USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 299 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 31 ASN : amide:sc= 1.2 K(o=2.3,f=-8.3!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -151:sc= 1.14 (180deg=0) USER MOD Set 2.1: A 8 THR OG1 : rot -44:sc= 1.58 USER MOD Set 2.2: A 9 SER OG : rot -3:sc= 1.22 USER MOD Set 2.3: A 11 LYS NZ :NH3+ 167:sc= 1.47 (180deg=0) USER MOD Set 2.4: A 12 GLN : amide:sc= 1.41 K(o=5.7,f=-2!) USER MOD Single : A 1 THR N :NH3+ -169:sc= 1.18 (180deg=1.1) USER MOD Single : A 1 THR OG1 : rot -178:sc= 0.579 USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= 2.35 (180deg=1.56) USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= 2.43 (180deg=1.75) USER MOD Single : A 20 GLN : amide:sc= -0.301 X(o=-0.3,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -176:sc= 1.22 (180deg=1.15) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 160:sc= 1.23 (180deg=0.668) USER MOD Single : A 37 TYR OH : rot 30:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -1.94 X(o=-1.9,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.794 0.538 0.825 1.00 1.00 N ATOM 2 CA THR A 1 2.369 0.585 -0.574 1.00 1.00 C ATOM 3 C THR A 1 2.352 1.989 -1.117 1.00 1.00 C ATOM 4 O THR A 1 1.874 2.914 -0.468 1.00 1.00 O ATOM 5 CB THR A 1 1.669 -0.398 -1.527 1.00 1.00 C ATOM 6 OG1 THR A 1 0.257 -0.289 -1.443 1.00 1.00 O ATOM 7 CG2 THR A 1 2.023 -1.837 -1.122 1.00 1.00 C ATOM 0 H1 THR A 1 1.985 -0.393 1.248 1.00 1.00 H new ATOM 0 H2 THR A 1 2.235 1.279 1.407 1.00 1.00 H new ATOM 0 H3 THR A 1 0.767 0.696 0.784 1.00 1.00 H new ATOM 0 HA THR A 1 3.408 0.263 -0.505 1.00 1.00 H new ATOM 0 HB THR A 1 2.001 -0.161 -2.538 1.00 1.00 H new ATOM 0 HG1 THR A 1 -0.158 -0.946 -2.040 1.00 1.00 H new ATOM 0 HG21 THR A 1 1.528 -2.537 -1.796 1.00 1.00 H new ATOM 0 HG22 THR A 1 3.102 -1.977 -1.182 1.00 1.00 H new ATOM 0 HG23 THR A 1 1.690 -2.020 -0.100 1.00 1.00 H new ATOM 17 N VAL A 2 2.930 2.198 -2.301 1.00 1.00 N ATOM 18 CA VAL A 2 3.001 3.452 -2.990 1.00 1.00 C ATOM 19 C VAL A 2 2.728 2.972 -4.385 1.00 1.00 C ATOM 20 O VAL A 2 3.188 1.907 -4.787 1.00 1.00 O ATOM 21 CB VAL A 2 4.370 4.129 -2.931 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.412 5.397 -3.810 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.701 4.502 -1.473 1.00 1.00 C ATOM 0 H VAL A 2 3.381 1.444 -2.819 1.00 1.00 H new ATOM 0 HA VAL A 2 2.333 4.208 -2.578 1.00 1.00 H new ATOM 0 HB VAL A 2 5.110 3.426 -3.314 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.400 5.853 -3.744 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.204 5.129 -4.846 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.661 6.106 -3.462 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.678 4.985 -1.434 1.00 1.00 H new ATOM 0 HG22 VAL A 2 3.943 5.186 -1.091 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.717 3.600 -0.861 1.00 1.00 H new ATOM 33 N ILE A 3 1.913 3.722 -5.099 1.00 1.00 N ATOM 34 CA ILE A 3 1.617 3.659 -6.477 1.00 1.00 C ATOM 35 C ILE A 3 1.963 5.044 -6.945 1.00 1.00 C ATOM 36 O ILE A 3 1.955 6.012 -6.186 1.00 1.00 O ATOM 37 CB ILE A 3 0.131 3.449 -6.756 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.707 3.200 -5.471 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.073 2.286 -7.756 1.00 1.00 C ATOM 40 CD1 ILE A 3 -2.192 2.923 -5.755 1.00 1.00 C ATOM 0 H ILE A 3 1.390 4.475 -4.651 1.00 1.00 H new ATOM 0 HA ILE A 3 2.147 2.836 -6.956 1.00 1.00 H new ATOM 0 HB ILE A 3 -0.326 4.348 -7.169 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.284 2.354 -4.929 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.625 4.070 -4.819 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.966 2.074 -8.007 1.00 1.00 H new ATOM 0 HG22 ILE A 3 0.617 2.557 -8.661 1.00 1.00 H new ATOM 0 HG23 ILE A 3 0.527 1.401 -7.311 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.718 2.758 -4.814 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.630 3.778 -6.270 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -2.283 2.036 -6.382 1.00 1.00 H new ATOM 52 N ASP A 4 2.181 5.174 -8.246 1.00 1.00 N ATOM 53 CA ASP A 4 2.387 6.407 -8.952 1.00 1.00 C ATOM 54 C ASP A 4 1.065 6.957 -9.467 1.00 1.00 C ATOM 55 O ASP A 4 0.879 7.379 -10.611 1.00 1.00 O ATOM 56 CB ASP A 4 3.505 6.303 -10.019 1.00 1.00 C ATOM 57 CG ASP A 4 4.290 7.593 -10.039 1.00 1.00 C ATOM 58 OD1 ASP A 4 3.709 8.677 -10.310 1.00 1.00 O ATOM 59 OD2 ASP A 4 5.497 7.568 -9.705 1.00 1.00 O ATOM 0 H ASP A 4 2.219 4.364 -8.865 1.00 1.00 H new ATOM 0 HA ASP A 4 2.768 7.148 -8.249 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.164 