sc= 1.19 (180deg=0.0606) USER MOD Single : A 32 HIS : no HD1:sc= -0.122 X(o=-0.12,f=-0.26) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -128:sc= -0.704 (180deg=-5.09!) USER MOD Single : A 40 TYR OH : rot -59:sc= 0.866 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.116 X(o=-0.12,f=0) USER MOD Single : A 47 HIS : no HD1:sc= -3.92 K(o=-3.9,f=-4.7!) USER MOD Single : A 49 LYS NZ :NH3+ -125:sc= -0.479 (180deg=-2.48!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0142 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -2.519 -6.930 3.114 1.00 52.34 N ATOM 2 CA VAL A 1 -2.691 -6.000 4.223 1.00 10.13 C ATOM 3 C VAL A 1 -4.107 -6.068 4.783 1.00 34.23 C ATOM 4 O VAL A 1 -5.052 -6.471 4.103 1.00 3.53 O ATOM 5 CB VAL A 1 -2.390 -4.552 3.794 1.00 41.31 C ATOM 6 CG1 VAL A 1 -0.889 -4.316 3.726 1.00 2.33 C ATOM 7 CG2 VAL A 1 -3.047 -4.246 2.456 1.00 3.53 C ATOM 0 H1 VAL A 1 -1.720 -6.622 2.524 1.00 52.34 H new ATOM 0 H2 VAL A 1 -2.328 -7.882 3.486 1.00 52.34 H new ATOM 0 H3 VAL A 1 -3.386 -6.950 2.540 1.00 52.34 H new ATOM 0 HA VAL A 1 -1.983 -6.297 4.997 1.00 10.13 H new ATOM 0 HB VAL A 1 -2.806 -3.876 4.541 1.00 41.31 H new ATOM 0 HG11 VAL A 1 -0.696 -3.287 3.421 1.00 2.33 H new ATOM 0 HG12 VAL A 1 -0.448 -4.493 4.707 1.00 2.33 H new ATOM 0 HG13 VAL A 1 -0.446 -4.999 3.001 1.00 2.33 H new ATOM 0 HG21 VAL A 1 -2.824 -3.219 2.168 1.00 3.53 H new ATOM 0 HG22 VAL A 1 -2.662 -4.927 1.697 1.00 3.53 H new ATOM 0 HG23 VAL A 1 -4.126 -4.372 2.543 1.00 3.53 H new ATOM 17 N PRO A 2 -4.262 -5.666 6.053 1.00 5.44 N ATOM 18 CA PRO A 2 -5.560 -5.671 6.733 1.00 12.33 C ATOM 19 C PRO A 2 -6.508 -4.613 6.180 1.00 55.42 C ATOM 20 O PRO A 2 -6.178 -3.427 6.140 1.00 25.44 O ATOM 21 CB PRO A 2 -5.200 -5.358 8.188 1.00 52.31 C ATOM 22 CG PRO A 2 -3.915 -4.609 8.107 1.00 1.13 C ATOM 23 CD PRO A 2 -3.180 -5.174 6.923 1.00 1.13 C ATOM 0 HA PRO A 2 -6.084 -6.618 6.603 1.00 12.33 H new ATOM 0 HB2 PRO A 2 -5.976 -4.762 8.669 1.00 52.31 H new ATOM 0 HB3 PRO A 2 -5.090 -6.271 8.774 1.00 52.31 H new ATOM 0 HG2 PRO A 2 -4.093 -3.541 7.982 1.00 1.13 H new ATOM 0 HG3 PRO A 2 -3.334 -4.731 9.021 1.00 1.13 H new ATOM 0 HD2 PRO A 2 -2.577 -4.415 6.424 1.00 1.13 H new ATOM 0 HD3 PRO A 2 -2.503 -5.977 7.216 1.00 1.13 H new ATOM 31 N VAL A 3 -7.690 -5.048 5.753 1.00 23.11 N ATOM 32 CA VAL A 3 -8.687 -4.138 5.203 1.00 0.21 C ATOM 33 C VAL A 3 -9.963 -4.882 4.828 1.00 72.53 C ATOM 34 O VAL A 3 -9.919 -6.035 4.399 1.00 2.21 O ATOM 35 CB VAL A 3 -8.151 -3.402 3.961 1.00 43.03 C ATOM 36 CG1 VAL A 3 -7.666 -4.398 2.918 1.00 0.30 C ATOM 37 CG2 VAL A 3 -9.220 -2.488 3.381 1.00 45.03 C ATOM 0 H VAL A 3 -7.980 -6.026 5.778 1.00 23.11 H new ATOM 0 HA VAL A 3 -8.911 -3.407 5.980 1.00 0.21 H new ATOM 0 HB VAL A 3 -7.304 -2.786 4.262 1.00 43.03 H new ATOM 0 HG11 VAL A 3 -7.291 -3.860 2.048 1.00 0.30 H new ATOM 0 HG12 VAL A 3 -6.867 -5.007 3.340 1.00 0.30 H new ATOM 0 HG13 VAL A 3 -8.493 -5.042 2.618 1.00 0.30 H new ATOM 0 HG21 VAL A 3 -8.824 -1.976 2.504 1.00 45.03 H new ATOM 0 HG22 VAL A 3 -10.089 -3.081 3.094 1.00 45.03 H new ATOM 0 HG23 VAL A 3 -9.514 -1.752 4.129 1.00 45.03 H new ATOM 47 N GLY A 4 -11.101 -4.215 4.992 1.00 75.13 N ATOM 48 CA GLY A 4 -12.375 -4.829 4.665 1.00 71.20 C ATOM 49 C GLY A 4 -13.385 -4.702 5.788 1.00 20.53 C ATOM 50 O GLY A 4 -13.639 -3.604 6.283 1.00 62.21 O ATOM 0 H GLY A 4 -11.164 -3.260 5.345 1.00 75.13 H new ATOM 0 HA2 GLY A 4 -12.778 -4.366 3.764 1.00 71.20 H new ATOM 0 HA3 GLY A 4 -12.219 -5.884 4.438 1.00 71.20 H new ATOM 54 N SER A 5 -13.964 -5.829 6.191 1.00 11.13 N ATOM 55 CA SER A 5 -14.956 -5.839 7.260 1.00 55.53 C ATOM 56 C SER A 5 -14.351 -5.340 8.568 1.00 3.22 C ATOM 57 O SER A 5 -15.069 -4.961 9.493 1.00 15.30 O ATOM 58 CB SER A 5 -15.519 -7.249 7.450 1.00 42.44 C ATOM 59 OG SER A 5 -16.914 -7.278 7.206 1.00 35.11 O ATOM 0 H SER A 5 -13.763 -6.747 5.793 1.00 11.13 H new ATOM 0 HA SER A 5 -15.766 -5.168 6.976 1.00 55.53 H new ATOM 0 HB2 SER A 5 -15.014 -7.940 6.775 1.00 42.44 H new ATOM 0 HB3 SER A 5 -15.317 -7.591 8.465 1.00 42.44 H new ATOM 0 HG SER A 5 -17.249 -8.190 7.332 1.00 35.11 H new ATOM 65 N ASP A 6 -13.024 -5.344 8.638 1.00 52.53 N ATOM 66 CA ASP A 6 -12.320 -4.891 9.832 1.00 42.23 C ATOM 67 C ASP A 6 -12.253 -3.368 9.879 1.00 54.53 C ATOM 68 O ASP A 6 -12.651 -2.748 10.866 1.00 70.21 O ATOM 69 CB ASP A 6 -10.908 -5.477 9.870 1.00 44.23 C ATOM 70 CG ASP A 6 -10.188 -5.340 8.542 1.00 10.43 C ATOM 71 OD1 ASP A 6 -10.325 -6.248 7.696 1.00 24.33 O ATOM 72 OD2 ASP A 6 -9.489 -4.323 8.349 1.00 30.21 O ATOM 0 H ASP A 6 -12.414 -5.656 7.882 1.00 52.53 H new ATOM 0 HA ASP A 6 -12.874 -5.239 10.704 1.00 42.23 H new ATOM 0 HB2 ASP A 6 -10.330 -4.975 10.647 1.00 44.23 H new ATOM 0 HB3 ASP A 6 -10.962 -6.531 10.144 1.00 44.23 H new ATOM 77 N CYS A 7 -11.747 -2.769 8.806 1.00 72.14 N ATOM 78 CA CYS A 7 -11.627 -1.319 8.724 1.00 45.41 C ATOM 79 C CYS A 7 -11.440 -0.869 7.278 1.00 43.13 C ATOM 80 O CYS A 7 -10.830 -1.572 6.473 1.00 74.52 O ATOM 81 CB CYS A 7 -10.451 -0.835 9.576 1.00 54.22 C ATOM 82 SG CYS A 7 -10.232 0.974 9.582 1.00 73.31 S ATOM 0 H CYS A 7 -11.413 -3.267 7.981 1.00 72.14 H new ATOM 0 HA CYS A 7 -12.549 -0.881 9.106 1.00 45.41 H new ATOM 0 HB2 CYS A 7 -10.594 -1.176 10.601 1.00 54.22 H new ATOM 0 HB3 CYS A 7 -9.536 -1.300 9.210 1.00 54.22 H new ATOM 87 N GLU A 8 -11.968 0.308 6.957 1.00 75.35 N ATOM 88 CA GLU A 8 -11.860 0.851 5.607 1.00 32.55 C ATOM 89 C GLU A 8 -10.876 2.016 5.567 1.00 24.32 C ATOM 90 O GLU A 8 -11.208 3.154 5.897 1.00 15.30 O ATOM 91 CB GLU A 8 -13.231 1.310 5.107 1.00 73.51 C ATOM 92 CG GLU A 8 -13.947 2.245 6.066 1.00 15.31 C ATOM 93 CD GLU A 8 -15.108 1.576 6.776 1.00 11.23 C ATOM 94 OE1 GLU A 8 -14.858 0.793 7.716 1.00 65.23 O ATOM 95 OE2 GLU A 8 -16.268 1.837 6.392 1.00 24.12 O ATOM 0 H GLU A 8 -12.474 0.904 7.612 1.00 75.35 H new ATOM 0 HA GLU A 8 -11.489 0.061 4.954 1.00 32.55 H new ATOM 0 HB2 GLU A 8 -13.109 1.812 4.147 1.00 73.51 H new ATOM 0 HB3 GLU A 8 -13.856 0.434 4.932 1.00 73.51 H new ATOM 0 HG2 GLU A 8 -13.237 2.613 6.806 1.00 15.31 H new ATOM 0 HG3 GLU A 8 -14.313 3.112 5.516 1.00 15.31 H new ATOM 102 N PRO A 9 -9.633 1.726 5.154 1.00 60.22 N ATOM 103 CA PRO A 9 -8.574 2.735 5.060 1.00 11.24 C ATOM 104 C PRO A 9 -8.822 3.732 3.934 1.00 44.53 C ATOM 105 O PRO A 9 -8.820 3.369 2.757 1.00 10.23 O ATOM 106 CB PRO A 9 -7.319 1.907 4.775 1.00 3.14 C ATOM 107 CG PRO A 9 -7.824 0.665 4.126 1.00 43.00 C ATOM 108 CD PRO A 9 -9.166 0.390 4.745 1.00 11.32 C ATOM 0 HA PRO A 9 -8.506 3.340 5.964 1.00 11.24 H new ATOM 0 HB2 PRO A 9 -6.631 2.443 4.122 1.00 3.14 H new ATOM 0 HB3 PRO A 9 -6.777 1.681 5.693 1.00 3.14 H new ATOM 0 HG2 PRO A 9 -7.911 0.796 3.047 1.00 43.00 H new ATOM 0 HG3 PRO A 9 -7.140 -0.167 4.291 1.00 43.00 H new ATOM 0 HD2 PRO A 9 -9.849 -0.074 4.034 1.00 11.32 H new ATOM 0 HD3 PRO A 9 -9.085 -0.286 5.597 1.00 11.32 H new ATOM 116 N LYS A 10 -9.034 4.992 4.301 1.00 62.25 N ATOM 117 CA LYS A 10 -9.281 6.043 3.321 1.00 12.10 C ATOM 118 C LYS A 10 -8.509 7.310 3.676 