USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=9 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 19 HIS : no HD1:sc= -0.383 X(o=-0.38,f=-0.45) USER MOD Set 1.2: A 49 LYS NZ :NH3+ -171:sc= 0 (180deg=0) USER MOD Set 2.1: A 43 GLN : amide:sc= -2.3 K(o=-2.6,f=-0.51) USER MOD Set 2.2: A 44 ASN : amide:sc= -0.259 K(o=-2.6,f=-5.5!) USER MOD Single : A 1 VAL N :NH3+ 160:sc= -0.174 (180deg=-0.549) 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 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -1.39 K(o=-1.4,f=1) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.128 X(o=-0.13,f=-0.18) USER MOD Single : A 38 SER OG : rot 86:sc= 1.07 USER MOD Single : A 39 LYS NZ :NH3+ -109:sc= -0.438 (180deg=-2.54!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0.143 K(o=0.14,f=-3.1!) USER MOD Single : A 47 HIS : no HD1:sc= -0.423 K(o=-0.42,f=-0.93) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HD1:sc= -0.215 X(o=-0.22,f=-0.05) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.0163 X(o=-0.016,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.253 -4.504 -0.380 1.00 33.15 N ATOM 2 CA VAL A 1 -4.914 -4.055 0.965 1.00 1.04 C ATOM 3 C VAL A 1 -5.500 -4.987 2.020 1.00 15.52 C ATOM 4 O VAL A 1 -6.483 -5.690 1.786 1.00 55.34 O ATOM 5 CB VAL A 1 -5.419 -2.623 1.223 1.00 0.11 C ATOM 6 CG1 VAL A 1 -4.506 -1.606 0.555 1.00 23.24 C ATOM 7 CG2 VAL A 1 -6.851 -2.467 0.734 1.00 31.43 C ATOM 0 H1 VAL A 1 -5.151 -3.712 -1.046 1.00 33.15 H new ATOM 0 H2 VAL A 1 -4.615 -5.276 -0.659 1.00 33.15 H new ATOM 0 H3 VAL A 1 -6.236 -4.844 -0.395 1.00 33.15 H new ATOM 0 HA VAL A 1 -3.826 -4.067 1.038 1.00 1.04 H new ATOM 0 HB VAL A 1 -5.404 -2.439 2.297 1.00 0.11 H new ATOM 0 HG11 VAL A 1 -4.879 -0.600 0.748 1.00 23.24 H new ATOM 0 HG12 VAL A 1 -3.498 -1.703 0.957 1.00 23.24 H new ATOM 0 HG13 VAL A 1 -4.487 -1.785 -0.520 1.00 23.24 H new ATOM 0 HG21 VAL A 1 -7.192 -1.449 0.924 1.00 31.43 H new ATOM 0 HG22 VAL A 1 -6.894 -2.670 -0.336 1.00 31.43 H new ATOM 0 HG23 VAL A 1 -7.495 -3.170 1.263 1.00 31.43 H new ATOM 17 N PRO A 2 -4.885 -4.993 3.212 1.00 62.22 N ATOM 18 CA PRO A 2 -5.329 -5.833 4.328 1.00 74.32 C ATOM 19 C PRO A 2 -6.661 -5.369 4.908 1.00 23.04 C ATOM 20 O PRO A 2 -7.110 -4.254 4.643 1.00 32.10 O ATOM 21 CB PRO A 2 -4.211 -5.673 5.360 1.00 3.32 C ATOM 22 CG PRO A 2 -3.597 -4.351 5.052 1.00 53.44 C ATOM 23 CD PRO A 2 -3.708 -4.181 3.562 1.00 44.43 C ATOM 0 HA PRO A 2 -5.497 -6.865 4.020 1.00 74.32 H new ATOM 0 HB2 PRO A 2 -4.604 -5.700 6.376 1.00 3.32 H new ATOM 0 HB3 PRO A 2 -3.480 -6.477 5.279 1.00 3.32 H new ATOM 0 HG2 PRO A 2 -4.115 -3.548 5.576 1.00 53.44 H new ATOM 0 HG3 PRO A 2 -2.555 -4.320 5.372 1.00 53.44 H new ATOM 0 HD2 PRO A 2 -3.845 -3.135 3.286 1.00 44.43 H new ATOM 0 HD3 PRO A 2 -2.812 -4.531 3.050 1.00 44.43 H new ATOM 31 N VAL A 3 -7.288 -6.231 5.703 1.00 64.13 N ATOM 32 CA VAL A 3 -8.567 -5.908 6.322 1.00 33.44 C ATOM 33 C VAL A 3 -8.990 -6.993 7.306 1.00 34.25 C ATOM 34 O VAL A 3 -8.931 -8.183 6.998 1.00 13.25 O ATOM 35 CB VAL A 3 -9.673 -5.730 5.266 1.00 54.44 C ATOM 36 CG1 VAL A 3 -9.884 -7.021 4.489 1.00 14.45 C ATOM 37 CG2 VAL A 3 -10.968 -5.275 5.922 1.00 52.21 C ATOM 0 H VAL A 3 -6.930 -7.158 5.933 1.00 64.13 H new ATOM 0 HA VAL A 3 -8.431 -4.968 6.857 1.00 33.44 H new ATOM 0 HB VAL A 3 -9.358 -4.959 4.563 1.00 54.44 H new ATOM 0 HG11 VAL A 3 -10.669 -6.875 3.747 1.00 14.45 H new ATOM 0 HG12 VAL A 3 -8.958 -7.299 3.986 1.00 14.45 H new ATOM 0 HG13 VAL A 3 -10.176 -7.815 5.176 1.00 14.45 H new ATOM 0 HG21 VAL A 3 -11.739 -5.154 5.161 1.00 52.21 H new ATOM 0 HG22 VAL A 3 -11.289 -6.021 6.649 1.00 52.21 H new ATOM 0 HG23 VAL A 3 -10.805 -4.323 6.427 1.00 52.21 H new ATOM 47 N GLY A 4 -9.418 -6.574 8.493 1.00 14.25 N ATOM 48 CA GLY A 4 -9.846 -7.522 9.505 1.00 21.14 C ATOM 49 C GLY A 4 -11.321 -7.397 9.831 1.00 72.35 C ATOM 50 O GLY A 4 -12.119 -8.263 9.470 1.00 43.35 O ATOM 0 H GLY A 4 -9.476 -5.595 8.772 1.00 14.25 H new ATOM 0 HA2 GLY A 4 -9.638 -8.535 9.160 1.00 21.14 H new ATOM 0 HA3 GLY A 4 -9.262 -7.368 10.413 1.00 21.14 H new ATOM 54 N SER A 5 -11.685 -6.318 10.516 1.00 74.21 N ATOM 55 CA SER A 5 -13.074 -6.086 10.895 1.00 72.02 C ATOM 56 C SER A 5 -13.776 -5.200 9.870 1.00 72.53 C ATOM 57 O SER A 5 -14.601 -4.357 10.223 1.00 64.04 O ATOM 58 CB SER A 5 -13.146 -5.439 12.279 1.00 1.40 C ATOM 59 OG SER A 5 -14.189 -6.005 13.054 1.00 64.13 O ATOM 0 H SER A 5 -11.038 -5.591 10.820 1.00 74.21 H new ATOM 0 HA SER A 5 -13.582 -7.050 10.925 1.00 72.02 H new ATOM 0 HB2 SER A 5 -12.194 -5.569 12.794 1.00 1.40 H new ATOM 0 HB3 SER A 5 -13.308 -4.366 12.174 1.00 1.40 H new ATOM 0 HG SER A 5 -14.213 -5.575 13.934 1.00 64.13 H new ATOM 65 N ASP A 6 -13.443 -5.399 8.599 1.00 1.12 N ATOM 66 CA ASP A 6 -14.041 -4.620 7.521 1.00 11.12 C ATOM 67 C ASP A 6 -13.682 -3.143 7.654 1.00 71.21 C ATOM 68 O ASP A 6 -14.549 -2.273 7.570 1.00 42.43 O ATOM 69 CB ASP A 6 -15.561 -4.790 7.523 1.00 70.21 C ATOM 70 CG ASP A 6 -15.984 -6.211 7.840 1.00 30.04 C ATOM 71 OD1 ASP A 6 -15.302 -7.150 7.379 1.00 12.30 O ATOM 72 OD2 ASP A 6 -16.998 -6.384 8.550 1.00 65.24 O ATOM 0 H ASP A 6 -12.762 -6.093 8.290 1.00 1.12 H new ATOM 0 HA ASP A 6 -13.643 -4.989 6.576 1.00 11.12 H new ATOM 0 HB2 ASP A 6 -15.999 -4.112 8.256 1.00 70.21 H new ATOM 0 HB3 ASP A 6 -15.957 -4.505 6.548 1.00 70.21 H new ATOM 77 N CYS A 7 -12.399 -2.868 7.863 1.00 50.00 N ATOM 78 CA CYS A 7 -11.924 -1.497 8.009 1.00 34.32 C ATOM 79 C CYS A 7 -11.540 -0.907 6.655 1.00 21.54 C ATOM 80 O CYS A 7 -10.913 -1.574 5.833 1.00 73.23 O ATOM 81 CB CYS A 7 -10.725 -1.449 8.958 1.00 71.20 C ATOM 82 SG CYS A 7 -9.726 0.068 8.817 1.00 20.51 S ATOM 0 H CYS A 7 -11.669 -3.577 7.935 1.00 50.00 H new ATOM 0 HA CYS A 7 -12.734 -0.901 8.428 1.00 34.32 H new ATOM 0 HB2 CYS A 7 -11.083 -1.542 9.983 1.00 71.20 H new ATOM 0 HB3 CYS A 7 -10.087 -2.311 8.764 1.00 71.20 H new ATOM 87 N GLU A 8 -11.920 0.347 6.433 1.00 31.20 N ATOM 88 CA GLU A 8 -11.615 1.026 5.179 1.00 34.20 C ATOM 89 C GLU A 8 -10.716 2.235 5.420 1.00 60.14 C ATOM 90 O GLU A 8 -11.173 3.316 5.792 1.00 22.33 O ATOM 91 CB GLU A 8 -12.906 1.466 4.485 1.00 0.42 C ATOM 92 CG GLU A 8 -12.672 2.301 3.237 1.00 62.40 C ATOM 93 CD GLU A 8 -13.959 2.847 2.650 1.00 20.33 C ATOM 94 OE1 GLU A 8 -15.019 2.686 3.291 1.00 43.22 O ATOM 95 OE2 GLU A 8 -13.906 3.435 1.550 1.00 42.11 O ATOM 0 H GLU A 8 -12.439 0.913 7.104 1.00 31.20 H new ATOM 0 HA GLU A 8 -11.086 0.324 4.534 1.00 34.20 H new ATOM 0 HB2 GLU A 8 -13.484 0.582 4.217 1.00 0.42 H new ATOM 0 HB3 GLU A 8 -13.509 2.040 5.188 1.00 0.42 H new ATOM 0 HG2 GLU A 8 -12.007 3.130 3.479 1.00 62.40 H new ATOM 0 HG3 GLU A 8 -12.165 1.693 2.488 1.00 62.40 H new ATOM 102 N PRO A 9 -9.405 2.050 5.202 1.00 35.41 N ATOM 103 CA PRO A 9 -8.414 3.113 5.389 1.00 61.03 C ATOM 104 C PRO A 9 -8.534 4.209 4.335 1.00 23.30 C ATOM 105 O PRO A 9 -8.883 3.943 3.185 1.00 64.14 O ATOM 106 CB PRO A 9 -7.077 2.380 5.249 1.00 53.23 C ATOM 107 CG PRO A 9 -7.384 1.189 4.408 1.00 54.41 C ATOM 108 CD PRO A 9 -8.791 0.788 4.757 1.00 62.32 C ATOM 0 HA PRO A 9 -8.538 3.623 6.344 1.00 61.03 