USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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= -0.609 K(o=0.56,f=-0.73) USER MOD Set 1.2: A 44 THR OG1 : rot 52:sc= 1.17 USER MOD Set 2.1: A 9 THR OG1 : rot 47:sc= 1.45 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -159:sc= 1.27 (180deg=-0.283) USER MOD Single : A 1 ALA N :NH3+ 172:sc= 0 (180deg=-0.0559) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -9:sc= 0.83 USER MOD Single : A 16 ASN : amide:sc= 0.389 K(o=0.39,f=-8.2!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= -0.633! (180deg=-0.633!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -153:sc= 1.21 (180deg=0.0205) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0681 USER MOD Single : A 35 SER OG : rot -73:sc= 0.822 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 137:sc= 1.22 (180deg=0.0399) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.223 10.906 -6.777 1.00 0.00 N ATOM 2 CA ALA A 1 -10.875 11.340 -7.199 1.00 0.00 C ATOM 3 C ALA A 1 -9.808 10.721 -6.299 1.00 0.00 C ATOM 4 O ALA A 1 -8.868 11.391 -5.875 1.00 0.00 O ATOM 5 CB ALA A 1 -10.780 12.859 -7.177 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.941 11.438 -7.309 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.335 9.889 -6.966 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.343 11.085 -5.759 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.702 10.997 -8.219 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.782 13.166 -7.490 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.519 13.280 -7.859 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.971 13.221 -6.167 1.00 0.00 H new ATOM 13 N THR A 2 -9.962 9.436 -6.003 1.00 0.00 N ATOM 14 CA THR A 2 -9.017 8.725 -5.156 1.00 0.00 C ATOM 15 C THR A 2 -9.006 7.248 -5.526 1.00 0.00 C ATOM 16 O THR A 2 -10.047 6.591 -5.508 1.00 0.00 O ATOM 17 CB THR A 2 -9.378 8.881 -3.663 1.00 0.00 C ATOM 18 OG1 THR A 2 -9.613 10.263 -3.361 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.262 8.349 -2.774 1.00 0.00 C ATOM 0 H THR A 2 -10.737 8.864 -6.340 1.00 0.00 H new ATOM 0 HA THR A 2 -8.028 9.154 -5.316 1.00 0.00 H new ATOM 0 HB THR A 2 -10.282 8.303 -3.469 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.843 10.356 -2.413 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.541 8.471 -1.727 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.101 7.292 -2.986 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.344 8.903 -2.971 1.00 0.00 H new ATOM 27 N CYS A 3 -7.840 6.738 -5.878 1.00 0.00 N ATOM 28 CA CYS A 3 -7.705 5.346 -6.271 1.00 0.00 C ATOM 29 C CYS A 3 -6.896 4.560 -5.248 1.00 0.00 C ATOM 30 O CYS A 3 -5.877 5.038 -4.743 1.00 0.00 O ATOM 31 CB CYS A 3 -7.063 5.251 -7.657 1.00 0.00 C ATOM 32 SG CYS A 3 -8.185 5.696 -9.022 1.00 0.00 S ATOM 0 H CYS A 3 -6.969 7.269 -5.900 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.701 4.905 -6.314 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.191 5.905 -7.688 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.704 4.233 -7.812 1.00 0.00 H new ATOM 37 N LYS A 4 -7.359 3.350 -4.951 1.00 0.00 N ATOM 38 CA LYS A 4 -6.691 2.478 -3.996 1.00 0.00 C ATOM 39 C LYS A 4 -6.373 1.142 -4.641 1.00 0.00 C ATOM 40 O LYS A 4 -7.216 0.559 -5.320 1.00 0.00 O ATOM 41 CB LYS A 4 -7.568 2.239 -2.763 1.00 0.00 C ATOM 42 CG LYS A 4 -7.938 3.504 -2.011 1.00 