1.00 72.12 C ATOM 119 O LYS A 10 -8.719 8.365 3.076 1.00 4.31 O ATOM 120 CB LYS A 10 -10.778 6.351 3.240 1.00 11.21 C ATOM 121 CG LYS A 10 -11.481 5.656 2.087 1.00 63.11 C ATOM 122 CD LYS A 10 -12.532 4.677 2.583 1.00 65.11 C ATOM 123 CE LYS A 10 -13.709 4.589 1.624 1.00 44.23 C ATOM 124 NZ LYS A 10 -13.897 3.207 1.102 1.00 14.22 N ATOM 0 H LYS A 10 -9.040 5.310 5.270 1.00 62.25 H new ATOM 0 HA LYS A 10 -8.936 5.688 2.350 1.00 12.10 H new ATOM 0 HB2 LYS A 10 -11.252 6.054 4.175 1.00 11.21 H new ATOM 0 HB3 LYS A 10 -10.914 7.428 3.141 1.00 11.21 H new ATOM 0 HG2 LYS A 10 -11.951 6.401 1.444 1.00 63.11 H new ATOM 0 HG3 LYS A 10 -10.748 5.127 1.479 1.00 63.11 H new ATOM 0 HD2 LYS A 10 -12.084 3.690 2.702 1.00 65.11 H new ATOM 0 HD3 LYS A 10 -12.885 4.988 3.566 1.00 65.11 H new ATOM 0 HE2 LYS A 10 -14.617 4.912 2.133 1.00 44.23 H new ATOM 0 HE3 LYS A 10 -13.550 5.274 0.791 1.00 44.23 H new ATOM 0 HZ1 LYS A 10 -14.709 3.189 0.452 1.00 14.22 H new ATOM 0 HZ2 LYS A 10 -13.040 2.908 0.594 1.00 14.22 H new ATOM 0 HZ3 LYS A 10 -14.074 2.558 1.895 1.00 14.22 H new ATOM 138 N LEU A 11 -7.616 7.199 4.652 1.00 25.53 N ATOM 139 CA LEU A 11 -6.810 8.335 5.086 1.00 54.20 C ATOM 140 C LEU A 11 -5.821 7.920 6.170 1.00 32.31 C ATOM 141 O LEU A 11 -6.212 7.605 7.295 1.00 41.52 O ATOM 142 CB LEU A 11 -7.713 9.456 5.605 1.00 23.13 C ATOM 143 CG LEU A 11 -7.620 10.790 4.864 1.00 4.34 C ATOM 144 CD1 LEU A 11 -8.947 11.529 4.927 1.00 53.30 C ATOM 145 CD2 LEU A 11 -6.503 11.646 5.445 1.00 70.21 C ATOM 0 H LEU A 11 -7.431 6.333 5.159 1.00 25.53 H new ATOM 0 HA LEU A 11 -6.246 8.698 4.227 1.00 54.20 H new ATOM 0 HB2 LEU A 11 -8.746 9.112 5.564 1.00 23.13 H new ATOM 0 HB3 LEU A 11 -7.477 9.629 6.655 1.00 23.13 H new ATOM 0 HG LEU A 11 -7.389 10.587 3.818 1.00 4.34 H new ATOM 0 HD11 LEU A 11 -8.862 12.476 4.394 1.00 53.30 H new ATOM 0 HD12 LEU A 11 -9.724 10.921 4.464 1.00 53.30 H new ATOM 0 HD13 LEU A 11 -9.208 11.720 5.968 1.00 53.30 H new ATOM 0 HD21 LEU A 11 -6.451 12.592 4.906 1.00 70.21 H new ATOM 0 HD22 LEU A 11 -6.704 11.840 6.499 1.00 70.21 H new ATOM 0 HD23 LEU A 11 -5.553 11.120 5.347 1.00 70.21 H new ATOM 157 N CYS A 12 -4.538 7.922 5.825 1.00 1.43 N ATOM 158 CA CYS A 12 -3.491 7.548 6.769 1.00 73.24 C ATOM 159 C CYS A 12 -2.129 8.046 6.295 1.00 23.42 C ATOM 160 O CYS A 12 -2.019 8.695 5.255 1.00 51.33 O ATOM 161 CB CYS A 12 -3.457 6.029 6.948 1.00 34.21 C ATOM 162 SG CYS A 12 -3.055 5.109 5.428 1.00 44.31 S ATOM 0 H CYS A 12 -4.198 8.179 4.898 1.00 1.43 H new ATOM 0 HA CYS A 12 -3.716 8.015 7.728 1.00 73.24 H new ATOM 0 HB2 CYS A 12 -2.723 5.781 7.715 1.00 34.21 H new ATOM 0 HB3 CYS A 12 -4.427 5.696 7.316 1.00 34.21 H new ATOM 167 N THR A 13 -1.091 7.736 7.067 1.00 40.25 N ATOM 168 CA THR A 13 0.264 8.152 6.728 1.00 41.13 C ATOM 169 C THR A 13 1.197 6.951 6.618 1.00 14.11 C ATOM 170 O THR A 13 1.078 5.990 7.377 1.00 13.15 O ATOM 171 CB THR A 13 0.829 9.132 7.773 1.00 12.40 C ATOM 172 OG1 THR A 13 -0.222 9.597 8.627 1.00 15.20 O ATOM 173 CG2 THR A 13 1.500 10.318 7.096 1.00 24.40 C ATOM 0 H THR A 13 -1.164 7.198 7.931 1.00 40.25 H new ATOM 0 HA THR A 13 0.208 8.655 5.762 1.00 41.13 H new ATOM 0 HB THR A 13 1.574 8.604 8.368 1.00 12.40 H new ATOM 0 HG1 THR A 13 0.146 10.218 9.290 1.00 15.20 H new ATOM 0 HG21 THR A 13 1.891 10.996 7.854 1.00 24.40 H new ATOM 0 HG22 THR A 13 2.318 9.964 6.469 1.00 24.40 H new ATOM 0 HG23 THR A 13 0.772 10.845 6.479 1.00 24.40 H new ATOM 181 N MET A 14 2.125 7.013 5.669 1.00 53.21 N ATOM 182 CA MET A 14 3.079 5.930 5.462 1.00 2.20 C ATOM 183 C MET A 14 4.257 6.053 6.424 1.00 60.44 C ATOM 184 O MET A 14 4.552 7.138 6.923 1.00 4.41 O ATOM 185 CB MET A 14 3.583 5.935 4.017 1.00 34.53 C ATOM 186 CG MET A 14 2.479 6.126 2.990 1.00 50.02 C ATOM 187 SD MET A 14 3.098 6.116 1.296 1.00 15.21 S ATOM 188 CE MET A 14 4.210 7.519 1.334 1.00 41.41 C ATOM 0 H MET A 14 2.237 7.801 5.031 1.00 53.21 H new ATOM 0 HA MET A 14 2.569 4.987 5.658 1.00 2.20 H new ATOM 0 HB2 MET A 14 4.319 6.731 3.900 1.00 34.53 H new ATOM 0 HB3 MET A 14 4.096 4.994 3.816 1.00 34.53 H new ATOM 0 HG2 MET A 14 1.738 5.335 3.107 1.00 50.02 H new ATOM 0 HG3 MET A 14 1.969 7.070 3.181 1.00 50.02 H new ATOM 0 HE1 MET A 14 4.395 7.865 0.317 1.00 41.41 H new ATOM 0 HE2 MET A 14 3.760 8.324 1.915 1.00 41.41 H new ATOM 0 HE3 MET A 14 5.153 7.223 1.794 1.00 41.41 H new ATOM 198 N ASP A 15 4.925 4.933 6.679 1.00 44.34 N ATOM 199 CA ASP A 15 6.072 4.916 7.580 1.00 34.30 C ATOM 200 C ASP A 15 6.710 3.531 7.621 1.00 74.41 C ATOM 201 O ASP A 15 6.226 2.594 6.984 1.00 62.41 O ATOM 202 CB ASP A 15 5.647 5.337 8.988 1.00 70.13 C ATOM 203 CG ASP A 15 6.768 6.014 9.752 1.00 34.12 C ATOM 204 OD1 ASP A 15 7.889 6.099 9.209 1.00 32.43 O ATOM 205 OD2 ASP A 15 6.524 6.458 10.894 1.00 54.12 O ATOM 0 H ASP A 15 4.692 4.026 6.275 1.00 44.34 H new ATOM 0 HA ASP A 15 6.809 5.625 7.204 1.00 34.30 H new ATOM 0 HB2 ASP A 15 4.796 6.015 8.920 1.00 70.13 H new ATOM 0 HB3 ASP A 15 5.312 4.459 9.541 1.00 70.13 H new ATOM 210 N LEU A 16 7.798 3.408 8.373 1.00 51.23 N ATOM 211 CA LEU A 16 8.504 2.137 8.496 1.00 14.41 C ATOM 212 C LEU A 16 8.396 1.590 9.916 1.00 53.32 C ATOM 213 O LEU A 16 9.395 1.202 10.521 1.00 44.44 O ATOM 214 CB LEU A 16 9.975 2.309 8.114 1.00 12.30 C ATOM 215 CG LEU A 16 10.673 1.069 7.555 1.00 34.32 C ATOM 216 CD1 LEU A 16 10.695 1.108 6.035 1.00 33.11 C ATOM 217 CD2 LEU A 16 12.086 0.957 8.108 1.00 12.13 C ATOM 0 H LEU A 16 8.211 4.173 8.907 1.00 51.23 H new ATOM 0 HA LEU A 16 8.039 1.424 7.815 1.00 14.41 H new ATOM 0 HB2 LEU A 16 10.047 3.106 7.374 1.00 12.30 H new ATOM 0 HB3 LEU A 16 10.522 2.643 8.996 1.00 12.30 H new ATOM 0 HG LEU A 16 10.112 0.188 7.867 1.00 34.32 H new ATOM 0 HD11 LEU A 16 11.196 0.217 5.655 1.00 33.11 H new ATOM 0 HD12 LEU A 16 9.673 1.139 5.657 1.00 33.11 H new ATOM 0 HD13 LEU A 16 11.232 1.996 5.702 1.00 33.11 H new ATOM 0 HD21 LEU A 16 12.567 0.069 7.699 1.00 12.13 H new ATOM 0 HD22 LEU A 16 12.658 1.841 7.827 1.00 12.13 H new ATOM 0 HD23 LEU A 16 12.046 0.881 9.195 1.00 12.13 H new ATOM 229 N VAL A 17 7.175 1.560 10.442 1.00 43.12 N ATOM 230 CA VAL A 17 6.936 1.057 11.789 1.00 13.22 C ATOM 231 C VAL A 17 6.182 -0.267 11.755 1.00 31.53 C ATOM 232 O VAL A 17 4.961 -0.320 11.906 1.00 1.42 O ATOM 233 CB VAL A 17 6.136 2.069 12.632 1.00 64.21 C ATOM 234 CG1 VAL A 17 6.054 1.611 14.080 1.00 22.40 C ATOM 235 CG2 VAL A 17 6.761 3.452 12.537 1.00 41.55 C ATOM 0 H VAL A 17 6.337 1.878 9.956 1.00 43.12 H new ATOM 0 HA VAL A 17 7.913 0.904 12.248 1.00 13.22 H new ATOM 0 HB VAL A 17 5.122 2.125 12.236 1.00 64.21 H new ATOM 0 HG11 VAL A 17 5.486 2.338 14.660 1.00 22.40 H new ATOM 0 HG12 VAL A 17 5.558 0.641 14.127 1.00 22.40 H new ATOM 0 HG13 VAL A 17 7.060 1.525 14.492 1.00 22.40 H new ATOM 0 HG21 VAL A 17 6.184 4.154 13.138 1.00 41.55 H new ATOM 0 HG22 VAL A 17 7.786 3.414 12.907 1.00 41.55 H new ATOM 0 HG23 VAL A 17 6.763 3.780 11.498 1.00 41.55 H new ATOM 245 N PRO A 18 6.925 -1.366 11.553 1.00 14.10 N ATOM 246 CA PRO A 18 6.348 -2.712 