H new ATOM 0 HB2 PRO A 9 -6.325 3.014 4.778 1.00 53.23 H new ATOM 0 HB3 PRO A 9 -6.683 2.087 6.222 1.00 53.23 H new ATOM 0 HG2 PRO A 9 -7.298 1.427 3.348 1.00 54.41 H new ATOM 0 HG3 PRO A 9 -6.685 0.377 4.611 1.00 54.41 H new ATOM 0 HD2 PRO A 9 -9.314 0.368 3.898 1.00 62.32 H new ATOM 0 HD3 PRO A 9 -8.810 0.033 5.543 1.00 62.32 H new ATOM 116 N LYS A 10 -8.242 5.442 4.735 1.00 62.24 N ATOM 117 CA LYS A 10 -8.315 6.579 3.825 1.00 63.23 C ATOM 118 C LYS A 10 -7.326 7.666 4.232 1.00 2.24 C ATOM 119 O LYS A 10 -7.464 8.825 3.839 1.00 53.14 O ATOM 120 CB LYS A 10 -9.735 7.149 3.801 1.00 63.00 C ATOM 121 CG LYS A 10 -10.174 7.629 2.429 1.00 53.52 C ATOM 122 CD LYS A 10 -11.687 7.739 2.335 1.00 41.24 C ATOM 123 CE LYS A 10 -12.133 8.092 0.924 1.00 13.20 C ATOM 124 NZ LYS A 10 -13.599 7.901 0.742 1.00 62.42 N ATOM 0 H LYS A 10 -7.952 5.679 5.684 1.00 62.24 H new ATOM 0 HA LYS A 10 -8.053 6.230 2.826 1.00 63.23 H new ATOM 0 HB2 LYS A 10 -10.430 6.385 4.149 1.00 63.00 H new ATOM 0 HB3 LYS A 10 -9.796 7.980 4.504 1.00 63.00 H new ATOM 0 HG2 LYS A 10 -9.724 8.600 2.221 1.00 53.52 H new ATOM 0 HG3 LYS A 10 -9.810 6.939 1.667 1.00 53.52 H new ATOM 0 HD2 LYS A 10 -12.141 6.795 2.636 1.00 41.24 H new ATOM 0 HD3 LYS A 10 -12.042 8.499 3.031 1.00 41.24 H new ATOM 0 HE2 LYS A 10 -11.872 9.128 0.709 1.00 13.20 H new ATOM 0 HE3 LYS A 10 -11.594 7.473 0.207 1.00 13.20 H new ATOM 0 HZ1 LYS A 10 -13.864 8.152 -0.232 1.00 62.42 H new ATOM 0 HZ2 LYS A 10 -13.845 6.907 0.922 1.00 62.42 H new ATOM 0 HZ3 LYS A 10 -14.114 8.511 1.409 1.00 62.42 H new ATOM 138 N LEU A 11 -6.327 7.286 5.022 1.00 74.42 N ATOM 139 CA LEU A 11 -5.314 8.228 5.482 1.00 45.44 C ATOM 140 C LEU A 11 -4.284 7.532 6.366 1.00 42.31 C ATOM 141 O LEU A 11 -4.633 6.893 7.359 1.00 70.25 O ATOM 142 CB LEU A 11 -5.969 9.378 6.250 1.00 64.33 C ATOM 143 CG LEU A 11 -5.544 10.788 5.839 1.00 64.13 C ATOM 144 CD1 LEU A 11 -6.495 11.823 6.420 1.00 62.44 C ATOM 145 CD2 LEU A 11 -4.115 11.065 6.283 1.00 1.13 C ATOM 0 H LEU A 11 -6.198 6.331 5.357 1.00 74.42 H new ATOM 0 HA LEU A 11 -4.802 8.629 4.607 1.00 45.44 H new ATOM 0 HB2 LEU A 11 -7.050 9.297 6.133 1.00 64.33 H new ATOM 0 HB3 LEU A 11 -5.753 9.250 7.311 1.00 64.33 H new ATOM 0 HG LEU A 11 -5.585 10.857 4.752 1.00 64.13 H new ATOM 0 HD11 LEU A 11 -6.177 12.820 6.117 1.00 62.44 H new ATOM 0 HD12 LEU A 11 -7.504 11.637 6.052 1.00 62.44 H new ATOM 0 HD13 LEU A 11 -6.487 11.755 7.508 1.00 62.44 H new ATOM 0 HD21 LEU A 11 -3.829 12.073 5.982 1.00 1.13 H new ATOM 0 HD22 LEU A 11 -4.047 10.977 7.367 1.00 1.13 H new ATOM 0 HD23 LEU A 11 -3.443 10.343 5.818 1.00 1.13 H new ATOM 157 N CYS A 12 -3.013 7.663 6.000 1.00 20.23 N ATOM 158 CA CYS A 12 -1.931 7.048 6.760 1.00 12.44 C ATOM 159 C CYS A 12 -0.591 7.690 6.414 1.00 65.42 C ATOM 160 O CYS A 12 -0.464 8.385 5.406 1.00 42.44 O ATOM 161 CB CYS A 12 -1.876 5.545 6.485 1.00 72.53 C ATOM 162 SG CYS A 12 -1.226 5.114 4.839 1.00 63.44 S ATOM 0 H CYS A 12 -2.707 8.190 5.182 1.00 20.23 H new ATOM 0 HA CYS A 12 -2.128 7.208 7.820 1.00 12.44 H new ATOM 0 HB2 CYS A 12 -1.255 5.070 7.245 1.00 72.53 H new ATOM 0 HB3 CYS A 12 -2.879 5.131 6.588 1.00 72.53 H new ATOM 167 N THR A 13 0.409 7.450 7.257 1.00 43.12 N ATOM 168 CA THR A 13 1.740 8.004 7.041 1.00 20.02 C ATOM 169 C THR A 13 2.798 6.906 7.032 1.00 14.24 C ATOM 170 O THR A 13 3.006 6.224 8.035 1.00 2.55 O ATOM 171 CB THR A 13 2.100 9.039 8.124 1.00 52.03 C ATOM 172 OG1 THR A 13 1.196 8.927 9.228 1.00 13.14 O ATOM 173 CG2 THR A 13 2.048 10.451 7.561 1.00 40.34 C ATOM 0 H THR A 13 0.322 6.876 8.095 1.00 43.12 H new ATOM 0 HA THR A 13 1.723 8.497 6.069 1.00 20.02 H new ATOM 0 HB THR A 13 3.116 8.838 8.465 1.00 52.03 H new ATOM 0 HG1 THR A 13 1.433 9.587 9.913 1.00 13.14 H new ATOM 0 HG21 THR A 13 2.306 11.164 8.344 1.00 40.34 H new ATOM 0 HG22 THR A 13 2.758 10.541 6.739 1.00 40.34 H new ATOM 0 HG23 THR A 13 1.042 10.660 7.196 1.00 40.34 H new ATOM 181 N MET A 14 3.463 6.741 5.894 1.00 51.12 N ATOM 182 CA MET A 14 4.501 5.726 5.756 1.00 2.31 C ATOM 183 C MET A 14 5.520 5.834 6.886 1.00 31.03 C ATOM 184 O MET A 14 5.876 6.933 7.311 1.00 44.44 O ATOM 185 CB MET A 14 5.205 5.866 4.405 1.00 74.23 C ATOM 186 CG MET A 14 5.561 7.300 4.050 1.00 11.43 C ATOM 187 SD MET A 14 6.790 7.406 2.735 1.00 54.20 S ATOM 188 CE MET A 14 6.901 9.181 2.518 1.00 63.41 C ATOM 0 H MET A 14 3.302 7.297 5.054 1.00 51.12 H new ATOM 0 HA MET A 14 4.026 4.747 5.810 1.00 2.31 H new ATOM 0 HB2 MET A 14 6.115 5.266 4.415 1.00 74.23 H new ATOM 0 HB3 MET A 14 4.562 5.456 3.626 1.00 74.23 H new ATOM 0 HG2 MET A 14 4.659 7.829 3.742 1.00 11.43 H new ATOM 0 HG3 MET A 14 5.940 7.806 4.938 1.00 11.43 H new ATOM 0 HE1 MET A 14 7.624 9.407 1.735 1.00 63.41 H new ATOM 0 HE2 MET A 14 5.925 9.575 2.235 1.00 63.41 H new ATOM 0 HE3 MET A 14 7.221 9.642 3.452 1.00 63.41 H new ATOM 198 N ASP A 15 5.984 4.687 7.369 1.00 23.03 N ATOM 199 CA ASP A 15 6.963 4.653 8.450 1.00 31.20 C ATOM 200 C ASP A 15 7.472 3.233 8.677 1.00 31.24 C ATOM 201 O ASP A 15 7.000 2.284 8.049 1.00 14.41 O ATOM 202 CB ASP A 15 6.350 5.201 9.740 1.00 74.44 C ATOM 203 CG ASP A 15 7.388 5.807 10.663 1.00 62.33 C ATOM 204 OD1 ASP A 15 7.978 5.055 11.466 1.00 21.13 O ATOM 205 OD2 ASP A 15 7.611 7.033 10.582 1.00 14.22 O ATOM 0 H ASP A 15 5.698 3.769 7.030 1.00 23.03 H new ATOM 0 HA ASP A 15 7.807 5.281 8.163 1.00 31.20 H new ATOM 0 HB2 ASP A 15 5.604 5.956 9.492 1.00 74.44 H new ATOM 0 HB3 ASP A 15 5.830 4.398 10.261 1.00 74.44 H new ATOM 210 N LEU A 16 8.438 3.093 9.578 1.00 2.53 N ATOM 211 CA LEU A 16 9.013 1.789 9.888 1.00 32.05 C ATOM 212 C LEU A 16 8.684 1.375 11.319 1.00 2.44 C ATOM 213 O LEU A 16 9.568 0.984 12.082 1.00 12.22 O ATOM 214 CB LEU A 16 10.529 1.817 9.689 1.00 2.31 C ATOM 215 CG LEU A 16 11.283 2.923 10.430 1.00 70.44 C ATOM 216 CD1 LEU A 16 12.157 2.331 11.525 1.00 14.41 C ATOM 217 CD2 LEU A 16 12.122 3.739 9.458 1.00 65.13 C ATOM 0 H LEU A 16 8.840 3.867 10.107 1.00 2.53 H new ATOM 0 HA LEU A 16 8.577 1.057 9.208 1.00 32.05 H new ATOM 0 HB2 LEU A 16 10.934 0.855 10.003 1.00 2.31 H new ATOM 0 HB3 LEU A 16 10.734 1.917 8.623 1.00 2.31 H new ATOM 0 HG LEU A 16 10.553 3.586 10.895 1.00 70.44 H new ATOM 0 HD11 LEU A 16 12.686 3.132 12.041 1.00 14.41 H new ATOM 0 HD12 LEU A 16 11.533 1.791 12.237 1.00 14.41 H new ATOM 0 HD13 LEU A 16 12.880 1.645 11.083 1.00 14.41 H new ATOM 0 HD21 LEU A 16 12.651 4.521 10.002 1.00 65.13 H new ATOM 0 HD22 LEU A 16 12.844 3.088 8.965 1.00 65.13 H new ATOM 0 HD23 LEU A 16 11.473 4.193 8.710 1.00 65.13 H new ATOM 229 N VAL A 17 7.407 1.463 11.677 1.00 72.33 N ATOM 230 CA VAL A 17 6.960 1.094 13.015 1.00 44.51 C ATOM 231 C VAL A 17 6.122 -0.179 12.984 1.00 44.32 C ATOM 232 O VAL A 17 4.892 -0.142 12.984 1.00 12.32 O ATOM 233 CB VAL A 17 6.136 2.223 13.662 1.00 53.12 C ATOM 234 CG1 VAL A 17 5.666 1.813 15.049 1.00 12.43 C ATOM 235 CG2 VAL A 17 6.948 3.508 13.723 1.00 72.02 C ATOM 0 H VAL A 17 6.663 1.787 11.059 1.00 72.33 H new ATOM 0 HA VAL A 17 7.856 0.920 13.611 1.00 44.51 H new ATOM 0 HB VAL A 17 5.256 2.406 13.046 1.00 53.12 H new ATOM 0 HG11 VAL A 17 