USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 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= -0.0256 X(o=-0.026,f=-0.25) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 9 THR OG1 : rot 28:sc= 1.41 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -141:sc= 0.48 (180deg=-0.3) USER MOD Single : A 2 THR OG1 : rot 27:sc= 0.21 USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= 1.14 (180deg=0.882) USER MOD Single : A 12 SER OG : rot 180:sc= 0.222 USER MOD Single : A 16 ASN : amide:sc= 0.577 K(o=0.58,f=-7.9!) USER MOD Single : A 17 LYS NZ :NH3+ -121:sc= 0.113 (180deg=-0.201!) USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= -0.0208 (180deg=-0.214) USER MOD Single : A 25 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 165:sc= 1.25 USER MOD Single : A 35 SER OG : rot -74:sc= 0.521 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 137:sc= 1.31 (180deg=-0.278) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 -10.437 7.775 -6.428 1.00 0.00 N ATOM 14 CA THR A 2 -9.389 7.323 -5.527 1.00 0.00 C ATOM 15 C THR A 2 -9.111 5.840 -5.742 1.00 0.00 C ATOM 16 O THR A 2 -10.022 5.015 -5.669 1.00 0.00 O ATOM 17 CB THR A 2 -9.778 7.566 -4.053 1.00 0.00 C ATOM 18 OG1 THR A 2 -10.250 8.911 -3.891 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.591 7.331 -3.129 1.00 0.00 C ATOM 0 HA THR A 2 -8.489 7.898 -5.748 1.00 0.00 H new ATOM 0 HB THR A 2 -10.568 6.863 -3.789 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.629 9.229 -4.737 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.893 7.509 -2.097 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.246 6.302 -3.234 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.783 8.013 -3.394 1.00 0.00 H new ATOM 27 N CYS A 3 -7.860 5.513 -6.007 1.00 0.00 N ATOM 28 CA CYS A 3 -7.454 4.137 -6.232 1.00 0.00 C ATOM 29 C CYS A 3 -6.733 3.584 -5.008 1.00 0.00 C ATOM 30 O CYS A 3 -5.847 4.234 -4.449 1.00 0.00 O ATOM 31 CB CYS A 3 -6.563 4.044 -7.475 1.00 0.00 C ATOM 32 SG CYS A 3 -7.482 4.000 -9.046 1.00 0.00 S ATOM 0 H CYS A 3 -7.099 6.190 -6.072 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.346 3.534 -6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.884 4.897 -7.487 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.947 3.148 -7.401 1.00 0.00 H new ATOM 37 N LYS A 4 -7.124 2.385 -4.597 1.00 0.00 N ATOM 38 CA LYS A 4 -6.533 1.730 -3.438 1.00 0.00 C ATOM 39 C LYS A 4 -6.206 0.285 -3.785 1.00 0.00 C ATOM 40 O LYS A 4 -7.044 -0.434 -4.329 1.00 0.00 O ATOM 41 CB LYS A 4 -7.515 1.790 -2.251 1.00 0.00 C ATOM 42 CG LYS A 4 -6.938 1.365 -0.896 1.00 0.00 C ATOM 43 CD LYS A 4 -6.687 -0.137 -0.801 1.00 0.00 C ATOM 44 CE LYS A 4 -7.956 -0.948 -1.032 1.00 0.00 C ATOM 45 NZ LYS A 4 -7.669 -2.404 -1.162 1.00 0.00 N ATOM 0 H LYS A 4 -7.856 1.842 -5.055 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.613 2.242 -3.156 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.890 2.810 -2.163 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.371 1.154 -2.477 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.002 1.896 -0.723 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.625 1.664 -0.105 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.935 -0.425 -1.535 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.280 -0.374 0.182 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.646 -0.787 -0.204 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.454 -0.594 -1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.556 -2.941 -1.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.235 -2.591 -2.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.015 -2.698 -0.408 1.00 0.00 H new ATOM 59 N ALA A 5 -4.999 -0.136 -3.448 1.00 0.00 N ATOM 60 CA ALA A 5 -4.556 -1.497 -3.702 1.00 0.00 C ATOM 61 C ALA A 5 -3.356 -1.813 -2.830 1.00 0.00 C ATOM 62 O ALA A 5 -2.452 -0.988 -2.700 1.00 0.00 O ATOM 63 CB ALA A 5 -4.208 -1.685 -5.173 1.00 0.00 C ATOM 0 H ALA A 5 -4.301 0.452 -2.993 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.367 -2.183 -3.457 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.879 -2.710 -5.341 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.088 -1.482 -5.784 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.408 -0.998 -5.448 1.00 0.00 H new ATOM 69 N GLU A 6 -3.351 -2.990 -2.224 1.00 0.00 N ATOM 70 CA GLU A 6 -2.254 -3.390 -1.365 1.00 0.00 C ATOM 71 C GLU A 6 -1.016 -3.620 -2.211 1.00 0.00 C ATOM 72 O GLU A 6 -1.116 -4.078 -3.351 1.00 0.00 O ATOM 73 CB GLU A 6 -2.569 -4.667 -0.558 1.00 0.00 C ATOM 74 CG GLU A 6 -3.765 -4.568 0.392 1.00 0.00 C ATOM 75 CD GLU A 6 -5.051 -4.097 -0.266 1.00 0.00 C ATOM 76 OE1 GLU A 6 -5.440 -4.652 -1.311 1.00 0.00 O ATOM 77 OE2 GLU A 6 -5.681 -3.161 0.263 1.00 0.00 O ATOM 0 H GLU A 6 -4.095 -3.682 -2.313 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.088 -2.586 -0.648 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.750 -5.483 -1.258 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.687 -4.935 0.023 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.938 -5.546 0.842 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.514 -3.884 1.203 1.00 0.00 H new ATOM 84 N CYS A 7 0.134 -3.294 -1.647 1.00 0.00 N ATOM 85 CA CYS A 7 1.411 -3.463 -2.330 1.00 0.00 C ATOM 86 C CYS A 7 1.509 -4.865 -2.935 1.00 0.00 C ATOM 87 O CYS A 7 1.335 -5.864 -2.234 1.00 