USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 33 HIS : no HE2:sc= -0.0881 X(o=0.21,f=-0.11) USER MOD Set 1.2: A 44 THR OG1 : rot 25:sc= 0.298 USER MOD Single : A 2 THR OG1 : rot 30:sc= 0.228 USER MOD Single : A 4 LYS NZ :NH3+ -111:sc= 0.81 (180deg=-1.48!) USER MOD Single : A 9 THR OG1 : rot 37:sc= 0.421 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0699 USER MOD Single : A 16 ASN : amide:sc= 0.283 K(o=0.28,f=-7.4!) USER MOD Single : A 17 LYS NZ :NH3+ -169:sc= 0.786 (180deg=0.0433) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -98:sc= -1.4! USER MOD Single : A 35 SER OG : rot 180:sc= -0.0455 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 162:sc= 0.0176 (180deg=-1.39) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 -8.928 8.302 -9.110 1.00 0.00 N ATOM 14 CA THR A 2 -8.266 7.682 -7.972 1.00 0.00 C ATOM 15 C THR A 2 -8.038 6.203 -8.258 1.00 0.00 C ATOM 16 O THR A 2 -8.984 5.478 -8.566 1.00 0.00 O ATOM 17 CB THR A 2 -9.103 7.835 -6.685 1.00 0.00 C ATOM 18 OG1 THR A 2 -9.541 9.194 -6.548 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.296 7.435 -5.457 1.00 0.00 C ATOM 0 HA THR A 2 -7.311 8.184 -7.819 1.00 0.00 H new ATOM 0 HB THR A 2 -9.967 7.175 -6.761 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.648 9.594 -7.436 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.910 7.552 -4.564 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.985 6.394 -5.549 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.415 8.071 -5.378 1.00 0.00 H new ATOM 27 N CYS A 3 -6.793 5.762 -8.175 1.00 0.00 N ATOM 28 CA CYS A 3 -6.468 4.369 -8.444 1.00 0.00 C ATOM 29 C CYS A 3 -5.793 3.720 -7.243 1.00 0.00 C ATOM 30 O CYS A 3 -4.941 4.328 -6.593 1.00 0.00 O ATOM 31 CB CYS A 3 -5.582 4.263 -9.689 1.00 0.00 C ATOM 32 SG CYS A 3 -6.477 4.534 -11.251 1.00 0.00 S ATOM 0 H CYS A 3 -5.994 6.344 -7.925 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.398 3.831 -8.631 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.775 4.991 -9.612 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.120 3.276 -9.712 1.00 0.00 H new ATOM 37 N LYS A 4 -6.189 2.486 -6.954 1.00 0.00 N ATOM 38 CA LYS A 4 -5.640 1.739 -5.831 1.00 0.00 C ATOM 39 C LYS A 4 -5.223 0.344 -6.267 1.00 0.00 C ATOM 40 O LYS A 4 -5.930 -0.321 -7.023 1.00 0.00 O ATOM 41 CB LYS A 4 -6.670 1.617 -4.708 1.00 0.00 C ATOM 42 CG LYS A 4 -6.141 0.873 -3.491 1.00 0.00 C ATOM 43 CD LYS A 4 -7.257 0.209 -2.704 1.00 0.00 C ATOM 44 CE LYS A 4 -7.929 -0.905 -3.503 1.00 0.00 C ATOM 45 NZ LYS A 4 -6.974 -1.983 -3.889 1.00 0.00 N ATOM 0 H LYS A 4 -6.895 1.979 -7.488 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.768 2.283 -5.468 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.989 2.614 -4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.552 1.101 -5.087 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.423 0.118 -3.811 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.605 1.568 -2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.855 -0.200 -1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.000 0.956 -2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.738 -1.335 -2.913 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.379 -0.483 -4.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.824 -1.962 -4.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.066 -1.833 -3.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.364 -2.907 -3.615 1.00 0.00 H new ATOM 59 N ALA A 5 -4.090 -0.093 -5.755 1.00 0.00 N ATOM 60 CA ALA A 5 -3.554 -1.410 -6.043 1.00 0.00 C ATOM 61 C ALA A 5 -2.591 -1.786 -4.939 1.00 0.00 C ATOM 62 O ALA A 5 -1.728 -0.990 -4.576 1.00 0.00 O ATOM 63 CB ALA A 5 -2.856 -1.428 -7.396 1.00 0.00 C ATOM 0 H ALA A 5 -3.510 0.459 -5.123 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.367 -2.135 -6.088 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.463 -2.426 -7.589 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.569 -1.161 -8.177 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.036 -0.709 -7.392 1.00 0.00 H new ATOM 69 N GLU A 6 -2.755 -2.969 -4.378 1.00 0.00 N ATOM 70 CA GLU A 6 -1.902 -3.401 -3.291 1.00 0.00 C ATOM 71 C GLU A 6 -0.501 -3.651 -3.806 1.00 0.00 C ATOM 72 O GLU A 6 -0.324 -4.156 -4.916 1.00 0.00 O ATOM 73 CB GLU A 6 -2.442 -4.662 -2.590 1.00 0.00 C ATOM 74 CG GLU A 6 -3.731 -4.460 -1.784 1.00 0.00 C ATOM 75 CD GLU A 6 -4.841 -3.731 -2.529 1.00 0.00 C ATOM 76 OE1 GLU A 6 -4.765 -2.490 -2.667 1.00 0.00 O ATOM 77 OE2 GLU A 6 -5.800 -4.388 -2.978 1.00 0.00 O ATOM 0 H GLU A 6 -3.468 -3.644 -4.656 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.886 -2.602 -2.550 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.620 -5.429 -3.344 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.671 -5.045 -1.922 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.103 -5.435 -1.469 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.493 -3.902 -0.878 1.00 0.00 H new ATOM 84 N CYS A 7 0.476 -3.281 -2.993 1.00 0.00 N ATOM 85 CA CYS A 7 1.886 -3.450 -3.332 1.00 0.00 C ATOM 86 C CYS A 7 2.132 -4.857 -3.885 1.00 0.00 C ATOM 87 O CYS A 7 1.810 -5.852 -3.235 1.00 0.00 O ATOM 88 CB CYS A 7 2.744 -3.186 -2.086 1.00 0.00 C ATOM 89 SG CYS A 7 4.390 -3.978 -2.088 1.00 0.00 S ATOM 0 H CYS A 7 0.317 -2.855 -2.080 1.00 0.00 H new ATOM 0 HA CYS A 7 2.165 -2.735 -4.106 