5.086 2.623 15.491 1.00 12.43 H new ATOM 0 HG12 VAL A 17 5.045 0.921 14.974 1.00 12.43 H new ATOM 0 HG13 VAL A 17 6.530 1.601 15.678 1.00 12.43 H new ATOM 0 HG21 VAL A 17 6.350 4.295 14.183 1.00 72.02 H new ATOM 0 HG22 VAL A 17 7.847 3.342 14.316 1.00 72.02 H new ATOM 0 HG23 VAL A 17 7.229 3.809 12.714 1.00 72.02 H new ATOM 245 N PRO A 18 6.803 -1.334 12.957 1.00 72.34 N ATOM 246 CA PRO A 18 6.141 -2.642 12.926 1.00 60.01 C ATOM 247 C PRO A 18 5.444 -2.970 14.242 1.00 61.12 C ATOM 248 O PRO A 18 6.090 -3.099 15.283 1.00 73.14 O ATOM 249 CB PRO A 18 7.294 -3.617 12.674 1.00 72.03 C ATOM 250 CG PRO A 18 8.502 -2.919 13.197 1.00 35.20 C ATOM 251 CD PRO A 18 8.271 -1.453 12.954 1.00 35.33 C ATOM 0 HA PRO A 18 5.356 -2.684 12.171 1.00 60.01 H new ATOM 0 HB2 PRO A 18 7.131 -4.564 13.188 1.00 72.03 H new ATOM 0 HB3 PRO A 18 7.396 -3.843 11.613 1.00 72.03 H new ATOM 0 HG2 PRO A 18 8.640 -3.121 14.259 1.00 35.20 H new ATOM 0 HG3 PRO A 18 9.402 -3.262 12.687 1.00 35.20 H new ATOM 0 HD2 PRO A 18 8.725 -0.840 13.732 1.00 35.33 H new ATOM 0 HD3 PRO A 18 8.698 -1.131 12.004 1.00 35.33 H new ATOM 259 N HIS A 19 4.123 -3.104 14.189 1.00 74.40 N ATOM 260 CA HIS A 19 3.338 -3.419 15.378 1.00 40.23 C ATOM 261 C HIS A 19 2.442 -4.629 15.133 1.00 60.23 C ATOM 262 O HIS A 19 2.123 -4.957 13.990 1.00 72.34 O ATOM 263 CB HIS A 19 2.488 -2.215 15.787 1.00 65.31 C ATOM 264 CG HIS A 19 3.146 -1.337 16.806 1.00 1.31 C ATOM 265 ND1 HIS A 19 3.160 0.039 16.717 1.00 43.22 N ATOM 266 CD2 HIS A 19 3.814 -1.645 17.942 1.00 34.45 C ATOM 267 CE1 HIS A 19 3.810 0.539 17.753 1.00 35.21 C ATOM 268 NE2 HIS A 19 4.216 -0.463 18.512 1.00 12.45 N ATOM 0 H HIS A 19 3.573 -3.000 13.336 1.00 74.40 H new ATOM 0 HA HIS A 19 4.029 -3.659 16.186 1.00 40.23 H new ATOM 0 HB2 HIS A 19 2.262 -1.622 14.901 1.00 65.31 H new ATOM 0 HB3 HIS A 19 1.537 -2.570 16.185 1.00 65.31 H new ATOM 0 HD2 HIS A 19 3.997 -2.637 18.328 1.00 34.45 H new ATOM 0 HE1 HIS A 19 3.980 1.588 17.946 1.00 35.21 H new ATOM 0 HE2 HIS A 19 4.743 -0.373 19.381 1.00 12.45 H new ATOM 276 N CYS A 20 2.040 -5.290 16.213 1.00 10.02 N ATOM 277 CA CYS A 20 1.182 -6.465 16.117 1.00 41.24 C ATOM 278 C CYS A 20 -0.268 -6.107 16.430 1.00 3.24 C ATOM 279 O CYS A 20 -0.540 -5.276 17.297 1.00 2.04 O ATOM 280 CB CYS A 20 1.668 -7.557 17.072 1.00 14.41 C ATOM 281 SG CYS A 20 1.486 -9.248 16.421 1.00 21.55 S ATOM 0 H CYS A 20 2.295 -5.032 17.166 1.00 10.02 H new ATOM 0 HA CYS A 20 1.232 -6.838 15.094 1.00 41.24 H new ATOM 0 HB2 CYS A 20 2.718 -7.380 17.305 1.00 14.41 H new ATOM 0 HB3 CYS A 20 1.116 -7.478 18.008 1.00 14.41 H new ATOM 286 N PHE A 21 -1.195 -6.740 15.719 1.00 2.13 N ATOM 287 CA PHE A 21 -2.617 -6.488 15.921 1.00 70.32 C ATOM 288 C PHE A 21 -3.434 -7.752 15.667 1.00 52.34 C ATOM 289 O PHE A 21 -2.961 -8.693 15.028 1.00 30.15 O ATOM 290 CB PHE A 21 -3.094 -5.365 14.998 1.00 44.21 C ATOM 291 CG PHE A 21 -3.196 -4.031 15.681 1.00 42.13 C ATOM 292 CD1 PHE A 21 -2.066 -3.256 15.888 1.00 13.33 C ATOM 293 CD2 PHE A 21 -4.421 -3.552 16.115 1.00 33.55 C ATOM 294 CE1 PHE A 21 -2.157 -2.028 16.516 1.00 42.40 C ATOM 295 CE2 PHE A 21 -4.518 -2.325 16.743 1.00 30.03 C ATOM 296 CZ PHE A 21 -3.384 -1.562 16.945 1.00 73.20 C ATOM 0 H PHE A 21 -0.987 -7.431 14.998 1.00 2.13 H new ATOM 0 HA PHE A 21 -2.763 -6.183 16.957 1.00 70.32 H new ATOM 0 HB2 PHE A 21 -2.407 -5.281 14.156 1.00 44.21 H new ATOM 0 HB3 PHE A 21 -4.069 -5.631 14.589 1.00 44.21 H new ATOM 0 HD1 PHE A 21 -1.104 -3.615 15.555 1.00 13.33 H new ATOM 0 HD2 PHE A 21 -5.311 -4.144 15.961 1.00 33.55 H new ATOM 0 HE1 PHE A 21 -1.269 -1.433 16.671 1.00 42.40 H new ATOM 0 HE2 PHE A 21 -5.479 -1.963 17.076 1.00 30.03 H new ATOM 0 HZ PHE A 21 -3.457 -0.603 17.437 1.00 73.20 H new ATOM 306 N LEU A 22 -4.663 -7.765 16.171 1.00 72.34 N ATOM 307 CA LEU A 22 -5.548 -8.913 15.999 1.00 3.34 C ATOM 308 C LEU A 22 -6.583 -8.645 14.912 1.00 51.41 C ATOM 309 O LEU A 22 -7.228 -7.597 14.900 1.00 42.02 O ATOM 310 CB LEU A 22 -6.250 -9.242 17.318 1.00 3.41 C ATOM 311 CG LEU A 22 -5.982 -10.633 17.892 1.00 22.22 C ATOM 312 CD1 LEU A 22 -4.512 -10.788 18.252 1.00 34.41 C ATOM 313 CD2 LEU A 22 -6.860 -10.886 19.109 1.00 74.54 C ATOM 0 H LEU A 22 -5.070 -6.995 16.702 1.00 72.34 H new ATOM 0 HA LEU A 22 -4.941 -9.766 15.694 1.00 3.34 H new ATOM 0 HB2 LEU A 22 -5.952 -8.501 18.060 1.00 3.41 H new ATOM 0 HB3 LEU A 22 -7.325 -9.132 17.172 1.00 3.41 H new ATOM 0 HG LEU A 22 -6.229 -11.373 17.130 1.00 22.22 H new ATOM 0 HD11 LEU A 22 -4.340 -11.784 18.659 1.00 34.41 H new ATOM 0 HD12 LEU A 22 -3.902 -10.651 17.359 1.00 34.41 H new ATOM 0 HD13 LEU A 22 -4.239 -10.040 18.996 1.00 34.41 H new ATOM 0 HD21 LEU A 22 -6.656 -11.881 19.504 1.00 74.54 H new ATOM 0 HD22 LEU A 22 -6.645 -10.140 19.874 1.00 74.54 H new ATOM 0 HD23 LEU A 22 -7.909 -10.818 18.821 1.00 74.54 H new ATOM 325 N ASN A 23 -6.738 -9.600 14.001 1.00 30.11 N ATOM 326 CA ASN A 23 -7.697 -9.468 12.910 1.00 3.21 C ATOM 327 C ASN A 23 -8.796 -10.520 13.021 1.00 64.31 C ATOM 328 O ASN A 23 -8.536 -11.723 13.059 1.00 61.23 O ATOM 329 CB ASN A 23 -6.987 -9.596 11.561 1.00 45.10 C ATOM 330 CG ASN A 23 -6.644 -8.247 10.958 1.00 65.52 C ATOM 331 OD1 ASN A 23 -6.190 -7.340 11.655 1.00 32.15 O ATOM 332 ND2 ASN A 23 -6.859 -8.110 9.655 1.00 73.33 N ATOM 0 H ASN A 23 -6.212 -10.474 13.996 1.00 30.11 H new ATOM 0 HA ASN A 23 -8.155 -8.481 12.980 1.00 3.21 H new ATOM 0 HB2 ASN A 23 -6.074 -10.177 11.688 1.00 45.10 H new ATOM 0 HB3 ASN A 23 -7.623 -10.149 10.870 1.00 45.10 H new ATOM 0 HD21 ASN A 23 -6.646 -7.226 9.193 1.00 73.33 H new ATOM 0 HD22 ASN A 23 -7.237 -8.889 9.116 1.00 73.33 H new ATOM 339 N PRO A 24 -10.054 -10.059 13.074 1.00 41.32 N ATOM 340 CA PRO A 24 -11.218 -10.943 13.180 1.00 61.52 C ATOM 341 C PRO A 24 -11.459 -11.739 11.902 1.00 74.24 C ATOM 342 O PRO A 24 -12.302 -12.635 11.868 1.00 32.10 O ATOM 343 CB PRO A 24 -12.377 -9.976 13.435 1.00 64.34 C ATOM 344 CG PRO A 24 -11.928 -8.684 12.844 1.00 32.12 C ATOM 345 CD PRO A 24 -10.437 -8.638 13.034 1.00 52.54 C ATOM 0 HA PRO A 24 -11.091 -11.692 13.962 1.00 61.52 H new ATOM 0 HB2 PRO A 24 -13.296 -10.327 12.967 1.00 64.34 H new ATOM 0 HB3 PRO A 24 -12.581 -9.874 14.501 1.00 64.34 H new ATOM 0 HG2 PRO A 24 -12.189 -8.627 11.787 1.00 32.12 H new ATOM 0 HG3 PRO A 24 -12.411 -7.840 13.338 1.00 32.12 H new ATOM 0 HD2 PRO A 24 -9.944 -8.112 12.217 1.00 52.54 H new ATOM 0 HD3 PRO A 24 -10.165 -8.122 13.955 1.00 52.54 H new ATOM 353 N GLU A 25 -10.714 -11.406 10.853 1.00 50.15 N ATOM 354 CA GLU A 25 -10.849 -12.090 9.572 1.00 22.41 C ATOM 355 C GLU A 25 -9.654 -13.004 9.315 1.00 44.52 C ATOM 356 O GLU A 25 -9.713 -13.901 8.474 1.00 23.33 O ATOM 357 CB GLU A 25 -10.982 -11.074 8.436 1.00 4.44 C ATOM 358 CG GLU A 25 -12.320 -11.133 7.719 1.00 22.43 C ATOM 359 CD GLU A 25 -12.693 -12.541 7.297 1.00 32.23 C ATOM 360 OE1 GLU A 25 -11.975 -13.117 6.453 1.00 10.11 O ATOM 361 OE2 GLU A 25 -13.703 -13.067 7.810 1.00 2.15 O ATOM 0 H GLU A 25 -10.011 -10.667 10.865 1.00 50.15 H new ATOM 0 HA GLU A 25 -11.751 -12.701 9.609 1.00 22.41 H new ATOM 0 HB2 GLU A 25 -10.839 -10.071 