0.00 O ATOM 88 CB CYS A 7 2.557 -3.212 -1.341 1.00 0.00 C ATOM 89 SG CYS A 7 4.133 -4.043 -1.743 1.00 0.00 S ATOM 0 H CYS A 7 0.212 -2.906 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 7 1.485 -2.741 -3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.736 -2.138 -1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.237 -3.536 -0.350 1.00 0.00 H new ATOM 94 N PRO A 8 1.757 -4.951 -4.256 1.00 0.00 N ATOM 95 CA PRO A 8 1.851 -6.231 -4.968 1.00 0.00 C ATOM 96 C PRO A 8 2.885 -7.156 -4.342 1.00 0.00 C ATOM 97 O PRO A 8 2.642 -8.345 -4.148 1.00 0.00 O ATOM 98 CB PRO A 8 2.272 -5.835 -6.392 1.00 0.00 C ATOM 99 CG PRO A 8 2.708 -4.409 -6.302 1.00 0.00 C ATOM 100 CD PRO A 8 1.938 -3.810 -5.161 1.00 0.00 C ATOM 0 HA PRO A 8 0.911 -6.783 -4.936 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.081 -6.470 -6.752 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.443 -5.948 -7.091 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.782 -4.340 -6.127 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.502 -3.879 -7.232 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.488 -2.999 -4.684 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.983 -3.399 -5.489 1.00 0.00 H new ATOM 108 N THR A 9 4.031 -6.592 -4.008 1.00 0.00 N ATOM 109 CA THR A 9 5.099 -7.345 -3.381 1.00 0.00 C ATOM 110 C THR A 9 4.983 -7.260 -1.862 1.00 0.00 C ATOM 111 O THR A 9 5.955 -6.952 -1.173 1.00 0.00 O ATOM 112 CB THR A 9 6.477 -6.822 -3.839 1.00 0.00 C ATOM 113 OG1 THR A 9 6.487 -5.382 -3.830 1.00 0.00 O ATOM 114 CG2 THR A 9 6.811 -7.326 -5.235 1.00 0.00 C ATOM 0 H THR A 9 4.246 -5.607 -4.162 1.00 0.00 H new ATOM 0 HA THR A 9 5.008 -8.388 -3.685 1.00 0.00 H new ATOM 0 HB THR A 9 7.230 -7.195 -3.144 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.850 -5.055 -3.161 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.787 -6.944 -5.536 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.833 -8.416 -5.233 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.053 -6.980 -5.938 1.00 0.00 H new ATOM 122 N TRP A 10 3.781 -7.504 -1.346 1.00 0.00 N ATOM 123 CA TRP A 10 3.548 -7.427 0.085 1.00 0.00 C ATOM 124 C TRP A 10 2.679 -8.577 0.573 1.00 0.00 C ATOM 125 O TRP A 10 1.510 -8.704 0.194 1.00 0.00 O ATOM 126 CB TRP A 10 2.866 -6.110 0.438 1.00 0.00 C ATOM 127 CG TRP A 10 3.084 -5.698 1.852 1.00 0.00 C ATOM 128 CD1 TRP A 10 2.295 -5.994 2.920 1.00 0.00 C ATOM 129 CD2 TRP A 10 4.157 -4.894 2.345 1.00 0.00 C ATOM 130 NE1 TRP A 10 2.829 -5.443 4.063 1.00 0.00 N ATOM 131 CE2 TRP A 10 3.975 -4.757 3.732 1.00 0.00 C ATOM 132 CE3 TRP A 10 5.262 -4.284 1.743 1.00 0.00 C ATOM 133 CZ2 TRP A 10 4.863 -4.029 4.527 1.00 0.00 C ATOM 134 CZ3 TRP A 10 6.135 -3.564 2.531 1.00 0.00 C ATOM 135 CH2 TRP A 10 5.931 -3.443 3.909 1.00 0.00 C ATOM 0 H TRP A 10 2.961 -7.755 -1.898 1.00 0.00 H new ATOM 0 HA TRP A 10 4.519 -7.489 0.576 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.237 -5.327 -0.223 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.796 -6.202 0.254 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.385 -6.575 2.878 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.439 -5.529 5.002 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.429 -4.375 0.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.711 -3.933 5.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.990 -3.086 2.076 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.634 -2.873 4.498 1.00 0.00 H new ATOM 146 N ASP A 11 3.253 -9.398 1.426 1.00 0.00 N ATOM 147 CA ASP A 11 2.558 -10.539 1.995 1.00 0.00 C ATOM 148 C ASP A 11 2.759 -10.576 3.504 1.00 0.00 C ATOM 149 O ASP A 11 2.207 -11.431 4.196 1.00 0.00 O ATOM 150 CB ASP A 11 3.074 -11.843 1.375 1.00 0.00 C ATOM 151 CG ASP A 11 4.570 -12.052 1.579 1.00 0.00 C ATOM 152 OD1 ASP A 11 5.251 -11.126 2.082 1.00 0.00 O ATOM 153 OD2 ASP A 11 5.067 -13.137 1.218 1.00 0.00 O ATOM 0 H ASP A 11 4.216 -9.295 1.747 1.00 0.00 H new ATOM 0 HA ASP A 11 1.495 -10.439 1.776 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.533 -12.684 1.810 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.856 -11.842 0.307 1.00 0.00 H new ATOM 158 N SER A 12 3.571 -9.653 4.001 1.00 0.00 N ATOM 159 CA SER A 12 3.876 -9.592 5.417 1.00 0.00 C ATOM 160 C SER A 12 3.060 -8.509 6.128 1.00 0.00 C ATOM 161 O SER A 12 2.116 -7.942 5.567 1.00 0.00 O ATOM 162 CB SER A 12 5.379 -9.349 5.603 1.00 0.00 C ATOM 163 OG SER A 12 5.796 -9.642 6.929 1.00 0.00 O ATOM 0 H SER A 12 4.030 -8.936 3.439 1.00 0.00 H new ATOM 0 HA SER A 12 3.602 -10.545 5.870 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.938 -9.967 4.900 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.612 -8.310 5.369 1.00 0.00 H new ATOM 0 HG SER A 12 6.759 -9.478 7.013 1.00 0.00 H new ATOM 169 N VAL A 13 3.437 -8.238 7.369 1.00 0.00 N ATOM 170 CA VAL A 13 2.768 -7.247 8.195 1.00 0.00 C ATOM 171 C VAL A 13 3.369 -5.856 7.998 1.00 0.00 C ATOM 172 O VAL A 13 4.580 -5.666 8.110 1.00 0.00 O ATOM 173 CB VAL A 13 2.861 -7.638 9.688 1.00 0.00 C ATOM 174 CG1 VAL A 13 2.190 -6.601 10.574 1.00 0.00 C ATOM 175 CG2 VAL A 13 2.250 -9.013 9.918 1.00 0.00 C ATOM 0 H VAL A 13 4.219 -8.702 7.832 1.00 0.00 H new ATOM 0 HA VAL A 13 1.722 -7.219 7.888 1.00 0.00 H new ATOM 0 HB VAL A 13 3.916 -7.675 9.959 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.273 -6.905 11.617 