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.877 -2.110 -1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.196 -3.528 -1.208 1.00 0.00 H new ATOM 94 N PRO A 8 2.671 -4.949 -5.116 1.00 0.00 N ATOM 95 CA PRO A 8 2.928 -6.233 -5.783 1.00 0.00 C ATOM 96 C PRO A 8 3.779 -7.168 -4.934 1.00 0.00 C ATOM 97 O PRO A 8 3.476 -8.351 -4.792 1.00 0.00 O ATOM 98 CB PRO A 8 3.680 -5.829 -7.055 1.00 0.00 C ATOM 99 CG PRO A 8 3.252 -4.427 -7.317 1.00 0.00 C ATOM 100 CD PRO A 8 3.034 -3.803 -5.967 1.00 0.00 C ATOM 0 HA PRO A 8 2.007 -6.784 -5.974 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.759 -5.894 -6.915 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.427 -6.483 -7.889 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.012 -3.885 -7.879 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.338 -4.402 -7.911 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.933 -3.303 -5.606 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.242 -3.055 -5.993 1.00 0.00 H new ATOM 108 N THR A 9 4.832 -6.622 -4.355 1.00 0.00 N ATOM 109 CA THR A 9 5.719 -7.387 -3.503 1.00 0.00 C ATOM 110 C THR A 9 5.238 -7.340 -2.055 1.00 0.00 C ATOM 111 O THR A 9 6.025 -7.131 -1.133 1.00 0.00 O ATOM 112 CB THR A 9 7.157 -6.844 -3.599 1.00 0.00 C ATOM 113 OG1 THR A 9 7.128 -5.410 -3.700 1.00 0.00 O ATOM 114 CG2 THR A 9 7.876 -7.427 -4.805 1.00 0.00 C ATOM 0 H THR A 9 5.094 -5.642 -4.462 1.00 0.00 H new ATOM 0 HA THR A 9 5.712 -8.423 -3.842 1.00 0.00 H new ATOM 0 HB THR A 9 7.697 -7.138 -2.699 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.409 -5.057 -3.136 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.890 -7.029 -4.852 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.916 -8.513 -4.715 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.338 -7.158 -5.714 1.00 0.00 H new ATOM 122 N TRP A 10 3.936 -7.516 -1.863 1.00 0.00 N ATOM 123 CA TRP A 10 3.361 -7.469 -0.533 1.00 0.00 C ATOM 124 C TRP A 10 2.347 -8.583 -0.332 1.00 0.00 C ATOM 125 O TRP A 10 1.293 -8.606 -0.970 1.00 0.00 O ATOM 126 CB TRP A 10 2.673 -6.125 -0.309 1.00 0.00 C ATOM 127 CG TRP A 10 2.499 -5.781 1.129 1.00 0.00 C ATOM 128 CD1 TRP A 10 1.419 -6.057 1.911 1.00 0.00 C ATOM 129 CD2 TRP A 10 3.425 -5.062 1.946 1.00 0.00 C ATOM 130 NE1 TRP A 10 1.633 -5.585 3.188 1.00 0.00 N ATOM 131 CE2 TRP A 10 2.861 -4.964 3.231 1.00 0.00 C ATOM 132 CE3 TRP A 10 4.685 -4.502 1.714 1.00 0.00 C ATOM 133 CZ2 TRP A 10 3.522 -4.323 4.282 1.00 0.00 C ATOM 134 CZ3 TRP A 10 5.332 -3.867 2.754 1.00 0.00 C ATOM 135 CH2 TRP A 10 4.750 -3.784 4.023 1.00 0.00 C ATOM 0 H TRP A 10 3.265 -7.692 -2.611 1.00 0.00 H new ATOM 0 HA TRP A 10 4.171 -7.598 0.184 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.256 -5.342 -0.794 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.696 -6.141 -0.792 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.528 -6.569 1.580 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.988 -5.680 3.972 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.144 -4.565 0.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.078 -4.256 5.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.304 -3.427 2.585 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.284 -3.282 4.816 1.00 0.00 H new ATOM 146 N ASP A 11 2.659 -9.482 0.581 1.00 0.00 N ATOM 147 CA ASP A 11 1.774 -10.590 0.901 1.00 0.00 C ATOM 148 C ASP A 11 1.981 -10.978 2.356 1.00 0.00 C ATOM 149 O ASP A 11 2.227 -12.134 2.691 1.00 0.00 O ATOM 150 CB ASP A 11 2.031 -11.784 -0.022 1.00 0.00 C ATOM 151 CG ASP A 11 0.843 -12.724 -0.078 1.00 0.00 C ATOM 152 OD1 ASP A 11 -0.261 -12.258 -0.439 1.00 0.00 O ATOM 153 OD2 ASP A 11 1.006 -13.917 0.232 1.00 0.00 O ATOM 0 H ASP A 11 3.525 -9.468 1.119 1.00 0.00 H new ATOM 0 HA ASP A 11 0.740 -10.281 0.749 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.256 -11.424 -1.026 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.909 -12.329 0.326 1.00 0.00 H new ATOM 158 N SER A 12 1.906 -9.978 3.221 1.00 0.00 N ATOM 159 CA SER A 12 2.100 -10.174 4.647 1.00 0.00 C ATOM 160 C SER A 12 1.361 -9.094 5.429 1.00 0.00 C ATOM 161 O SER A 12 0.819 -8.151 4.844 1.00 0.00 O ATOM 162 CB SER A 12 3.594 -10.148 4.989 1.00 0.00 C ATOM 163 OG SER A 12 4.298 -11.154 4.281 1.00 0.00 O ATOM 0 H SER A 12 1.710 -9.013 2.955 1.00 0.00 H new ATOM 0 HA SER A 12 1.697 -11.148 4.925 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.009 -9.170 4.745 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.727 -10.293 6.061 1.00 0.00 H new ATOM 0 HG SER A 12 5.249 -11.115 4.516 1.00 0.00 H new ATOM 169 N VAL A 13 1.337 -9.241 6.745 1.00 0.00 N ATOM 170 CA VAL A 13 0.658 -8.292 7.613 1.00 0.00 C ATOM 171 C VAL A 13 1.501 -7.035 7.821 1.00 0.00 C ATOM 172 O VAL A 13 2.638 -7.104 8.285 1.00 0.00 O ATOM 173 CB VAL A 13 0.345 -8.931 8.985 1.00 0.00 C ATOM 174 CG1 VAL A 13 -0.343 -7.939 9.912 1.00 0.00 C ATOM 175 CG2 VAL A 13 -0.508 -10.179 8.810 1.00 0.00 C ATOM 0 H VAL A 13 1.784 -10.014 7.238 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.276 -8.014 7.124 1.00 0.00 H new ATOM 0 HB VAL A 13 1.291 -9.217 9.445 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.550 -8.418 10.869 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.307 -7.078 10.070 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.279 -7.609 9.462 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.719 -10.616 9.786 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.445 -9.913 8.321 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.028 -10.903 8.197 1.00 0.00 H new ATOM 185 N CYS A 14 0.925 -5.891 7.480 1.00 0.00 N ATOM 186 CA CYS A 14 1.600 -4.611 7.634 1.00 0.00 C ATOM 187 C CYS A 14 1.651 -4.192 9.100 1.00 0.00 C ATOM 188 O CYS A 14 0.627 -4.158 9.787 1.00 0.00 O ATOM 189 CB CYS A 14 0.888 -3.533 6.815 1.00 0.00 C ATOM 190 SG CYS A 14 1.171 -1.838 7.421 1.00 0.00 S ATOM 0 H CYS A 14 -0.016 -5.824 7.092 1.00 0.00 H new ATOM 0 HA CYS A 14 2.621 -4.725 7.270 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.221 -3.598 5.779 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.183 -3.736 6.819 1.00 0.00 H new ATOM 195 N ILE A 15 2.843 -3.863 9.568 1.00 0.00 N ATOM 196 CA ILE A 15 3.032 -3.439 10.946 1.00 0.00 C ATOM 197 C ILE A 15 3.086 -1.915 11.033 1.00 0.00 C ATOM 198 O ILE A 15 2.600 -1.317 11.991 1.00 0.00 O ATOM 199 CB ILE A 15 4.328 -4.039 11.538 1.00 0.00 C ATOM 200 CG1 ILE A 15 4.314 -5.565 11.396 1.00 0.00 C ATOM 201 CG2 ILE A 15 4.487 -3.639 13.001 1.00 0.00 C ATOM 202 CD1 ILE A 15 5.598 -6.232 11.842 1.00 0.00 C ATOM 0 H ILE A 15 3.698 -3.881 9.012 1.00 0.00 H new ATOM 0 HA ILE A 15 2.183 -3.802 11.526 1.00 0.00 H new ATOM 0 HB ILE A 15 5.179 -3.644 10.984 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.485 -5.967 11.979 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.125 -5.822 10.354 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.405 -4.071 13.399 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.534 -2.553 13.078 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.635 -4.007 13.573 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.512 -7.311 11.712 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.429 -5.859 11.243 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.779 -6.007 12.893 1.00 0.00 H new ATOM 214 N ASN A 16 3.672 -1.291 10.020 1.00 0.00 N ATOM 215 CA ASN A 16 3.788 0.160 9.983 1.00 0.00 C ATOM 216 C ASN A 16 3.524 0.673 8.569 1.00 0.00 C ATOM 217 O ASN A 16 3.733 -0.048 7.595 1.00 0.00 O ATOM 218 CB ASN A 16 5.179 0.585 10.475 1.00 0.00 C ATOM 219 CG ASN A 16 5.297 2.080 10.717 1.00 0.00 C ATOM 220 OD1 ASN A 16 5.373 2.875 9.782 1.00 0.00 O ATOM 221 ND2 ASN A 16 5.308 2.473 11.982 1.00 0.00 N ATOM 0 H ASN A 16 4.074 -1.767 9.213 1.00 0.00 H new ATOM 0 HA ASN A 16 3.042 0.598 10.646 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.408 0.055 11.399 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.925 0.282 9.740 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.381 3.465 12.207 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.243 1.783 12.731 1.00 0.00 H new ATOM 228 N LYS A 17 3.042 1.907 8.472 1.00 0.00 N ATOM 229 CA LYS A 17 2.719 2.526 7.189 1.00 0.00 C ATOM 230 C LYS A 17 3.963 2.718 6.313 1.00 0.00 C ATOM 231 O LYS A 17 3.881 2.593 5.092 1.00 0.00 O ATOM 232 CB LYS A 17 2.034 3.879 7.424 1.00 0.00 C ATOM 233 CG LYS A 17 1.327 4.445 6.196 1.00 0.00 C ATOM 234 CD LYS A 17 0.720 5.813 6.487 1.00 0.00 C ATOM 235 CE LYS A 17 -0.176 6.298 5.352 1.00 0.00 C ATOM 236 NZ LYS A 17 0.568 6.479 4.077 1.00 0.00 N ATOM 0 H LYS A 17 2.864 2.506 9.278 1.00 0.00 H new ATOM 0 HA LYS A 17 2.044 1.854 6.659 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.308 3.771 8.229 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.781 4.597 7.763 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.035 4.527 5.372 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.544 3.758 5.876 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.141 5.763 7.409 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.519 6.536 6.651 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.983 5.582 5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.638 7.243 5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.033 6.981 3.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.430 7.034 4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.828 5.549 3.692 1.00 0.00 H new ATOM 250 N LYS A 18 5.101 3.040 6.939 1.00 0.00 N ATOM 251 CA LYS A 18 6.357 3.276 6.209 1.00 0.00 C ATOM 252 C LYS A 18 6.671 2.166 5.191 1.00 0.00 C ATOM 253 O LYS A 18 6.830 2.466 4.009 1.00 0.00 O ATOM 254 CB LYS A 18 7.531 3.469 7.176 1.00 0.00 C ATOM 255 CG LYS A 18 7.411 4.716 8.040 1.00 0.00 C ATOM 256 CD LYS A 18 8.675 4.962 8.853 1.00 0.00 C ATOM 257 CE LYS A 18 8.947 3.833 9.835 1.00 0.00 C ATOM 258 NZ LYS A 18 10.225 4.036 10.573 1.00 0.00 N ATOM 0 H LYS A 18 5.180 3.144 7.951 1.00 0.00 H new ATOM 0 HA LYS A 18 6.215 4.197 5.643 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.605 2.595 7.823 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.457 3.522 6.604 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.212 5.580 7.406 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.560 4.612 8.713 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.525 5.069 8.179 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.579 5.901 9.397 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.124 3.764 10.546 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.984 2.885 9.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.375 3.246 11.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.014 4.077 9.