8.838 1.00 4.44 H new ATOM 0 HB3 GLU A 25 -10.184 -11.244 7.713 1.00 4.44 H new ATOM 0 HG2 GLU A 25 -13.096 -10.736 8.373 1.00 22.43 H new ATOM 0 HG3 GLU A 25 -12.285 -10.491 6.839 1.00 22.43 H new ATOM 368 N LYS A 26 -8.568 -12.767 10.044 1.00 34.43 N ATOM 369 CA LYS A 26 -7.358 -13.567 9.897 1.00 32.25 C ATOM 370 C LYS A 26 -6.808 -13.977 11.260 1.00 51.21 C ATOM 371 O LYS A 26 -6.799 -15.157 11.607 1.00 23.01 O ATOM 372 CB LYS A 26 -6.296 -12.785 9.121 1.00 33.21 C ATOM 373 CG LYS A 26 -6.867 -11.662 8.273 1.00 12.32 C ATOM 374 CD LYS A 26 -5.928 -11.287 7.139 1.00 53.22 C ATOM 375 CE LYS A 26 -6.404 -11.855 5.811 1.00 61.33 C ATOM 376 NZ LYS A 26 -7.189 -10.859 5.030 1.00 33.35 N ATOM 0 H LYS A 26 -8.502 -12.027 10.743 1.00 34.43 H new ATOM 0 HA LYS A 26 -7.614 -14.469 9.342 1.00 32.25 H new ATOM 0 HB2 LYS A 26 -5.577 -12.367 9.826 1.00 33.21 H new ATOM 0 HB3 LYS A 26 -5.748 -13.473 8.477 1.00 33.21 H new ATOM 0 HG2 LYS A 26 -7.830 -11.968 7.863 1.00 12.32 H new ATOM 0 HG3 LYS A 26 -7.050 -10.789 8.899 1.00 12.32 H new ATOM 0 HD2 LYS A 26 -5.857 -10.202 7.067 1.00 53.22 H new ATOM 0 HD3 LYS A 26 -4.926 -11.658 7.357 1.00 53.22 H new ATOM 0 HE2 LYS A 26 -5.544 -12.179 5.225 1.00 61.33 H new ATOM 0 HE3 LYS A 26 -7.017 -12.738 5.993 1.00 61.33 H new ATOM 0 HZ1 LYS A 26 -7.495 -11.285 4.132 1.00 33.35 H new ATOM 0 HZ2 LYS A 26 -8.024 -10.569 5.578 1.00 33.35 H new ATOM 0 HZ3 LYS A 26 -6.597 -10.027 4.834 1.00 33.35 H new ATOM 390 N GLY A 27 -6.351 -12.993 12.029 1.00 14.01 N ATOM 391 CA GLY A 27 -5.807 -13.272 13.345 1.00 15.13 C ATOM 392 C GLY A 27 -4.624 -12.387 13.683 1.00 13.42 C ATOM 393 O GLY A 27 -4.499 -11.280 13.157 1.00 24.24 O ATOM 0 H GLY A 27 -6.348 -12.008 11.764 1.00 14.01 H new ATOM 0 HA2 GLY A 27 -6.587 -13.133 14.094 1.00 15.13 H new ATOM 0 HA3 GLY A 27 -5.501 -14.317 13.394 1.00 15.13 H new ATOM 397 N ILE A 28 -3.756 -12.873 14.564 1.00 51.33 N ATOM 398 CA ILE A 28 -2.578 -12.117 14.971 1.00 30.21 C ATOM 399 C ILE A 28 -1.657 -11.854 13.785 1.00 4.20 C ATOM 400 O ILE A 28 -1.284 -12.775 13.058 1.00 54.45 O ATOM 401 CB ILE A 28 -1.787 -12.856 16.067 1.00 11.52 C ATOM 402 CG1 ILE A 28 -0.473 -12.127 16.357 1.00 61.35 C ATOM 403 CG2 ILE A 28 -1.521 -14.294 15.650 1.00 30.33 C ATOM 404 CD1 ILE A 28 0.708 -12.686 15.594 1.00 21.12 C ATOM 0 H ILE A 28 -3.846 -13.786 15.009 1.00 51.33 H new ATOM 0 HA ILE A 28 -2.934 -11.167 15.369 1.00 30.21 H new ATOM 0 HB ILE A 28 -2.383 -12.868 16.980 1.00 11.52 H new ATOM 0 HG12 ILE A 28 -0.589 -11.072 16.109 1.00 61.35 H new ATOM 0 HG13 ILE A 28 -0.264 -12.182 17.425 1.00 61.35 H new ATOM 0 HG21 ILE A 28 -0.961 -14.803 16.435 1.00 30.33 H new ATOM 0 HG22 ILE A 28 -2.469 -14.807 15.489 1.00 30.33 H new ATOM 0 HG23 ILE A 28 -0.942 -14.304 14.727 1.00 30.33 H new ATOM 0 HD11 ILE A 28 1.605 -12.122 15.848 1.00 21.12 H new ATOM 0 HD12 ILE A 28 0.850 -13.733 15.860 1.00 21.12 H new ATOM 0 HD13 ILE A 28 0.520 -12.606 14.523 1.00 21.12 H new ATOM 416 N VAL A 29 -1.290 -10.590 13.597 1.00 51.04 N ATOM 417 CA VAL A 29 -0.409 -10.205 12.500 1.00 12.35 C ATOM 418 C VAL A 29 0.407 -8.968 12.860 1.00 21.40 C ATOM 419 O VAL A 29 -0.075 -8.073 13.555 1.00 63.43 O ATOM 420 CB VAL A 29 -1.206 -9.924 11.212 1.00 2.25 C ATOM 421 CG1 VAL A 29 -0.275 -9.476 10.096 1.00 70.53 C ATOM 422 CG2 VAL A 29 -1.997 -11.155 10.797 1.00 15.51 C ATOM 0 H VAL A 29 -1.589 -9.816 14.190 1.00 51.04 H new ATOM 0 HA VAL A 29 0.265 -11.044 12.325 1.00 12.35 H new ATOM 0 HB VAL A 29 -1.912 -9.117 11.409 1.00 2.25 H new ATOM 0 HG11 VAL A 29 -0.855 -9.282 9.194 1.00 70.53 H new ATOM 0 HG12 VAL A 29 0.242 -8.565 10.397 1.00 70.53 H new ATOM 0 HG13 VAL A 29 0.456 -10.259 9.896 1.00 70.53 H new ATOM 0 HG21 VAL A 29 -2.554 -10.939 9.885 1.00 15.51 H new ATOM 0 HG22 VAL A 29 -1.312 -11.984 10.616 1.00 15.51 H new ATOM 0 HG23 VAL A 29 -2.692 -11.426 11.592 1.00 15.51 H new ATOM 432 N VAL A 30 1.647 -8.925 12.382 1.00 54.31 N ATOM 433 CA VAL A 30 2.531 -7.797 12.651 1.00 14.13 C ATOM 434 C VAL A 30 3.044 -7.179 11.355 1.00 22.54 C ATOM 435 O VAL A 30 3.596 -7.873 10.501 1.00 45.41 O ATOM 436 CB VAL A 30 3.732 -8.220 13.517 1.00 22.00 C ATOM 437 CG1 VAL A 30 4.524 -9.322 12.830 1.00 33.51 C ATOM 438 CG2 VAL A 30 4.621 -7.022 13.817 1.00 74.04 C ATOM 0 H VAL A 30 2.062 -9.658 11.807 1.00 54.31 H new ATOM 0 HA VAL A 30 1.944 -7.057 13.194 1.00 14.13 H new ATOM 0 HB VAL A 30 3.356 -8.611 14.463 1.00 22.00 H new ATOM 0 HG11 VAL A 30 5.369 -9.608 13.457 1.00 33.51 H new ATOM 0 HG12 VAL A 30 3.881 -10.187 12.671 1.00 33.51 H new ATOM 0 HG13 VAL A 30 4.891 -8.961 11.869 1.00 33.51 H new ATOM 0 HG21 VAL A 30 5.465 -7.339 14.430 1.00 74.04 H new ATOM 0 HG22 VAL A 30 4.990 -6.600 12.882 1.00 74.04 H new ATOM 0 HG23 VAL A 30 4.046 -6.268 14.354 1.00 74.04 H new ATOM 448 N VAL A 31 2.859 -5.871 11.216 1.00 51.42 N ATOM 449 CA VAL A 31 3.305 -5.158 10.025 1.00 71.15 C ATOM 450 C VAL A 31 3.745 -3.739 10.366 1.00 64.04 C ATOM 451 O VAL A 31 3.325 -3.172 11.375 1.00 74.33 O ATOM 452 CB VAL A 31 2.195 -5.097 8.958 1.00 31.15 C ATOM 453 CG1 VAL A 31 2.767 -4.669 7.616 1.00 52.13 C ATOM 454 CG2 VAL A 31 1.493 -6.442 8.844 1.00 55.42 C ATOM 0 H VAL A 31 2.403 -5.283 11.914 1.00 51.42 H new ATOM 0 HA VAL A 31 4.154 -5.712 9.624 1.00 71.15 H new ATOM 0 HB VAL A 31 1.459 -4.353 9.265 1.00 31.15 H new ATOM 0 HG11 VAL A 31 1.968 -4.632 6.875 1.00 52.13 H new ATOM 0 HG12 VAL A 31 3.220 -3.682 7.712 1.00 52.13 H new ATOM 0 HG13 VAL A 31 3.524 -5.386 7.298 1.00 52.13 H new ATOM 0 HG21 VAL A 31 0.712 -6.382 8.086 1.00 55.42 H new ATOM 0 HG22 VAL A 31 2.216 -7.207 8.560 1.00 55.42 H new ATOM 0 HG23 VAL A 31 1.048 -6.702 9.804 1.00 55.42 H new ATOM 464 N HIS A 32 4.595 -3.169 9.517 1.00 3.01 N ATOM 465 CA HIS A 32 5.093 -1.814 9.728 1.00 73.11 C ATOM 466 C HIS A 32 4.485 -0.849 8.715 1.00 41.42 C ATOM 467 O HIS A 32 4.149 -1.237 7.597 1.00 41.42 O ATOM 468 CB HIS A 32 6.618 -1.786 9.625 1.00 31.41 C ATOM 469 CG HIS A 32 7.154 -2.563 8.462 1.00 40.32 C ATOM 470 ND1 HIS A 32 7.191 -2.064 7.177 1.00 52.12 N ATOM 471 CD2 HIS A 32 7.679 -3.809 8.395 1.00 13.33 C ATOM 472 CE1 HIS A 32 7.713 -2.970 6.370 1.00 62.01 C ATOM 473 NE2 HIS A 32 8.018 -4.038 7.085 1.00 62.14 N ATOM 0 H HIS A 32 4.953 -3.624 8.677 1.00 3.01 H new ATOM 0 HA HIS A 32 4.799 -1.497 10.728 1.00 73.11 H new ATOM 0 HB2 HIS A 32 6.950 -0.751 9.544 1.00 31.41 H new ATOM 0 HB3 HIS A 32 7.044 -2.186 10.546 1.00 31.41 H new ATOM 0 HD2 HIS A 32 7.807 -4.495 9.219 1.00 13.33 H new ATOM 0 HE1 HIS A 32 7.865 -2.857 5.307 1.00 62.01 H new ATOM 0 HE2 HIS A 32 8.437 -4.894 6.722 1.00 62.14 H new ATOM 481 N GLY A 33 4.346 0.412 9.115 1.00 63.10 N ATOM 482 CA GLY A 33 3.778 1.413 8.231 1.00 64.43 C ATOM 483 C GLY A 33 2.499 2.012 8.779 1.00 12.14 C ATOM 484 O GLY A 33 1.624 1.293 9.259 1.00 32.30 O ATOM 0 H GLY A 33 4.617 0.758 10.036 1.00 63.10 H new ATOM 0 HA2 GLY A 33 4.507 2.207 8.070 1.00 64.43 H new ATOM 0 HA3 GLY A 33 3.577 0.963 7.259 1.00 64.43 H new ATOM 488 N GLY A 34 2.390 3.336 8.710 1.00 32.44 N ATOM 489 CA GLY A 34 1.205 4.009 9.210 1.00 44.34 C ATOM 