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.678 -5.636 10.438 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.138 -6.517 10.303 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.324 -9.272 10.974 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.202 -9.000 9.620 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.786 -9.753 9.324 1.00 0.00 H new ATOM 185 N CYS A 14 2.512 -4.883 7.723 1.00 0.00 N ATOM 186 CA CYS A 14 2.947 -3.507 7.536 1.00 0.00 C ATOM 187 C CYS A 14 3.124 -2.849 8.900 1.00 0.00 C ATOM 188 O CYS A 14 2.147 -2.495 9.562 1.00 0.00 O ATOM 189 CB CYS A 14 1.914 -2.738 6.702 1.00 0.00 C ATOM 190 SG CYS A 14 2.427 -1.071 6.170 1.00 0.00 S ATOM 0 H CYS A 14 1.506 -5.023 7.624 1.00 0.00 H new ATOM 0 HA CYS A 14 3.898 -3.493 7.003 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.676 -3.327 5.816 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.996 -2.650 7.283 1.00 0.00 H new ATOM 195 N ILE A 15 4.364 -2.707 9.333 1.00 0.00 N ATOM 196 CA ILE A 15 4.642 -2.112 10.630 1.00 0.00 C ATOM 197 C ILE A 15 5.012 -0.642 10.480 1.00 0.00 C ATOM 198 O ILE A 15 4.409 0.228 11.107 1.00 0.00 O ATOM 199 CB ILE A 15 5.781 -2.858 11.357 1.00 0.00 C ATOM 200 CG1 ILE A 15 5.445 -4.348 11.478 1.00 0.00 C ATOM 201 CG2 ILE A 15 6.023 -2.250 12.734 1.00 0.00 C ATOM 202 CD1 ILE A 15 6.554 -5.177 12.093 1.00 0.00 C ATOM 0 H ILE A 15 5.191 -2.994 8.810 1.00 0.00 H new ATOM 0 HA ILE A 15 3.734 -2.195 11.227 1.00 0.00 H new ATOM 0 HB ILE A 15 6.695 -2.755 10.772 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.544 -4.460 12.081 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.217 -4.741 10.487 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.829 -2.788 13.233 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.300 -1.201 12.625 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.113 -2.325 13.330 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.242 -6.220 12.145 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.451 -5.097 11.479 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.767 -4.811 13.097 1.00 0.00 H new ATOM 214 N ASN A 16 5.999 -0.373 9.640 1.00 0.00 N ATOM 215 CA ASN A 16 6.444 0.991 9.405 1.00 0.00 C ATOM 216 C ASN A 16 5.879 1.506 8.085 1.00 0.00 C ATOM 217 O ASN A 16 5.730 0.747 7.126 1.00 0.00 O ATOM 218 CB ASN A 16 7.976 1.060 9.407 1.00 0.00 C ATOM 219 CG ASN A 16 8.506 2.477 9.560 1.00 0.00 C ATOM 220 OD1 ASN A 16 8.283 3.339 8.711 1.00 0.00 O ATOM 221 ND2 ASN A 16 9.215 2.726 10.651 1.00 0.00 N ATOM 0 H ASN A 16 6.507 -1.081 9.110 1.00 0.00 H new ATOM 0 HA ASN A 16 6.075 1.627 10.209 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.361 0.444 10.220 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.355 0.635 8.478 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.597 3.658 10.809 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.379 1.985 11.333 1.00 0.00 H new ATOM 228 N LYS A 17 5.557 2.792 8.050 1.00 0.00 N ATOM 229 CA LYS A 17 4.997 3.423 6.861 1.00 0.00 C ATOM 230 C LYS A 17 6.012 3.478 5.714 1.00 0.00 C ATOM 231 O LYS A 17 5.633 3.384 4.547 1.00 0.00 O ATOM 232 CB LYS A 17 4.507 4.837 7.206 1.00 0.00 C ATOM 233 CG LYS A 17 3.911 5.598 6.029 1.00 0.00 C ATOM 234 CD LYS A 17 3.408 6.972 6.450 1.00 0.00 C ATOM 235 CE LYS A 17 3.040 7.837 5.250 1.00 0.00 C ATOM 236 NZ LYS A 17 1.933 7.255 4.446 1.00 0.00 N ATOM 0 H LYS A 17 5.676 3.425 8.841 1.00 0.00 H new ATOM 0 HA LYS A 17 4.156 2.817 6.524 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.758 4.767 7.995 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.342 5.410 7.609 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.663 5.708 5.248 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.089 5.024 5.602 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.537 6.857 7.095 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.176 7.475 7.038 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.750 8.829 5.597 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.917 7.965 4.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.258 7.097 3.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.639 6.349 4.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.126 7.911 4.440 1.00 0.00 H new ATOM 250 N LYS A 18 7.294 3.639 6.050 1.00 0.00 N ATOM 251 CA LYS A 18 8.356 3.723 5.038 1.00 0.00 C ATOM 252 C LYS A 18 8.320 2.544 4.050 1.00 0.00 C ATOM 253 O LYS A 18 8.209 2.772 2.845 1.00 0.00 O ATOM 254 CB LYS A 18 9.737 3.833 5.701 1.00 0.00 C ATOM 255 CG LYS A 18 9.923 5.098 6.527 1.00 0.00 C ATOM 256 CD LYS A 18 9.820 6.349 5.669 1.00 0.00 C ATOM 257 CE LYS A 18 10.024 7.612 6.493 1.00 0.00 C ATOM 258 NZ LYS A 18 11.377 7.663 7.114 1.00 0.00 N ATOM 0 H LYS A 18 7.624 3.714 7.012 1.00 0.00 H new ATOM 0 HA LYS A 18 8.172 4.629 4.461 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.892 2.965 6.342 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.505 3.799 4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.169 5.133 7.314 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.896 5.072 7.018 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.565 6.308 4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.842 6.382 5.188 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.884 8.486 5.857 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.265 7.662 7.