11.496 1.00 74.23 C ATOM 247 C PRO A 18 5.843 -3.185 12.855 1.00 54.23 C ATOM 248 O PRO A 18 6.624 -3.373 13.787 1.00 22.44 O ATOM 249 CB PRO A 18 7.519 -3.580 11.029 1.00 74.51 C ATOM 250 CG PRO A 18 8.736 -2.837 11.459 1.00 61.33 C ATOM 251 CD PRO A 18 8.385 -1.378 11.365 1.00 21.13 C ATOM 0 HA PRO A 18 5.479 -2.755 10.840 1.00 74.23 H new ATOM 0 HB2 PRO A 18 7.481 -4.572 11.479 1.00 74.51 H new ATOM 0 HB3 PRO A 18 7.502 -3.720 9.948 1.00 74.51 H new ATOM 0 HG2 PRO A 18 9.018 -3.106 12.477 1.00 61.33 H new ATOM 0 HG3 PRO A 18 9.586 -3.076 10.819 1.00 61.33 H new ATOM 0 HD2 PRO A 18 8.894 -0.792 12.131 1.00 21.13 H new ATOM 0 HD3 PRO A 18 8.669 -0.958 10.400 1.00 21.13 H new ATOM 259 N HIS A 19 4.531 -3.375 12.960 1.00 22.11 N ATOM 260 CA HIS A 19 3.922 -3.827 14.206 1.00 61.20 C ATOM 261 C HIS A 19 2.853 -4.881 13.937 1.00 74.45 C ATOM 262 O HIS A 19 2.414 -5.059 12.800 1.00 72.42 O ATOM 263 CB HIS A 19 3.311 -2.645 14.958 1.00 11.41 C ATOM 264 CG HIS A 19 4.194 -2.101 16.038 1.00 4.33 C ATOM 265 ND1 HIS A 19 4.612 -0.787 16.078 1.00 25.35 N ATOM 266 CD2 HIS A 19 4.738 -2.700 17.123 1.00 21.41 C ATOM 267 CE1 HIS A 19 5.377 -0.603 17.140 1.00 35.13 C ATOM 268 NE2 HIS A 19 5.468 -1.749 17.791 1.00 3.44 N ATOM 0 H HIS A 19 3.870 -3.223 12.198 1.00 22.11 H new ATOM 0 HA HIS A 19 4.702 -4.275 14.821 1.00 61.20 H new ATOM 0 HB2 HIS A 19 3.088 -1.849 14.247 1.00 11.41 H new ATOM 0 HB3 HIS A 19 2.363 -2.955 15.397 1.00 11.41 H new ATOM 0 HD2 HIS A 19 4.620 -3.734 17.410 1.00 21.41 H new ATOM 0 HE1 HIS A 19 5.848 0.326 17.427 1.00 35.13 H new ATOM 0 HE2 HIS A 19 5.995 -1.902 18.651 1.00 3.44 H new ATOM 276 N CYS A 20 2.438 -5.579 14.989 1.00 54.32 N ATOM 277 CA CYS A 20 1.421 -6.616 14.867 1.00 73.24 C ATOM 278 C CYS A 20 0.054 -6.091 15.295 1.00 34.24 C ATOM 279 O CYS A 20 -0.056 -5.317 16.246 1.00 1.41 O ATOM 280 CB CYS A 20 1.800 -7.833 15.712 1.00 30.45 C ATOM 281 SG CYS A 20 0.491 -9.095 15.828 1.00 64.51 S ATOM 0 H CYS A 20 2.791 -5.445 15.936 1.00 54.32 H new ATOM 0 HA CYS A 20 1.364 -6.913 13.820 1.00 73.24 H new ATOM 0 HB2 CYS A 20 2.695 -8.291 15.290 1.00 30.45 H new ATOM 0 HB3 CYS A 20 2.057 -7.498 16.717 1.00 30.45 H new ATOM 286 N PHE A 21 -0.987 -6.519 14.587 1.00 3.55 N ATOM 287 CA PHE A 21 -2.347 -6.092 14.894 1.00 51.54 C ATOM 288 C PHE A 21 -3.314 -7.270 14.832 1.00 21.45 C ATOM 289 O PHE A 21 -3.034 -8.286 14.194 1.00 45.31 O ATOM 290 CB PHE A 21 -2.793 -5.000 13.918 1.00 34.33 C ATOM 291 CG PHE A 21 -1.688 -4.064 13.519 1.00 34.43 C ATOM 292 CD1 PHE A 21 -1.414 -2.934 14.272 1.00 30.23 C ATOM 293 CD2 PHE A 21 -0.924 -4.315 12.391 1.00 54.22 C ATOM 294 CE1 PHE A 21 -0.398 -2.071 13.908 1.00 23.11 C ATOM 295 CE2 PHE A 21 0.093 -3.456 12.022 1.00 44.40 C ATOM 296 CZ PHE A 21 0.356 -2.332 12.781 1.00 43.22 C ATOM 0 H PHE A 21 -0.914 -7.161 13.797 1.00 3.55 H new ATOM 0 HA PHE A 21 -2.355 -5.691 15.907 1.00 51.54 H new ATOM 0 HB2 PHE A 21 -3.202 -5.469 13.023 1.00 34.33 H new ATOM 0 HB3 PHE A 21 -3.599 -4.424 14.373 1.00 34.33 H new ATOM 0 HD1 PHE A 21 -2.001 -2.725 15.154 1.00 30.23 H new ATOM 0 HD2 PHE A 21 -1.126 -5.192 11.794 1.00 54.22 H new ATOM 0 HE1 PHE A 21 -0.194 -1.194 14.504 1.00 23.11 H new ATOM 0 HE2 PHE A 21 0.682 -3.663 11.141 1.00 44.40 H new ATOM 0 HZ PHE A 21 1.150 -1.659 12.493 1.00 43.22 H new ATOM 306 N LEU A 22 -4.453 -7.129 15.501 1.00 2.24 N ATOM 307 CA LEU A 22 -5.463 -8.182 15.525 1.00 45.55 C ATOM 308 C LEU A 22 -6.509 -7.956 14.438 1.00 61.42 C ATOM 309 O LEU A 22 -7.216 -6.950 14.443 1.00 52.15 O ATOM 310 CB LEU A 22 -6.138 -8.237 16.896 1.00 55.03 C ATOM 311 CG LEU A 22 -7.455 -9.012 16.964 1.00 25.53 C ATOM 312 CD1 LEU A 22 -7.221 -10.487 16.673 1.00 11.21 C ATOM 313 CD2 LEU A 22 -8.109 -8.833 18.326 1.00 22.05 C ATOM 0 H LEU A 22 -4.701 -6.296 16.034 1.00 2.24 H new ATOM 0 HA LEU A 22 -4.967 -9.133 15.334 1.00 45.55 H new ATOM 0 HB2 LEU A 22 -5.440 -8.682 17.605 1.00 55.03 H new ATOM 0 HB3 LEU A 22 -6.323 -7.216 17.229 1.00 55.03 H new ATOM 0 HG LEU A 22 -8.129 -8.615 16.205 1.00 25.53 H new ATOM 0 HD11 LEU A 22 -8.169 -11.023 16.726 1.00 11.21 H new ATOM 0 HD12 LEU A 22 -6.796 -10.598 15.675 1.00 11.21 H new ATOM 0 HD13 LEU A 22 -6.530 -10.898 17.409 1.00 11.21 H new ATOM 0 HD21 LEU A 22 -9.045 -9.391 18.356 1.00 22.05 H new ATOM 0 HD22 LEU A 22 -7.440 -9.204 19.102 1.00 22.05 H new ATOM 0 HD23 LEU A 22 -8.312 -7.776 18.496 1.00 22.05 H new ATOM 325 N ASN A 23 -6.602 -8.902 13.509 1.00 75.24 N ATOM 326 CA ASN A 23 -7.564 -8.808 12.416 1.00 10.22 C ATOM 327 C ASN A 23 -8.602 -9.922 12.507 1.00 22.51 C ATOM 328 O ASN A 23 -8.341 -11.077 12.168 1.00 41.35 O ATOM 329 CB ASN A 23 -6.844 -8.875 11.068 1.00 62.11 C ATOM 330 CG ASN A 23 -7.407 -7.891 10.062 1.00 55.44 C ATOM 331 OD1 ASN A 23 -6.984 -6.736 10.002 1.00 72.11 O ATOM 332 ND2 ASN A 23 -8.368 -8.344 9.265 1.00 70.14 N ATOM 0 H ASN A 23 -6.024 -9.742 13.491 1.00 75.24 H new ATOM 0 HA ASN A 23 -8.077 -7.850 12.499 1.00 10.22 H new ATOM 0 HB2 ASN A 23 -5.783 -8.673 11.215 1.00 62.11 H new ATOM 0 HB3 ASN A 23 -6.923 -9.885 10.667 1.00 62.11 H new ATOM 0 HD21 ASN A 23 -8.786 -7.727 8.568 1.00 70.14 H new ATOM 0 HD22 ASN A 23 -8.688 -9.309 9.349 1.00 70.14 H new ATOM 339 N PRO A 24 -9.808 -9.571 12.976 1.00 13.20 N ATOM 340 CA PRO A 24 -10.910 -10.526 13.122 1.00 73.44 C ATOM 341 C PRO A 24 -11.459 -10.988 11.776 1.00 53.52 C ATOM 342 O PRO A 24 -12.295 -11.889 11.713 1.00 44.25 O ATOM 343 CB PRO A 24 -11.971 -9.731 13.887 1.00 24.15 C ATOM 344 CG PRO A 24 -11.681 -8.306 13.565 1.00 53.31 C ATOM 345 CD PRO A 24 -10.190 -8.213 13.400 1.00 64.03 C ATOM 0 HA PRO A 24 -10.594 -11.438 13.629 1.00 73.44 H new ATOM 0 HB2 PRO A 24 -12.977 -10.011 13.575 1.00 24.15 H new ATOM 0 HB3 PRO A 24 -11.907 -9.916 14.959 1.00 24.15 H new ATOM 0 HG2 PRO A 24 -12.194 -8.000 12.653 1.00 53.31 H new ATOM 0 HG3 PRO A 24 -12.027 -7.648 14.362 1.00 53.31 H new ATOM 0 HD2 PRO A 24 -9.914 -7.467 12.655 1.00 64.03 H new ATOM 0 HD3 PRO A 24 -9.700 -7.930 14.331 1.00 64.03 H new ATOM 353 N GLU A 25 -10.984 -10.364 10.703 1.00 42.54 N ATOM 354 CA GLU A 25 -11.429 -10.711 9.358 1.00 24.11 C ATOM 355 C GLU A 25 -10.667 -11.924 8.830 1.00 55.33 C ATOM 356 O GLU A 25 -11.259 -12.847 8.269 1.00 2.41 O ATOM 357 CB GLU A 25 -11.239 -9.524 8.411 1.00 31.14 C ATOM 358 CG GLU A 25 -12.095 -9.602 7.158 1.00 23.42 C ATOM 359 CD GLU A 25 -13.564 -9.818 7.467 1.00 25.32 C ATOM 360 OE1 GLU A 25 -13.998 -9.444 8.576 1.00 14.21 O ATOM 361 OE2 GLU A 25 -14.278 -10.362 6.599 1.00 50.00 O ATOM 0 H GLU A 25 -10.291 -9.616 10.739 1.00 42.54 H new ATOM 0 HA GLU A 25 -12.489 -10.961 9.407 1.00 24.11 H new ATOM 0 HB2 GLU A 25 -11.474 -8.603 8.945 1.00 31.14 H new ATOM 0 HB3 GLU A 25 -10.190 -9.466 8.121 1.00 31.14 H new ATOM 0 HG2 GLU A 25 -11.980 -8.681 6.586 1.00 23.42 H new ATOM 0 HG3 GLU A 25 -11.737 -10.416 6.528 1.00 23.42 H new ATOM 368 N LYS A 26 -9.351 -11.914 9.012 1.00 34.11 N ATOM 369 CA LYS A 26 -8.507 -13.012 8.556 1.00 52.25 C ATOM 370 C LYS A 26 -7.686 -13.582 9.708 