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.180 4.928 11.106 1.00 0.00 H new ATOM 272 N PRO A 19 6.762 0.878 5.612 1.00 0.00 N ATOM 273 CA PRO A 19 7.045 -0.238 4.690 1.00 0.00 C ATOM 274 C PRO A 19 6.146 -0.205 3.455 1.00 0.00 C ATOM 275 O PRO A 19 6.605 -0.365 2.319 1.00 0.00 O ATOM 276 CB PRO A 19 6.707 -1.467 5.539 1.00 0.00 C ATOM 277 CG PRO A 19 7.021 -1.044 6.925 1.00 0.00 C ATOM 278 CD PRO A 19 6.607 0.399 7.002 1.00 0.00 C ATOM 0 HA PRO A 19 8.067 -0.213 4.311 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.659 -1.748 5.435 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.300 -2.332 5.242 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.479 -1.648 7.653 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.083 -1.161 7.141 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.579 0.504 7.350 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.236 0.961 7.692 1.00 0.00 H new ATOM 286 N CYS A 20 4.863 0.019 3.699 1.00 0.00 N ATOM 287 CA CYS A 20 3.874 0.089 2.637 1.00 0.00 C ATOM 288 C CYS A 20 4.163 1.265 1.708 1.00 0.00 C ATOM 289 O CYS A 20 4.254 1.095 0.491 1.00 0.00 O ATOM 290 CB CYS A 20 2.475 0.223 3.247 1.00 0.00 C ATOM 291 SG CYS A 20 1.134 0.365 2.029 1.00 0.00 S ATOM 0 H CYS A 20 4.481 0.157 4.635 1.00 0.00 H new ATOM 0 HA CYS A 20 3.923 -0.827 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.284 -0.643 3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.456 1.100 3.893 1.00 0.00 H new ATOM 296 N VAL A 21 4.329 2.452 2.291 1.00 0.00 N ATOM 297 CA VAL A 21 4.625 3.652 1.517 1.00 0.00 C ATOM 298 C VAL A 21 5.891 3.446 0.696 1.00 0.00 C ATOM 299 O VAL A 21 5.980 3.891 -0.445 1.00 0.00 O ATOM 300 CB VAL A 21 4.800 4.894 2.422 1.00 0.00 C ATOM 301 CG1 VAL A 21 5.028 6.146 1.589 1.00 0.00 C ATOM 302 CG2 VAL A 21 3.594 5.075 3.327 1.00 0.00 C ATOM 0 H VAL A 21 4.263 2.606 3.297 1.00 0.00 H new ATOM 0 HA VAL A 21 3.776 3.830 0.857 1.00 0.00 H new ATOM 0 HB VAL A 21 5.679 4.732 3.045 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.148 7.005 2.249 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.928 6.023 0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.172 6.308 0.934 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.739 5.954 3.955 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.699 5.207 2.719 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.477 4.194 3.958 1.00 0.00 H new ATOM 312 N ALA A 22 6.860 2.751 1.280 1.00 0.00 N ATOM 313 CA ALA A 22 8.112 2.464 0.598 1.00 0.00 C ATOM 314 C ALA A 22 7.845 1.684 -0.683 1.00 0.00 C ATOM 315 O ALA A 22 8.350 2.043 -1.753 1.00 0.00 O ATOM 316 CB ALA A 22 9.055 1.692 1.510 1.00 0.00 C ATOM 0 H ALA A 22 6.800 2.376 2.227 1.00 0.00 H new ATOM 0 HA ALA A 22 8.591 3.408 0.337 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.986 1.487 0.981 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.266 2.284 2.400 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.589 0.751 1.802 1.00 0.00 H new ATOM 322 N CYS A 23 7.029 0.635 -0.576 1.00 0.00 N ATOM 323 CA CYS A 23 6.686 -0.171 -1.740 1.00 0.00 C ATOM 324 C CYS A 23 5.936 0.667 -2.758 1.00 0.00 C ATOM 325 O CYS A 23 6.260 0.669 -3.943 1.00 0.00 O ATOM 326 CB CYS A 23 5.812 -1.366 -1.376 1.00 0.00 C ATOM 327 SG CYS A 23 5.648 -2.544 -2.763 1.00 0.00 S ATOM 0 H CYS A 23 6.599 0.329 0.297 1.00 0.00 H new ATOM 0 HA CYS A 23 7.626 -0.535 -2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.240 -1.878 -0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.823 -1.015 -1.080 1.00 0.00 H new ATOM 332 N CYS A 24 4.923 1.365 -2.283 1.00 0.00 N ATOM 333 CA CYS A 24 4.098 2.204 -3.137 1.00 0.00 C ATOM 334 C CYS A 24 4.938 3.238 -3.883 1.00 0.00 C ATOM 335 O CYS A 24 4.722 3.477 -5.067 1.00 0.00 O ATOM 336 CB CYS A 24 3.016 2.886 -2.307 1.00 0.00 C ATOM 337 SG CYS A 24 1.917 1.711 -1.455 1.00 0.00 S ATOM 0 H CYS A 24 4.648 1.369 -1.301 1.00 0.00 H new ATOM 0 HA CYS A 24 3.624 1.568 -3.884 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.488 3.533 -1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.419 3.526 -2.956 1.00 0.00 H new ATOM 342 N LYS A 25 5.906 3.836 -3.197 1.00 0.00 N ATOM 343 CA LYS A 25 6.771 4.828 -3.822 1.00 0.00 C ATOM 344 C LYS A 25 7.599 4.204 -4.940 1.00 0.00 C ATOM 345 O LYS A 25 7.669 4.750 -6.040 1.00 0.00 O ATOM 346 CB LYS A 25 7.687 5.489 -2.790 1.00 0.00 C ATOM 347 CG LYS A 25 6.962 6.469 -1.879 1.00 0.00 C ATOM 348 CD LYS A 25 7.907 7.112 -0.876 1.00 0.00 C ATOM 349 CE LYS A 25 8.505 6.083 0.071 1.00 0.00 C ATOM 350 NZ LYS A 25 9.373 6.716 1.101 1.00 0.00 N ATOM 0 H LYS A 25 6.110 3.652 -2.215 1.00 0.00 H new ATOM 0 HA LYS A 25 6.131 5.597 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.154 4.715 -2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.489 6.013 -3.310 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.489 7.244 -2.482 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.165 5.949 -1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.708 7.626 -1.408 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.370 7.867 -0.302 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.703 5.531 0.561 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.087 5.359 -0.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.761 5.982 1.