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.556 8.621 7.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.425 6.981 7.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.095 7.423 6.401 1.00 0.00 H new ATOM 272 N PRO A 19 8.407 1.276 4.525 1.00 0.00 N ATOM 273 CA PRO A 19 8.369 0.094 3.643 1.00 0.00 C ATOM 274 C PRO A 19 7.176 0.119 2.693 1.00 0.00 C ATOM 275 O PRO A 19 7.299 -0.171 1.498 1.00 0.00 O ATOM 276 CB PRO A 19 8.215 -1.066 4.631 1.00 0.00 C ATOM 277 CG PRO A 19 8.880 -0.583 5.865 1.00 0.00 C ATOM 278 CD PRO A 19 8.555 0.881 5.941 1.00 0.00 C ATOM 0 HA PRO A 19 9.251 0.032 3.005 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.166 -1.300 4.810 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.685 -1.975 4.255 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.513 -1.114 6.743 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.957 -0.745 5.821 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.640 1.060 6.505 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.348 1.443 6.434 1.00 0.00 H new ATOM 286 N CYS A 20 6.022 0.471 3.241 1.00 0.00 N ATOM 287 CA CYS A 20 4.794 0.539 2.469 1.00 0.00 C ATOM 288 C CYS A 20 4.893 1.615 1.391 1.00 0.00 C ATOM 289 O CYS A 20 4.664 1.342 0.213 1.00 0.00 O ATOM 290 CB CYS A 20 3.613 0.821 3.402 1.00 0.00 C ATOM 291 SG CYS A 20 1.982 0.701 2.605 1.00 0.00 S ATOM 0 H CYS A 20 5.912 0.715 4.225 1.00 0.00 H new ATOM 0 HA CYS A 20 4.636 -0.419 1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.649 0.120 4.236 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.727 1.821 3.821 1.00 0.00 H new ATOM 296 N VAL A 21 5.262 2.831 1.795 1.00 0.00 N ATOM 297 CA VAL A 21 5.408 3.941 0.857 1.00 0.00 C ATOM 298 C VAL A 21 6.416 3.589 -0.233 1.00 0.00 C ATOM 299 O VAL A 21 6.235 3.945 -1.399 1.00 0.00 O ATOM 300 CB VAL A 21 5.842 5.243 1.569 1.00 0.00 C ATOM 301 CG1 VAL A 21 6.062 6.369 0.569 1.00 0.00 C ATOM 302 CG2 VAL A 21 4.805 5.656 2.599 1.00 0.00 C ATOM 0 H VAL A 21 5.465 3.071 2.765 1.00 0.00 H new ATOM 0 HA VAL A 21 4.431 4.114 0.406 1.00 0.00 H new ATOM 0 HB VAL A 21 6.787 5.047 2.076 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.366 7.272 1.099 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.842 6.082 -0.136 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.136 6.561 0.028 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.126 6.574 3.091 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.848 5.825 2.105 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.695 4.866 3.342 1.00 0.00 H new ATOM 312 N ALA A 22 7.466 2.870 0.149 1.00 0.00 N ATOM 313 CA ALA A 22 8.489 2.447 -0.796 1.00 0.00 C ATOM 314 C ALA A 22 7.875 1.558 -1.872 1.00 0.00 C ATOM 315 O ALA A 22 8.139 1.731 -3.067 1.00 0.00 O ATOM 316 CB ALA A 22 9.613 1.718 -0.075 1.00 0.00 C ATOM 0 H ALA A 22 7.630 2.568 1.109 1.00 0.00 H new ATOM 0 HA ALA A 22 8.909 3.331 -1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.369 1.409 -0.797 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.065 2.383 0.661 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.212 0.839 0.429 1.00 0.00 H new ATOM 322 N CYS A 23 7.035 0.620 -1.452 1.00 0.00 N ATOM 323 CA CYS A 23 6.378 -0.266 -2.398 1.00 0.00 C ATOM 324 C CYS A 23 5.390 0.509 -3.244 1.00 0.00 C ATOM 325 O CYS A 23 5.299 0.324 -4.454 1.00 0.00 O ATOM 326 CB CYS A 23 5.628 -1.390 -1.703 1.00 0.00 C ATOM 327 SG CYS A 23 5.146 -2.707 -2.870 1.00 0.00 S ATOM 0 H CYS A 23 6.796 0.456 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 23 7.163 -0.698 -3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.254 -1.812 -0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.737 -0.988 -1.220 1.00 0.00 H new ATOM 332 N CYS A 24 4.637 1.362 -2.592 1.00 0.00 N ATOM 333 CA CYS A 24 3.636 2.158 -3.271 1.00 0.00 C ATOM 334 C CYS A 24 4.261 3.038 -4.348 1.00 0.00 C ATOM 335 O CYS A 24 3.742 3.116 -5.456 1.00 0.00 O ATOM 336 CB CYS A 24 2.860 2.992 -2.261 1.00 0.00 C ATOM 337 SG CYS A 24 1.969 1.978 -1.041 1.00 0.00 S ATOM 0 H CYS A 24 4.697 1.525 -1.587 1.00 0.00 H new ATOM 0 HA CYS A 24 2.942 1.483 -3.771 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.549 3.656 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.147 3.624 -2.791 1.00 0.00 H new ATOM 342 N LYS A 25 5.379 3.687 -4.039 1.00 0.00 N ATOM 343 CA LYS A 25 6.035 4.542 -5.022 1.00 0.00 C ATOM 344 C LYS A 25 6.587 3.723 -6.190 1.00 0.00 C ATOM 345 O LYS A 25 6.498 4.155 -7.338 1.00 0.00 O ATOM 346 CB LYS A 25 7.131 5.409 -4.385 1.00 0.00 C ATOM 347 CG LYS A 25 8.301 4.634 -3.803 1.00 0.00 C ATOM 348 CD LYS A 25 9.304 5.561 -3.136 1.00 0.00 C ATOM 349 CE LYS A 25 8.669 6.337 -1.992 1.00 0.00 C ATOM 350 NZ LYS A 25 9.629 7.281 -1.358 1.00 0.00 N ATOM 0 H LYS A 25 5.843 3.639 -3.132 1.00 0.00 H new ATOM 0 HA LYS A 25 5.277 5.218 -5.417 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.510 6.101 -5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.684 6.012 -3.595 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.934 3.909 -3.076 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.795 4.070 -4.594 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.145 4.979 -2.760 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.703 6.258 -3.873 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.808 6.892 -2.364 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.298 5.638 -1.