5.465 -9.793 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.071 6.111 -11.001 1.00 1.00 H new ATOM 64 N VAL A 5 0.106 6.995 -8.540 1.00 1.00 N ATOM 65 CA VAL A 5 -1.141 7.699 -8.669 1.00 1.00 C ATOM 66 C VAL A 5 -0.876 9.056 -8.071 1.00 1.00 C ATOM 67 O VAL A 5 -0.587 9.199 -6.882 1.00 1.00 O ATOM 68 CB VAL A 5 -2.308 7.006 -7.986 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.574 7.885 -8.059 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.564 5.668 -8.704 1.00 1.00 C ATOM 0 H VAL A 5 0.195 6.511 -7.647 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.448 7.749 -9.714 1.00 1.00 H new ATOM 0 HB VAL A 5 -2.070 6.835 -6.936 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.401 7.374 -7.565 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.386 8.836 -7.561 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.831 8.067 -9.103 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.399 5.154 -8.228 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.803 5.857 -9.751 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.672 5.045 -8.642 1.00 1.00 H new ATOM 80 N LYS A 6 -0.897 10.091 -8.922 1.00 1.00 N ATOM 81 CA LYS A 6 -0.602 11.438 -8.509 1.00 1.00 C ATOM 82 C LYS A 6 -1.890 12.069 -8.027 1.00 1.00 C ATOM 83 O LYS A 6 -2.956 11.852 -8.605 1.00 1.00 O ATOM 84 CB LYS A 6 0.052 12.296 -9.620 1.00 1.00 C ATOM 85 CG LYS A 6 1.124 11.572 -10.471 1.00 1.00 C ATOM 86 CD LYS A 6 0.550 10.959 -11.767 1.00 1.00 C ATOM 87 CE LYS A 6 1.581 10.382 -12.753 1.00 1.00 C ATOM 88 NZ LYS A 6 2.118 9.091 -12.296 1.00 1.00 N ATOM 0 H LYS A 6 -1.121 10.001 -9.913 1.00 1.00 H new ATOM 0 HA LYS A 6 0.137 11.397 -7.709 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.732 12.659 -10.285 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.509 13.172 -9.158 1.00 1.00 H new ATOM 0 HG2 LYS A 6 1.914 12.278 -10.728 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.583 10.783 -9.874 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -0.145 10.166 -11.493 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -0.028 11.725 -12.283 1.00 1.00 H new ATOM 0 HE2 LYS A 6 1.116 10.256 -13.731 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.399 11.091 -12.878 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.514 8.573 -13.106 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 2.865 9.256 -11.592 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.355 8.530 -11.866 1.00 1.00 H new ATOM 102 N CYS A 7 -1.841 12.802 -6.908 1.00 1.00 N ATOM 103 CA CYS A 7 -3.048 13.179 -6.209 1.00 1.00 C ATOM 104 C CYS A 7 -3.214 14.610 -5.767 1.00 1.00 C ATOM 105 O CYS A 7 -2.290 15.313 -5.376 1.00 1.00 O ATOM 106 CB CYS A 7 -3.305 12.264 -4.995 1.00 1.00 C ATOM 107 SG CYS A 7 -1.835 11.901 -3.999 1.00 1.00 S ATOM 0 H CYS A 7 -0.978 13.138 -6.480 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.788 13.053 -7.000 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.054 12.732 -4.356 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.729 11.324 -5.348 1.00 1.00 H new ATOM 112 N THR A 8 -4.499 15.022 -5.765 1.00 1.00 N ATOM 113 CA THR A 8 -4.984 16.267 -5.174 1.00 1.00 C ATOM 114 C THR A 8 -5.634 16.011 -3.840 1.00 1.00 C ATOM 115 O THR A 8 -5.949 16.903 -3.058 1.00 1.00 O ATOM 116 CB THR A 8 -6.003 17.028 -6.038 1.00 1.00 C ATOM 117 OG1 THR A 8 -7.200 16.287 -6.300 1.00 1.00 O ATOM 118 CG2 THR A 8 -5.379 17.364 -7.396 1.00 1.00 C ATOM 0 H THR A 8 -5.245 14.472 -6.191 1.00 1.00 H new ATOM 0 HA THR A 8 -4.091 16.885 -5.080 1.00 1.00 H new ATOM 0 HB THR A 8 -6.266 17.919 -5.468 1.00 1.00 H new ATOM 0 HG1 THR A 8 -6.969 15.364 -6.535 1.00 1.00 H new ATOM 0 HG21 THR A 8 -6.104 17.903 -8.006 1.00 1.00 H new ATOM 0 HG22 THR A 8 -4.496 17.986 -7.247 1.00 1.00 H new ATOM 0 HG23 THR A 8 -5.093 16.442 -7.903 1.00 1.00 H new ATOM 126 N SER A 9 -5.929 14.741 -3.567 1.00 1.00 N ATOM 127 CA SER A 9 -6.741 14.324 -2.452 1.00 1.00 C ATOM 128 C SER A 9 -6.613 12.816 -2.369 1.00 1.00 C ATOM 129 O SER A 9 -6.164 12.234 -3.354 1.00 1.00 O ATOM 130 CB SER A 9 -8.243 14.590 -2.727 1.00 1.00 C ATOM 131 OG SER A 9 -8.553 15.957 -3.000 1.00 1.00 O ATOM 0 H SER A 9 -5.596 13.963 -4.136 1.00 1.00 H new ATOM 0 HA SER A 9 -6.420 14.857 -1.557 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.560 13.981 -3.574 1.00 1.00 H new ATOM 0 HB3 SER A 9 -8.823 14.263 -1.864 1.00 1.00 H new ATOM 0 HG SER A 9 -7.741 16.500 -2.916 1.00 1.00 H new ATOM 137 N PRO A 10 -7.020 12.097 -1.329 1.00 1.00 N ATOM 138 CA PRO A 10 -7.001 10.626 -1.329 1.00 1.00 C ATOM 139 C PRO A 