1.00 72.35 C ATOM 371 O LYS A 26 -7.659 -14.793 9.923 1.00 65.21 O ATOM 372 CB LYS A 26 -7.576 -12.536 7.438 1.00 10.43 C ATOM 373 CG LYS A 26 -6.860 -11.235 7.757 1.00 44.32 C ATOM 374 CD LYS A 26 -6.123 -10.692 6.544 1.00 61.45 C ATOM 375 CE LYS A 26 -6.461 -9.231 6.294 1.00 43.42 C ATOM 376 NZ LYS A 26 -6.296 -8.860 4.861 1.00 74.32 N ATOM 0 H LYS A 26 -8.846 -11.157 9.472 1.00 34.11 H new ATOM 0 HA LYS A 26 -9.155 -13.800 8.171 1.00 52.25 H new ATOM 0 HB2 LYS A 26 -6.835 -13.310 7.239 1.00 10.43 H new ATOM 0 HB3 LYS A 26 -8.155 -12.408 6.524 1.00 10.43 H new ATOM 0 HG2 LYS A 26 -7.583 -10.497 8.105 1.00 44.32 H new ATOM 0 HG3 LYS A 26 -6.153 -11.398 8.571 1.00 44.32 H new ATOM 0 HD2 LYS A 26 -5.048 -10.798 6.693 1.00 61.45 H new ATOM 0 HD3 LYS A 26 -6.383 -11.282 5.665 1.00 61.45 H new ATOM 0 HE2 LYS A 26 -7.488 -9.038 6.603 1.00 43.42 H new ATOM 0 HE3 LYS A 26 -5.819 -8.600 6.909 1.00 43.42 H new ATOM 0 HZ1 LYS A 26 -5.855 -7.920 4.794 1.00 74.32 H new ATOM 0 HZ2 LYS A 26 -5.690 -9.561 4.388 1.00 74.32 H new ATOM 0 HZ3 LYS A 26 -7.227 -8.839 4.398 1.00 74.32 H new ATOM 390 N GLY A 27 -7.019 -12.701 10.447 1.00 51.25 N ATOM 391 CA GLY A 27 -6.208 -13.136 11.568 1.00 22.22 C ATOM 392 C GLY A 27 -5.063 -12.187 11.859 1.00 44.53 C ATOM 393 O GLY A 27 -5.001 -11.090 11.302 1.00 10.34 O ATOM 0 H GLY A 27 -7.026 -11.693 10.289 1.00 51.25 H new ATOM 0 HA2 GLY A 27 -6.836 -13.224 12.454 1.00 22.22 H new ATOM 0 HA3 GLY A 27 -5.809 -14.129 11.360 1.00 22.22 H new ATOM 397 N ILE A 28 -4.155 -12.607 12.733 1.00 44.01 N ATOM 398 CA ILE A 28 -3.007 -11.785 13.096 1.00 22.32 C ATOM 399 C ILE A 28 -2.302 -11.247 11.856 1.00 2.41 C ATOM 400 O ILE A 28 -2.007 -11.993 10.923 1.00 72.14 O ATOM 401 CB ILE A 28 -1.994 -12.576 13.946 1.00 75.45 C ATOM 402 CG1 ILE A 28 -0.714 -11.763 14.141 1.00 44.40 C ATOM 403 CG2 ILE A 28 -1.684 -13.914 13.290 1.00 10.22 C ATOM 404 CD1 ILE A 28 0.368 -12.087 13.134 1.00 31.14 C ATOM 0 H ILE A 28 -4.192 -13.512 13.203 1.00 44.01 H new ATOM 0 HA ILE A 28 -3.390 -10.951 13.684 1.00 22.32 H new ATOM 0 HB ILE A 28 -2.433 -12.766 14.925 1.00 75.45 H new ATOM 0 HG12 ILE A 28 -0.954 -10.702 14.075 1.00 44.40 H new ATOM 0 HG13 ILE A 28 -0.329 -11.941 15.145 1.00 44.40 H new ATOM 0 HG21 ILE A 28 -0.967 -14.462 13.902 1.00 10.22 H new ATOM 0 HG22 ILE A 28 -2.601 -14.495 13.198 1.00 10.22 H new ATOM 0 HG23 ILE A 28 -1.261 -13.744 12.300 1.00 10.22 H new ATOM 0 HD11 ILE A 28 1.246 -11.473 13.333 1.00 31.14 H new ATOM 0 HD12 ILE A 28 0.636 -13.140 13.214 1.00 31.14 H new ATOM 0 HD13 ILE A 28 0.002 -11.882 12.128 1.00 31.14 H new ATOM 416 N VAL A 29 -2.032 -9.945 11.854 1.00 50.12 N ATOM 417 CA VAL A 29 -1.358 -9.306 10.730 1.00 54.32 C ATOM 418 C VAL A 29 -0.315 -8.305 11.212 1.00 45.31 C ATOM 419 O VAL A 29 -0.612 -7.419 12.013 1.00 3.25 O ATOM 420 CB VAL A 29 -2.362 -8.583 9.812 1.00 43.52 C ATOM 421 CG1 VAL A 29 -1.654 -8.009 8.594 1.00 61.24 C ATOM 422 CG2 VAL A 29 -3.478 -9.528 9.394 1.00 12.32 C ATOM 0 H VAL A 29 -2.270 -9.313 12.618 1.00 50.12 H new ATOM 0 HA VAL A 29 -0.864 -10.097 10.165 1.00 54.32 H new ATOM 0 HB VAL A 29 -2.806 -7.757 10.367 1.00 43.52 H new ATOM 0 HG11 VAL A 29 -2.379 -7.502 7.957 1.00 61.24 H new ATOM 0 HG12 VAL A 29 -0.894 -7.297 8.917 1.00 61.24 H new ATOM 0 HG13 VAL A 29 -1.181 -8.816 8.034 1.00 61.24 H new ATOM 0 HG21 VAL A 29 -4.178 -9.000 8.746 1.00 12.32 H new ATOM 0 HG22 VAL A 29 -3.054 -10.376 8.856 1.00 12.32 H new ATOM 0 HG23 VAL A 29 -4.003 -9.886 10.280 1.00 12.32 H new ATOM 432 N VAL A 30 0.911 -8.451 10.717 1.00 33.25 N ATOM 433 CA VAL A 30 2.000 -7.559 11.096 1.00 13.12 C ATOM 434 C VAL A 30 2.590 -6.863 9.875 1.00 52.20 C ATOM 435 O VAL A 30 3.058 -7.514 8.941 1.00 32.42 O ATOM 436 CB VAL A 30 3.119 -8.320 11.831 1.00 64.04 C ATOM 437 CG1 VAL A 30 3.551 -9.539 11.030 1.00 73.13 C ATOM 438 CG2 VAL A 30 4.302 -7.401 12.097 1.00 40.14 C ATOM 0 H VAL A 30 1.174 -9.179 10.053 1.00 33.25 H new ATOM 0 HA VAL A 30 1.578 -6.812 11.768 1.00 13.12 H new ATOM 0 HB VAL A 30 2.732 -8.663 12.790 1.00 64.04 H new ATOM 0 HG11 VAL A 30 4.342 -10.064 11.565 1.00 73.13 H new ATOM 0 HG12 VAL A 30 2.700 -10.206 10.895 1.00 73.13 H new ATOM 0 HG13 VAL A 30 3.921 -9.221 10.055 1.00 73.13 H new ATOM 0 HG21 VAL A 30 5.083 -7.955 12.617 1.00 40.14 H new ATOM 0 HG22 VAL A 30 4.692 -7.026 11.151 1.00 40.14 H new ATOM 0 HG23 VAL A 30 3.980 -6.562 12.714 1.00 40.14 H new ATOM 448 N VAL A 31 2.565 -5.534 9.888 1.00 12.24 N ATOM 449 CA VAL A 31 3.099 -4.748 8.783 1.00 51.14 C ATOM 450 C VAL A 31 3.601 -3.391 9.264 1.00 34.34 C ATOM 451 O VAL A 31 3.295 -2.964 10.378 1.00 24.24 O ATOM 452 CB VAL A 31 2.040 -4.531 7.685 1.00 20.22 C ATOM 453 CG1 VAL A 31 1.740 -5.838 6.967 1.00 32.12 C ATOM 454 CG2 VAL A 31 0.772 -3.936 8.279 1.00 62.01 C ATOM 0 H VAL A 31 2.180 -4.979 10.652 1.00 12.24 H new ATOM 0 HA VAL A 31 3.933 -5.314 8.367 1.00 51.14 H new ATOM 0 HB VAL A 31 2.437 -3.826 6.955 1.00 20.22 H new ATOM 0 HG11 VAL A 31 0.990 -5.665 6.195 1.00 32.12 H new ATOM 0 HG12 VAL A 31 2.652 -6.219 6.508 1.00 32.12 H new ATOM 0 HG13 VAL A 31 1.362 -6.568 7.683 1.00 32.12 H new ATOM 0 HG21 VAL A 31 0.035 -3.789 7.490 1.00 62.01 H new ATOM 0 HG22 VAL A 31 0.369 -4.615 9.031 1.00 62.01 H new ATOM 0 HG23 VAL A 31 1.003 -2.977 8.743 1.00 62.01 H new ATOM 464 N HIS A 32 4.372 -2.717 8.418 1.00 41.13 N ATOM 465 CA HIS A 32 4.916 -1.407 8.757 1.00 50.44 C ATOM 466 C HIS A 32 4.157 -0.299 8.031 1.00 23.32 C ATOM 467 O HIS A 32 3.636 -0.505 6.936 1.00 42.10 O ATOM 468 CB HIS A 32 6.402 -1.340 8.401 1.00 34.23 C ATOM 469 CG HIS A 32 6.705 -1.795 7.007 1.00 51.21 C ATOM 470 ND1 HIS A 32 6.562 -0.982 5.902 1.00 13.34 N ATOM 471 CD2 HIS A 32 7.148 -2.986 6.541 1.00 53.24 C ATOM 472 CE1 HIS A 32 6.902 -1.654 4.817 1.00 53.51 C ATOM 473 NE2 HIS A 32 7.262 -2.872 5.177 1.00 73.32 N ATOM 0 H HIS A 32 4.634 -3.056 7.492 1.00 41.13 H new ATOM 0 HA HIS A 32 4.800 -1.260 9.831 1.00 50.44 H new ATOM 0 HB2 HIS A 32 6.751 -0.315 8.523 1.00 34.23 H new ATOM 0 HB3 HIS A 32 6.964 -1.954 9.105 1.00 34.23 H new ATOM 0 HD2 HIS A 32 7.370 -3.862 7.132 1.00 53.24 H new ATOM 0 HE1 HIS A 32 6.888 -1.272 3.807 1.00 53.51 H new ATOM 0 HE2 HIS A 32 7.574 -3.609 4.545 1.00 73.32 H new ATOM 481 N GLY A 33 4.099 0.876 8.651 1.00 61.22 N ATOM 482 CA GLY A 33 3.401 1.997 8.050 1.00 44.42 C ATOM 483 C GLY A 33 2.295 2.534 8.936 1.00 0.21 C ATOM 484 O GLY A 33 1.545 1.767 9.538 1.00 72.02 O ATOM 0 H GLY A 33 4.523 1.071 9.558 1.00 61.22 H new ATOM 0 HA2 GLY A 33 4.114 2.795 7.840 1.00 44.42 H new ATOM 0 HA3 GLY A 33 2.979 1.688 7.094 1.00 44.42 H new ATOM 488 N GLY A 34 2.194 3.857 9.018 1.00 11.53 N ATOM 489 CA GLY A 34 1.170 4.473 9.841 1.00 14.44 C ATOM 490 C GLY A 34 -0.215 3.929 9.548 1.00 4.41 C ATOM 491 O GLY A 34 -1.049 3.817 10.447 1.00 40.23 O ATOM 0 H GLY A 34 2.803 4.513 8.529 1.00 11.53 H new ATOM 0 HA2 GLY A 34 1.406 4.309 10.892 1.00 14.44 H new ATOM 0 HA3 GLY A 34 1.176 5.551 9.677 1.00 14.44 H new ATOM 495 N CYS A 35 -0.461 3.592 