0.00 C ATOM 43 CD LYS A 4 -8.628 3.189 -0.694 1.00 0.00 C ATOM 44 CE LYS A 4 -9.973 2.512 -0.916 1.00 0.00 C ATOM 45 NZ LYS A 4 -10.692 2.256 0.364 1.00 0.00 N ATOM 0 H LYS A 4 -8.202 2.950 -5.363 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.769 2.969 -3.686 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.482 1.733 -3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.046 1.565 -2.084 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.040 4.091 -1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.594 4.117 -2.629 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.989 2.542 -0.093 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.772 4.110 -0.128 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.591 3.138 -1.559 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.821 1.569 -1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.602 1.794 0.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.115 1.637 0.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.861 3.158 0.853 1.00 0.00 H new ATOM 59 N ALA A 5 -5.163 0.665 -4.418 1.00 0.00 N ATOM 60 CA ALA A 5 -4.720 -0.607 -4.965 1.00 0.00 C ATOM 61 C ALA A 5 -3.505 -1.100 -4.202 1.00 0.00 C ATOM 62 O ALA A 5 -2.626 -0.312 -3.864 1.00 0.00 O ATOM 63 CB ALA A 5 -4.394 -0.471 -6.447 1.00 0.00 C ATOM 0 H ALA A 5 -4.461 1.145 -3.855 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.526 -1.333 -4.859 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.064 -1.434 -6.837 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.283 -0.146 -6.987 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.601 0.265 -6.579 1.00 0.00 H new ATOM 69 N GLU A 6 -3.463 -2.394 -3.927 1.00 0.00 N ATOM 70 CA GLU A 6 -2.351 -2.987 -3.204 1.00 0.00 C ATOM 71 C GLU A 6 -1.085 -2.852 -4.032 1.00 0.00 C ATOM 72 O GLU A 6 -1.133 -2.966 -5.259 1.00 0.00 O ATOM 73 CB GLU A 6 -2.636 -4.460 -2.916 1.00 0.00 C ATOM 74 CG GLU A 6 -4.085 -4.721 -2.542 1.00 0.00 C ATOM 75 CD GLU A 6 -4.479 -6.173 -2.692 1.00 0.00 C ATOM 76 OE1 GLU A 6 -3.862 -7.034 -2.030 1.00 0.00 O ATOM 77 OE2 GLU A 6 -5.427 -6.457 -3.450 1.00 0.00 O ATOM 0 H GLU A 6 -4.191 -3.056 -4.196 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.219 -2.468 -2.255 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.381 -5.052 -3.795 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.991 -4.798 -2.105 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.251 -4.410 -1.511 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.733 -4.107 -3.168 1.00 0.00 H new ATOM 84 N CYS A 7 0.031 -2.589 -3.373 1.00 0.00 N ATOM 85 CA CYS A 7 1.298 -2.428 -4.082 1.00 0.00 C ATOM 86 C CYS A 7 1.604 -3.675 -4.908 1.00 0.00 C ATOM 87 O CYS A 7 1.593 -4.791 -4.389 1.00 0.00 O ATOM 88 CB CYS A 7 2.455 -2.150 -3.116 1.00 0.00 C ATOM 89 SG CYS A 7 4.036 -1.796 -3.963 1.00 0.00 S ATOM 0 H CYS A 7 0.091 -2.483 -2.360 1.00 0.00 H new ATOM 0 HA CYS A 7 1.197 -1.568 -4.744 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.194 -1.303 -2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.587 -3.011 -2.461 1.00 0.00 H new ATOM 94 N PRO A 8 1.862 -3.495 -6.217 1.00 0.00 N ATOM 95 CA PRO A 8 2.154 -4.601 -7.136 1.00 0.00 C ATOM 96 C PRO A 8 3.300 -5.481 -6.648 1.00 0.00 C ATOM 97 O PRO A 8 3.260 -6.701 -6.780 1.00 0.00 O ATOM 98 CB PRO A 8 2.542 -3.893 -8.436 1.00 0.00 C ATOM 99 CG PRO