10 -7.925 9.993 -2.344 1.00 1.00 C ATOM 140 O PRO A 10 -7.675 8.865 -2.751 1.00 1.00 O ATOM 141 CB PRO A 10 -7.502 10.278 0.086 1.00 1.00 C ATOM 142 CG PRO A 10 -8.259 11.516 0.574 1.00 1.00 C ATOM 143 CD PRO A 10 -7.431 12.643 -0.028 1.00 1.00 C ATOM 0 HA PRO A 10 -6.009 10.255 -1.587 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -8.153 9.404 0.067 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -6.670 10.042 0.749 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -9.290 11.531 0.220 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -8.295 11.571 1.662 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -8.015 13.556 -0.141 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.571 12.889 0.596 1.00 1.00 H new ATOM 151 N LYS A 11 -8.984 10.712 -2.765 1.00 1.00 N ATOM 152 CA LYS A 11 -10.115 10.241 -3.552 1.00 1.00 C ATOM 153 C LYS A 11 -9.680 9.421 -4.756 1.00 1.00 C ATOM 154 O LYS A 11 -10.027 8.261 -4.948 1.00 1.00 O ATOM 155 CB LYS A 11 -11.061 11.440 -3.910 1.00 1.00 C ATOM 156 CG LYS A 11 -10.504 12.435 -4.945 1.00 1.00 C ATOM 157 CD LYS A 11 -11.005 13.888 -4.874 1.00 1.00 C ATOM 158 CE LYS A 11 -10.182 14.741 -5.860 1.00 1.00 C ATOM 159 NZ LYS A 11 -9.968 16.136 -5.413 1.00 1.00 N ATOM 0 H LYS A 11 -9.067 11.704 -2.543 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.697 9.547 -2.945 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -12.002 11.038 -4.287 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.291 11.985 -2.995 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -9.418 12.448 -4.848 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -10.731 12.049 -5.939 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -12.064 13.936 -5.126 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -10.901 14.275 -3.860 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -9.213 14.267 -6.014 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -10.688 14.753 -6.825 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -9.236 16.581 -6.002 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -10.856 16.670 -5.503 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -9.662 16.139 -4.419 1.00 1.00 H new ATOM 173 N GLN A 12 -8.790 10.030 -5.542 1.00 1.00 N ATOM 174 CA GLN A 12 -8.304 9.526 -6.807 1.00 1.00 C ATOM 175 C GLN A 12 -7.391 8.324 -6.696 1.00 1.00 C ATOM 176 O GLN A 12 -7.118 7.651 -7.683 1.00 1.00 O ATOM 177 CB GLN A 12 -7.698 10.677 -7.643 1.00 1.00 C ATOM 178 CG GLN A 12 -6.442 11.343 -7.049 1.00 1.00 C ATOM 179 CD GLN A 12 -6.299 12.739 -7.644 1.00 1.00 C ATOM 180 OE1 GLN A 12 -6.678 13.723 -7.001 1.00 1.00 O ATOM 181 NE2 GLN A 12 -5.738 12.854 -8.862 1.00 1.00 N ATOM 0 H GLN A 12 -8.376 10.928 -5.293 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.169 9.134 -7.342 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -7.450 10.292 -8.632 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -8.462 11.442 -7.782 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -6.523 11.402 -5.964 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -5.557 10.746 -7.270 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -5.436 12.020 -9.365 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -5.615 13.775 -9.282 1.00 1.00 H new ATOM 190 N CYS A 13 -6.914 8.003 -5.480 1.00 1.00 N ATOM 191 CA CYS A 13 -6.148 6.791 -5.273 1.00 1.00 C ATOM 192 C CYS A 13 -6.981 5.670 -4.661 1.00 1.00 C ATOM 193 O CYS A 13 -6.571 4.510 -4.611 1.00 1.00 O ATOM 194 CB CYS A 13 -4.923 7.134 -4.418 1.00 1.00 C ATOM 195 SG CYS A 13 -3.728 5.767 -4.304 1.00 1.00 S ATOM 0 H CYS A 13 -7.051 8.569 -4.642 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.822 6.406 -6.239 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.427 8.008 -4.839 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.252 7.406 -3.415 1.00 1.00 H new ATOM 200 N LEU A 14 -8.214 5.966 -4.213 1.00 1.00 N ATOM 201 CA LEU A 14 -9.034 4.957 -3.562 1.00 1.00 C ATOM 202 C LEU A 14 -9.491 3.819 -4.494 1.00 1.00 C ATOM 203 O LEU A 14 -9.335 2.655 -4.113 1.00 1.00 O ATOM 204 CB LEU A 14 -10.176 5.600 -2.734 1.00 1.00 C ATOM 205 CG LEU A 14 -10.952 4.626 -1.822 1.00 1.00 C ATOM 206 CD1 LEU A 14 -10.054 3.986 -0.753 1.00 1.00 C ATOM 207 CD2 LEU A 14 -12.127 5.350 -1.150 1.00 1.00 C ATOM 0 H LEU A 14 -8.650 6.885 -4.293 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.387 4.448 -2.848 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -9.754 6.393 -2.117 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -10.881 6.070 -3.420 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.328 