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.156 7.789 -0.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.439 6.750 -0.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.964 7.964 -2.067 1.00 0.00 H new ATOM 364 N LYS A 26 7.133 2.532 -5.915 1.00 0.00 N ATOM 365 CA LYS A 26 7.658 1.691 -6.995 1.00 0.00 C ATOM 366 C LYS A 26 6.511 1.159 -7.859 1.00 0.00 C ATOM 367 O LYS A 26 6.708 0.800 -9.017 1.00 0.00 O ATOM 368 CB LYS A 26 8.550 0.544 -6.463 1.00 0.00 C ATOM 369 CG LYS A 26 7.866 -0.438 -5.518 1.00 0.00 C ATOM 370 CD LYS A 26 7.114 -1.540 -6.259 1.00 0.00 C ATOM 371 CE LYS A 26 7.966 -2.786 -6.441 1.00 0.00 C ATOM 372 NZ LYS A 26 8.232 -3.473 -5.144 1.00 0.00 N ATOM 0 H LYS A 26 7.221 2.137 -4.979 1.00 0.00 H new ATOM 0 HA LYS A 26 8.299 2.313 -7.619 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.942 -0.012 -7.315 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.405 0.982 -5.947 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.614 -0.889 -4.866 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.170 0.104 -4.878 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.210 -1.796 -5.707 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.798 -1.171 -7.235 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.462 -3.474 -7.120 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.912 -2.513 -6.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.210 -3.826 -5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.097 -2.801 -4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.574 -4.271 -5.032 1.00 0.00 H new ATOM 386 N ALA A 27 5.309 1.127 -7.285 1.00 0.00 N ATOM 387 CA ALA A 27 4.124 0.662 -7.999 1.00 0.00 C ATOM 388 C ALA A 27 3.344 1.846 -8.573 1.00 0.00 C ATOM 389 O ALA A 27 2.224 1.693 -9.071 1.00 0.00 O ATOM 390 CB ALA A 27 3.243 -0.167 -7.075 1.00 0.00 C ATOM 0 H ALA A 27 5.131 1.419 -6.324 1.00 0.00 H new ATOM 0 HA ALA A 27 4.443 0.031 -8.829 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.363 -0.507 -7.620 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.803 -1.030 -6.716 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.931 0.442 -6.227 1.00 0.00 H new ATOM 396 N LYS A 28 3.963 3.022 -8.504 1.00 0.00 N ATOM 397 CA LYS A 28 3.387 4.265 -9.012 1.00 0.00 C ATOM 398 C LYS A 28 2.119 4.677 -8.247 1.00 0.00 C ATOM 399 O LYS A 28 1.069 4.930 -8.846 1.00 0.00 O ATOM 400 CB LYS A 28 3.109 4.158 -10.519 1.00 0.00 C ATOM 401 CG LYS A 28 2.940 5.505 -11.209 1.00 0.00 C ATOM 402 CD LYS A 28 2.812 5.351 -12.717 1.00 0.00 C ATOM 403 CE LYS A 28 2.734 6.702 -13.410 1.00 0.00 C ATOM 404 NZ LYS A 28 2.671 6.567 -14.892 1.00 0.00 N ATOM 0 H LYS A 28 4.888 3.140 -8.090 1.00 0.00 H new ATOM 0 HA LYS A 28 4.124 5.051 -8.849 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.928 3.618 -10.993 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.206 3.566 -10.672 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.055 6.006 -10.818 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.794 6.142 -10.979 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.666 4.793 -13.101 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.920 4.769 -12.950 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.854 7.240 -13.057 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.604 7.300 -13.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.619 7.511 -15.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.523 6.077 -15.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.827 6.019 -15.155 1.00 0.00 H new ATOM 418 N PHE A 29 2.239 4.775 -6.927 1.00 0.00 N ATOM 419 CA PHE A 29 1.140 5.203 -6.061 1.00 0.00 C ATOM 420 C PHE A 29 1.589 6.429 -5.276 1.00 0.00 C ATOM 421 O PHE A 29 2.771 6.565 -4.964 1.00 0.00 O ATOM 422 CB PHE A 29 0.685 4.103 -5.090 1.00 0.00 C ATOM 423 CG PHE A 29 -0.138 3.012 -5.722 1.00 0.00 C ATOM 424 CD1 PHE A 29 0.444 2.065 -6.547 1.00 0.00 C ATOM 425 CD2 PHE A 29 -1.498 2.926 -5.469 1.00 0.00 C ATOM 426 CE1 PHE A 29 -0.315 1.057 -7.112 1.00 0.00 C ATOM 427 CE2 PHE A 29 -2.261 1.919 -6.028 1.00 0.00 C ATOM 428 CZ PHE A 29 -1.669 0.984 -6.851 1.00 0.00 C ATOM 0 H PHE A 29 3.100 4.560 -6.425 1.00 0.00 H new ATOM 0 HA PHE A 29 0.284 5.436 -6.695 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.566 3.656 -4.630 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.104 4.561 -4.289 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.503 2.114 -6.752 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.968 3.656 -4.826 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.151 0.327 -7.757 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.320 1.864 -5.821 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.263 0.196 -7.290 1.00 0.00 H new ATOM 438 N SER A 30 0.657 7.325 -4.999 1.00 0.00 N ATOM 439 CA SER A 30 0.956 8.564 -4.291 1.00 0.00 C ATOM 440 C SER A 30 1.448 8.331 -2.861 1.00 0.00 C ATOM 441 O SER A 30 2.425 8.948 -2.433 1.00 0.00 O ATOM 442 CB SER A 30 -0.287 9.451 -4.291 1.00 0.00 C ATOM 443 OG SER A 30 -0.852 9.500 -5.591 1.00 0.00 O ATOM 0 H SER A 30 -0.324 7.218 -5.256 1.00 0.00 H new ATOM 0 HA SER A 30 1.773 9.057 -4.817 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.019 9.064 -3.582 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.025 10.457 -3.962 1.00 0.00 H new ATOM 0 HG SER A 30 -1.764 9.856 -5.538 1.00 0.00 