A 8 1.871 -2.567 -8.360 1.00 0.00 C ATOM 100 CD PRO A 8 1.865 -2.192 -6.905 1.00 0.00 C ATOM 0 HA PRO A 8 1.304 -5.275 -7.238 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.623 -3.785 -8.520 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.209 -4.456 -9.308 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.405 -1.824 -8.953 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.856 -2.620 -8.754 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.740 -1.599 -6.639 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.988 -1.599 -6.646 1.00 0.00 H new ATOM 108 N THR A 9 4.320 -4.856 -6.079 1.00 0.00 N ATOM 109 CA THR A 9 5.463 -5.592 -5.571 1.00 0.00 C ATOM 110 C THR A 9 5.345 -5.818 -4.067 1.00 0.00 C ATOM 111 O THR A 9 6.307 -5.623 -3.325 1.00 0.00 O ATOM 112 CB THR A 9 6.785 -4.866 -5.888 1.00 0.00 C ATOM 113 OG1 THR A 9 6.707 -3.484 -5.498 1.00 0.00 O ATOM 114 CG2 THR A 9 7.111 -4.960 -7.371 1.00 0.00 C ATOM 0 H THR A 9 4.378 -3.845 -5.959 1.00 0.00 H new ATOM 0 HA THR A 9 5.471 -6.560 -6.073 1.00 0.00 H new ATOM 0 HB THR A 9 7.579 -5.353 -5.322 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.331 -3.420 -4.595 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.048 -4.441 -7.571 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.209 -6.007 -7.656 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.310 -4.499 -7.949 1.00 0.00 H new ATOM 122 N TRP A 10 4.165 -6.227 -3.623 1.00 0.00 N ATOM 123 CA TRP A 10 3.934 -6.477 -2.212 1.00 0.00 C ATOM 124 C TRP A 10 3.236 -7.816 -2.021 1.00 0.00 C ATOM 125 O TRP A 10 2.153 -8.040 -2.554 1.00 0.00 O ATOM 126 CB TRP A 10 3.081 -5.363 -1.599 1.00 0.00 C ATOM 127 CG TRP A 10 3.099 -5.359 -0.101 1.00 0.00 C ATOM 128 CD1 TRP A 10 2.197 -5.953 0.736 1.00 0.00 C ATOM 129 CD2 TRP A 10 4.058 -4.705 0.738 1.00 0.00 C ATOM 130 NE1 TRP A 10 2.558 -5.734 2.046 1.00 0.00 N ATOM 131 CE2 TRP A 10 3.695 -4.965 2.073 1.00 0.00 C ATOM 132 CE3 TRP A 10 5.195 -3.933 0.487 1.00 0.00 C ATOM 133 CZ2 TRP A 10 4.432 -4.475 3.152 1.00 0.00 C ATOM 134 CZ3 TRP A 10 5.919 -3.447 1.557 1.00 0.00 C ATOM 135 CH2 TRP A 10 5.536 -3.721 2.873 1.00 0.00 C ATOM 0 H TRP A 10 3.355 -6.392 -4.221 1.00 0.00 H new ATOM 0 HA TRP A 10 4.900 -6.500 -1.708 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.438 -4.400 -1.962 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.052 -5.472 -1.943 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.329 -6.512 0.417 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.061 -6.086 2.864 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.502 -3.720 -0.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.140 -4.684 4.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.797 -2.845 1.374 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.126 -3.328 3.687 1.00 0.00 H new ATOM 146 N ASP A 11 3.860 -8.689 -1.248 1.00 0.00 N ATOM 147 CA ASP A 11 3.307 -10.008 -0.965 1.00 0.00 C ATOM 148 C ASP A 11 3.735 -10.422 0.436 1.00 0.00 C ATOM 149 O ASP A 11 4.420 -11.425 0.635 1.00 0.00 O ATOM 150 CB ASP A 11 3.783 -11.037 -1.998 1.00 0.00 C ATOM 151 CG ASP A 11 2.873 -12.254 -2.077 1.00 0.00 C ATOM 152 OD1 ASP A 11 2.622 -12.888 -1.031 1.00 0.00 O ATOM 153 OD2 ASP A 11 2.414 -12.576 -3.193 1.00 0.00 O ATOM 0 H ASP A 11 4.758 -8.508 -0.800 1.00 0.00 H new ATOM 0 HA ASP A 11 2.219 -9.965 -1.024 