490 C GLY A 34 -0.076 3.413 8.661 1.00 24.42 C ATOM 491 O GLY A 34 -1.101 3.392 9.342 1.00 13.42 O ATOM 0 H GLY A 34 3.100 3.954 8.317 1.00 32.44 H new ATOM 0 HA2 GLY A 34 1.191 3.952 10.298 1.00 44.34 H new ATOM 0 HA3 GLY A 34 1.253 5.066 8.946 1.00 44.34 H new ATOM 495 N CYS A 35 -0.018 2.926 7.426 1.00 55.41 N ATOM 496 CA CYS A 35 -1.183 2.328 6.784 1.00 0.24 C ATOM 497 C CYS A 35 -1.537 0.994 7.435 1.00 11.12 C ATOM 498 O CYS A 35 -2.710 0.683 7.639 1.00 53.31 O ATOM 499 CB CYS A 35 -0.921 2.126 5.291 1.00 62.23 C ATOM 500 SG CYS A 35 -1.763 3.333 4.218 1.00 53.03 S ATOM 0 H CYS A 35 0.823 2.934 6.850 1.00 55.41 H new ATOM 0 HA CYS A 35 -2.025 3.008 6.909 1.00 0.24 H new ATOM 0 HB2 CYS A 35 0.152 2.182 5.111 1.00 62.23 H new ATOM 0 HB3 CYS A 35 -1.239 1.122 5.010 1.00 62.23 H new ATOM 505 N ALA A 36 -0.514 0.210 7.759 1.00 11.01 N ATOM 506 CA ALA A 36 -0.717 -1.089 8.389 1.00 44.14 C ATOM 507 C ALA A 36 -1.253 -0.934 9.808 1.00 41.43 C ATOM 508 O ALA A 36 -2.096 -1.713 10.252 1.00 34.34 O ATOM 509 CB ALA A 36 0.583 -1.880 8.397 1.00 3.31 C ATOM 0 H ALA A 36 0.463 0.452 7.596 1.00 11.01 H new ATOM 0 HA ALA A 36 -1.459 -1.635 7.807 1.00 44.14 H new ATOM 0 HB1 ALA A 36 0.417 -2.848 8.870 1.00 3.31 H new ATOM 0 HB2 ALA A 36 0.924 -2.031 7.373 1.00 3.31 H new ATOM 0 HB3 ALA A 36 1.341 -1.329 8.954 1.00 3.31 H new ATOM 515 N LEU A 37 -0.758 0.076 10.515 1.00 53.54 N ATOM 516 CA LEU A 37 -1.188 0.334 11.885 1.00 64.21 C ATOM 517 C LEU A 37 -2.553 1.013 11.909 1.00 32.13 C ATOM 518 O LEU A 37 -3.415 0.667 12.717 1.00 74.32 O ATOM 519 CB LEU A 37 -0.159 1.205 12.607 1.00 1.44 C ATOM 520 CG LEU A 37 -0.279 1.263 14.131 1.00 73.24 C ATOM 521 CD1 LEU A 37 -0.143 -0.128 14.730 1.00 70.43 C ATOM 522 CD2 LEU A 37 0.767 2.201 14.713 1.00 4.33 C ATOM 0 H LEU A 37 -0.059 0.730 10.162 1.00 53.54 H new ATOM 0 HA LEU A 37 -1.271 -0.623 12.400 1.00 64.21 H new ATOM 0 HB2 LEU A 37 0.837 0.841 12.355 1.00 1.44 H new ATOM 0 HB3 LEU A 37 -0.235 2.220 12.218 1.00 1.44 H new ATOM 0 HG LEU A 37 -1.266 1.650 14.384 1.00 73.24 H new ATOM 0 HD11 LEU A 37 -0.231 -0.067 15.815 1.00 70.43 H new ATOM 0 HD12 LEU A 37 -0.930 -0.772 14.338 1.00 70.43 H new ATOM 0 HD13 LEU A 37 0.830 -0.544 14.468 1.00 70.43 H new ATOM 0 HD21 LEU A 37 0.667 2.230 15.798 1.00 4.33 H new ATOM 0 HD22 LEU A 37 1.763 1.844 14.450 1.00 4.33 H new ATOM 0 HD23 LEU A 37 0.623 3.203 14.309 1.00 4.33 H new ATOM 534 N SER A 38 -2.743 1.980 11.018 1.00 55.04 N ATOM 535 CA SER A 38 -4.004 2.709 10.938 1.00 61.03 C ATOM 536 C SER A 38 -5.155 1.768 10.595 1.00 1.01 C ATOM 537 O SER A 38 -6.257 1.895 11.129 1.00 2.23 O ATOM 538 CB SER A 38 -3.909 3.820 9.890 1.00 33.01 C ATOM 539 OG SER A 38 -3.076 4.875 10.339 1.00 61.51 O ATOM 0 H SER A 38 -2.040 2.277 10.341 1.00 55.04 H new ATOM 0 HA SER A 38 -4.200 3.154 11.913 1.00 61.03 H new ATOM 0 HB2 SER A 38 -3.515 3.413 8.959 1.00 33.01 H new ATOM 0 HB3 SER A 38 -4.905 4.206 9.673 1.00 33.01 H new ATOM 0 HG SER A 38 -2.142 4.668 10.125 1.00 61.51 H new ATOM 545 N LYS A 39 -4.891 0.822 9.700 1.00 51.54 N ATOM 546 CA LYS A 39 -5.902 -0.142 9.285 1.00 74.35 C ATOM 547 C LYS A 39 -6.342 -1.010 10.460 1.00 43.22 C ATOM 548 O LYS A 39 -7.533 -1.117 10.753 1.00 24.15 O ATOM 549 CB LYS A 39 -5.362 -1.026 8.159 1.00 64.55 C ATOM 550 CG LYS A 39 -5.455 -0.386 6.784 1.00 32.33 C ATOM 551 CD LYS A 39 -4.461 -1.001 5.814 1.00 61.43 C ATOM 552 CE LYS A 39 -3.898 0.039 4.858 1.00 1.52 C ATOM 553 NZ LYS A 39 -4.469 -0.097 3.490 1.00 72.12 N ATOM 0 H LYS A 39 -3.984 0.703 9.248 1.00 51.54 H new ATOM 0 HA LYS A 39 -6.767 0.412 8.921 1.00 74.35 H new ATOM 0 HB2 LYS A 39 -4.320 -1.269 8.367 1.00 64.55 H new ATOM 0 HB3 LYS A 39 -5.913 -1.966 8.151 1.00 64.55 H new ATOM 0 HG2 LYS A 39 -6.466 -0.505 6.394 1.00 32.33 H new ATOM 0 HG3 LYS A 39 -5.269 0.685 6.867 1.00 32.33 H new ATOM 0 HD2 LYS A 39 -3.646 -1.463 6.371 1.00 61.43 H new ATOM 0 HD3 LYS A 39 -4.948 -1.793 5.246 1.00 61.43 H new ATOM 0 HE2 LYS A 39 -4.109 1.037 5.242 1.00 1.52 H new ATOM 0 HE3 LYS A 39 -2.814 -0.061 4.810 1.00 1.52 H new ATOM 0 HZ1 LYS A 39 -3.740 -0.463 2.844 1.00 72.12 H new ATOM 0 HZ2 LYS A 39 -5.273 -0.756 3.513 1.00 72.12 H new ATOM 0 HZ3 LYS A 39 -4.793 0.833 3.155 1.00 72.12 H new ATOM 567 N TYR A 40 -5.374 -1.625 11.129 1.00 25.31 N ATOM 568 CA TYR A 40 -5.661 -2.484 12.272 1.00 1.10 C ATOM 569 C TYR A 40 -6.174 -1.666 13.453 1.00 54.52 C ATOM 570 O TYR A 40 -6.856 -2.187 14.336 1.00 51.33 O ATOM 571 CB TYR A 40 -4.408 -3.260 12.681 1.00 1.14 C ATOM 572 CG TYR A 40 -3.882 -4.175 11.599 1.00 31.41 C ATOM 573 CD1 TYR A 40 -4.751 -4.883 10.778 1.00 54.25 C ATOM 574 CD2 TYR A 40 -2.517 -4.334 11.398 1.00 25.05 C ATOM 575 CE1 TYR A 40 -4.276 -5.721 9.788 1.00 43.02 C ATOM 576 CE2 TYR A 40 -2.032 -5.169 10.410 1.00 1.23 C ATOM 577 CZ TYR A 40 -2.915 -5.860 9.608 1.00 73.23 C ATOM 578 OH TYR A 40 -2.436 -6.694 8.623 1.00 15.12 O ATOM 0 H TYR A 40 -4.383 -1.545 10.900 1.00 25.31 H new ATOM 0 HA TYR A 40 -6.438 -3.190 11.977 1.00 1.10 H new ATOM 0 HB2 TYR A 40 -3.627 -2.552 12.958 1.00 1.14 H new ATOM 0 HB3 TYR A 40 -4.631 -3.852 13.569 1.00 1.14 H new ATOM 0 HD1 TYR A 40 -5.817 -4.776 10.916 1.00 54.25 H new ATOM 0 HD2 TYR A 40 -1.822 -3.795 12.025 1.00 25.05 H new ATOM 0 HE1 TYR A 40 -4.966 -6.264 9.159 1.00 43.02 H new ATOM 0 HE2 TYR A 40 -0.967 -5.280 10.267 1.00 1.23 H new ATOM 0 HH TYR A 40 -1.456 -6.678 8.628 1.00 15.12 H new ATOM 588 N LYS A 41 -5.842 -0.379 13.461 1.00 33.04 N ATOM 589 CA LYS A 41 -6.270 0.515 14.531 1.00 62.10 C ATOM 590 C LYS A 41 -7.682 1.031 14.277 1.00 54.25 C ATOM 591 O LYS A 41 -8.396 1.401 15.209 1.00 14.40 O ATOM 592 CB LYS A 41 -5.300 1.692 14.658 1.00 52.12 C ATOM 593 CG LYS A 41 -5.663 2.662 15.769 1.00 20.22 C ATOM 594 CD LYS A 41 -4.457 3.002 16.629 1.00 62.54 C ATOM 595 CE LYS A 41 -4.872 3.646 17.942 1.00 31.34 C ATOM 596 NZ LYS A 41 -3.820 3.504 18.987 1.00 71.33 N ATOM 0 H LYS A 41 -5.278 0.068 12.738 1.00 33.04 H new ATOM 0 HA LYS A 41 -6.271 -0.049 15.464 1.00 62.10 H new ATOM 0 HB2 LYS A 41 -4.296 1.307 14.837 1.00 52.12 H new ATOM 0 HB3 LYS A 41 -5.270 2.231 13.711 1.00 52.12 H new ATOM 0 HG2 LYS A 41 -6.072 3.575 15.337 1.00 20.22 H new ATOM 0 HG3 LYS A 41 -6.444 2.227 16.392 1.00 20.22 H new ATOM 0 HD2 LYS A 41 -3.886 2.096 16.832 1.00 62.54 H new ATOM 0 HD3 LYS A 41 -3.799 3.678 16.083 1.00 62.54 H new ATOM 0 HE2 LYS A 41 -5.080 4.703 17.778 1.00 31.34 H new ATOM 0 HE3 LYS A 41 -5.797 3.190 18.294 1.00 31.34 H new ATOM 0 HZ1 LYS A 41 -4.141 3.956 19.867 1.00 71.33 H new ATOM 0 HZ2 LYS A 41 -3.639 2.495 19.162 1.00 71.33 H new ATOM 0 HZ3 LYS A 41 -2.944 3.962 18.663 1.00 71.33 H new ATOM 610 N CYS A 42 -8.080 1.052 13.009 1.00 54.11 N ATOM 611 CA CYS A 42 -9.408 1.522 12.631 1.00 20.34 C ATOM 612 C CYS A 42 -10.452 0.430 12.845 1.00 73.32 C ATOM 613 O CYS A 42 -11.537 0.689 13.365 1.00 72.41 O ATOM 614 CB CYS A 42 -9.416 1.972 11.169 1.00 21.41 C ATOM 615 SG CYS A 42 -10.821 1.332 10.202 1.00 13.42 S ATOM 0 H CYS A 42 -7.502 0.749 12.226 1.00 54.11 H new ATOM 0 HA CYS A 42 -9.660 2.371 13.266 1.00 20.34 H new