8.287 1.00 61.12 N ATOM 496 CA CYS A 35 -1.754 3.059 7.876 1.00 71.21 C ATOM 497 C CYS A 35 -2.159 1.877 8.753 1.00 43.05 C ATOM 498 O CYS A 35 -3.285 1.813 9.244 1.00 20.40 O ATOM 499 CB CYS A 35 -1.709 2.627 6.409 1.00 45.43 C ATOM 500 SG CYS A 35 -3.128 3.201 5.421 1.00 64.33 S ATOM 0 H CYS A 35 0.219 3.679 7.531 1.00 61.12 H new ATOM 0 HA CYS A 35 -2.497 3.848 7.993 1.00 71.21 H new ATOM 0 HB2 CYS A 35 -0.790 3.003 5.959 1.00 45.43 H new ATOM 0 HB3 CYS A 35 -1.664 1.539 6.363 1.00 45.43 H new ATOM 505 N ALA A 36 -1.231 0.944 8.944 1.00 53.53 N ATOM 506 CA ALA A 36 -1.490 -0.233 9.762 1.00 21.54 C ATOM 507 C ALA A 36 -1.826 0.158 11.197 1.00 1.33 C ATOM 508 O ALA A 36 -2.579 -0.536 11.881 1.00 31.22 O ATOM 509 CB ALA A 36 -0.290 -1.169 9.736 1.00 41.53 C ATOM 0 H ALA A 36 -0.294 0.981 8.543 1.00 53.53 H new ATOM 0 HA ALA A 36 -2.352 -0.752 9.343 1.00 21.54 H new ATOM 0 HB1 ALA A 36 -0.498 -2.044 10.352 1.00 41.53 H new ATOM 0 HB2 ALA A 36 -0.097 -1.484 8.711 1.00 41.53 H new ATOM 0 HB3 ALA A 36 0.585 -0.650 10.127 1.00 41.53 H new ATOM 515 N LEU A 37 -1.263 1.274 11.648 1.00 23.43 N ATOM 516 CA LEU A 37 -1.502 1.758 13.003 1.00 33.25 C ATOM 517 C LEU A 37 -2.861 2.443 13.105 1.00 52.24 C ATOM 518 O LEU A 37 -3.630 2.186 14.031 1.00 2.11 O ATOM 519 CB LEU A 37 -0.396 2.728 13.422 1.00 15.33 C ATOM 520 CG LEU A 37 -0.336 3.075 14.910 1.00 24.55 C ATOM 521 CD1 LEU A 37 0.584 2.111 15.645 1.00 15.35 C ATOM 522 CD2 LEU A 37 0.128 4.511 15.105 1.00 22.33 C ATOM 0 H LEU A 37 -0.638 1.860 11.095 1.00 23.43 H new ATOM 0 HA LEU A 37 -1.497 0.900 13.675 1.00 33.25 H new ATOM 0 HB2 LEU A 37 0.564 2.302 13.130 1.00 15.33 H new ATOM 0 HB3 LEU A 37 -0.519 3.653 12.858 1.00 15.33 H new ATOM 0 HG LEU A 37 -1.338 2.979 15.327 1.00 24.55 H new ATOM 0 HD11 LEU A 37 0.615 2.373 16.703 1.00 15.35 H new ATOM 0 HD12 LEU A 37 0.209 1.094 15.534 1.00 15.35 H new ATOM 0 HD13 LEU A 37 1.588 2.175 15.226 1.00 15.35 H new ATOM 0 HD21 LEU A 37 0.165 4.740 16.170 1.00 22.33 H new ATOM 0 HD22 LEU A 37 1.121 4.634 14.673 1.00 22.33 H new ATOM 0 HD23 LEU A 37 -0.569 5.189 14.612 1.00 22.33 H new ATOM 534 N SER A 38 -3.151 3.315 12.144 1.00 35.02 N ATOM 535 CA SER A 38 -4.417 4.039 12.126 1.00 73.32 C ATOM 536 C SER A 38 -5.585 3.085 11.891 1.00 1.11 C ATOM 537 O SER A 38 -6.679 3.282 12.420 1.00 31.01 O ATOM 538 CB SER A 38 -4.397 5.116 11.040 1.00 75.14 C ATOM 539 OG SER A 38 -5.570 5.910 11.087 1.00 75.40 O ATOM 0 H SER A 38 -2.527 3.537 11.368 1.00 35.02 H new ATOM 0 HA SER A 38 -4.549 4.515 13.098 1.00 73.32 H new ATOM 0 HB2 SER A 38 -3.520 5.750 11.168 1.00 75.14 H new ATOM 0 HB3 SER A 38 -4.311 4.647 10.060 1.00 75.14 H new ATOM 0 HG SER A 38 -5.532 6.592 10.384 1.00 75.40 H new ATOM 545 N LYS A 39 -5.344 2.050 11.093 1.00 10.24 N ATOM 546 CA LYS A 39 -6.373 1.063 10.788 1.00 50.54 C ATOM 547 C LYS A 39 -6.625 0.151 11.984 1.00 44.12 C ATOM 548 O LYS A 39 -7.772 -0.114 12.345 1.00 43.55 O ATOM 549 CB LYS A 39 -5.963 0.228 9.573 1.00 44.02 C ATOM 550 CG LYS A 39 -6.961 -0.860 9.218 1.00 61.32 C ATOM 551 CD LYS A 39 -6.276 -2.202 9.018 1.00 1.21 C ATOM 552 CE LYS A 39 -5.684 -2.724 10.318 1.00 21.31 C ATOM 553 NZ LYS A 39 -4.209 -2.527 10.375 1.00 50.51 N ATOM 0 H LYS A 39 -4.445 1.873 10.646 1.00 10.24 H new ATOM 0 HA LYS A 39 -7.296 1.596 10.560 1.00 50.54 H new ATOM 0 HB2 LYS A 39 -5.837 0.888 8.715 1.00 44.02 H new ATOM 0 HB3 LYS A 39 -4.993 -0.230 9.768 1.00 44.02 H new ATOM 0 HG2 LYS A 39 -7.705 -0.945 10.010 1.00 61.32 H new ATOM 0 HG3 LYS A 39 -7.494 -0.583 8.308 1.00 61.32 H new ATOM 0 HD2 LYS A 39 -6.994 -2.924 8.628 1.00 1.21 H new ATOM 0 HD3 LYS A 39 -5.488 -2.102 8.272 1.00 1.21 H new ATOM 0 HE2 LYS A 39 -6.151 -2.214 11.160 1.00 21.31 H new ATOM 0 HE3 LYS A 39 -5.913 -3.785 10.421 1.00 21.31 H new ATOM 0 HZ1 LYS A 39 -3.747 -3.429 10.609 1.00 50.51 H new ATOM 0 HZ2 LYS A 39 -3.867 -2.193 9.451 1.00 50.51 H new ATOM 0 HZ3 LYS A 39 -3.981 -1.822 11.105 1.00 50.51 H new ATOM 567 N TYR A 40 -5.546 -0.326 12.595 1.00 11.44 N ATOM 568 CA TYR A 40 -5.650 -1.209 13.751 1.00 74.14 C ATOM 569 C TYR A 40 -6.546 -0.599 14.824 1.00 13.32 C ATOM 570 O TYR A 40 -7.427 -1.266 15.368 1.00 4.45 O ATOM 571 CB TYR A 40 -4.263 -1.493 14.329 1.00 10.41 C ATOM 572 CG TYR A 40 -4.205 -1.398 15.837 1.00 43.50 C ATOM 573 CD1 TYR A 40 -4.618 -2.457 16.636 1.00 41.22 C ATOM 574 CD2 TYR A 40 -3.738 -0.249 16.463 1.00 45.40 C ATOM 575 CE1 TYR A 40 -4.567 -2.374 18.014 1.00 71.41 C ATOM 576 CE2 TYR A 40 -3.682 -0.158 17.840 1.00 2.12 C ATOM 577 CZ TYR A 40 -4.098 -1.223 18.611 1.00 21.13 C ATOM 578 OH TYR A 40 -4.045 -1.136 19.984 1.00 73.24 O ATOM 0 H TYR A 40 -4.590 -0.116 12.309 1.00 11.44 H new ATOM 0 HA TYR A 40 -6.097 -2.147 13.421 1.00 74.14 H new ATOM 0 HB2 TYR A 40 -3.949 -2.491 14.024 1.00 10.41 H new ATOM 0 HB3 TYR A 40 -3.549 -0.789 13.901 1.00 10.41 H new ATOM 0 HD1 TYR A 40 -4.985 -3.360 16.172 1.00 41.22 H new ATOM 0 HD2 TYR A 40 -3.413 0.588 15.862 1.00 45.40 H new ATOM 0 HE1 TYR A 40 -4.893 -3.206 18.620 1.00 71.41 H new ATOM 0 HE2 TYR A 40 -3.315 0.742 18.310 1.00 2.12 H new ATOM 0 HH TYR A 40 -4.944 -1.258 20.354 1.00 73.24 H new ATOM 588 N LYS A 41 -6.316 0.675 15.124 1.00 43.02 N ATOM 589 CA LYS A 41 -7.101 1.379 16.130 1.00 13.13 C ATOM 590 C LYS A 41 -8.556 1.511 15.691 1.00 31.50 C ATOM 591 O LYS A 41 -9.455 1.655 16.520 1.00 0.41 O ATOM 592 CB LYS A 41 -6.509 2.766 16.391 1.00 60.10 C ATOM 593 CG LYS A 41 -6.466 3.142 17.862 1.00 45.01 C ATOM 594 CD LYS A 41 -5.451 4.242 18.126 1.00 14.25 C ATOM 595 CE LYS A 41 -4.896 4.160 19.540 1.00 65.31 C ATOM 596 NZ LYS A 41 -3.717 5.051 19.725 1.00 13.35 N ATOM 0 H LYS A 41 -5.591 1.241 14.684 1.00 43.02 H new ATOM 0 HA LYS A 41 -7.069 0.797 17.051 1.00 13.13 H new ATOM 0 HB2 LYS A 41 -5.498 2.802 15.986 1.00 60.10 H new ATOM 0 HB3 LYS A 41 -7.096 3.510 15.852 1.00 60.10 H new ATOM 0 HG2 LYS A 41 -7.454 3.472 18.183 1.00 45.01 H new ATOM 0 HG3 LYS A 41 -6.215 2.263 18.456 1.00 45.01 H new ATOM 0 HD2 LYS A 41 -4.634 4.165 17.408 1.00 14.25 H new ATOM 0 HD3 LYS A 41 -5.919 5.215 17.973 1.00 14.25 H new ATOM 0 HE2 LYS A 41 -5.674 4.435 20.252 1.00 65.31 H new ATOM 0 HE3 LYS A 41 -4.612 3.131 19.760 1.00 65.31 H new ATOM 0 HZ1 LYS A 41 -3.368 4.967 20.701 1.00 13.35 H new ATOM 0 HZ2 LYS A 41 -2.965 4.773 19.063 1.00 13.35 H new ATOM 0 HZ3 LYS A 41 -3.994 6.036 19.540 1.00 13.35 H new ATOM 610 N CYS A 42 -8.781 1.458 14.383 1.00 74.45 N ATOM 611 CA CYS A 42 -10.127 1.570 13.833 1.00 61.54 C ATOM 612 C CYS A 42 -10.849 0.226 13.883 1.00 63.00 C ATOM 613 O CYS A 42 -11.955 0.124 14.413 1.00 4.51 O ATOM 614 CB CYS A 42 -10.070 2.077 12.390 1.00 34.32 C ATOM 615 SG CYS A 42 -11.411 1.450 11.329 1.00 75.14 S ATOM 0 H CYS A 42 -8.048 1.338 13.683 1.00 74.45 H new ATOM 0 HA CYS A 42 -10.683 2.284 14.441 1.00 61.54 H new ATOM 0 HB2 CYS A 42 -10.106 3.166 12.397 1.00 34.32 H new ATOM 0 HB3 CYS A 42 -9.113 1.792 11.954 1.00 34.32 H new ATOM 620 N GLN A 43 -10.214 -0.802 13.328 1.00 51.51 N ATOM 621 CA GLN A 