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.836 -10.564 -2.978 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.793 -11.359 -1.745 1.00 0.00 H new ATOM 158 N SER A 12 3.355 -9.606 1.408 1.00 0.00 N ATOM 159 CA SER A 12 3.706 -9.843 2.800 1.00 0.00 C ATOM 160 C SER A 12 2.777 -9.059 3.718 1.00 0.00 C ATOM 161 O SER A 12 2.018 -8.198 3.266 1.00 0.00 O ATOM 162 CB SER A 12 5.160 -9.430 3.069 1.00 0.00 C ATOM 163 OG SER A 12 6.071 -10.182 2.286 1.00 0.00 O ATOM 0 H SER A 12 2.798 -8.765 1.255 1.00 0.00 H new ATOM 0 HA SER A 12 3.598 -10.909 3.001 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.283 -8.369 2.852 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.388 -9.568 4.126 1.00 0.00 H new ATOM 0 HG SER A 12 5.594 -10.912 1.840 1.00 0.00 H new ATOM 169 N VAL A 13 2.849 -9.352 5.006 1.00 0.00 N ATOM 170 CA VAL A 13 2.030 -8.669 5.991 1.00 0.00 C ATOM 171 C VAL A 13 2.632 -7.299 6.296 1.00 0.00 C ATOM 172 O VAL A 13 3.813 -7.188 6.623 1.00 0.00 O ATOM 173 CB VAL A 13 1.929 -9.497 7.293 1.00 0.00 C ATOM 174 CG1 VAL A 13 1.104 -8.773 8.344 1.00 0.00 C ATOM 175 CG2 VAL A 13 1.341 -10.871 7.006 1.00 0.00 C ATOM 0 H VAL A 13 3.470 -10.062 5.394 1.00 0.00 H new ATOM 0 HA VAL A 13 1.027 -8.547 5.583 1.00 0.00 H new ATOM 0 HB VAL A 13 2.937 -9.624 7.688 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.052 -9.381 9.247 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.571 -7.816 8.577 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.097 -8.603 7.962 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.277 -11.440 7.933 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.344 -10.758 6.580 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.980 -11.400 6.299 1.00 0.00 H new ATOM 185 N CYS A 14 1.818 -6.264 6.170 1.00 0.00 N ATOM 186 CA CYS A 14 2.260 -4.901 6.417 1.00 0.00 C ATOM 187 C CYS A 14 2.440 -4.673 7.914 1.00 0.00 C ATOM 188 O CYS A 14 1.485 -4.765 8.684 1.00 0.00 O ATOM 189 CB CYS A 14 1.229 -3.919 5.852 1.00 0.00 C ATOM 190 SG CYS A 14 1.886 -2.272 5.432 1.00 0.00 S ATOM 0 H CYS A 14 0.839 -6.343 5.896 1.00 0.00 H new ATOM 0 HA CYS A 14 3.218 -4.737 5.923 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.785 -4.356 4.957 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.426 -3.799 6.580 1.00 0.00 H new ATOM 195 N ILE A 15 3.660 -4.387 8.328 1.00 0.00 N ATOM 196 CA ILE A 15 3.940 -4.163 9.737 1.00 0.00 C ATOM 197 C ILE A 15 3.979 -2.671 10.042 1.00 0.00 C ATOM 198 O ILE A 15 3.280 -2.188 10.935 1.00 0.00 O ATOM 199 CB ILE A 15 5.281 -4.807 10.154 1.00 0.00 C ATOM 200 CG1 ILE A 15 5.283 -6.300 9.807 1.00 0.00 C ATOM 201 CG2 ILE A 15 5.532 -4.604 11.643 1.00 0.00 C ATOM 202 CD1 ILE A 15 6.604 -6.989 10.077 1.00 0.00 C ATOM 0 H ILE A 15 4.470 -4.304 7.714 1.00 0.00 H new ATOM 0 HA ILE A 15 3.138 -4.630 10.308 1.00 0.00 H new ATOM 0 HB ILE A 15 6.086 -4.321 9.603 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.501 -6.798 10.380 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.031 -6.419 8.753 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.481 -5.064 11.918 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.569 -3.537 11.864 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.726 -5.065 12.214 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.527 -8.042 9.807 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.388 -6.518 