ATOM 0 HB2 CYS A 42 -9.432 3.061 11.135 1.00 21.41 H new ATOM 0 HB3 CYS A 42 -8.487 1.652 10.696 1.00 21.41 H new ATOM 620 N GLN A 43 -10.116 -0.791 12.440 1.00 43.55 N ATOM 621 CA GLN A 43 -11.024 -1.921 12.586 1.00 35.31 C ATOM 622 C GLN A 43 -11.367 -2.158 14.053 1.00 2.03 C ATOM 623 O GLN A 43 -12.523 -2.396 14.400 1.00 22.12 O ATOM 624 CB GLN A 43 -10.403 -3.183 11.985 1.00 31.32 C ATOM 625 CG GLN A 43 -8.941 -3.375 12.352 1.00 25.55 C ATOM 626 CD GLN A 43 -8.683 -4.697 13.049 1.00 5.01 C ATOM 627 OE1 GLN A 43 -8.283 -4.731 14.214 1.00 54.45 O ATOM 628 NE2 GLN A 43 -8.910 -5.795 12.338 1.00 22.45 N ATOM 0 H GLN A 43 -9.221 -1.022 12.008 1.00 43.55 H new ATOM 0 HA GLN A 43 -11.944 -1.687 12.050 1.00 35.31 H new ATOM 0 HB2 GLN A 43 -10.970 -4.052 12.319 1.00 31.32 H new ATOM 0 HB3 GLN A 43 -10.494 -3.141 10.900 1.00 31.32 H new ATOM 0 HG2 GLN A 43 -8.333 -3.320 11.449 1.00 25.55 H new ATOM 0 HG3 GLN A 43 -8.623 -2.559 13.000 1.00 25.55 H new ATOM 0 HE21 GLN A 43 -9.241 -5.720 11.376 1.00 22.45 H new ATOM 0 HE22 GLN A 43 -8.753 -6.713 12.754 1.00 22.45 H new ATOM 637 N ASN A 44 -10.353 -2.091 14.911 1.00 74.04 N ATOM 638 CA ASN A 44 -10.547 -2.299 16.341 1.00 32.10 C ATOM 639 C ASN A 44 -9.619 -1.400 17.152 1.00 13.12 C ATOM 640 O ASN A 44 -8.588 -1.833 17.666 1.00 2.23 O ATOM 641 CB ASN A 44 -10.300 -3.765 16.702 1.00 25.05 C ATOM 642 CG ASN A 44 -11.278 -4.702 16.020 1.00 5.03 C ATOM 643 OD1 ASN A 44 -10.949 -5.338 15.018 1.00 12.25 O ATOM 644 ND2 ASN A 44 -12.487 -4.791 16.561 1.00 1.14 N ATOM 0 H ASN A 44 -9.389 -1.894 14.640 1.00 74.04 H new ATOM 0 HA ASN A 44 -11.578 -2.041 16.584 1.00 32.10 H new ATOM 0 HB2 ASN A 44 -9.283 -4.039 16.421 1.00 25.05 H new ATOM 0 HB3 ASN A 44 -10.377 -3.888 17.782 1.00 25.05 H new ATOM 0 HD21 ASN A 44 -13.188 -5.405 16.146 1.00 1.14 H new ATOM 0 HD22 ASN A 44 -12.715 -4.245 17.392 1.00 1.14 H new ATOM 651 N PRO A 45 -9.993 -0.117 17.271 1.00 34.31 N ATOM 652 CA PRO A 45 -9.210 0.870 18.019 1.00 25.25 C ATOM 653 C PRO A 45 -9.244 0.618 19.523 1.00 12.30 C ATOM 654 O PRO A 45 -8.522 1.258 20.286 1.00 43.54 O ATOM 655 CB PRO A 45 -9.896 2.196 17.683 1.00 5.33 C ATOM 656 CG PRO A 45 -11.294 1.821 17.334 1.00 15.43 C ATOM 657 CD PRO A 45 -11.211 0.468 16.685 1.00 63.15 C ATOM 0 HA PRO A 45 -8.154 0.841 17.750 1.00 25.25 H new ATOM 0 HB2 PRO A 45 -9.870 2.881 18.530 1.00 5.33 H new ATOM 0 HB3 PRO A 45 -9.401 2.698 16.851 1.00 5.33 H new ATOM 0 HG2 PRO A 45 -11.923 1.789 18.224 1.00 15.43 H new ATOM 0 HG3 PRO A 45 -11.736 2.552 16.657 1.00 15.43 H new ATOM 0 HD2 PRO A 45 -12.092 -0.137 16.902 1.00 63.15 H new ATOM 0 HD3 PRO A 45 -11.137 0.546 15.600 1.00 63.15 H new ATOM 665 N ASN A 46 -10.089 -0.319 19.942 1.00 4.43 N ATOM 666 CA ASN A 46 -10.217 -0.655 21.356 1.00 50.53 C ATOM 667 C ASN A 46 -9.459 -1.938 21.681 1.00 41.11 C ATOM 668 O ASN A 46 -9.154 -2.214 22.841 1.00 25.35 O ATOM 669 CB ASN A 46 -11.692 -0.811 21.732 1.00 2.22 C ATOM 670 CG ASN A 46 -12.306 -2.070 21.153 1.00 70.43 C ATOM 671 OD1 ASN A 46 -12.157 -2.357 19.965 1.00 73.13 O ATOM 672 ND2 ASN A 46 -13.001 -2.829 21.992 1.00 72.52 N ATOM 0 H ASN A 46 -10.695 -0.858 19.323 1.00 4.43 H new ATOM 0 HA ASN A 46 -9.784 0.158 21.938 1.00 50.53 H new ATOM 0 HB2 ASN A 46 -11.787 -0.830 22.818 1.00 2.22 H new ATOM 0 HB3 ASN A 46 -12.248 0.057 21.378 1.00 2.22 H new ATOM 0 HD21 ASN A 46 -13.437 -3.689 21.660 1.00 72.52 H new ATOM 0 HD22 ASN A 46 -13.098 -2.552 22.969 1.00 72.52 H new ATOM 679 N HIS A 47 -9.157 -2.719 20.648 1.00 13.51 N ATOM 680 CA HIS A 47 -8.433 -3.973 20.823 1.00 14.44 C ATOM 681 C HIS A 47 -7.120 -3.743 21.565 1.00 11.32 C ATOM 682 O HIS A 47 -6.672 -2.607 21.714 1.00 1.51 O ATOM 683 CB HIS A 47 -8.159 -4.622 19.466 1.00 13.34 C ATOM 684 CG HIS A 47 -9.057 -5.782 19.166 1.00 64.54 C ATOM 685 ND1 HIS A 47 -10.376 -5.837 19.563 1.00 41.42 N ATOM 686 CD2 HIS A 47 -8.818 -6.937 18.500 1.00 1.22 C ATOM 687 CE1 HIS A 47 -10.909 -6.975 19.156 1.00 15.33 C ATOM 688 NE2 HIS A 47 -9.985 -7.660 18.509 1.00 61.45 N ATOM 0 H HIS A 47 -9.403 -2.505 19.681 1.00 13.51 H new ATOM 0 HA HIS A 47 -9.054 -4.642 21.418 1.00 14.44 H new ATOM 0 HB2 HIS A 47 -8.274 -3.872 18.684 1.00 13.34 H new ATOM 0 HB3 HIS A 47 -7.122 -4.958 19.436 1.00 13.34 H new ATOM 0 HD2 HIS A 47 -7.884 -7.234 18.047 1.00 1.22 H new ATOM 0 HE1 HIS A 47 -11.928 -7.291 19.324 1.00 15.33 H new ATOM 0 HE2 HIS A 47 -10.117 -8.578 18.084 1.00 61.45 H new ATOM 696 N GLU A 48 -6.510 -4.829 22.028 1.00 4.05 N ATOM 697 CA GLU A 48 -5.249 -4.744 22.756 1.00 22.11 C ATOM 698 C GLU A 48 -4.069 -5.044 21.836 1.00 4.04 C ATOM 699 O GLU A 48 -3.832 -6.194 21.466 1.00 42.14 O ATOM 700 CB GLU A 48 -5.249 -5.717 23.937 1.00 73.10 C ATOM 701 CG GLU A 48 -4.530 -5.184 25.165 1.00 74.20 C ATOM 702 CD GLU A 48 -4.614 -6.131 26.347 1.00 54.33 C ATOM 703 OE1 GLU A 48 -5.688 -6.195 26.981 1.00 71.01 O ATOM 704 OE2 GLU A 48 -3.606 -6.807 26.637 1.00 64.52 O ATOM 0 H GLU A 48 -6.868 -5.777 21.912 1.00 4.05 H new ATOM 0 HA GLU A 48 -5.145 -3.727 23.133 1.00 22.11 H new ATOM 0 HB2 GLU A 48 -6.280 -5.952 24.203 1.00 73.10 H new ATOM 0 HB3 GLU A 48 -4.779 -6.651 23.628 1.00 73.10 H new ATOM 0 HG2 GLU A 48 -3.483 -5.007 24.920 1.00 74.20 H new ATOM 0 HG3 GLU A 48 -4.959 -4.222 25.444 1.00 74.20 H new ATOM 711 N LYS A 49 -3.331 -4.001 21.471 1.00 1.01 N ATOM 712 CA LYS A 49 -2.175 -4.150 20.595 1.00 24.15 C ATOM 713 C LYS A 49 -1.109 -5.027 21.246 1.00 50.41 C ATOM 714 O LYS A 49 -0.492 -4.638 22.239 1.00 74.21 O ATOM 715 CB LYS A 49 -1.585 -2.779 20.257 1.00 72.02 C ATOM 716 CG LYS A 49 -0.294 -2.852 19.461 1.00 43.11 C ATOM 717 CD LYS A 49 0.306 -1.473 19.243 1.00 11.33 C ATOM 718 CE LYS A 49 1.221 -1.076 20.391 1.00 5.41 C ATOM 719 NZ LYS A 49 1.457 0.394 20.430 1.00 51.33 N ATOM 0 H LYS A 49 -3.513 -3.043 21.769 1.00 1.01 H new ATOM 0 HA LYS A 49 -2.507 -4.633 19.676 1.00 24.15 H new ATOM 0 HB2 LYS A 49 -2.319 -2.206 19.690 1.00 72.02 H new ATOM 0 HB3 LYS A 49 -1.401 -2.234 21.183 1.00 72.02 H new ATOM 0 HG2 LYS A 49 0.423 -3.483 19.986 1.00 43.11 H new ATOM 0 HG3 LYS A 49 -0.486 -3.323 18.497 1.00 43.11 H new ATOM 0 HD2 LYS A 49 0.867 -1.463 18.309 1.00 11.33 H new ATOM 0 HD3 LYS A 49 -0.493 -0.739 19.143 1.00 11.33 H new ATOM 0 HE2 LYS A 49 0.780 -1.398 21.335 1.00 5.41 H new ATOM 0 HE3 LYS A 49 2.175 -1.594 20.291 1.00 5.41 H new ATOM 0 HZ1 LYS A 49 2.200 0.608 21.125 1.00 51.33 H new ATOM 0 HZ2 LYS A 49 1.757 0.722 19.490 1.00 51.33 H new ATOM 0 HZ3 LYS A 49 0.578 0.880 20.702 1.00 51.33 H new ATOM 733 N LEU A 50 -0.896 -6.209 20.680 1.00 71.42 N ATOM 734 CA LEU A 50 0.097 -7.141 21.204 1.00 52.21 C ATOM 735 C LEU A 50 1.511 -6.637 20.936 1.00 2.40 C ATOM 736 O LEU A 50 1.851 -6.280 19.809 1.00 60.13 O ATOM 737 CB LEU A 50 -0.091 -8.523 20.577 1.00 33.42 C ATOM 738 CG LEU A 50 -1.417 -9.223 20.880 1.00 25.35 C ATOM 739 CD1 LEU A 50 -1.760 -10.216 19.781 1.00 62.12 C ATOM 740 CD2 LEU A 50 -1.354 -9.921 22.231 1.00 32.23 C ATOM 0 H LEU A 50 -1.397 -6.545 19.858 1.00 71.42 H new ATOM 0 HA LEU A 50 -0.044 -7.216 22.282 1.00 52.21 H new ATOM 0 HB2 LEU A 