3.824 -2.457 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -10.647 3.309 -0.137 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -9.253 3.428 -1.237 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -9.624 4.766 -0.124 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -12.666 4.652 -0.510 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -11.749 6.177 -0.548 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -12.801 5.736 -1.914 1.00 1.00 H new ATOM 219 N PRO A 15 -9.978 4.032 -5.724 1.00 1.00 N ATOM 220 CA PRO A 15 -10.201 2.942 -6.673 1.00 1.00 C ATOM 221 C PRO A 15 -8.967 2.110 -7.039 1.00 1.00 C ATOM 222 O PRO A 15 -9.176 0.901 -7.096 1.00 1.00 O ATOM 223 CB PRO A 15 -10.862 3.617 -7.890 1.00 1.00 C ATOM 224 CG PRO A 15 -11.529 4.864 -7.302 1.00 1.00 C ATOM 225 CD PRO A 15 -10.555 5.291 -6.205 1.00 1.00 C ATOM 0 HA PRO A 15 -10.832 2.177 -6.220 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.126 3.878 -8.650 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.591 2.960 -8.364 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -11.659 5.644 -8.052 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -12.517 4.641 -6.900 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.786 5.958 -6.594 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.067 5.826 -5.405 1.00 1.00 H new ATOM 233 N PRO A 16 -7.726 2.560 -7.283 1.00 1.00 N ATOM 234 CA PRO A 16 -6.601 1.652 -7.485 1.00 1.00 C ATOM 235 C PRO A 16 -6.214 0.916 -6.230 1.00 1.00 C ATOM 236 O PRO A 16 -5.815 -0.245 -6.276 1.00 1.00 O ATOM 237 CB PRO A 16 -5.442 2.529 -7.980 1.00 1.00 C ATOM 238 CG PRO A 16 -5.895 3.979 -7.794 1.00 1.00 C ATOM 239 CD PRO A 16 -7.418 3.905 -7.759 1.00 1.00 C ATOM 0 HA PRO A 16 -6.867 0.875 -8.202 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.533 2.329 -7.413 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.217 2.323 -9.026 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.497 4.403 -6.872 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.548 4.611 -8.611 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.834 4.662 -7.094 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.843 4.080 -8.747 1.00 1.00 H new ATOM 247 N CYS A 17 -6.330 1.546 -5.064 1.00 1.00 N ATOM 248 CA CYS A 17 -6.063 0.887 -3.807 1.00 1.00 C ATOM 249 C CYS A 17 -6.958 -0.313 -3.595 1.00 1.00 C ATOM 250 O CYS A 17 -6.518 -1.440 -3.368 1.00 1.00 O ATOM 251 CB CYS A 17 -6.140 1.837 -2.598 1.00 1.00 C ATOM 252 SG CYS A 17 -4.616 2.807 -2.503 1.00 1.00 S ATOM 0 H CYS A 17 -6.611 2.522 -4.973 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.033 0.538 -3.876 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -7.001 2.499 -2.695 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.279 1.266 -1.680 1.00 1.00 H new ATOM 257 N LYS A 18 -8.265 -0.106 -3.749 1.00 1.00 N ATOM 258 CA LYS A 18 -9.225 -1.195 -3.767 1.00 1.00 C ATOM 259 C LYS A 18 -9.200 -2.072 -5.019 1.00 1.00 C ATOM 260 O LYS A 18 -9.917 -3.063 -5.133 1.00 1.00 O ATOM 261 CB LYS A 18 -10.630 -0.706 -3.323 1.00 1.00 C ATOM 262 CG LYS A 18 -11.457 -1.720 -2.496 1.00 1.00 C ATOM 263 CD LYS A 18 -12.386 -2.629 -3.328 1.00 1.00 C ATOM 264 CE LYS A 18 -12.303 -4.139 -3.066 1.00 1.00 C ATOM 265 NZ LYS A 18 -10.933 -4.626 -3.290 1.00 1.00 N ATOM 0 H LYS A 18 -8.681 0.818 -3.864 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.895 -1.908 -3.012 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.510 0.204 -2.735 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -11.200 -0.438 -4.212 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.772 -2.348 -1.927 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -12.061 -1.171 -1.773 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -13.414 -2.311 -3.155 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.173 -2.456 -4.383 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.609 -4.354 -2.042 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.995 -4.667 -3.723 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -10.940 -5.664 -3.360 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.561 -4.222 -4.173 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.328 -4.337 -2.495 1.00 1.00 H new ATOM 279 N ALA A 19 -8.358 -1.766 -6.010 1.00 1.00 N ATOM 280 CA ALA A 19 -8.187 -2.613 -7.173 1.00 1.00 C ATOM 281 C ALA A 19 -7.443 -3.876 -6.822 1.00 1.00 C ATOM 282 O ALA A 19 -7.942 -4.998 -6.822 1.00 1.00 O ATOM 283 CB ALA A 19 -7.401 -1.881 -8.280 1.00 1.00 C ATOM 0 H ALA A 19 -7.781 -0.925 -6.020 1.00 1.00 H new ATOM 0 HA