H new ATOM 449 N ASP A 31 0.778 7.458 -2.120 1.00 0.00 N ATOM 450 CA ASP A 31 1.174 7.190 -0.736 1.00 0.00 C ATOM 451 C ASP A 31 0.733 5.806 -0.278 1.00 0.00 C ATOM 452 O ASP A 31 -0.251 5.257 -0.779 1.00 0.00 O ATOM 453 CB ASP A 31 0.592 8.252 0.206 1.00 0.00 C ATOM 454 CG ASP A 31 0.984 8.014 1.653 1.00 0.00 C ATOM 455 OD1 ASP A 31 2.198 7.928 1.940 1.00 0.00 O ATOM 456 OD2 ASP A 31 0.086 7.893 2.514 1.00 0.00 O ATOM 0 H ASP A 31 -0.031 6.928 -2.444 1.00 0.00 H new ATOM 0 HA ASP A 31 2.263 7.229 -0.701 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.937 9.238 -0.104 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.495 8.253 0.122 1.00 0.00 H new ATOM 461 N GLY A 32 1.467 5.259 0.683 1.00 0.00 N ATOM 462 CA GLY A 32 1.157 3.954 1.225 1.00 0.00 C ATOM 463 C GLY A 32 0.864 4.015 2.707 1.00 0.00 C ATOM 464 O GLY A 32 1.496 4.776 3.445 1.00 0.00 O ATOM 0 H GLY A 32 2.283 5.706 1.101 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.296 3.538 0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.994 3.279 1.048 1.00 0.00 H new ATOM 468 N HIS A 33 -0.098 3.225 3.151 1.00 0.00 N ATOM 469 CA HIS A 33 -0.477 3.210 4.553 1.00 0.00 C ATOM 470 C HIS A 33 -0.877 1.812 5.002 1.00 0.00 C ATOM 471 O HIS A 33 -1.592 1.101 4.299 1.00 0.00 O ATOM 472 CB HIS A 33 -1.628 4.195 4.798 1.00 0.00 C ATOM 473 CG HIS A 33 -2.896 3.855 4.063 1.00 0.00 C ATOM 474 ND1 HIS A 33 -3.871 3.031 4.587 1.00 0.00 N ATOM 475 CD2 HIS A 33 -3.332 4.207 2.827 1.00 0.00 C ATOM 476 CE1 HIS A 33 -4.847 2.894 3.709 1.00 0.00 C ATOM 477 NE2 HIS A 33 -4.546 3.597 2.637 1.00 0.00 N ATOM 0 H HIS A 33 -0.631 2.586 2.561 1.00 0.00 H new ATOM 0 HA HIS A 33 0.388 3.517 5.141 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.839 4.231 5.867 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.306 5.194 4.502 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -3.842 2.596 5.509 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.819 4.847 2.125 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.742 2.305 3.847 1.00 0.00 H new ATOM 485 N CYS A 34 -0.423 1.433 6.180 1.00 0.00 N ATOM 486 CA CYS A 34 -0.742 0.127 6.736 1.00 0.00 C ATOM 487 C CYS A 34 -2.219 0.075 7.122 1.00 0.00 C ATOM 488 O CYS A 34 -2.751 1.035 7.683 1.00 0.00 O ATOM 489 CB CYS A 34 0.126 -0.155 7.964 1.00 0.00 C ATOM 490 SG CYS A 34 1.912 0.139 7.720 1.00 0.00 S ATOM 0 H CYS A 34 0.170 2.011 6.775 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.540 -0.634 5.982 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.222 0.468 8.788 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.020 -1.193 8.265 1.00 0.00 H new ATOM 495 N SER A 35 -2.884 -1.028 6.811 1.00 0.00 N ATOM 496 CA SER A 35 -4.297 -1.174 7.130 1.00 0.00 C ATOM 497 C SER A 35 -4.496 -1.615 8.580 1.00 0.00 C ATOM 498 O SER A 35 -3.538 -1.949 9.278 1.00 0.00 O ATOM 499 CB SER A 35 -4.966 -2.166 6.179 1.00 0.00 C ATOM 500 OG SER A 35 -4.206 -3.353 6.060 1.00 0.00 O ATOM 0 H SER A 35 -2.470 -1.832 6.340 1.00 0.00 H new ATOM 0 HA SER A 35 -4.766 -0.198 7.005 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.965 -2.406 6.543 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.086 -1.708 5.197 1.00 0.00 H new ATOM 0 HG SER A 35 -3.414 -3.180 5.510 1.00 0.00 H new ATOM 506 N LYS A 36 -5.745 -1.603 9.023 1.00 0.00 N ATOM 507 CA LYS A 36 -6.087 -1.992 10.385 1.00 0.00 C ATOM 508 C LYS A 36 -6.367 -3.492 10.484 1.00 0.00 C ATOM 509 O LYS A 36 -6.140 -4.100 11.525 1.00 0.00 O ATOM 510 CB LYS A 36 -7.308 -1.196 10.862 1.00 0.00 C ATOM 511 CG LYS A 36 -7.893 -1.695 12.176 1.00 0.00 C ATOM 512 CD LYS A 36 -9.067 -0.842 12.637 1.00 0.00 C ATOM 513 CE LYS A 36 -8.633 0.576 12.982 1.00 0.00 C ATOM 514 NZ LYS A 36 -9.768 1.401 13.481 1.00 0.00 N ATOM 0 H LYS A 36 -6.545 -1.326 8.454 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.234 -1.769 11.025 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.026 -0.149 10.975 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.079 -1.237 10.093 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.219 -2.728 12.058 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.118 -1.691 12.943 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.823 -0.810 11.853 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.531 -1.303 13.509 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.850 0.541 13.739 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.202 1.048 12.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.429 2.359 13.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.505 1.456 12.