50 0.007 -8.426 19.496 1.00 33.42 H new ATOM 0 HB3 LEU A 50 0.722 -9.166 20.914 1.00 33.42 H new ATOM 0 HG LEU A 50 -2.203 -8.469 20.918 1.00 25.35 H new ATOM 0 HD11 LEU A 50 -2.706 -10.704 20.014 1.00 62.12 H new ATOM 0 HD12 LEU A 50 -1.847 -9.690 18.830 1.00 62.12 H new ATOM 0 HD13 LEU A 50 -0.973 -10.966 19.710 1.00 62.12 H new ATOM 0 HD21 LEU A 50 -2.306 -10.414 22.431 1.00 32.23 H new ATOM 0 HD22 LEU A 50 -0.556 -10.664 22.220 1.00 32.23 H new ATOM 0 HD23 LEU A 50 -1.155 -9.186 23.011 1.00 32.23 H new ATOM 752 N GLY A 51 2.333 -6.612 21.981 1.00 42.40 N ATOM 753 CA GLY A 51 3.702 -6.152 21.837 1.00 0.32 C ATOM 754 C GLY A 51 4.699 -7.082 22.499 1.00 71.40 C ATOM 755 O GLY A 51 4.604 -7.355 23.696 1.00 43.01 O ATOM 0 H GLY A 51 2.075 -6.902 22.924 1.00 42.40 H new ATOM 0 HA2 GLY A 51 3.942 -6.062 20.778 1.00 0.32 H new ATOM 0 HA3 GLY A 51 3.795 -5.156 22.271 1.00 0.32 H new ATOM 759 N TYR A 52 5.656 -7.573 21.719 1.00 11.41 N ATOM 760 CA TYR A 52 6.672 -8.482 22.236 1.00 40.33 C ATOM 761 C TYR A 52 6.031 -9.645 22.986 1.00 62.42 C ATOM 762 O TYR A 52 6.610 -10.187 23.928 1.00 31.05 O ATOM 763 CB TYR A 52 7.634 -7.733 23.159 1.00 1.25 C ATOM 764 CG TYR A 52 8.901 -8.500 23.465 1.00 51.24 C ATOM 765 CD1 TYR A 52 9.860 -8.715 22.483 1.00 42.52 C ATOM 766 CD2 TYR A 52 9.139 -9.009 24.735 1.00 32.14 C ATOM 767 CE1 TYR A 52 11.019 -9.415 22.757 1.00 35.41 C ATOM 768 CE2 TYR A 52 10.295 -9.710 25.019 1.00 0.11 C ATOM 769 CZ TYR A 52 11.232 -9.911 24.027 1.00 55.14 C ATOM 770 OH TYR A 52 12.385 -10.608 24.304 1.00 32.32 O ATOM 0 H TYR A 52 5.749 -7.357 20.727 1.00 11.41 H new ATOM 0 HA TYR A 52 7.230 -8.883 21.390 1.00 40.33 H new ATOM 0 HB2 TYR A 52 7.898 -6.781 22.699 1.00 1.25 H new ATOM 0 HB3 TYR A 52 7.123 -7.504 24.094 1.00 1.25 H new ATOM 0 HD1 TYR A 52 9.697 -8.328 21.488 1.00 42.52 H new ATOM 0 HD2 TYR A 52 8.408 -8.854 25.514 1.00 32.14 H new ATOM 0 HE1 TYR A 52 11.754 -9.573 21.982 1.00 35.41 H new ATOM 0 HE2 TYR A 52 10.464 -10.099 26.012 1.00 0.11 H new ATOM 0 HH TYR A 52 12.381 -10.887 25.243 1.00 32.32 H new ATOM 780 N THR A 53 4.831 -10.026 22.560 1.00 71.42 N ATOM 781 CA THR A 53 4.109 -11.125 23.190 1.00 45.03 C ATOM 782 C THR A 53 4.480 -12.461 22.556 1.00 23.04 C ATOM 783 O THR A 53 4.892 -12.517 21.397 1.00 31.11 O ATOM 784 CB THR A 53 2.585 -10.927 23.088 1.00 22.35 C ATOM 785 OG1 THR A 53 2.266 -9.533 23.162 1.00 60.34 O ATOM 786 CG2 THR A 53 1.867 -11.676 24.201 1.00 24.22 C ATOM 0 H THR A 53 4.338 -9.590 21.781 1.00 71.42 H new ATOM 0 HA THR A 53 4.398 -11.132 24.241 1.00 45.03 H new ATOM 0 HB THR A 53 2.252 -11.325 22.129 1.00 22.35 H new ATOM 0 HG1 THR A 53 1.295 -9.416 23.095 1.00 60.34 H new ATOM 0 HG21 THR A 53 0.792 -11.522 24.109 1.00 24.22 H new ATOM 0 HG22 THR A 53 2.089 -12.741 24.125 1.00 24.22 H new ATOM 0 HG23 THR A 53 2.205 -11.303 25.168 1.00 24.22 H new ATOM 794 N HIS A 54 4.332 -13.536 23.324 1.00 74.11 N ATOM 795 CA HIS A 54 4.650 -14.873 22.836 1.00 20.55 C ATOM 796 C HIS A 54 3.850 -15.198 21.578 1.00 4.22 C ATOM 797 O HIS A 54 4.239 -16.059 20.790 1.00 21.11 O ATOM 798 CB HIS A 54 4.365 -15.915 23.919 1.00 73.12 C ATOM 799 CG HIS A 54 5.601 -16.534 24.496 1.00 52.45 C ATOM 800 ND1 HIS A 54 5.638 -17.820 24.992 1.00 53.43 N ATOM 801 CD2 HIS A 54 6.850 -16.036 24.652 1.00 13.40 C ATOM 802 CE1 HIS A 54 6.855 -18.085 25.430 1.00 63.30 C ATOM 803 NE2 HIS A 54 7.610 -17.019 25.235 1.00 62.20 N ATOM 0 H HIS A 54 3.994 -13.507 24.286 1.00 74.11 H new ATOM 0 HA HIS A 54 5.711 -14.899 22.587 1.00 20.55 H new ATOM 0 HB2 HIS A 54 3.795 -15.446 24.721 1.00 73.12 H new ATOM 0 HB3 HIS A 54 3.737 -16.701 23.499 1.00 73.12 H new ATOM 0 HD2 HIS A 54 7.186 -15.049 24.370 1.00 13.40 H new ATOM 0 HE1 HIS A 54 7.178 -19.016 25.873 1.00 63.30 H new ATOM 0 HE2 HIS A 54 8.597 -16.939 25.478 1.00 62.20 H new ATOM 811 N GLU A 55 2.732 -14.503 21.398 1.00 52.50 N ATOM 812 CA GLU A 55 1.878 -14.719 20.236 1.00 15.22 C ATOM 813 C GLU A 55 2.445 -14.017 19.006 1.00 54.33 C ATOM 814 O GLU A 55 2.237 -14.457 17.875 1.00 72.04 O ATOM 815 CB GLU A 55 0.460 -14.215 20.517 1.00 43.14 C ATOM 816 CG GLU A 55 -0.191 -14.870 21.723 1.00 1.42 C ATOM 817 CD GLU A 55 -1.703 -14.757 21.703 1.00 0.31 C ATOM 818 OE1 GLU A 55 -2.222 -13.684 22.077 1.00 32.23 O ATOM 819 OE2 GLU A 55 -2.367 -15.740 21.314 1.00 63.03 O ATOM 0 H GLU A 55 2.396 -13.786 22.041 1.00 52.50 H new ATOM 0 HA GLU A 55 1.842 -15.790 20.037 1.00 15.22 H new ATOM 0 HB2 GLU A 55 0.491 -13.137 20.672 1.00 43.14 H new ATOM 0 HB3 GLU A 55 -0.160 -14.393 19.639 1.00 43.14 H new ATOM 0 HG2 GLU A 55 0.091 -15.922 21.756 1.00 1.42 H new ATOM 0 HG3 GLU A 55 0.192 -14.409 22.633 1.00 1.42 H new ATOM 826 N CYS A 56 3.162 -12.922 19.235 1.00 54.44 N ATOM 827 CA CYS A 56 3.759 -12.157 18.147 1.00 55.54 C ATOM 828 C CYS A 56 5.270 -12.360 18.104 1.00 3.44 C ATOM 829 O CYS A 56 6.018 -11.452 17.741 1.00 20.34 O ATOM 830 CB CYS A 56 3.437 -10.669 18.305 1.00 71.23 C ATOM 831 SG CYS A 56 1.657 -10.284 18.256 1.00 60.04 S ATOM 0 H CYS A 56 3.344 -12.544 20.165 1.00 54.44 H new ATOM 0 HA CYS A 56 3.335 -12.516 17.209 1.00 55.54 H new ATOM 0 HB2 CYS A 56 3.848 -10.318 19.252 1.00 71.23 H new ATOM 0 HB3 CYS A 56 3.940 -10.113 17.514 1.00 71.23 H new ATOM 836 N GLU A 57 5.712 -13.557 18.478 1.00 12.41 N ATOM 837 CA GLU A 57 7.134 -13.878 18.483 1.00 21.02 C ATOM 838 C GLU A 57 7.772 -13.545 17.138 1.00 41.43 C ATOM 839 O GLU A 57 8.898 -13.052 17.079 1.00 63.32 O ATOM 840 CB GLU A 57 7.344 -15.359 18.807 1.00 52.24 C ATOM 841 CG GLU A 57 8.030 -15.599 20.141 1.00 73.21 C ATOM 842 CD GLU A 57 8.190 -17.074 20.457 1.00 2.40 C ATOM 843 OE1 GLU A 57 7.194 -17.818 20.342 1.00 0.51 O ATOM 844 OE2 GLU A 57 9.313 -17.483 20.819 1.00 22.13 O ATOM 0 H GLU A 57 5.106 -14.319 18.781 1.00 12.41 H new ATOM 0 HA GLU A 57 7.614 -13.273 19.253 1.00 21.02 H new ATOM 0 HB2 GLU A 57 6.377 -15.862 18.810 1.00 52.24 H new ATOM 0 HB3 GLU A 57 7.938 -15.815 18.015 1.00 52.24 H new ATOM 0 HG2 GLU A 57 9.011 -15.125 20.131 1.00 73.21 H new ATOM 0 HG3 GLU A 57 7.453 -15.122 20.933 1.00 73.21 H new ATOM 851 N GLU A 58 7.043 -13.818 16.060 1.00 43.41 N ATOM 852 CA GLU A 58 7.539 -13.548 14.715 1.00 12.02 C ATOM 853 C GLU A 58 7.807 -12.058 14.523 1.00 63.11 C ATOM 854 O GLU A 58 8.709 -11.670 13.781 1.00 40.11 O ATOM 855 CB GLU A 58 6.533 -14.035 13.670 1.00 62.20 C ATOM 856 CG GLU A 58 6.223 -15.519 13.769 1.00 63.40 C ATOM 857 CD GLU A 58 4.739 -15.798 13.906 1.00 10.40 C ATOM 858 OE1 GLU A 58 4.022 -15.704 12.888 1.00 61.45 O ATOM 859 OE2 GLU A 58 4.294 -16.108 15.031 1.00 63.03 O ATOM 0 H GLU A 58 6.108 -14.225 16.092 1.00 43.41 H new ATOM 0 HA GLU A 58 8.477 -14.088 14.586 1.00 12.02 H new ATOM 0 HB2 GLU A 58 5.607 -13.471 13.779 1.00 62.20 H new ATOM 0 HB3 GLU A 58 6.922 -13.819 12.675 1.00 62.20 H new ATOM 0 HG2 GLU A 58 6.604 -16.026 12.882 1.00 63.40 H new ATOM 0 HG3 GLU A 58 6.748 -15.940 14.626 1.00 63.40 H new ATOM 866 N ALA A 59 7.017 -11.229 15.197 1.00 42.33 N ATOM 867 CA ALA A 59 7.170 -9.782 15.102 1.00 73.23 C ATOM 868 C ALA A 59 8.509 -9.332 15.677 1.00 