9.483 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.849 -6.903 11.136 1.00 0.00 H new ATOM 214 N ASN A 16 4.788 -1.948 9.286 1.00 0.00 N ATOM 215 CA ASN A 16 4.921 -0.511 9.463 1.00 0.00 C ATOM 216 C ASN A 16 4.458 0.214 8.203 1.00 0.00 C ATOM 217 O ASN A 16 4.516 -0.341 7.105 1.00 0.00 O ATOM 218 CB ASN A 16 6.378 -0.158 9.798 1.00 0.00 C ATOM 219 CG ASN A 16 6.558 1.276 10.269 1.00 0.00 C ATOM 220 OD1 ASN A 16 6.404 2.225 9.501 1.00 0.00 O ATOM 221 ND2 ASN A 16 6.888 1.443 11.540 1.00 0.00 N ATOM 0 H ASN A 16 5.366 -2.335 8.540 1.00 0.00 H new ATOM 0 HA ASN A 16 4.292 -0.189 10.293 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.739 -0.835 10.572 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.996 -0.323 8.916 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.023 2.383 11.913 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.007 0.632 12.147 1.00 0.00 H new ATOM 228 N LYS A 17 3.989 1.442 8.373 1.00 0.00 N ATOM 229 CA LYS A 17 3.502 2.252 7.264 1.00 0.00 C ATOM 230 C LYS A 17 4.620 2.594 6.273 1.00 0.00 C ATOM 231 O LYS A 17 4.383 2.645 5.068 1.00 0.00 O ATOM 232 CB LYS A 17 2.859 3.536 7.804 1.00 0.00 C ATOM 233 CG LYS A 17 2.410 4.510 6.724 1.00 0.00 C ATOM 234 CD LYS A 17 1.769 5.753 7.323 1.00 0.00 C ATOM 235 CE LYS A 17 1.580 6.849 6.283 1.00 0.00 C ATOM 236 NZ LYS A 17 0.710 6.418 5.156 1.00 0.00 N ATOM 0 H LYS A 17 3.935 1.904 9.281 1.00 0.00 H new ATOM 0 HA LYS A 17 2.756 1.669 6.724 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.998 3.268 8.417 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.572 4.039 8.458 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.266 4.799 6.115 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.699 4.017 6.061 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.803 5.492 7.755 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.391 6.127 8.136 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.144 7.727 6.760 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.553 7.148 5.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.612 7.198 4.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.137 5.597 4.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.228 6.158 5.522 1.00 0.00 H new ATOM 250 N LYS A 18 5.829 2.838 6.788 1.00 0.00 N ATOM 251 CA LYS A 18 6.977 3.195 5.942 1.00 0.00 C ATOM 252 C LYS A 18 7.173 2.214 4.773 1.00 0.00 C ATOM 253 O LYS A 18 7.169 2.643 3.619 1.00 0.00 O ATOM 254 CB LYS A 18 8.259 3.302 6.778 1.00 0.00 C ATOM 255 CG LYS A 18 8.214 4.406 7.824 1.00 0.00 C ATOM 256 CD LYS A 18 9.514 4.487 8.612 1.00 0.00 C ATOM 257 CE LYS A 18 10.689 4.863 7.722 1.00 0.00 C ATOM 258 NZ LYS A 18 11.962 4.948 8.489 1.00 0.00 N ATOM 0 H LYS A 18 6.040 2.795 7.785 1.00 0.00 H new ATOM 0 HA LYS A 18 6.758 4.171 5.508 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.439 2.349 7.275 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.104 3.478 6.112 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.024 5.362 7.336 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.384 4.226 8.508 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.411 5.223 9.409 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.711 3.527 9.089 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.793 4.125 6.927 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.489 5.821 7.