43 -10.796 -2.138 13.309 1.00 21.44 C ATOM 622 C GLN A 43 -10.925 -2.696 14.723 1.00 3.32 C ATOM 623 O GLN A 43 -11.947 -3.281 15.079 1.00 4.33 O ATOM 624 CB GLN A 43 -9.943 -3.077 12.454 1.00 0.02 C ATOM 625 CG GLN A 43 -8.448 -2.912 12.676 1.00 51.23 C ATOM 626 CD GLN A 43 -7.759 -4.221 13.004 1.00 65.44 C ATOM 627 OE1 GLN A 43 -7.154 -4.369 14.066 1.00 34.04 O ATOM 628 NE2 GLN A 43 -7.845 -5.181 12.090 1.00 33.43 N ATOM 0 H GLN A 43 -9.297 -0.735 12.886 1.00 51.51 H new ATOM 0 HA GLN A 43 -11.793 -2.066 12.874 1.00 21.44 H new ATOM 0 HB2 GLN A 43 -10.223 -4.108 12.672 1.00 0.02 H new ATOM 0 HB3 GLN A 43 -10.167 -2.901 11.402 1.00 0.02 H new ATOM 0 HG2 GLN A 43 -7.997 -2.483 11.781 1.00 51.23 H new ATOM 0 HG3 GLN A 43 -8.281 -2.204 13.488 1.00 51.23 H new ATOM 0 HE21 GLN A 43 -8.357 -5.016 11.223 1.00 33.43 H new ATOM 0 HE22 GLN A 43 -7.399 -6.084 12.255 1.00 33.43 H new ATOM 637 N ASN A 44 -9.881 -2.510 15.524 1.00 3.05 N ATOM 638 CA ASN A 44 -9.877 -2.995 16.900 1.00 70.32 C ATOM 639 C ASN A 44 -9.433 -1.898 17.863 1.00 60.24 C ATOM 640 O ASN A 44 -8.307 -1.893 18.360 1.00 2.11 O ATOM 641 CB ASN A 44 -8.955 -4.209 17.032 1.00 61.12 C ATOM 642 CG ASN A 44 -9.377 -5.356 16.134 1.00 20.10 C ATOM 643 OD1 ASN A 44 -9.546 -5.184 14.927 1.00 71.32 O ATOM 644 ND2 ASN A 44 -9.549 -6.534 16.722 1.00 74.54 N ATOM 0 H ASN A 44 -9.027 -2.027 15.244 1.00 3.05 H new ATOM 0 HA ASN A 44 -10.894 -3.290 17.158 1.00 70.32 H new ATOM 0 HB2 ASN A 44 -7.935 -3.915 16.786 1.00 61.12 H new ATOM 0 HB3 ASN A 44 -8.949 -4.546 18.069 1.00 61.12 H new ATOM 0 HD21 ASN A 44 -9.833 -7.343 16.170 1.00 74.54 H new ATOM 0 HD22 ASN A 44 -9.397 -6.630 17.726 1.00 74.54 H new ATOM 651 N PRO A 45 -10.338 -0.946 18.133 1.00 74.22 N ATOM 652 CA PRO A 45 -10.064 0.173 19.039 1.00 44.23 C ATOM 653 C PRO A 45 -9.953 -0.272 20.493 1.00 43.31 C ATOM 654 O PRO A 45 -9.591 0.515 21.367 1.00 51.24 O ATOM 655 CB PRO A 45 -11.277 1.088 18.850 1.00 25.23 C ATOM 656 CG PRO A 45 -12.367 0.181 18.394 1.00 51.54 C ATOM 657 CD PRO A 45 -11.700 -0.889 17.575 1.00 31.54 C ATOM 0 HA PRO A 45 -9.112 0.654 18.816 1.00 44.23 H new ATOM 0 HB2 PRO A 45 -11.543 1.590 19.780 1.00 25.23 H new ATOM 0 HB3 PRO A 45 -11.075 1.866 18.114 1.00 25.23 H new ATOM 0 HG2 PRO A 45 -12.896 -0.251 19.243 1.00 51.54 H new ATOM 0 HG3 PRO A 45 -13.104 0.723 17.802 1.00 51.54 H new ATOM 0 HD2 PRO A 45 -12.213 -1.846 17.669 1.00 31.54 H new ATOM 0 HD3 PRO A 45 -11.690 -0.636 16.515 1.00 31.54 H new ATOM 665 N ASN A 46 -10.266 -1.539 20.745 1.00 40.40 N ATOM 666 CA ASN A 46 -10.201 -2.088 22.094 1.00 13.04 C ATOM 667 C ASN A 46 -8.987 -2.997 22.254 1.00 64.21 C ATOM 668 O ASN A 46 -8.544 -3.270 23.370 1.00 30.02 O ATOM 669 CB ASN A 46 -11.480 -2.866 22.413 1.00 41.24 C ATOM 670 CG ASN A 46 -12.730 -2.031 22.210 1.00 62.44 C ATOM 671 OD1 ASN A 46 -13.167 -1.318 23.113 1.00 42.13 O ATOM 672 ND2 ASN A 46 -13.312 -2.118 21.019 1.00 2.01 N ATOM 0 H ASN A 46 -10.567 -2.204 20.033 1.00 40.40 H new ATOM 0 HA ASN A 46 -10.105 -1.257 22.793 1.00 13.04 H new ATOM 0 HB2 ASN A 46 -11.531 -3.752 21.780 1.00 41.24 H new ATOM 0 HB3 ASN A 46 -11.442 -3.214 23.445 1.00 41.24 H new ATOM 0 HD21 ASN A 46 -14.157 -1.580 20.824 1.00 2.01 H new ATOM 0 HD22 ASN A 46 -12.914 -2.722 20.300 1.00 2.01 H new ATOM 679 N HIS A 47 -8.451 -3.463 21.130 1.00 73.21 N ATOM 680 CA HIS A 47 -7.287 -4.341 21.144 1.00 25.04 C ATOM 681 C HIS A 47 -6.004 -3.539 21.341 1.00 42.51 C ATOM 682 O HIS A 47 -6.001 -2.315 21.212 1.00 11.21 O ATOM 683 CB HIS A 47 -7.208 -5.140 19.843 1.00 24.23 C ATOM 684 CG HIS A 47 -6.279 -6.313 19.916 1.00 33.22 C ATOM 685 ND1 HIS A 47 -6.569 -7.460 20.625 1.00 15.32 N ATOM 686 CD2 HIS A 47 -5.061 -6.514 19.362 1.00 3.31 C ATOM 687 CE1 HIS A 47 -5.569 -8.314 20.506 1.00 41.15 C ATOM 688 NE2 HIS A 47 -4.641 -7.764 19.743 1.00 23.24 N ATOM 0 H HIS A 47 -8.805 -3.247 20.198 1.00 73.21 H new ATOM 0 HA HIS A 47 -7.395 -5.032 21.980 1.00 25.04 H new ATOM 0 HB2 HIS A 47 -8.206 -5.493 19.582 1.00 24.23 H new ATOM 0 HB3 HIS A 47 -6.883 -4.479 19.039 1.00 24.23 H new ATOM 0 HD2 HIS A 47 -4.520 -5.820 18.736 1.00 3.31 H new ATOM 0 HE1 HIS A 47 -5.518 -9.295 20.956 1.00 41.15 H new ATOM 0 HE2 HIS A 47 -3.756 -8.198 19.480 1.00 23.24 H new ATOM 696 N GLU A 48 -4.917 -4.237 21.654 1.00 43.41 N ATOM 697 CA GLU A 48 -3.629 -3.588 21.870 1.00 42.35 C ATOM 698 C GLU A 48 -2.614 -4.029 20.818 1.00 14.14 C ATOM 699 O GLU A 48 -2.328 -5.218 20.676 1.00 41.24 O ATOM 700 CB GLU A 48 -3.100 -3.906 23.270 1.00 72.33 C ATOM 701 CG GLU A 48 -2.276 -2.784 23.879 1.00 35.42 C ATOM 702 CD GLU A 48 -1.197 -3.295 24.814 1.00 41.32 C ATOM 703 OE1 GLU A 48 -1.529 -4.068 25.737 1.00 51.12 O ATOM 704 OE2 GLU A 48 -0.021 -2.921 24.623 1.00 61.21 O ATOM 0 H GLU A 48 -4.902 -5.251 21.764 1.00 43.41 H new ATOM 0 HA GLU A 48 -3.775 -2.511 21.781 1.00 42.35 H new ATOM 0 HB2 GLU A 48 -3.942 -4.124 23.926 1.00 72.33 H new ATOM 0 HB3 GLU A 48 -2.491 -4.808 23.223 1.00 72.33 H new ATOM 0 HG2 GLU A 48 -1.815 -2.202 23.081 1.00 35.42 H new ATOM 0 HG3 GLU A 48 -2.935 -2.109 24.425 1.00 35.42 H new ATOM 711 N LYS A 49 -2.074 -3.063 20.084 1.00 51.52 N ATOM 712 CA LYS A 49 -1.091 -3.349 19.046 1.00 51.43 C ATOM 713 C LYS A 49 0.154 -3.998 19.640 1.00 64.41 C ATOM 714 O LYS A 49 0.625 -3.601 20.707 1.00 65.35 O ATOM 715 CB LYS A 49 -0.707 -2.063 18.310 1.00 1.21 C ATOM 716 CG LYS A 49 0.402 -2.254 17.289 1.00 15.03 C ATOM 717 CD LYS A 49 0.953 -0.922 16.809 1.00 23.13 C ATOM 718 CE LYS A 49 1.944 -0.338 17.805 1.00 52.23 C ATOM 719 NZ LYS A 49 1.272 0.531 18.810 1.00 3.52 N ATOM 0 H LYS A 49 -2.301 -2.074 20.189 1.00 51.52 H new ATOM 0 HA LYS A 49 -1.540 -4.046 18.338 1.00 51.43 H new ATOM 0 HB2 LYS A 49 -1.588 -1.666 17.807 1.00 1.21 H new ATOM 0 HB3 LYS A 49 -0.393 -1.317 19.040 1.00 1.21 H new ATOM 0 HG2 LYS A 49 1.206 -2.844 17.730 1.00 15.03 H new ATOM 0 HG3 LYS A 49 0.021 -2.819 16.438 1.00 15.03 H new ATOM 0 HD2 LYS A 49 1.441 -1.056 15.844 1.00 23.13 H new ATOM 0 HD3 LYS A 49 0.132 -0.221 16.657 1.00 23.13 H new ATOM 0 HE2 LYS A 49 2.466 -1.147 18.316 1.00 52.23 H new ATOM 0 HE3 LYS A 49 2.698 0.240 17.271 1.00 52.23 H new ATOM 0 HZ1 LYS A 49 1.718 1.471 18.810 1.00 3.52 H new ATOM 0 HZ2 LYS A 49 0.265 0.626 18.569 1.00 3.52 H new ATOM 0 HZ3 LYS A 49 1.363 0.105 19.754 1.00 3.52 H new ATOM 733 N LEU A 50 0.684 -4.998 18.943 1.00 3.33 N ATOM 734 CA LEU A 50 1.877 -5.702 19.401 1.00 10.25 C ATOM 735 C LEU A 50 1.621 -6.396 20.735 1.00 33.40 C ATOM 736 O LEU A 50 0.646 -6.099 21.425 1.00 43.45 O ATOM 737 CB LEU A 50 3.048 -4.727 19.538 1.00 52.11 C ATOM 738 CG LEU A 50 4.426 -5.357 19.739 1.00 22.42 C ATOM 739 CD1 LEU A 50 4.723 -6.357 18.632 1.00 40.32 C ATOM 740 CD2 LEU A 50 5.502 -4.282 19.792 1.00 31.33 C ATOM 0 H LEU A 50 0.306 -5.339 18.059 1.00 3.33 H new ATOM 0 HA LEU A 50 2.128 -6.460 18.659 1.00 10.25 H new ATOM 0 HB2 LEU A 50 3.082 -4.104 18.644 1.00 52.11 H new ATOM 0 HB3 LEU A 50 2.847 -4.065 20.380 1.00 52.11 H new ATOM 0 HG LEU A 50 4.425 -5.889 