ALA A 19 -9.186 -2.863 -7.532 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.287 -2.539 -9.141 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.943 -0.984 -8.578 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.417 -1.602 -7.904 1.00 1.00 H new ATOM 289 N GLN A 20 -6.163 -3.630 -6.539 1.00 1.00 N ATOM 290 CA GLN A 20 -5.086 -4.552 -6.533 1.00 1.00 C ATOM 291 C GLN A 20 -4.500 -4.725 -5.156 1.00 1.00 C ATOM 292 O GLN A 20 -3.959 -5.774 -4.825 1.00 1.00 O ATOM 293 CB GLN A 20 -3.997 -4.123 -7.557 1.00 1.00 C ATOM 294 CG GLN A 20 -3.306 -2.767 -7.245 1.00 1.00 C ATOM 295 CD GLN A 20 -2.357 -2.248 -8.330 1.00 1.00 C ATOM 296 OE1 GLN A 20 -2.098 -1.048 -8.428 1.00 1.00 O ATOM 297 NE2 GLN A 20 -1.801 -3.153 -9.161 1.00 1.00 N ATOM 0 H GLN A 20 -5.854 -2.691 -6.290 1.00 1.00 H new ATOM 0 HA GLN A 20 -5.480 -5.523 -6.834 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.235 -4.901 -7.603 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -4.452 -4.064 -8.546 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -4.078 -2.017 -7.072 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -2.746 -2.869 -6.315 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -2.029 -4.142 -9.063 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -1.153 -2.848 -9.887 1.00 1.00 H new ATOM 306 N PHE A 21 -4.571 -3.680 -4.311 1.00 1.00 N ATOM 307 CA PHE A 21 -3.857 -3.670 -3.064 1.00 1.00 C ATOM 308 C PHE A 21 -4.624 -4.281 -1.905 1.00 1.00 C ATOM 309 O PHE A 21 -4.021 -4.883 -1.023 1.00 1.00 O ATOM 310 CB PHE A 21 -3.420 -2.217 -2.774 1.00 1.00 C ATOM 311 CG PHE A 21 -2.184 -1.870 -3.558 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.006 -2.626 -3.410 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.207 -0.830 -4.500 1.00 1.00 C ATOM 314 CE1 PHE A 21 0.108 -2.376 -4.222 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.092 -0.576 -5.306 1.00 1.00 C ATOM 316 CZ PHE A 21 0.063 -1.351 -5.173 1.00 1.00 C ATOM 0 H PHE A 21 -5.122 -2.840 -4.488 1.00 1.00 H new ATOM 0 HA PHE A 21 -2.984 -4.315 -3.165 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.226 -1.530 -3.033 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.227 -2.095 -1.708 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -0.960 -3.406 -2.664 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.093 -0.221 -4.604 1.00 1.00 H new ATOM 0 HE1 PHE A 21 1.001 -2.974 -4.114 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.124 0.222 -6.033 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.919 -1.159 -5.803 1.00 1.00 H new ATOM 326 N GLY A 22 -5.964 -4.180 -1.849 1.00 1.00 N ATOM 327 CA GLY A 22 -6.660 -4.913 -0.803 1.00 1.00 C ATOM 328 C GLY A 22 -8.156 -4.844 -0.843 1.00 1.00 C ATOM 329 O GLY A 22 -8.780 -4.221 -1.702 1.00 1.00 O ATOM 0 H GLY A 22 -6.549 -3.631 -2.479 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -6.362 -5.960 -0.859 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -6.324 -4.537 0.163 1.00 1.00 H new ATOM 333 N ILE A 23 -8.805 -5.549 0.096 1.00 1.00 N ATOM 334 CA ILE A 23 -10.235 -5.663 0.239 1.00 1.00 C ATOM 335 C ILE A 23 -10.907 -4.393 0.723 1.00 1.00 C ATOM 336 O ILE A 23 -11.901 -3.956 0.149 1.00 1.00 O ATOM 337 CB ILE A 23 -10.574 -6.901 1.070 1.00 1.00 C ATOM 338 CG1 ILE A 23 -12.096 -7.123 1.092 1.00 1.00 C ATOM 339 CG2 ILE A 23 -9.966 -6.849 2.491 1.00 1.00 C ATOM 340 CD1 ILE A 23 -12.514 -8.501 1.615 1.00 1.00 C ATOM 0 H ILE A 23 -8.303 -6.079 0.808 1.00 1.00 H new ATOM 0 HA ILE A 23 -10.661 -5.802 -0.755 1.00 1.00 H new ATOM 0 HB ILE A 23 -10.112 -7.763 0.589 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -12.557 -6.354 1.713 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -12.487 -6.994 0.083 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -10.238 -7.753 3.037 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -8.880 -6.781 2.420 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -10.350 -5.976 3.019 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -13.601 -8.581 1.600 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -12.084 -9.277 0.981 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -12.155 -8.627 2.636 1.00 1.00 H new ATOM 352 N ARG A 24 -10.363 -3.757 1.762 1.00 1.00 N ATOM 353 CA ARG A 24 -10.902 -2.574 2.391 1.00 1.00 C ATOM 354 C ARG A 24 -9.813 -1.503 2.308 1.00 1.00 C ATOM 355 O ARG A 24 -9.796 -0.505 3.023 1.00 1.00 O ATOM 356 CB ARG A 24 -11.266 -3.038 3.826 1.00 1.00 C ATOM 357 CG ARG A 24 -11.701 -1.985 4.869 1.00 1.00 C ATOM 358 CD ARG A 24 -11.699 -2.506 6.312 1.00 1.00 C ATOM 359 NE