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.163 0.965 14.338 1.00 0.00 H new ATOM 528 N ILE A 37 -6.890 -4.066 9.405 1.00 0.00 N ATOM 529 CA ILE A 37 -7.241 -5.487 9.373 1.00 0.00 C ATOM 530 C ILE A 37 -6.004 -6.390 9.437 1.00 0.00 C ATOM 531 O ILE A 37 -5.391 -6.555 10.485 1.00 0.00 O ATOM 532 CB ILE A 37 -8.033 -5.844 8.097 1.00 0.00 C ATOM 533 CG1 ILE A 37 -8.958 -4.701 7.678 1.00 0.00 C ATOM 534 CG2 ILE A 37 -8.842 -7.118 8.318 1.00 0.00 C ATOM 535 CD1 ILE A 37 -9.529 -4.880 6.286 1.00 0.00 C ATOM 0 H ILE A 37 -7.082 -3.568 8.536 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.858 -5.661 10.255 1.00 0.00 H new ATOM 0 HB ILE A 37 -7.316 -6.009 7.293 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.777 -4.623 8.393 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -8.407 -3.761 7.721 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -9.396 -7.359 7.411 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -8.168 -7.940 8.561 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.541 -6.967 9.141 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.177 -4.037 6.047 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.715 -4.929 5.562 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.106 -5.804 6.246 1.00 0.00 H new ATOM 547 N LEU A 38 -5.659 -6.990 8.296 1.00 0.00 N ATOM 548 CA LEU A 38 -4.515 -7.897 8.205 1.00 0.00 C ATOM 549 C LEU A 38 -3.198 -7.132 8.267 1.00 0.00 C ATOM 550 O LEU A 38 -2.119 -7.707 8.131 1.00 0.00 O ATOM 551 CB LEU A 38 -4.585 -8.691 6.903 1.00 0.00 C ATOM 552 CG LEU A 38 -3.627 -9.876 6.827 1.00 0.00 C ATOM 553 CD1 LEU A 38 -3.939 -10.890 7.918 1.00 0.00 C ATOM 554 CD2 LEU A 38 -3.688 -10.531 5.457 1.00 0.00 C ATOM 0 H LEU A 38 -6.160 -6.862 7.417 1.00 0.00 H new ATOM 0 HA LEU A 38 -4.556 -8.579 9.055 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -5.604 -9.056 6.770 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.376 -8.018 6.071 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.614 -9.504 6.983 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.245 -11.727 7.846 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.837 -10.417 8.895 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.959 -11.254 7.796 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.997 -11.373 5.425 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.701 -10.886 5.268 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.410 -9.804 4.694 1.00 0.00 H new ATOM 566 N ARG A 39 -3.312 -5.832 8.472 1.00 0.00 N ATOM 567 CA ARG A 39 -2.167 -4.945 8.564 1.00 0.00 C ATOM 568 C ARG A 39 -1.382 -4.937 7.250 1.00 0.00 C ATOM 569 O ARG A 39 -0.167 -4.771 7.233 1.00 0.00 O ATOM 570 CB ARG A 39 -1.274 -5.355 9.742 1.00 0.00 C ATOM 571 CG ARG A 39 -0.315 -4.271 10.190 1.00 0.00 C ATOM 572 CD ARG A 39 -1.053 -3.059 10.729 1.00 0.00 C ATOM 573 NE ARG A 39 -0.140 -1.948 10.994 1.00 0.00 N ATOM 574 CZ ARG A 39 -0.512 -0.782 11.515 1.00 0.00 C ATOM 575 NH1 ARG A 39 -1.790 -0.561 11.807 1.00 0.00 N ATOM 576 NH2 ARG A 39 0.393 0.169 11.728 1.00 0.00 N ATOM 0 H ARG A 39 -4.209 -5.359 8.580 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.523 -3.930 8.743 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.906 -5.638 10.584 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.702 -6.240 9.461 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.348 -4.666 10.960 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.314 -3.972 9.351 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.811 -2.745 10.011 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.575 -3.329 11.647 1.00 0.00 H new ATOM 0 HE ARG A 39 0.846 -2.075 10.765 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.486 -1.286 11.632 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.075 0.333 12.207 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.371 0.004 11.492 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.109 1.063 12.127 1.00 0.00 H new ATOM 590 N ARG A 40 -2.097 -5.100 6.145 1.00 0.00 N ATOM 591 CA ARG A 40 -1.482 -5.087 4.822 1.00 0.00 C ATOM 592 C ARG A 40 -1.130 -3.664 4.405 1.00 0.00 C ATOM 593 O ARG A 40 -1.769 -2.707 4.846 1.00 0.00 O ATOM 594 CB ARG A 40 -2.420 -5.692 3.779 1.00 0.00 C ATOM 595 CG ARG A 40 -2.424 -7.206 3.757 1.00 0.00 C ATOM 596 CD ARG A 40 -3.309 -7.736 2.639 1.00 0.00 C ATOM 597 NE ARG A 40 -3.150 -9.176 2.454 1.00 0.00 N ATOM 598 CZ ARG A 40 -2.063 -9.745 1.916 1.00 0.00 C ATOM 599 NH1 ARG A 40 -1.100 -8.989 1.392 1.00 0.00 N ATOM 600 NH2 ARG A 40 -1.956 -11.070 1.873 1.00 0.00 N ATOM 0 H ARG A 40 -3.107 -5.243 6.138 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.572 -5.685 4.878 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.434 -5.339 3.969 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.135 -5.326 2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.406 -7.573 3.624 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.778 -7.586 4.716 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.352 -7.512 2.864 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.066 -7.222 1.709 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.912 -9.785 2.752 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.188 -7.973 1.399 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.274 -9.426 0.983 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.702 -11.654 2.250 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.128 -11.502 1.463 1.00 0.00 H new ATOM 614 N CYS A 41 -0.132 -3.534 3.544 1.00 0.00 N ATOM 615 CA CYS A 41 0.284 -2.232 3.042 1.00 0.00 C ATOM 616 C CYS A 41 -0.678 -1.763 1.959 1.00 0.00 C ATOM 617 O CYS A 41 -0.676 -2.297 0.853 1.00 0.00 O ATOM 618 CB CYS A 41 1.704 -2.314 2.479 1.00 0.00 C ATOM 619 SG CYS A 41 2.172 -0.920 1.405 1.00 0.00 S ATOM 0 H CYS A 41 0.407 -4.318 3.177 1.00 0.00 H new ATOM 0 HA CYS A 41 0.272 -1.516 3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.408 -2.369 3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.804 -3.241 1.914 1.00 0.00 H new ATOM 624 N LEU A 42 -1.499 -0.776 2.281 1.00 0.00 N ATOM 625 CA LEU A 42 -2.466 -0.245 1.331 1.00 0.00 C ATOM 626 C LEU A 42 -1.907 0.964 0.605 1.00 0.00 C ATOM 627 O LEU A 42 -1.574 1.972 1.230 1.00 0.00 O ATOM 628 CB LEU A 42 -3.761 0.153 2.046 1.00 0.00 C ATOM 629 CG LEU A 42 -4.828 -0.939 2.151 1.00 0.00 C ATOM 630 CD1 LEU A 42 -4.295 -2.148 2.899 1.00 0.00 C ATOM 631 CD2 LEU A 42 -6.074 -0.400 2.835 1.00 0.00 C ATOM 0 H LEU A 42 -1.516 -0.325 3.196 1.00 0.00 H new ATOM 0 HA LEU A 42 -2.678 -1.030 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.510 0.487 3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.193 1.008 1.525 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.092 -1.253 1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.072 -2.910 2.960 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.432 -2.552 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.998 -1.852 3.905 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.823 -1.189 2.902 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.819 -0.056 3.837 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.475 0.433 2.257 1.00 0.00 H new ATOM 643 N CYS A 43 -1.839 0.877 -0.708 1.00 0.00 N ATOM 644 CA CYS A 43 -1.357 1.979 -1.511 1.00 0.00 C ATOM 645 C CYS A 43 -2.542 2.781 -2.016 1.00 0.00 C ATOM 646 O CYS A 43 -3.539 2.213 -2.471 1.00 0.00 O ATOM 647 CB CYS A 43 -0.512 1.472 -2.677 1.00 0.00 C ATOM 648 SG CYS A 43 1.001 0.598 -2.169 1.00 0.00 S ATOM 0 H CYS A 43 -2.113 0.052 -1.241 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.722 2.619 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.118 0.803 -3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.237 2.317 -3.308 1.00 0.00 H new ATOM 653 N THR A 44 -2.449 4.092 -1.913 1.00 0.00 N ATOM 654 CA THR A 44 -3.527 4.962 -2.337 1.00 0.00 C ATOM 655 C THR A 44 -3.030 6.057 -3.267 1.00 0.00 C ATOM 656 O THR A 44 -1.942 6.604 -3.078 1.00 0.00 O ATOM 657 CB THR A 44 -4.231 5.598 -1.124 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.283 5.823 -0.070 1.00 0.00 O ATOM 659 CG2 THR A 44 -5.358 4.710 -0.621 1.00 0.00 C ATOM 0 H THR A 44 -1.635 4.579 -1.538 1.00 0.00 H new ATOM 0 HA THR A 44 -4.240 4.343 -2.881 1.00 0.00 H new ATOM 0 HB THR A 44 -4.658 6.550 -1.438 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.737 6.229 0.698 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.839 5.182 0.236 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.091 4.567 -1.415 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.954 3.743 -0.323 1.00 0.00 H new ATOM 667 N LYS A 45 -3.840 6.367 -4.266 1.00 0.00 N ATOM 668 CA LYS A 45 -3.517 7.400 -5.236 1.00 0.00 C ATOM 669 C LYS A 45 -4.781 7.853 -5.941 1.00 0.00 C ATOM 670 O LYS A 45 -5.769 7.121 -5.979 1.00 0.00 O ATOM 671 CB LYS A 45 -2.494 6.902 -6.262 1.00 0.00 C ATOM 672 CG LYS A 45 -2.978 5.753 -7.132 1.00 0.00 C ATOM 673 CD LYS A 45 -1.895 5.328 -8.106 1.00 0.00 C ATOM 674 CE LYS A 45 -2.298 4.110 -8.917 1.00 0.00 C ATOM 675 NZ LYS A 45 -1.151 3.569 -9.696 1.00 0.00 N ATOM 0 H LYS A 45 -4.738 5.911 -4.427 1.00 0.00 H new ATOM 0 HA LYS A 45 -3.074 8.241 -4.703 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.211 7.734 -6.907 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.594 6.587 -5.734 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.262 4.909 -6.504 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.870 6.056 -7.681 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.672 6.154 -8.781 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.980 5.109 -7.556 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.682 3.338 -8.250 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.108 4.376 -9.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.144 2.531 -9.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.245 3.850 -10.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.261 3.947 -9.312 1.00 0.00 H new ATOM 689 N GLU A 46 -4.752 9.051 -6.484 1.00 0.00 N ATOM 690 CA GLU A 46 -5.897 9.598 -7.182 1.00 0.00 C ATOM 691 C GLU A 46 -6.014 8.991 -8.578 1.00 0.00 C ATOM 692 O GLU A 46 -5.009 8.665 -9.216 1.00 0.00 O ATOM 693 CB GLU A 46 -5.810 11.130 -7.263 1.00 0.00 C ATOM 694 CG GLU A 46 -4.477 11.669 -7.777 1.00 0.00 C ATOM 695 CD GLU A 46 -3.451 11.893 -6.675 1.00 0.00 C ATOM 696 OE1 GLU A 46 -3.014 10.904 -6.045 1.00 0.00 O ATOM 697 OE2 GLU A 46 -3.083 13.060 -6.439 1.00 0.00 O ATOM 0 H GLU A 46 -3.941 9.670 -6.455 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.793 9.340 -6.618 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.607 11.491 -7.913 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.995 11.543 -6.272 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.068 10.971 -8.507 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -4.651 12.610 -8.298 1.00 0.00 H new ATOM 704 N CYS A 47 -7.246 8.830 -9.032 1.00 0.00 N ATOM 705 CA CYS A 47 -7.530 8.259 -10.338 1.00 0.00 C ATOM 706 C CYS A 47 -8.971 8.568 -10.717 1.00 0.00 C ATOM 707 O CYS A 47 -9.736 8.968 -9.810 1.00 0.00 O ATOM 708 CB CYS A 47 -7.301 6.745 -10.333 1.00 0.00 C ATOM 709 SG CYS A 47 -8.353 5.830 -9.157 1.00 0.00 S ATOM 710 OXT CYS A 47 -9.327 8.419 -11.900 1.00 0.00 O ATOM 0 H CYS A 47 -8.079 9.092 -8.504 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.854 8.700 -11.071 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.478 6.359 -11.337 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.255 6.548 -10.096 1.00 0.00 H new