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.738 5.206 7.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.872 5.670 9.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.167 4.026 8.925 1.00 0.00 H new ATOM 272 N PRO A 19 7.341 0.892 5.033 1.00 0.00 N ATOM 273 CA PRO A 19 7.522 -0.105 3.963 1.00 0.00 C ATOM 274 C PRO A 19 6.435 -0.009 2.898 1.00 0.00 C ATOM 275 O PRO A 19 6.711 -0.073 1.698 1.00 0.00 O ATOM 276 CB PRO A 19 7.401 -1.438 4.705 1.00 0.00 C ATOM 277 CG PRO A 19 7.861 -1.134 6.083 1.00 0.00 C ATOM 278 CD PRO A 19 7.376 0.259 6.367 1.00 0.00 C ATOM 0 HA PRO A 19 8.466 0.031 3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.374 -1.804 4.700 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.017 -2.209 4.241 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.452 -1.846 6.800 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.947 -1.195 6.157 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.391 0.253 6.834 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.047 0.787 7.044 1.00 0.00 H new ATOM 286 N CYS A 20 5.200 0.151 3.354 1.00 0.00 N ATOM 287 CA CYS A 20 4.057 0.259 2.461 1.00 0.00 C ATOM 288 C CYS A 20 4.157 1.523 1.610 1.00 0.00 C ATOM 289 O CYS A 20 4.054 1.465 0.386 1.00 0.00 O ATOM 290 CB CYS A 20 2.760 0.265 3.276 1.00 0.00 C ATOM 291 SG CYS A 20 1.235 0.267 2.279 1.00 0.00 S ATOM 0 H CYS A 20 4.964 0.209 4.345 1.00 0.00 H new ATOM 0 HA CYS A 20 4.052 -0.602 1.792 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.752 -0.610 3.927 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.757 1.143 3.922 1.00 0.00 H new ATOM 296 N VAL A 21 4.379 2.661 2.263 1.00 0.00 N ATOM 297 CA VAL A 21 4.505 3.939 1.568 1.00 0.00 C ATOM 298 C VAL A 21 5.616 3.885 0.524 1.00 0.00 C ATOM 299 O VAL A 21 5.450 4.377 -0.593 1.00 0.00 O ATOM 300 CB VAL A 21 4.776 5.096 2.554 1.00 0.00 C ATOM 301 CG1 VAL A 21 5.005 6.403 1.814 1.00 0.00 C ATOM 302 CG2 VAL A 21 3.622 5.244 3.528 1.00 0.00 C ATOM 0 H VAL A 21 4.476 2.724 3.276 1.00 0.00 H new ATOM 0 HA VAL A 21 3.555 4.127 1.068 1.00 0.00 H new ATOM 0 HB VAL A 21 5.681 4.856 3.112 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.193 7.200 2.533 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.865 6.301 1.152 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.121 6.647 1.225 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.829 6.064 4.216 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.706 5.456 2.977 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.501 4.319 4.092 1.00 0.00 H new ATOM 312 N ALA A 22 6.737 3.271 0.887 1.00 0.00 N ATOM 313 CA ALA A 22 7.864 3.139 -0.027 1.00 0.00 C ATOM 314 C ALA A 22 7.453 2.340 -1.260 1.00 0.00 C ATOM 315 O ALA A 22 7.724 2.744 -2.394 1.00 0.00 O ATOM 316 CB ALA A 22 9.041 2.475 0.672 1.00 0.00 C ATOM 0 H ALA A 22 6.889 2.857 1.807 1.00 0.00 H new ATOM 0 HA ALA A 22 8.172 4.135 -0.346 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.874 2.384 -0.025 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.346 3.081 1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.747 1.484 1.017 1.00 0.00 H new ATOM 322 N CYS A 23 6.774 1.220 -1.021 1.00 0.00 N ATOM 323 CA CYS A 23 6.293 0.357 -2.095 1.00 0.00 C ATOM 324 C CYS A 23 5.330 1.129 -2.987 1.00 0.00 C ATOM 325 O CYS A 23 5.364 1.027 -4.213 1.00 0.00 O ATOM 326 CB CYS A 23 5.581 -0.864 -1.502 1.00 0.00 C ATOM 327 SG CYS A 23 5.472 -2.305 -2.620 1.00 0.00 S ATOM 0 H CYS A 23 6.544 0.888 -0.085 1.00 0.00 H new ATOM 0 HA CYS A 23 7.143 0.023 -2.690 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.102 -1.165 -0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.573 -0.572 -1.209 1.00 0.00 H new ATOM 332 N CYS A 24 4.470 1.897 -2.353 1.00 0.00 N ATOM 333 CA CYS A 24 3.481 2.690 -3.058 1.00 0.00 C ATOM 334 C CYS A 24 4.120 3.781 -3.910 1.00 0.00 C ATOM 335 O CYS A 24 3.748 3.963 -5.064 1.00 0.00 O ATOM 336 CB CYS A 24 2.510 3.301 -2.054 1.00 0.00 C ATOM 337 SG CYS A 24 1.536 2.053 -1.160 1.00 0.00 S ATOM 0 H CYS A 24 4.435 1.990 -1.338 1.00 0.00 H new ATOM 0 HA CYS A 24 2.943 2.029 -3.737 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.068 3.901 -1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.833 3.977 -2.576 1.00 0.00 H new ATOM 342 N LYS A 25 5.072 4.513 -3.345 1.00 0.00 N ATOM 343 CA LYS A 25 5.727 5.590 -4.078 1.00 0.00 C ATOM 344 C LYS A 25 6.480 5.071 -5.299 1.00 0.00 C ATOM 345 O LYS A 25 6.417 5.682 -6.371 1.00 0.00 O ATOM 346 CB LYS A 25 6.638 6.398 -3.156 1.00 0.00 C ATOM 347 CG LYS A 25 5.852 7.198 -2.130 1.00 0.00 C ATOM 348 CD LYS A 25 6.736 8.135 -1.329 1.00 0.00 C ATOM 349 CE LYS A 25 5.917 8.924 -0.320 1.00 0.00 C ATOM 350 NZ LYS A 25 4.899 9.792 -0.976 1.00 0.00 N ATOM 0 H LYS A 25 5.406 4.383 -2.390 1.00 0.00 H new ATOM 0 HA LYS A 25 4.949 6.257 -4.449 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.322 5.723 -2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.248 7.076 -3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.080 7.776 -2.638 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.343 6.513 -1.451 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.505 7.562 -0.811 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.250 8.821 -2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.419 8.233 0.360 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.583 9.541 0.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.693 10.608 -0.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.265 10.127 -1.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.027 9.247 -1.132 1.00 0.00 H new ATOM 364 N LYS A 26 7.160 3.936 -5.164 1.00 0.00 N ATOM 365 CA LYS A 26 7.870 3.361 -6.304 1.00 0.00 C ATOM 366 C LYS A 26 6.860 2.883 -7.349 1.00 0.00 C ATOM 367 O LYS A 26 7.117 2.953 -8.550 1.00 0.00 O ATOM 368 CB LYS A 26 8.799 2.212 -5.887 1.00 0.00 C ATOM 369 CG LYS A 26 8.139 1.185 -4.990 1.00 0.00 C ATOM 370 CD LYS A 26 8.890 -0.134 -4.967 1.00 0.00 C ATOM 371 CE LYS A 26 8.731 -0.882 -6.280 1.00 0.00 C ATOM 372 NZ LYS A 26 9.132 -2.307 -6.153 1.00 0.00 N ATOM 0 H LYS A 26 7.235 3.405 -4.296 1.00 0.00 H new ATOM 0 HA LYS A 26 8.501 4.139 -6.734 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.169 1.713 -6.783 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.665 2.627 -5.372 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.074 1.580 -3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.118 1.012 -5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 26 9.947 0.050 -4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.521 -0.751 -4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.693 -0.824 -6.608 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.336 -0.401 -7.