ARG A 24 -10.298 -2.974 6.548 1.00 1.00 N ATOM 360 CZ ARG A 24 -10.013 -4.110 7.186 1.00 1.00 C ATOM 361 NH1 ARG A 24 -10.573 -4.422 8.342 1.00 1.00 N ATOM 362 NH2 ARG A 24 -9.085 -4.897 6.672 1.00 1.00 N ATOM 0 H ARG A 24 -9.498 -4.075 2.199 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.791 -2.137 1.936 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -12.071 -3.768 3.741 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -10.401 -3.563 4.231 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -11.035 -1.124 4.802 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -12.702 -1.633 4.621 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -11.978 -1.722 7.016 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -12.414 -3.318 6.440 1.00 1.00 H new ATOM 0 HE ARG A 24 -9.527 -2.400 6.206 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -11.245 -3.786 8.771 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -10.333 -5.299 8.805 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -8.609 -4.629 5.811 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -8.844 -5.773 7.136 1.00 1.00 H new ATOM 376 N ALA A 25 -8.867 -1.698 1.365 1.00 1.00 N ATOM 377 CA ALA A 25 -7.676 -0.895 1.223 1.00 1.00 C ATOM 378 C ALA A 25 -7.897 0.592 1.020 1.00 1.00 C ATOM 379 O ALA A 25 -8.831 1.044 0.360 1.00 1.00 O ATOM 380 CB ALA A 25 -6.788 -1.434 0.090 1.00 1.00 C ATOM 0 H ALA A 25 -8.931 -2.444 0.672 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.183 -0.987 2.191 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.896 -0.814 0.000 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.496 -2.460 0.314 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.342 -1.411 -0.849 1.00 1.00 H new ATOM 386 N GLY A 26 -6.996 1.391 1.617 1.00 1.00 N ATOM 387 CA GLY A 26 -7.197 2.808 1.796 1.00 1.00 C ATOM 388 C GLY A 26 -6.109 3.529 1.103 1.00 1.00 C ATOM 389 O GLY A 26 -5.148 2.940 0.625 1.00 1.00 O ATOM 0 H GLY A 26 -6.107 1.053 1.986 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.165 3.107 1.394 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -7.201 3.059 2.857 1.00 1.00 H new ATOM 393 N ALA A 27 -6.204 4.850 1.031 1.00 1.00 N ATOM 394 CA ALA A 27 -5.331 5.603 0.201 1.00 1.00 C ATOM 395 C ALA A 27 -5.203 6.957 0.814 1.00 1.00 C ATOM 396 O ALA A 27 -6.182 7.548 1.266 1.00 1.00 O ATOM 397 CB ALA A 27 -5.975 5.758 -1.183 1.00 1.00 C ATOM 0 H ALA A 27 -6.886 5.406 1.547 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.362 5.114 0.106 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -5.314 6.335 -1.830 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -6.141 4.773 -1.620 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -6.929 6.276 -1.085 1.00 1.00 H new ATOM 403 N LYS A 28 -3.995 7.521 0.834 1.00 1.00 N ATOM 404 CA LYS A 28 -3.915 8.933 1.091 1.00 1.00 C ATOM 405 C LYS A 28 -2.816 9.534 0.280 1.00 1.00 C ATOM 406 O LYS A 28 -2.010 8.861 -0.347 1.00 1.00 O ATOM 407 CB LYS A 28 -3.892 9.323 2.603 1.00 1.00 C ATOM 408 CG LYS A 28 -2.795 8.668 3.456 1.00 1.00 C ATOM 409 CD LYS A 28 -1.372 9.222 3.290 1.00 1.00 C ATOM 410 CE LYS A 28 -0.931 10.293 4.296 1.00 1.00 C ATOM 411 NZ LYS A 28 -1.670 11.554 4.093 1.00 1.00 N ATOM 0 H LYS A 28 -3.108 7.040 0.682 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.853 9.378 0.759 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -3.782 10.405 2.676 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -4.860 9.071 3.037 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -3.077 8.762 4.505 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -2.775 7.603 3.226 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -0.672 8.388 3.351 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -1.284 9.639 2.287 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -1.096 9.932 5.311 1.00 1.00 H new ATOM 0 HE3 LYS A 28 0.139 10.475 4.192 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -1.304 12.279 4.742 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -1.547 11.874 3.111 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -2.681 11.399 4.283 1.00 1.00 H new ATOM 425 N CYS A 29 -2.787 10.863 0.269 1.00 1.00 N ATOM 426 CA CYS A 29 -1.860 11.647 -0.510 1.00 1.00 C ATOM 427 C CYS A 29 -0.807 12.256 0.397 1.00 1.00 C ATOM 428 O CYS A 29 -1.077 12.566 1.563 1.00 1.00 O ATOM 429 CB CYS A 29 -2.622 12.770 -1.264 1.00 1.00 C ATOM 430 SG CYS A 29 -1.700 13.431 -2.680 1.00 1.00 S ATOM 0 H CYS A 29 -3.430 11.432 0.820 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.370 10.999 -1.237 