20.690 1.00 22.42 H new ATOM 0 HD11 LEU A 50 5.708 -6.795 18.792 1.00 40.32 H new ATOM 0 HD12 LEU A 50 3.970 -7.145 18.642 1.00 40.32 H new ATOM 0 HD13 LEU A 50 4.704 -5.849 17.668 1.00 40.32 H new ATOM 0 HD21 LEU A 50 6.476 -4.749 19.936 1.00 31.33 H new ATOM 0 HD22 LEU A 50 5.503 -3.721 18.857 1.00 31.33 H new ATOM 0 HD23 LEU A 50 5.299 -3.604 20.621 1.00 31.33 H new ATOM 752 N GLY A 51 2.504 -7.323 21.093 1.00 22.24 N ATOM 753 CA GLY A 51 2.357 -8.044 22.344 1.00 20.12 C ATOM 754 C GLY A 51 3.203 -9.301 22.392 1.00 72.11 C ATOM 755 O GLY A 51 3.522 -9.883 21.355 1.00 40.33 O ATOM 0 H GLY A 51 3.319 -7.588 20.539 1.00 22.24 H new ATOM 0 HA2 GLY A 51 2.635 -7.391 23.171 1.00 20.12 H new ATOM 0 HA3 GLY A 51 1.309 -8.309 22.486 1.00 20.12 H new ATOM 759 N TYR A 52 3.568 -9.721 23.598 1.00 2.20 N ATOM 760 CA TYR A 52 4.386 -10.915 23.777 1.00 51.34 C ATOM 761 C TYR A 52 3.547 -12.179 23.617 1.00 14.34 C ATOM 762 O TYR A 52 3.442 -12.990 24.538 1.00 13.33 O ATOM 763 CB TYR A 52 5.052 -10.901 25.154 1.00 74.23 C ATOM 764 CG TYR A 52 6.346 -10.120 25.193 1.00 32.40 C ATOM 765 CD1 TYR A 52 6.341 -8.731 25.230 1.00 72.33 C ATOM 766 CD2 TYR A 52 7.573 -10.771 25.193 1.00 62.14 C ATOM 767 CE1 TYR A 52 7.521 -8.013 25.265 1.00 73.50 C ATOM 768 CE2 TYR A 52 8.758 -10.062 25.229 1.00 11.42 C ATOM 769 CZ TYR A 52 8.727 -8.683 25.265 1.00 35.11 C ATOM 770 OH TYR A 52 9.904 -7.973 25.300 1.00 5.32 O ATOM 0 H TYR A 52 3.310 -9.252 24.467 1.00 2.20 H new ATOM 0 HA TYR A 52 5.158 -10.914 23.008 1.00 51.34 H new ATOM 0 HB2 TYR A 52 4.359 -10.475 25.879 1.00 74.23 H new ATOM 0 HB3 TYR A 52 5.247 -11.927 25.464 1.00 74.23 H new ATOM 0 HD1 TYR A 52 5.399 -8.204 25.231 1.00 72.33 H new ATOM 0 HD2 TYR A 52 7.601 -11.850 25.164 1.00 62.14 H new ATOM 0 HE1 TYR A 52 7.499 -6.934 25.292 1.00 73.50 H new ATOM 0 HE2 TYR A 52 9.703 -10.584 25.229 1.00 11.42 H new ATOM 0 HH TYR A 52 10.661 -8.595 25.296 1.00 5.32 H new ATOM 780 N THR A 53 2.950 -12.341 22.441 1.00 54.44 N ATOM 781 CA THR A 53 2.119 -13.504 22.159 1.00 71.44 C ATOM 782 C THR A 53 2.672 -14.303 20.984 1.00 21.20 C ATOM 783 O THR A 53 3.325 -13.751 20.097 1.00 32.54 O ATOM 784 CB THR A 53 0.666 -13.096 21.848 1.00 5.04 C ATOM 785 OG1 THR A 53 -0.110 -14.255 21.526 1.00 71.02 O ATOM 786 CG2 THR A 53 0.617 -12.108 20.692 1.00 22.44 C ATOM 0 H THR A 53 3.027 -11.680 21.668 1.00 54.44 H new ATOM 0 HA THR A 53 2.130 -14.124 23.055 1.00 71.44 H new ATOM 0 HB THR A 53 0.249 -12.615 22.733 1.00 5.04 H new ATOM 0 HG1 THR A 53 -1.032 -13.987 21.331 1.00 71.02 H new ATOM 0 HG21 THR A 53 -0.419 -11.835 20.491 1.00 22.44 H new ATOM 0 HG22 THR A 53 1.184 -11.214 20.953 1.00 22.44 H new ATOM 0 HG23 THR A 53 1.051 -12.566 19.803 1.00 22.44 H new ATOM 794 N HIS A 54 2.407 -15.606 20.983 1.00 53.22 N ATOM 795 CA HIS A 54 2.878 -16.481 19.915 1.00 15.10 C ATOM 796 C HIS A 54 2.354 -16.014 18.560 1.00 62.41 C ATOM 797 O HIS A 54 2.923 -16.341 17.519 1.00 22.40 O ATOM 798 CB HIS A 54 2.437 -17.922 20.176 1.00 4.43 C ATOM 799 CG HIS A 54 3.562 -18.830 20.566 1.00 25.21 C ATOM 800 ND1 HIS A 54 4.299 -18.664 21.720 1.00 42.33 N ATOM 801 CD2 HIS A 54 4.074 -19.920 19.949 1.00 65.54 C ATOM 802 CE1 HIS A 54 5.217 -19.611 21.794 1.00 31.11 C ATOM 803 NE2 HIS A 54 5.101 -20.387 20.732 1.00 65.24 N ATOM 0 H HIS A 54 1.869 -16.079 21.709 1.00 53.22 H new ATOM 0 HA HIS A 54 3.967 -16.440 19.898 1.00 15.10 H new ATOM 0 HB2 HIS A 54 1.687 -17.926 20.966 1.00 4.43 H new ATOM 0 HB3 HIS A 54 1.958 -18.315 19.279 1.00 4.43 H new ATOM 0 HD2 HIS A 54 3.738 -20.344 19.014 1.00 65.54 H new ATOM 0 HE1 HIS A 54 5.939 -19.730 22.588 1.00 31.11 H new ATOM 0 HE2 HIS A 54 5.680 -21.201 20.527 1.00 65.24 H new ATOM 811 N GLU A 55 1.267 -15.250 18.582 1.00 51.21 N ATOM 812 CA GLU A 55 0.667 -14.741 17.354 1.00 11.43 C ATOM 813 C GLU A 55 1.444 -13.538 16.827 1.00 64.11 C ATOM 814 O GLU A 55 1.487 -13.292 15.621 1.00 14.01 O ATOM 815 CB GLU A 55 -0.793 -14.351 17.597 1.00 22.41 C ATOM 816 CG GLU A 55 -1.714 -15.542 17.802 1.00 72.11 C ATOM 817 CD GLU A 55 -2.902 -15.530 16.859 1.00 43.20 C ATOM 818 OE1 GLU A 55 -3.758 -14.631 16.994 1.00 32.32 O ATOM 819 OE2 GLU A 55 -2.974 -16.419 15.985 1.00 22.43 O ATOM 0 H GLU A 55 0.784 -14.970 19.436 1.00 51.21 H new ATOM 0 HA GLU A 55 0.705 -15.533 16.606 1.00 11.43 H new ATOM 0 HB2 GLU A 55 -0.847 -13.705 18.474 1.00 22.41 H new ATOM 0 HB3 GLU A 55 -1.151 -13.767 16.749 1.00 22.41 H new ATOM 0 HG2 GLU A 55 -1.149 -16.463 17.657 1.00 72.11 H new ATOM 0 HG3 GLU A 55 -2.072 -15.547 18.831 1.00 72.11 H new ATOM 826 N CYS A 56 2.058 -12.792 17.739 1.00 42.41 N ATOM 827 CA CYS A 56 2.834 -11.614 17.368 1.00 34.11 C ATOM 828 C CYS A 56 4.304 -11.793 17.736 1.00 72.04 C ATOM 829 O CYS A 56 5.032 -10.817 17.914 1.00 31.33 O ATOM 830 CB CYS A 56 2.272 -10.370 18.058 1.00 12.43 C ATOM 831 SG CYS A 56 0.552 -9.979 17.603 1.00 73.41 S ATOM 0 H CYS A 56 2.033 -12.982 18.741 1.00 42.41 H new ATOM 0 HA CYS A 56 2.761 -11.487 16.288 1.00 34.11 H new ATOM 0 HB2 CYS A 56 2.328 -10.510 19.138 1.00 12.43 H new ATOM 0 HB3 CYS A 56 2.904 -9.516 17.814 1.00 12.43 H new ATOM 836 N GLU A 57 4.732 -13.047 17.846 1.00 1.32 N ATOM 837 CA GLU A 57 6.115 -13.353 18.193 1.00 50.01 C ATOM 838 C GLU A 57 7.049 -13.045 17.026 1.00 4.34 C ATOM 839 O GLU A 57 8.044 -12.338 17.185 1.00 22.34 O ATOM 840 CB GLU A 57 6.250 -14.823 18.594 1.00 71.42 C ATOM 841 CG GLU A 57 6.611 -15.025 20.056 1.00 41.01 C ATOM 842 CD GLU A 57 6.934 -16.470 20.383 1.00 5.11 C ATOM 843 OE1 GLU A 57 6.753 -17.333 19.499 1.00 54.24 O ATOM 844 OE2 GLU A 57 7.369 -16.738 21.523 1.00 52.14 O ATOM 0 H GLU A 57 4.142 -13.866 17.700 1.00 1.32 H new ATOM 0 HA GLU A 57 6.398 -12.726 19.038 1.00 50.01 H new ATOM 0 HB2 GLU A 57 5.310 -15.335 18.387 1.00 71.42 H new ATOM 0 HB3 GLU A 57 7.013 -15.292 17.972 1.00 71.42 H new ATOM 0 HG2 GLU A 57 7.469 -14.400 20.304 1.00 41.01 H new ATOM 0 HG3 GLU A 57 5.782 -14.692 20.680 1.00 41.01 H new ATOM 851 N GLU A 58 6.721 -13.581 15.855 1.00 10.31 N ATOM 852 CA GLU A 58 7.532 -13.364 14.662 1.00 34.05 C ATOM 853 C GLU A 58 7.643 -11.876 14.343 1.00 13.12 C ATOM 854 O GLU A 58 8.616 -11.432 13.735 1.00 52.13 O ATOM 855 CB GLU A 58 6.932 -14.110 13.469 1.00 54.44 C ATOM 856 CG GLU A 58 7.972 -14.762 12.574 1.00 74.35 C ATOM 857 CD GLU A 58 7.437 -15.073 11.189 1.00 44.43 C ATOM 858 OE1 GLU A 58 6.951 -14.139 10.517 1.00 62.32 O ATOM 859 OE2 GLU A 58 7.506 -16.250 10.777 1.00 2.22 O ATOM 0 H GLU A 58 5.900 -14.168 15.706 1.00 10.31 H new ATOM 0 HA GLU A 58 8.532 -13.751 14.858 1.00 34.05 H new ATOM 0 HB2 GLU A 58 6.249 -14.876 13.836 1.00 54.44 H new ATOM 0 HB3 GLU A 58 6.340 -13.413 12.876 1.00 54.44 H new ATOM 0 HG2 GLU A 58 8.835 -14.102 12.486 1.00 74.35 H new ATOM 0 HG3 GLU A 58 8.321 -15.683 13.040 1.00 74.35 H new ATOM 866 N ALA A 59 6.638 -11.111 14.758 1.00 60.20 N ATOM 867 CA ALA A 59 6.623 -9.674 14.518 1.00 13.50 C ATOM 868 C ALA A 59 7.849 -9.002 15.128 1.00 73.24 C ATOM 869 O ALA A 59 8.259 -7.925 14.693 