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.153 7.221 0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.812 7.388 1.663 1.00 0.00 H new ATOM 364 N LYS A 26 8.212 3.051 -4.672 1.00 0.00 N ATOM 365 CA LYS A 26 9.016 2.380 -5.693 1.00 0.00 C ATOM 366 C LYS A 26 8.122 1.781 -6.784 1.00 0.00 C ATOM 367 O LYS A 26 8.602 1.375 -7.842 1.00 0.00 O ATOM 368 CB LYS A 26 9.951 1.319 -5.076 1.00 0.00 C ATOM 369 CG LYS A 26 9.264 0.209 -4.284 1.00 0.00 C ATOM 370 CD LYS A 26 8.674 -0.868 -5.187 1.00 0.00 C ATOM 371 CE LYS A 26 9.741 -1.540 -6.036 1.00 0.00 C ATOM 372 NZ LYS A 26 9.150 -2.506 -7.000 1.00 0.00 N ATOM 0 H LYS A 26 8.169 2.569 -3.774 1.00 0.00 H new ATOM 0 HA LYS A 26 9.654 3.130 -6.160 1.00 0.00 H new ATOM 0 HB2 LYS A 26 10.531 0.862 -5.878 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.659 1.824 -4.419 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.983 -0.246 -3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.472 0.640 -3.671 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.170 -1.617 -4.577 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.919 -0.425 -5.836 1.00 0.00 H new ATOM 0 HE2 LYS A 26 10.304 -0.782 -6.580 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.448 -2.059 -5.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.908 -2.944 -7.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.634 -3.244 -6.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.494 -2.006 -7.634 1.00 0.00 H new ATOM 386 N ALA A 27 6.822 1.733 -6.515 1.00 0.00 N ATOM 387 CA ALA A 27 5.854 1.203 -7.466 1.00 0.00 C ATOM 388 C ALA A 27 5.231 2.337 -8.277 1.00 0.00 C ATOM 389 O ALA A 27 4.406 2.099 -9.162 1.00 0.00 O ATOM 390 CB ALA A 27 4.778 0.403 -6.745 1.00 0.00 C ATOM 0 H ALA A 27 6.413 2.058 -5.639 1.00 0.00 H new ATOM 0 HA ALA A 27 6.373 0.534 -8.152 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.064 0.015 -7.472 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.239 -0.428 -6.210 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.259 1.048 -6.036 1.00 0.00 H new ATOM 396 N LYS A 28 5.651 3.566 -7.962 1.00 0.00 N ATOM 397 CA LYS A 28 5.176 4.775 -8.636 1.00 0.00 C ATOM 398 C LYS A 28 3.731 5.114 -8.237 1.00 0.00 C ATOM 399 O LYS A 28 2.873 5.387 -9.082 1.00 0.00 O ATOM 400 CB LYS A 28 5.323 4.635 -10.159 1.00 0.00 C ATOM 401 CG LYS A 28 5.158 5.935 -10.932 1.00 0.00 C ATOM 402 CD LYS A 28 5.517 5.753 -12.398 1.00 0.00 C ATOM 403 CE LYS A 28 4.681 4.661 -13.048 1.00 0.00 C ATOM 404 NZ LYS A 28 5.128 4.374 -14.439 1.00 0.00 N ATOM 0 H LYS A 28 6.334 3.750 -7.227 1.00 0.00 H new ATOM 0 HA LYS A 28 5.798 5.609 -8.312 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.306 4.218 -10.379 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.585 3.918 -10.518 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.129 6.283 -10.848 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.792 6.705 -10.493 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.366 6.693 -12.929 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.574 5.503 -12.486 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.745 3.751 -12.451 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.634 4.963 -13.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.533 3.625 -14.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.043 5.235 -15.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.120 4.061 -14.427 1.00 0.00 H new ATOM 418 N PHE A 29 3.488 5.122 -6.931 1.00 0.00 N ATOM 419 CA PHE A 29 2.182 5.461 -6.376 1.00 0.00 C ATOM 420 C PHE A 29 2.334 6.653 -5.438 1.00 0.00 C ATOM 421 O PHE A 29 3.384 6.821 -4.818 1.00 0.00 O ATOM 422 CB PHE A 29 1.552 4.275 -5.630 1.00 0.00 C ATOM 423 CG PHE A 29 0.969 3.222 -6.534 1.00 0.00 C ATOM 424 CD1 PHE A 29 1.783 2.423 -7.320 1.00 0.00 C ATOM 425 CD2 PHE A 29 -0.402 3.035 -6.597 1.00 0.00 C ATOM 426 CE1 PHE A 29 1.241 1.460 -8.151 1.00 0.00 C ATOM 427 CE2 PHE A 29 -0.951 2.075 -7.424 1.00 0.00 C ATOM 428 CZ PHE A 29 -0.128 1.286 -8.203 1.00 0.00 C ATOM 0 H PHE A 29 4.190 4.894 -6.227 1.00 0.00 H new ATOM 0 HA PHE A 29 1.514 5.715 -7.199 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.309 3.815 -4.995 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.768 4.649 -4.972 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.854 2.554 -7.283 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.051 3.649 -5.990 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.888 0.844 -8.759 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.022 1.942 -7.461 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.554 0.535 -8.851 1.00 0.00 H new ATOM 438 N SER A 30 1.304 7.486 -5.366 1.00 0.00 N ATOM 439 CA SER A 30 1.327 8.687 -4.534 1.00 0.00 C ATOM 440 C SER A 30 1.567 8.363 -3.057 1.00 0.00 C ATOM 441 O SER A 30 2.407 8.986 -2.409 1.00 0.00 O ATOM 442 CB SER A 30 0.011 9.446 -4.702 1.00 0.00 C ATOM 443 OG SER A 30 -0.437 9.380 -6.047 1.00 0.00 O ATOM 0 H SER A 30 0.433 7.352 -5.879 1.00 0.00 H new ATOM 0 HA SER A 30 2.160 9.308 -4.864 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.745 9.024 -4.040 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.146 10.487 -4.409 1.00 0.00 H new ATOM 0 HG SER A 30 -0.184 10.202 -6.517 1.00 0.00 H new ATOM 449 N ASP A 31 0.832 7.389 -2.534 1.00 0.00 N ATOM 450 CA ASP A 31 0.972 6.991 -1.132 1.00 0.00 C ATOM 451 C ASP A 31 0.324 5.635 -0.888 1.00 0.00 C ATOM 452 O ASP A 31 -0.628 5.259 -1.573 1.00 0.00 O ATOM 453 