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.579 12.381 -1.611 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -2.841 13.581 -0.570 1.00 1.00 H new ATOM 435 N MET A 30 0.420 12.422 -0.118 1.00 1.00 N ATOM 436 CA MET A 30 1.418 13.330 0.393 1.00 1.00 C ATOM 437 C MET A 30 2.393 13.547 -0.736 1.00 1.00 C ATOM 438 O MET A 30 2.588 12.658 -1.553 1.00 1.00 O ATOM 439 CB MET A 30 2.177 12.703 1.572 1.00 1.00 C ATOM 440 CG MET A 30 3.139 13.618 2.345 1.00 1.00 C ATOM 441 SD MET A 30 3.932 12.736 3.718 1.00 1.00 S ATOM 442 CE MET A 30 4.937 14.149 4.254 1.00 1.00 C ATOM 0 H MET A 30 0.742 11.900 -0.933 1.00 1.00 H new ATOM 0 HA MET A 30 0.954 14.253 0.740 1.00 1.00 H new ATOM 0 HB2 MET A 30 1.444 12.309 2.276 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.746 11.853 1.196 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.902 14.001 1.668 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.593 14.479 2.731 1.00 1.00 H new ATOM 0 HE1 MET A 30 5.540 13.861 5.115 1.00 1.00 H new ATOM 0 HE2 MET A 30 5.592 14.459 3.440 1.00 1.00 H new ATOM 0 HE3 MET A 30 4.283 14.977 4.529 1.00 1.00 H new ATOM 452 N ASN A 31 3.012 14.732 -0.842 1.00 1.00 N ATOM 453 CA ASN A 31 4.014 15.081 -1.833 1.00 1.00 C ATOM 454 C ASN A 31 3.520 14.941 -3.272 1.00 1.00 C ATOM 455 O ASN A 31 4.266 14.688 -4.214 1.00 1.00 O ATOM 456 CB ASN A 31 5.405 14.462 -1.501 1.00 1.00 C ATOM 457 CG ASN A 31 5.554 12.958 -1.740 1.00 1.00 C ATOM 458 OD1 ASN A 31 5.553 12.135 -0.818 1.00 1.00 O ATOM 459 ND2 ASN A 31 5.712 12.565 -3.020 1.00 1.00 N ATOM 0 H ASN A 31 2.811 15.502 -0.204 1.00 1.00 H new ATOM 0 HA ASN A 31 4.192 16.154 -1.765 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.159 14.979 -2.094 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.629 14.665 -0.454 1.00 1.00 H new ATOM 0 HD21 ASN A 31 5.833 11.576 -3.239 1.00 1.00 H new ATOM 0 HD22 ASN A 31 5.711 13.257 -3.770 1.00 1.00 H new ATOM 466 N GLY A 32 2.192 15.090 -3.414 1.00 1.00 N ATOM 467 CA GLY A 32 1.456 14.934 -4.666 1.00 1.00 C ATOM 468 C GLY A 32 1.306 13.517 -5.173 1.00 1.00 C ATOM 469 O GLY A 32 0.942 13.308 -6.326 1.00 1.00 O ATOM 0 H GLY A 32 1.587 15.331 -2.629 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.461 15.360 -4.535 1.00 1.00 H new ATOM 0 HA3 GLY A 32 1.956 15.523 -5.435 1.00 1.00 H new ATOM 473 N LYS A 33 1.566 12.477 -4.356 1.00 1.00 N ATOM 474 CA LYS A 33 1.537 11.112 -4.811 1.00 1.00 C ATOM 475 C LYS A 33 1.007 10.224 -3.692 1.00 1.00 C ATOM 476 O LYS A 33 1.040 10.563 -2.507 1.00 1.00 O ATOM 477 CB LYS A 33 2.965 10.703 -5.264 1.00 1.00 C ATOM 478 CG LYS A 33 3.053 9.407 -6.083 1.00 1.00 C ATOM 479 CD LYS A 33 4.456 9.139 -6.666 1.00 1.00 C ATOM 480 CE LYS A 33 4.923 10.194 -7.683 1.00 1.00 C ATOM 481 NZ LYS A 33 6.109 9.719 -8.422 1.00 1.00 N ATOM 0 H LYS A 33 1.799 12.581 -3.368 1.00 1.00 H new ATOM 0 HA LYS A 33 0.870 10.997 -5.666 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.386 11.516 -5.856 1.00 1.00 H new ATOM 0 HB3 LYS A 33 3.591 10.596 -4.378 1.00 1.00 H new ATOM 0 HG2 LYS A 33 2.765 8.567 -5.451 1.00 1.00 H new ATOM 0 HG3 LYS A 33 2.332 9.453 -6.899 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.175 9.094 -5.848 1.00 1.00 H new ATOM 0 HD3 LYS A 33 4.458 8.161 -7.146 1.00 1.00 H new ATOM 0 HE2 LYS A 33 4.117 10.414 -8.383 1.00 1.00 H new ATOM 0 HE3 LYS A 33 5.159 11.124 -7.167 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.207 10.259 -9.305 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.959 9.853 -7.838 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 5.998 8.709 -8.645 1.00 1.00 H new ATOM 495 N CYS A 34 0.415 9.081 -4.054 1.00 1.00 N ATOM 496 CA CYS A 34 -0.279 8.213 -3.121 1.00 1.00 C ATOM 497 C CYS A 34 0.588 7.454 -2.122 1.00 1.00 C ATOM 498 O CYS A 34 1.779 7.212 -2.303 1.00 1.00 O ATOM 499 CB CYS A 34 -1.189 7.226 -3.878 1.00 1.00 C ATOM 500 SG CYS A 34 -2.464 6.399 -2.880 1.00 1.00 S ATOM 0 H CYS A 34 0.409 8.737 -5.014 1.00 1.00 H new ATOM 0 HA CYS A 34 -0.861 8.902 -2.509 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.681 7.764 -4.688 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.562 6.462 -4.337 1.00 1.00 H new ATOM 505 N LYS A 35 -0.042 7.049 -1.011 1.00 1.00 N ATOM 506 CA LYS A 35 0.491 6.221 0.026 1.00 1.00 C ATOM 507 C LYS A 35 -0.716 5.384 0.382 1.00 1.00 C ATOM 508 O LYS A 35 -1.629 5.790 1.095 1.00 1.00 O ATOM 509 CB LYS A 35 1.087 6.966 1.255 1.00 1.00 C ATOM 510 CG LYS A 35 2.462 7.621 0.992 1.00 1.00 C ATOM 511 CD LYS A 35 2.358 9.048 0.426 1.00 1.00 C ATOM 512 CE LYS A 35 3.501 9.473 -0.512 1.00 1.00 