75.52 C ATOM 869 O ALA A 59 9.103 -8.363 15.205 1.00 40.03 O ATOM 870 CB ALA A 59 6.024 -9.083 15.818 1.00 52.44 C ATOM 0 H ALA A 59 6.265 -11.534 15.815 1.00 42.33 H new ATOM 0 HA ALA A 59 7.147 -9.507 14.047 1.00 73.23 H new ATOM 0 HB1 ALA A 59 6.151 -8.003 15.739 1.00 52.44 H new ATOM 0 HB2 ALA A 59 5.078 -9.372 15.359 1.00 52.44 H new ATOM 0 HB3 ALA A 59 6.021 -9.372 16.869 1.00 52.44 H new ATOM 876 N ILE A 60 8.977 -10.042 16.698 1.00 13.11 N ATOM 877 CA ILE A 60 10.246 -9.715 17.337 1.00 74.04 C ATOM 878 C ILE A 60 11.368 -9.615 16.309 1.00 2.24 C ATOM 879 O ILE A 60 12.184 -8.694 16.352 1.00 0.33 O ATOM 880 CB ILE A 60 10.628 -10.763 18.398 1.00 62.30 C ATOM 881 CG1 ILE A 60 9.529 -10.875 19.456 1.00 13.51 C ATOM 882 CG2 ILE A 60 11.958 -10.402 19.044 1.00 73.53 C ATOM 883 CD1 ILE A 60 9.818 -11.908 20.522 1.00 2.11 C ATOM 0 H ILE A 60 8.497 -10.847 17.100 1.00 13.11 H new ATOM 0 HA ILE A 60 10.115 -8.749 17.824 1.00 74.04 H new ATOM 0 HB ILE A 60 10.734 -11.731 17.909 1.00 62.30 H new ATOM 0 HG12 ILE A 60 9.393 -9.903 19.931 1.00 13.51 H new ATOM 0 HG13 ILE A 60 8.588 -11.125 18.966 1.00 13.51 H new ATOM 0 HG21 ILE A 60 12.215 -11.152 19.792 1.00 73.53 H new ATOM 0 HG22 ILE A 60 12.736 -10.369 18.281 1.00 73.53 H new ATOM 0 HG23 ILE A 60 11.877 -9.426 19.522 1.00 73.53 H new ATOM 0 HD11 ILE A 60 8.996 -11.932 21.238 1.00 2.11 H new ATOM 0 HD12 ILE A 60 9.925 -12.889 20.059 1.00 2.11 H new ATOM 0 HD13 ILE A 60 10.742 -11.649 21.039 1.00 2.11 H new ATOM 895 N LYS A 61 11.403 -10.568 15.384 1.00 21.15 N ATOM 896 CA LYS A 61 12.423 -10.587 14.343 1.00 62.22 C ATOM 897 C LYS A 61 12.025 -9.690 13.175 1.00 22.20 C ATOM 898 O LYS A 61 12.870 -9.034 12.569 1.00 44.44 O ATOM 899 CB LYS A 61 12.649 -12.017 13.847 1.00 33.53 C ATOM 900 CG LYS A 61 11.385 -12.694 13.346 1.00 53.25 C ATOM 901 CD LYS A 61 11.675 -14.079 12.793 1.00 62.11 C ATOM 902 CE LYS A 61 11.615 -15.138 13.883 1.00 2.11 C ATOM 903 NZ LYS A 61 12.666 -16.178 13.704 1.00 33.24 N ATOM 0 H LYS A 61 10.736 -11.338 15.334 1.00 21.15 H new ATOM 0 HA LYS A 61 13.350 -10.207 14.771 1.00 62.22 H new ATOM 0 HB2 LYS A 61 13.386 -12.002 13.044 1.00 33.53 H new ATOM 0 HB3 LYS A 61 13.073 -12.611 14.657 1.00 33.53 H new ATOM 0 HG2 LYS A 61 10.665 -12.770 14.161 1.00 53.25 H new ATOM 0 HG3 LYS A 61 10.926 -12.081 12.571 1.00 53.25 H new ATOM 0 HD2 LYS A 61 10.954 -14.318 12.012 1.00 62.11 H new ATOM 0 HD3 LYS A 61 12.662 -14.088 12.330 1.00 62.11 H new ATOM 0 HE2 LYS A 61 11.735 -14.664 14.857 1.00 2.11 H new ATOM 0 HE3 LYS A 61 10.632 -15.610 13.877 1.00 2.11 H new ATOM 0 HZ1 LYS A 61 12.592 -16.881 14.467 1.00 33.24 H new ATOM 0 HZ2 LYS A 61 12.536 -16.648 12.785 1.00 33.24 H new ATOM 0 HZ3 LYS A 61 13.605 -15.732 13.735 1.00 33.24 H new ATOM 917 N ASN A 62 10.733 -9.667 12.867 1.00 54.25 N ATOM 918 CA ASN A 62 10.223 -8.849 11.772 1.00 72.23 C ATOM 919 C ASN A 62 10.463 -7.367 12.042 1.00 65.01 C ATOM 920 O ASN A 62 10.543 -6.562 11.115 1.00 44.31 O ATOM 921 CB ASN A 62 8.728 -9.106 11.569 1.00 42.02 C ATOM 922 CG ASN A 62 8.148 -8.281 10.436 1.00 64.10 C ATOM 923 OD1 ASN A 62 7.452 -7.293 10.666 1.00 13.35 O ATOM 924 ND2 ASN A 62 8.434 -8.685 9.204 1.00 63.23 N ATOM 0 H ASN A 62 10.020 -10.205 13.360 1.00 54.25 H new ATOM 0 HA ASN A 62 10.759 -9.126 10.865 1.00 72.23 H new ATOM 0 HB2 ASN A 62 8.569 -10.164 11.363 1.00 42.02 H new ATOM 0 HB3 ASN A 62 8.194 -8.877 12.491 1.00 42.02 H new ATOM 0 HD21 ASN A 62 8.072 -8.170 8.401 1.00 63.23 H new ATOM 0 HD22 ASN A 62 9.016 -9.511 9.060 1.00 63.23 H new ATOM 931 N ALA A 63 10.579 -7.015 13.318 1.00 14.12 N ATOM 932 CA ALA A 63 10.813 -5.631 13.711 1.00 52.23 C ATOM 933 C ALA A 63 12.302 -5.355 13.889 1.00 30.34 C ATOM 934 O ALA A 63 13.110 -6.267 14.067 1.00 73.42 O ATOM 935 CB ALA A 63 10.057 -5.311 14.992 1.00 4.41 C ATOM 0 H ALA A 63 10.515 -7.670 14.098 1.00 14.12 H new ATOM 0 HA ALA A 63 10.444 -4.985 12.914 1.00 52.23 H new ATOM 0 HB1 ALA A 63 10.241 -4.274 15.274 1.00 4.41 H new ATOM 0 HB2 ALA A 63 8.989 -5.459 14.831 1.00 4.41 H new ATOM 0 HB3 ALA A 63 10.399 -5.970 15.790 1.00 4.41 H new ATOM 941 N PRO A 64 12.676 -4.068 13.841 1.00 24.30 N ATOM 942 CA PRO A 64 14.071 -3.643 13.995 1.00 32.23 C ATOM 943 C PRO A 64 14.583 -3.841 15.418 1.00 50.50 C ATOM 944 O PRO A 64 14.148 -3.157 16.345 1.00 43.53 O ATOM 945 CB PRO A 64 14.029 -2.154 13.644 1.00 54.01 C ATOM 946 CG PRO A 64 12.629 -1.735 13.937 1.00 24.03 C ATOM 947 CD PRO A 64 11.767 -2.929 13.633 1.00 42.23 C ATOM 0 HA PRO A 64 14.746 -4.224 13.367 1.00 32.23 H new ATOM 0 HB2 PRO A 64 14.745 -1.587 14.239 1.00 54.01 H new ATOM 0 HB3 PRO A 64 14.281 -1.987 12.597 1.00 54.01 H new ATOM 0 HG2 PRO A 64 12.522 -1.432 14.979 1.00 24.03 H new ATOM 0 HG3 PRO A 64 12.341 -0.880 13.325 1.00 24.03 H new ATOM 0 HD2 PRO A 64 10.902 -2.979 14.295 1.00 42.23 H new ATOM 0 HD3 PRO A 64 11.386 -2.900 12.612 1.00 42.23 H new ATOM 955 N ARG A 65 15.509 -4.779 15.584 1.00 61.23 N ATOM 956 CA ARG A 65 16.080 -5.067 16.894 1.00 13.42 C ATOM 957 C ARG A 65 17.572 -4.749 16.919 1.00 61.33 C ATOM 958 O ARG A 65 18.240 -4.707 15.885 1.00 12.22 O ATOM 959 CB ARG A 65 15.853 -6.534 17.262 1.00 63.10 C ATOM 960 CG ARG A 65 16.076 -7.493 16.104 1.00 34.42 C ATOM 961 CD ARG A 65 16.672 -8.810 16.578 1.00 40.41 C ATOM 962 NE ARG A 65 15.690 -9.891 16.568 1.00 10.41 N ATOM 963 CZ ARG A 65 15.941 -11.115 17.017 1.00 33.32 C ATOM 964 NH1 ARG A 65 17.135 -11.413 17.510 1.00 42.15 N ATOM 965 NH2 ARG A 65 14.995 -12.045 16.975 1.00 61.32 N ATOM 0 H ARG A 65 15.880 -5.353 14.827 1.00 61.23 H new ATOM 0 HA ARG A 65 15.580 -4.435 17.627 1.00 13.42 H new ATOM 0 HB2 ARG A 65 16.522 -6.803 18.079 1.00 63.10 H new ATOM 0 HB3 ARG A 65 14.835 -6.654 17.631 1.00 63.10 H new ATOM 0 HG2 ARG A 65 15.129 -7.682 15.599 1.00 34.42 H new ATOM 0 HG3 ARG A 65 16.741 -7.034 15.373 1.00 34.42 H new ATOM 0 HD2 ARG A 65 17.513 -9.078 15.938 1.00 40.41 H new ATOM 0 HD3 ARG A 65 17.066 -8.687 17.587 1.00 40.41 H new ATOM 0 HE ARG A 65 14.761 -9.695 16.196 1.00 10.41 H new ATOM 0 HH11 ARG A 65 17.864 -10.701 17.545 1.00 42.15 H new ATOM 0 HH12 ARG A 65 17.324 -12.354 17.854 1.00 42.15 H new ATOM 0 HH21 ARG A 65 14.075 -11.820 16.598 1.00 61.32 H new ATOM 0 HH22 ARG A 65 15.188 -12.985 17.320 1.00 61.32 H new ATOM 979 N PRO A 66 18.109 -4.521 18.126 1.00 11.54 N ATOM 980 CA PRO A 66 19.528 -4.203 18.315 1.00 74.21 C ATOM 981 C PRO A 66 20.432 -5.398 18.031 1.00 14.10 C ATOM 982 O PRO A 66 20.278 -6.077 17.016 1.00 63.01 O ATOM 983 CB PRO A 66 19.610 -3.809 19.792 1.00 72.42 C ATOM 984 CG PRO A 66 18.463 -4.510 20.435 1.00 22.11 C ATOM 985 CD PRO A 66 17.372 -4.555 19.401 1.00 3.41 C ATOM 0 HA PRO A 66 19.865 -3.423 17.633 1.00 74.21 H new ATOM 0 HB2 PRO A 66 20.559 -4.116 20.232 1.00 72.42 H new ATOM 0 HB3 PRO A 66 19.535 -2.729 19.918 1.00 72.42 H new ATOM 0 HG2 PRO A 66 18.746 -5.515 20.748 1.00 22.11 H new ATOM 0 HG3 PRO A 66 18.133 -3.979 21.328 1.00 22.11 H new ATOM 0 HD2 PRO A 66 16.769 -5.458 19.492 1.00 3.41 H new ATOM 0 HD3 PRO A 66 16.693 -3.707 19.496 1.00 3.41 H new TER 993 PRO A 66