1.00 73.51 O ATOM 870 CB ALA A 59 5.349 -9.059 15.078 1.00 53.51 C ATOM 0 H ALA A 59 5.824 -11.463 15.262 1.00 60.20 H new ATOM 0 HA ALA A 59 6.650 -9.511 13.441 1.00 13.50 H new ATOM 0 HB1 ALA A 59 5.351 -7.985 14.892 1.00 53.51 H new ATOM 0 HB2 ALA A 59 4.483 -9.510 14.593 1.00 53.51 H new ATOM 0 HB3 ALA A 59 5.299 -9.241 16.152 1.00 53.51 H new ATOM 876 N ILE A 60 8.429 -9.644 16.136 1.00 51.00 N ATOM 877 CA ILE A 60 9.608 -9.108 16.804 1.00 22.23 C ATOM 878 C ILE A 60 10.796 -9.037 15.851 1.00 60.54 C ATOM 879 O ILE A 60 11.375 -7.971 15.640 1.00 73.43 O ATOM 880 CB ILE A 60 9.997 -9.959 18.028 1.00 11.41 C ATOM 881 CG1 ILE A 60 8.837 -10.019 19.024 1.00 53.12 C ATOM 882 CG2 ILE A 60 11.243 -9.393 18.692 1.00 1.43 C ATOM 883 CD1 ILE A 60 9.048 -11.020 20.138 1.00 73.44 C ATOM 0 H ILE A 60 8.102 -10.536 16.508 1.00 51.00 H new ATOM 0 HA ILE A 60 9.352 -8.102 17.137 1.00 22.23 H new ATOM 0 HB ILE A 60 10.216 -10.973 17.692 1.00 11.41 H new ATOM 0 HG12 ILE A 60 8.690 -9.030 19.458 1.00 53.12 H new ATOM 0 HG13 ILE A 60 7.922 -10.271 18.489 1.00 53.12 H new ATOM 0 HG21 ILE A 60 11.505 -10.005 19.555 1.00 1.43 H new ATOM 0 HG22 ILE A 60 12.068 -9.397 17.980 1.00 1.43 H new ATOM 0 HG23 ILE A 60 11.049 -8.371 19.017 1.00 1.43 H new ATOM 0 HD11 ILE A 60 8.187 -11.008 20.806 1.00 73.44 H new ATOM 0 HD12 ILE A 60 9.165 -12.017 19.714 1.00 73.44 H new ATOM 0 HD13 ILE A 60 9.945 -10.757 20.699 1.00 73.44 H new ATOM 895 N LYS A 61 11.154 -10.180 15.275 1.00 60.04 N ATOM 896 CA LYS A 61 12.271 -10.249 14.340 1.00 71.11 C ATOM 897 C LYS A 61 11.988 -9.420 13.091 1.00 34.12 C ATOM 898 O LYS A 61 12.881 -8.770 12.551 1.00 0.40 O ATOM 899 CB LYS A 61 12.546 -11.703 13.948 1.00 12.23 C ATOM 900 CG LYS A 61 11.317 -12.440 13.446 1.00 73.22 C ATOM 901 CD LYS A 61 11.660 -13.846 12.984 1.00 62.35 C ATOM 902 CE LYS A 61 11.196 -14.892 13.986 1.00 3.43 C ATOM 903 NZ LYS A 61 11.357 -16.275 13.460 1.00 63.22 N ATOM 0 H LYS A 61 10.686 -11.071 15.439 1.00 60.04 H new ATOM 0 HA LYS A 61 13.152 -9.839 14.835 1.00 71.11 H new ATOM 0 HB2 LYS A 61 13.313 -11.723 13.174 1.00 12.23 H new ATOM 0 HB3 LYS A 61 12.950 -12.233 14.811 1.00 12.23 H new ATOM 0 HG2 LYS A 61 10.571 -12.489 14.240 1.00 73.22 H new ATOM 0 HG3 LYS A 61 10.870 -11.884 12.622 1.00 73.22 H new ATOM 0 HD2 LYS A 61 11.195 -14.036 12.017 1.00 62.35 H new ATOM 0 HD3 LYS A 61 12.737 -13.930 12.841 1.00 62.35 H new ATOM 0 HE2 LYS A 61 11.764 -14.787 14.910 1.00 3.43 H new ATOM 0 HE3 LYS A 61 10.149 -14.718 14.234 1.00 3.43 H new ATOM 0 HZ1 LYS A 61 11.030 -16.958 14.173 1.00 63.22 H new ATOM 0 HZ2 LYS A 61 10.795 -16.384 12.592 1.00 63.22 H new ATOM 0 HZ3 LYS A 61 12.360 -16.451 13.247 1.00 63.22 H new ATOM 917 N ASN A 62 10.738 -9.448 12.639 1.00 0.42 N ATOM 918 CA ASN A 62 10.337 -8.697 11.454 1.00 22.54 C ATOM 919 C ASN A 62 10.534 -7.200 11.667 1.00 41.54 C ATOM 920 O ASN A 62 10.851 -6.466 10.731 1.00 70.24 O ATOM 921 CB ASN A 62 8.874 -8.988 11.112 1.00 4.54 C ATOM 922 CG ASN A 62 8.673 -9.284 9.639 1.00 51.43 C ATOM 923 OD1 ASN A 62 8.841 -8.408 8.790 1.00 71.13 O ATOM 924 ND2 ASN A 62 8.311 -10.523 9.329 1.00 54.04 N ATOM 0 H ASN A 62 9.986 -9.982 13.075 1.00 0.42 H new ATOM 0 HA ASN A 62 10.967 -9.013 10.623 1.00 22.54 H new ATOM 0 HB2 ASN A 62 8.528 -9.837 11.701 1.00 4.54 H new ATOM 0 HB3 ASN A 62 8.260 -8.133 11.395 1.00 4.54 H new ATOM 0 HD21 ASN A 62 8.161 -10.781 8.354 1.00 54.04 H new ATOM 0 HD22 ASN A 62 8.183 -11.217 10.066 1.00 54.04 H new ATOM 931 N ALA A 63 10.345 -6.753 12.904 1.00 54.22 N ATOM 932 CA ALA A 63 10.504 -5.343 13.240 1.00 71.42 C ATOM 933 C ALA A 63 11.905 -5.061 13.771 1.00 10.33 C ATOM 934 O ALA A 63 12.622 -5.960 14.211 1.00 75.21 O ATOM 935 CB ALA A 63 9.456 -4.922 14.259 1.00 33.11 C ATOM 0 H ALA A 63 10.082 -7.347 13.690 1.00 54.22 H new ATOM 0 HA ALA A 63 10.364 -4.759 12.330 1.00 71.42 H new ATOM 0 HB1 ALA A 63 9.587 -3.867 14.501 1.00 33.11 H new ATOM 0 HB2 ALA A 63 8.461 -5.078 13.843 1.00 33.11 H new ATOM 0 HB3 ALA A 63 9.569 -5.518 15.164 1.00 33.11 H new ATOM 941 N PRO A 64 12.307 -3.782 13.730 1.00 3.25 N ATOM 942 CA PRO A 64 13.626 -3.351 14.204 1.00 62.40 C ATOM 943 C PRO A 64 13.757 -3.447 15.720 1.00 2.42 C ATOM 944 O PRO A 64 13.081 -2.729 16.457 1.00 30.04 O ATOM 945 CB PRO A 64 13.707 -1.891 13.751 1.00 74.41 C ATOM 946 CG PRO A 64 12.288 -1.448 13.649 1.00 1.45 C ATOM 947 CD PRO A 64 11.505 -2.657 13.219 1.00 24.45 C ATOM 0 HA PRO A 64 14.425 -3.978 13.810 1.00 62.40 H new ATOM 0 HB2 PRO A 64 14.261 -1.284 14.467 1.00 74.41 H new ATOM 0 HB3 PRO A 64 14.220 -1.801 12.793 1.00 74.41 H new ATOM 0 HG2 PRO A 64 11.928 -1.070 14.606 1.00 1.45 H new ATOM 0 HG3 PRO A 64 12.183 -0.638 12.927 1.00 1.45 H new ATOM 0 HD2 PRO A 64 10.500 -2.656 13.641 1.00 24.45 H new ATOM 0 HD3 PRO A 64 11.396 -2.701 12.135 1.00 24.45 H new ATOM 955 N ARG A 65 14.631 -4.336 16.179 1.00 23.23 N ATOM 956 CA ARG A 65 14.850 -4.525 17.608 1.00 21.32 C ATOM 957 C ARG A 65 16.281 -4.161 17.992 1.00 3.10 C ATOM 958 O ARG A 65 17.191 -4.161 17.163 1.00 45.40 O ATOM 959 CB ARG A 65 14.558 -5.974 18.003 1.00 12.03 C ATOM 960 CG ARG A 65 15.083 -6.995 17.007 1.00 2.32 C ATOM 961 CD ARG A 65 15.608 -8.238 17.708 1.00 31.10 C ATOM 962 NE ARG A 65 15.739 -9.368 16.792 1.00 21.34 N ATOM 963 CZ ARG A 65 16.772 -9.534 15.973 1.00 34.42 C ATOM 964 NH1 ARG A 65 17.758 -8.648 15.956 1.00 34.20 N ATOM 965 NH2 ARG A 65 16.819 -10.589 15.169 1.00 3.04 N ATOM 0 H ARG A 65 15.199 -4.937 15.582 1.00 23.23 H new ATOM 0 HA ARG A 65 14.169 -3.864 18.145 1.00 21.32 H new ATOM 0 HB2 ARG A 65 15.000 -6.171 18.980 1.00 12.03 H new ATOM 0 HB3 ARG A 65 13.481 -6.103 18.109 1.00 12.03 H new ATOM 0 HG2 ARG A 65 14.287 -7.274 16.317 1.00 2.32 H new ATOM 0 HG3 ARG A 65 15.879 -6.548 16.412 1.00 2.32 H new ATOM 0 HD2 ARG A 65 16.578 -8.020 18.156 1.00 31.10 H new ATOM 0 HD3 ARG A 65 14.935 -8.507 18.522 1.00 31.10 H new ATOM 0 HE ARG A 65 14.997 -10.068 16.780 1.00 21.34 H new ATOM 0 HH11 ARG A 65 17.725 -7.836 16.573 1.00 34.20 H new ATOM 0 HH12 ARG A 65 18.550 -8.778 15.326 1.00 34.20 H new ATOM 0 HH21 ARG A 65 16.062 -11.273 15.180 1.00 3.04 H new ATOM 0 HH22 ARG A 65 17.612 -10.716 14.540 1.00 3.04 H new ATOM 979 N PRO A 66 16.486 -3.843 19.279 1.00 44.42 N ATOM 980 CA PRO A 66 17.804 -3.471 19.802 1.00 42.51 C ATOM 981 C PRO A 66 18.768 -4.652 19.839 1.00 51.33 C ATOM 982 O PRO A 66 19.867 -4.585 19.289 1.00 63.51 O ATOM 983 CB PRO A 66 17.498 -2.985 21.221 1.00 25.41 C ATOM 984 CG PRO A 66 16.235 -3.681 21.595 1.00 3.13 C ATOM 985 CD PRO A 66 15.448 -3.822 20.322 1.00 34.13 C ATOM 0 HA PRO A 66 18.294 -2.724 19.177 1.00 42.51 H new ATOM 0 HB2 PRO A 66 18.306 -3.235 21.908 1.00 25.41 H new ATOM 0 HB3 PRO A 66 17.377 -1.902 21.251 1.00 25.41 H new ATOM 0 HG2 PRO A 66 16.442 -4.656 22.036 1.00 3.13 H new ATOM 0 HG3 PRO A 66 15.678 -3.108 22.337 1.00 3.13 H new ATOM 0 HD2 PRO A 66 14.854 -4.736 20.316 1.00 34.13 H new ATOM 0 HD3 PRO A 66 14.756 -2.991 20.183 1.00 34.13 H new TER 993 PRO A 66