C ATOM 513 NZ LYS A 35 4.740 9.788 0.230 1.00 1.00 N ATOM 0 H LYS A 35 -1.006 7.323 -0.821 1.00 1.00 H new ATOM 0 HA LYS A 35 1.365 5.662 -0.307 1.00 1.00 H new ATOM 0 HB2 LYS A 35 0.385 7.736 1.574 1.00 1.00 H new ATOM 0 HB3 LYS A 35 1.185 6.261 2.081 1.00 1.00 H new ATOM 0 HG2 LYS A 35 3.028 7.647 1.923 1.00 1.00 H new ATOM 0 HG3 LYS A 35 3.025 7.001 0.294 1.00 1.00 H new ATOM 0 HD2 LYS A 35 1.416 9.138 -0.114 1.00 1.00 H new ATOM 0 HD3 LYS A 35 2.316 9.749 1.260 1.00 1.00 H new ATOM 0 HE2 LYS A 35 3.700 8.674 -1.226 1.00 1.00 H new ATOM 0 HE3 LYS A 35 3.192 10.345 -1.088 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 5.289 10.497 -0.297 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 4.496 10.166 1.168 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 5.307 8.923 0.341 1.00 1.00 H new ATOM 527 N CYS A 36 -0.760 4.223 -0.265 1.00 1.00 N ATOM 528 CA CYS A 36 -1.818 3.239 -0.233 1.00 1.00 C ATOM 529 C CYS A 36 -1.671 2.268 0.935 1.00 1.00 C ATOM 530 O CYS A 36 -0.572 1.797 1.246 1.00 1.00 O ATOM 531 CB CYS A 36 -1.816 2.493 -1.577 1.00 1.00 C ATOM 532 SG CYS A 36 -3.260 1.444 -1.882 1.00 1.00 S ATOM 0 H CYS A 36 0.007 3.931 -0.870 1.00 1.00 H new ATOM 0 HA CYS A 36 -2.771 3.745 -0.082 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.744 3.226 -2.380 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -0.920 1.874 -1.629 1.00 1.00 H new ATOM 537 N TYR A 37 -2.780 1.938 1.616 1.00 1.00 N ATOM 538 CA TYR A 37 -2.826 1.091 2.774 1.00 1.00 C ATOM 539 C TYR A 37 -3.457 -0.233 2.371 1.00 1.00 C ATOM 540 O TYR A 37 -4.683 -0.287 2.291 1.00 1.00 O ATOM 541 CB TYR A 37 -3.743 1.740 3.836 1.00 1.00 C ATOM 542 CG TYR A 37 -3.180 3.055 4.335 1.00 1.00 C ATOM 543 CD1 TYR A 37 -1.954 3.087 5.021 1.00 1.00 C ATOM 544 CD2 TYR A 37 -3.914 4.244 4.202 1.00 1.00 C ATOM 545 CE1 TYR A 37 -1.466 4.288 5.558 1.00 1.00 C ATOM 546 CE2 TYR A 37 -3.432 5.443 4.744 1.00 1.00 C ATOM 547 CZ TYR A 37 -2.205 5.467 5.416 1.00 1.00 C ATOM 548 OH TYR A 37 -1.727 6.664 5.989 1.00 1.00 O ATOM 0 H TYR A 37 -3.702 2.281 1.345 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.821 0.947 3.170 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.732 1.906 3.410 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.868 1.056 4.675 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -1.382 2.178 5.136 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -4.858 4.235 3.678 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -0.521 4.302 6.080 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -4.009 6.350 4.643 1.00 1.00 H new ATOM 0 HH TYR A 37 -0.747 6.648 6.011 1.00 1.00 H new ATOM 558 N PRO A 38 -2.732 -1.305 2.081 1.00 1.00 N ATOM 559 CA PRO A 38 -3.337 -2.549 1.618 1.00 1.00 C ATOM 560 C PRO A 38 -3.942 -3.359 2.755 1.00 1.00 C ATOM 561 O PRO A 38 -3.352 -4.346 3.189 1.00 1.00 O ATOM 562 CB PRO A 38 -2.144 -3.277 0.967 1.00 1.00 C ATOM 563 CG PRO A 38 -0.930 -2.805 1.768 1.00 1.00 C ATOM 564 CD PRO A 38 -1.272 -1.342 2.026 1.00 1.00 C ATOM 0 HA PRO A 38 -4.174 -2.388 0.938 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.260 -4.359 1.022 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -2.049 -3.020 -0.088 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -0.809 -3.366 2.695 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -0.002 -2.915 1.206 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -0.832 -0.991 2.959 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.889 -0.700 1.232 1.00 1.00 H new ATOM 572 N HIS A 39 -5.118 -2.963 3.262 1.00 1.00 N ATOM 573 CA HIS A 39 -5.841 -3.787 4.208 1.00 1.00 C ATOM 574 C HIS A 39 -7.373 -3.760 3.967 1.00 1.00 C ATOM 575 O HIS A 39 -7.848 -4.295 2.927 1.00 1.00 O ATOM 576 CB HIS A 39 -5.466 -3.379 5.660 1.00 1.00 C ATOM 577 CG HIS A 39 -5.906 -4.349 6.723 1.00 1.00 C ATOM 578 ND1 HIS A 39 -5.681 -5.707 6.659 1.00 1.00 N ATOM 579 CD2 HIS A 39 -6.603 -4.143 7.871 1.00 1.00 C ATOM 580 CE1 HIS A 39 -6.264 -6.264 7.747 1.00 1.00 C ATOM 581 NE2 HIS A 39 -6.863 -5.357 8.498 1.00 1.00 N ATOM 582 OXT HIS A 39 -8.113 -3.250 4.850 1.00 1.00 O ATOM 0 H HIS A 39 -5.576 -2.082 3.028 1.00 1.00 H new ATOM 0 HA HIS A 39 -5.539 -4.823 4.055 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -4.384 -3.261 5.721 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -5.905 -2.404 5.873 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -6.911 -3.177 8.243 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -6.242 -7.320 7.973 1.00 1.00 H new ATOM 0 HE2 HIS A 39 -7.399 -5.513 9.352 1.00 1.00 H new TER 590 HIS A 39