CB ASP A 31 0.355 8.034 -0.191 1.00 0.00 C ATOM 454 CG ASP A 31 0.455 7.622 1.268 1.00 0.00 C ATOM 455 OD1 ASP A 31 1.578 7.332 1.735 1.00 0.00 O ATOM 456 OD2 ASP A 31 -0.588 7.566 1.959 1.00 0.00 O ATOM 0 H ASP A 31 0.134 6.859 -3.055 1.00 0.00 H new ATOM 0 HA ASP A 31 2.039 6.920 -0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.858 8.991 -0.332 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.692 8.183 -0.454 1.00 0.00 H new ATOM 461 N GLY A 32 0.847 4.910 0.089 1.00 0.00 N ATOM 462 CA GLY A 32 0.316 3.606 0.419 1.00 0.00 C ATOM 463 C GLY A 32 -0.290 3.566 1.802 1.00 0.00 C ATOM 464 O GLY A 32 0.231 4.173 2.740 1.00 0.00 O ATOM 0 H GLY A 32 1.637 5.206 0.663 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.441 3.328 -0.315 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.112 2.865 0.352 1.00 0.00 H new ATOM 468 N HIS A 33 -1.387 2.846 1.932 1.00 0.00 N ATOM 469 CA HIS A 33 -2.073 2.719 3.205 1.00 0.00 C ATOM 470 C HIS A 33 -2.421 1.265 3.477 1.00 0.00 C ATOM 471 O HIS A 33 -2.982 0.574 2.631 1.00 0.00 O ATOM 472 CB HIS A 33 -3.333 3.593 3.226 1.00 0.00 C ATOM 473 CG HIS A 33 -4.337 3.268 2.153 1.00 0.00 C ATOM 474 ND1 HIS A 33 -5.405 2.418 2.356 1.00 0.00 N ATOM 475 CD2 HIS A 33 -4.423 3.669 0.860 1.00 0.00 C ATOM 476 CE1 HIS A 33 -6.099 2.313 1.238 1.00 0.00 C ATOM 477 NE2 HIS A 33 -5.527 3.062 0.319 1.00 0.00 N ATOM 0 H HIS A 33 -1.826 2.336 1.166 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.406 3.065 3.995 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.814 3.491 4.199 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.037 4.637 3.125 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -5.624 1.945 3.233 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.748 4.341 0.351 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.987 1.713 1.100 1.00 0.00 H new ATOM 485 N CYS A 34 -2.070 0.810 4.658 1.00 0.00 N ATOM 486 CA CYS A 34 -2.324 -0.566 5.053 1.00 0.00 C ATOM 487 C CYS A 34 -3.806 -0.802 5.323 1.00 0.00 C ATOM 488 O CYS A 34 -4.464 -0.004 5.992 1.00 0.00 O ATOM 489 CB CYS A 34 -1.485 -0.913 6.279 1.00 0.00 C ATOM 490 SG CYS A 34 0.301 -0.661 6.019 1.00 0.00 S ATOM 0 H CYS A 34 -1.604 1.373 5.370 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.037 -1.221 4.230 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.813 -0.303 7.121 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.663 -1.953 6.551 1.00 0.00 H new ATOM 495 N SER A 35 -4.319 -1.897 4.782 1.00 0.00 N ATOM 496 CA SER A 35 -5.718 -2.262 4.935 1.00 0.00 C ATOM 497 C SER A 35 -6.016 -2.706 6.365 1.00 0.00 C ATOM 498 O SER A 35 -5.109 -3.035 7.132 1.00 0.00 O ATOM 499 CB SER A 35 -6.078 -3.385 3.957 1.00 0.00 C ATOM 500 OG SER A 35 -7.465 -3.687 3.994 1.00 0.00 O ATOM 0 H SER A 35 -3.777 -2.557 4.225 1.00 0.00 H new ATOM 0 HA SER A 35 -6.323 -1.383 4.715 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.796 -3.092 2.946 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.504 -4.279 4.201 1.00 0.00 H new ATOM 0 HG SER A 35 -7.660 -4.406 3.357 1.00 0.00 H new ATOM 506 N LYS A 36 -7.294 -2.721 6.703 1.00 0.00 N ATOM 507 CA LYS A 36 -7.741 -3.136 8.021 1.00 0.00 C ATOM 508 C LYS A 36 -7.996 -4.642 8.047 1.00 0.00 C ATOM 509 O LYS A 36 -7.865 -5.284 9.084 1.00 0.00 O ATOM 510 CB LYS A 36 -9.017 -2.376 8.404 1.00 0.00 C ATOM 511 CG LYS A 36 -9.698 -2.911 9.654 1.00 0.00 C ATOM 512 CD LYS A 36 -10.946 -2.114 10.007 1.00 0.00 C ATOM 513 CE LYS A 36 -10.614 -0.675 10.373 1.00 0.00 C ATOM 514 NZ LYS A 36 -11.830 0.097 10.750 1.00 0.00 N ATOM 0 H LYS A 36 -8.048 -2.447 6.074 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.960 -2.905 8.745 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.771 -1.325 8.557 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.719 -2.421 7.572 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.966 -3.956 9.502 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.999 -2.880 10.490 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -11.635 -2.124 9.162 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -11.458 -2.592 10.842 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.906 -0.665 11.202 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.123 -0.190 9.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.561 1.072 10.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -12.495 0.110 9.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -12.285 -0.351 11.571 1.00 0.00 H new ATOM 528 N ILE A 37 -8.382 -5.184 6.895 1.00 0.00 N ATOM 529 CA ILE A 37 -8.685 -6.607 6.768 1.00 0.00 C ATOM 530 C ILE A 37 -7.426 -7.470 6.890 1.00 0.00 C ATOM 531 O ILE A 37 -6.946 -7.739 7.986 1.00 0.00 O ATOM 532 CB ILE A 37 -9.364 -6.916 5.416 1.00 0.00 C ATOM 533 CG1 ILE A 37 -10.385 -5.836 5.054 1.00 0.00 C ATOM 534 CG2 ILE A 37 -10.038 -8.283 5.462 1.00 0.00 C ATOM 535 CD1 ILE A 37 -10.911 -5.962 3.639 1.00 0.00 C ATOM 0 H ILE A 37 -8.493 -4.655 6.030 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.365 -6.850 7.585 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.593 -6.927 4.646 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.221 -5.887 5.751 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.926 -4.855 5.178 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.512 -8.487 4.502 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.291 -9.050 5.668 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.793 -8.290 6.249 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -11.631 -5.166 3.446 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.083 -5.881 2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -11.398 -6.929 3.517 1.00 0.00 H new ATOM 547 N LEU A 38 -6.904 -7.914 5.747 1.00 0.00 N ATOM 548 CA LEU A 38 -5.714 -8.763 5.716 1.00 0.00 C ATOM 549 C LEU A 38 -4.451 -7.951 5.981 1.00 0.00 C ATOM 550 O LEU A 38 -3.339 -8.477 5.963 1.00 0.00 O ATOM 551 CB LEU A 38 -5.604 -9.466 4.367 1.00 0.00 C ATOM 552 CG LEU A 38 -4.588 -10.605 4.327 1.00 0.00 C ATOM 553 CD1 LEU A 38 -4.936 -11.671 5.356 1.00 0.00 C ATOM 554 CD2 LEU A 38 -4.516 -11.212 2.937 1.00 0.00 C ATOM 0 H LEU A 38 -7.288 -7.699 4.827 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.813 -9.509 6.505 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.583 -9.860 4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.336 -8.730 3.609 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.608 -10.195 4.574 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.200 -12.474 5.311 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.932 -11.230 6.353 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.926 -12.074 5.142 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -3.786 -12.022 2.931 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -5.495 -11.604 2.660 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -4.215 -10.447 2.221 1.00 0.00 H new ATOM 566 N ARG A 39 -4.650 -6.669 6.236 1.00 0.00 N ATOM 567 CA ARG A 39 -3.566 -5.743 6.531 1.00 0.00 C ATOM 568 C ARG A 39 -2.614 -5.595 5.336 1.00 0.00 C ATOM 569 O ARG A 39 -1.423 -5.319 5.499 1.00 0.00 O ATOM 570 CB ARG A 39 -2.821 -6.217 7.785 1.00 0.00 C ATOM 571 CG ARG A 39 -1.979 -5.150 8.455 1.00 0.00 C ATOM 572 CD ARG A 39 -2.814 -3.969 8.906 1.00 0.00 C ATOM 573 NE ARG A 39 -2.010 -2.986 9.631 1.00 0.00 N ATOM 574 CZ ARG A 39 -2.455 -1.786 9.995 1.00 0.00 C ATOM 575 NH1 ARG A 39 -3.674 -1.393 9.638 1.00 0.00 N ATOM 576 NH2 ARG A 39 -1.673 -0.974 10.700 1.00 0.00 N ATOM 0 H ARG A 39 -5.574 -6.237 6.245 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.986 -4.756 6.721 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.548 -6.593 8.504 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.177 -7.054 7.515 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.465 -5.580 9.315 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.210 -4.807 7.763 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.273 -3.495 8.038 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.625 -4.319 9.545 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.051 -3.235 9.872 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.268 -2.011 9.085 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.015 -0.473 9.917 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.733 -1.271 10.961 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.013 -0.054 10.979 1.00 0.00 H new ATOM 590 N ARG A 40 -3.156 -5.759 4.130 1.00 0.00 N ATOM 591 CA ARG A 40 -2.366 -5.618 2.907 1.00 0.00 C ATOM 592 C ARG A 40 -2.010 -4.155 2.662 1.00 0.00 C ATOM 593 O ARG A 40 -2.704 -3.255 3.130 1.00 0.00 O ATOM 594 CB ARG A 40 -3.120 -6.162 1.692 1.00 0.00 C ATOM 595 CG ARG A 40 -3.127 -7.675 1.591 1.00 0.00 C ATOM 596 CD ARG A 40 -3.783 -8.138 0.297 1.00 0.00 C ATOM 597 NE ARG A 40 -3.782 -9.595 0.170 1.00 0.00 N ATOM 598 CZ ARG A 40 -2.690 -10.329 -0.089 1.00 0.00 C ATOM 599 NH1 ARG A 40 -1.534 -9.749 -0.387 1.00 0.00 N ATOM 600 NH2 ARG A 40 -2.758 -11.652 -0.083 1.00 0.00 N ATOM 0 H ARG A 40 -4.137 -5.989 3.973 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.453 -6.197 3.043 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.150 -5.807 1.729 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.673 -5.751 0.787 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.105 -8.050 1.638 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.660 -8.096 2.443 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.809 -7.772 0.260 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.258 -7.700 -0.552 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.669 -10.085 0.286 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.468 -8.732 -0.421 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.712 -10.321 -0.582 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.643 -12.116 0.119 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.925 -12.206 -0.281 1.00 0.00 H new ATOM 614 N CYS A 41 -0.937 -3.928 1.924 1.00 0.00 N ATOM 615 CA CYS A 41 -0.496 -2.578 1.603 1.00 0.00 C ATOM 616 C CYS A 41 -1.230 -2.055 0.377 1.00 0.00 C ATOM 617 O CYS A 41 -0.904 -2.426 -0.746 1.00 0.00 O ATOM 618 CB CYS A 41 1.009 -2.569 1.343 1.00 0.00 C ATOM 619 SG CYS A 41 1.636 -1.015 0.637 1.00 0.00 S ATOM 0 H CYS A 41 -0.351 -4.665 1.533 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.720 -1.930 2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.529 -2.765 2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.254 -3.387 0.666 1.00 0.00 H new ATOM 624 N LEU A 42 -2.212 -1.195 0.594 1.00 0.00 N ATOM 625 CA LEU A 42 -2.981 -0.621 -0.502 1.00 0.00 C ATOM 626 C LEU A 42 -2.309 0.646 -1.007 1.00 0.00 C ATOM 627 O LEU A 42 -2.246 1.643 -0.289 1.00 0.00 O ATOM 628 CB LEU A 42 -4.409 -0.288 -0.042 1.00 0.00 C ATOM 629 CG LEU A 42 -5.402 -1.459 0.009 1.00 0.00 C ATOM 630 CD1 LEU A 42 -4.904 -2.567 0.917 1.00 0.00 C ATOM 631 CD2 LEU A 42 -6.767 -0.981 0.477 1.00 0.00 C ATOM 0 H LEU A 42 -2.497 -0.878 1.521 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.026 -1.355 -1.307 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.353 0.155 0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.813 0.474 -0.708 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.491 -1.859 -1.001 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.630 -3.380 0.931 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.949 -2.939 0.546 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.775 -2.179 1.927 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.457 -1.824 0.507 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.679 -0.549 1.474 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.145 -0.227 -0.214 1.00 0.00 H new ATOM 643 N CYS A 43 -1.831 0.622 -2.237 1.00 0.00 N ATOM 644 CA CYS A 43 -1.190 1.789 -2.811 1.00 0.00 C ATOM 645 C CYS A 43 -2.214 2.611 -3.573 1.00 0.00 C ATOM 646 O CYS A 43 -2.997 2.074 -4.355 1.00 0.00 O ATOM 647 CB CYS A 43 -0.041 1.388 -3.738 1.00 0.00 C ATOM 648 SG CYS A 43 1.294 0.456 -2.923 1.00 0.00 S ATOM 0 H CYS A 43 -1.874 -0.188 -2.855 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.774 2.387 -2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.442 0.786 -4.554 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.381 2.289 -4.184 1.00 0.00 H new ATOM 653 N THR A 44 -2.212 3.906 -3.338 1.00 0.00 N ATOM 654 CA THR A 44 -3.142 4.800 -3.997 1.00 0.00 C ATOM 655 C THR A 44 -2.395 5.863 -4.786 1.00 0.00 C ATOM 656 O THR A 44 -1.335 6.328 -4.364 1.00 0.00 O ATOM 657 CB THR A 44 -4.089 5.467 -2.982 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.442 5.586 -1.706 1.00 0.00 O ATOM 659 CG2 THR A 44 -5.373 4.665 -2.834 1.00 0.00 C ATOM 0 H THR A 44 -1.572 4.366 -2.691 1.00 0.00 H new ATOM 0 HA THR A 44 -3.742 4.204 -4.685 1.00 0.00 H new ATOM 0 HB THR A 44 -4.340 6.461 -3.353 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.470 5.608 -1.833 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.027 5.155 -2.112 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.878 4.605 -3.798 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.136 3.660 -2.485 1.00 0.00 H new ATOM 667 N LYS A 45 -2.941 6.232 -5.934 1.00 0.00 N ATOM 668 CA LYS A 45 -2.316 7.233 -6.779 1.00 0.00 C ATOM 669 C LYS A 45 -3.333 7.916 -7.671 1.00 0.00 C ATOM 670 O LYS A 45 -4.495 7.506 -7.753 1.00 0.00 O ATOM 671 CB LYS A 45 -1.213 6.617 -7.645 1.00 0.00 C ATOM 672 CG LYS A 45 -1.696 5.519 -8.578 1.00 0.00 C ATOM 673 CD LYS A 45 -0.574 5.025 -9.480 1.00 0.00 C ATOM 674 CE LYS A 45 -0.585 5.712 -10.839 1.00 0.00 C ATOM 675 NZ LYS A 45 -0.499 7.196 -10.739 1.00 0.00 N ATOM 0 H LYS A 45 -3.814 5.853 -6.300 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.874 7.976 -6.116 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.749 7.405 -8.238 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.439 6.211 -6.994 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.087 4.687 -7.992 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.518 5.893 -9.188 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.385 5.201 -8.993 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.669 3.948 -9.618 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.251 5.344 -11.433 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.497 5.441 -11.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.207 7.589 -11.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.429 7.581 -10.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.199 7.455 -10.013 1.00 0.00 H new ATOM 689 N GLU A 46 -2.868 8.956 -8.332 1.00 0.00 N ATOM 690 CA GLU A 46 -3.678 9.745 -9.240 1.00 0.00 C ATOM 691 C GLU A 46 -3.844 9.029 -10.578 1.00 0.00 C ATOM 692 O GLU A 46 -2.952 8.296 -11.023 1.00 0.00 O ATOM 693 CB GLU A 46 -3.036 11.127 -9.455 1.00 0.00 C ATOM 694 CG GLU A 46 -1.635 11.083 -10.063 1.00 0.00 C ATOM 695 CD GLU A 46 -0.595 10.488 -9.129 1.00 0.00 C ATOM 696 OE1 GLU A 46 -0.311 11.097 -8.081 1.00 0.00 O ATOM 697 OE2 GLU A 46 -0.093 9.382 -9.427 1.00 0.00 O ATOM 0 H GLU A 46 -1.905 9.282 -8.253 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.665 9.876 -8.796 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.682 11.718 -10.104 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.987 11.645 -8.497 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -1.664 10.499 -10.983 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.333 12.094 -10.336 1.00 0.00 H new ATOM 704 N CYS A 47 -4.987 9.249 -11.204 1.00 0.00 N ATOM 705 CA CYS A 47 -5.313 8.654 -12.492 1.00 0.00 C ATOM 706 C CYS A 47 -6.632 9.234 -12.980 1.00 0.00 C ATOM 707 O CYS A 47 -7.081 8.870 -14.082 1.00 0.00 O ATOM 708 CB CYS A 47 -5.420 7.131 -12.394 1.00 0.00 C ATOM 709 SG CYS A 47 -6.756 6.543 -11.306 1.00 0.00 S ATOM 710 OXT CYS A 47 -7.214 10.050 -12.232 1.00 0.00 O ATOM 0 H CYS A 47 -5.722 9.850 -10.831 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.514 8.884 -13.196 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.575 6.724 -13.393 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -4.471 6.734 -12.032 1.00 0.00 H new