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.354 -2.690 -7.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.972 -2.378 -5.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.352 -2.851 -5.732 1.00 0.00 H new ATOM 386 N ALA A 27 5.700 2.423 -6.876 1.00 0.00 N ATOM 387 CA ALA A 27 4.630 1.953 -7.756 1.00 0.00 C ATOM 388 C ALA A 27 3.823 3.128 -8.313 1.00 0.00 C ATOM 389 O ALA A 27 2.817 2.938 -9.000 1.00 0.00 O ATOM 390 CB ALA A 27 3.720 0.988 -7.012 1.00 0.00 C ATOM 0 H ALA A 27 5.478 2.366 -5.882 1.00 0.00 H new ATOM 0 HA ALA A 27 5.085 1.428 -8.596 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.929 0.647 -7.679 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.300 0.131 -6.669 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.278 1.493 -6.153 1.00 0.00 H new ATOM 396 N LYS A 28 4.294 4.337 -8.013 1.00 0.00 N ATOM 397 CA LYS A 28 3.676 5.581 -8.467 1.00 0.00 C ATOM 398 C LYS A 28 2.347 5.862 -7.758 1.00 0.00 C ATOM 399 O LYS A 28 1.310 6.050 -8.401 1.00 0.00 O ATOM 400 CB LYS A 28 3.490 5.578 -9.990 1.00 0.00 C ATOM 401 CG LYS A 28 3.575 6.963 -10.613 1.00 0.00 C ATOM 402 CD LYS A 28 4.899 7.636 -10.274 1.00 0.00 C ATOM 403 CE LYS A 28 6.087 6.799 -10.730 1.00 0.00 C ATOM 404 NZ LYS A 28 7.372 7.314 -10.186 1.00 0.00 N ATOM 0 H LYS A 28 5.126 4.482 -7.441 1.00 0.00 H new ATOM 0 HA LYS A 28 4.358 6.389 -8.203 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.249 4.938 -10.440 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.521 5.139 -10.229 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.469 6.886 -11.695 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.749 7.578 -10.255 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.941 8.617 -10.748 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.960 7.799 -9.198 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.946 5.766 -10.412 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.130 6.794 -11.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.155 6.716 -10.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.520 8.291 -10.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.341 7.295 -9.147 1.00 0.00 H new ATOM 418 N PHE A 29 2.402 5.918 -6.433 1.00 0.00 N ATOM 419 CA PHE A 29 1.239 6.215 -5.602 1.00 0.00 C ATOM 420 C PHE A 29 1.609 7.308 -4.607 1.00 0.00 C ATOM 421 O PHE A 29 2.765 7.410 -4.192 1.00 0.00 O ATOM 422 CB PHE A 29 0.733 4.977 -4.848 1.00 0.00 C ATOM 423 CG PHE A 29 0.009 3.976 -5.709 1.00 0.00 C ATOM 424 CD1 PHE A 29 0.705 3.129 -6.554 1.00 0.00 C ATOM 425 CD2 PHE A 29 -1.374 3.882 -5.666 1.00 0.00 C ATOM 426 CE1 PHE A 29 0.038 2.208 -7.340 1.00 0.00 C ATOM 427 CE2 PHE A 29 -2.046 2.964 -6.449 1.00 0.00 C ATOM 428 CZ PHE A 29 -1.339 2.125 -7.287 1.00 0.00 C ATOM 0 H PHE A 29 3.258 5.758 -5.901 1.00 0.00 H new ATOM 0 HA PHE A 29 0.432 6.547 -6.255 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.581 4.484 -4.374 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.066 5.301 -4.049 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.782 3.188 -6.600 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.933 4.535 -5.012 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.594 1.554 -7.995 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.123 2.903 -6.406 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.862 1.405 -7.900 1.00 0.00 H new ATOM 438 N SER A 30 0.641 8.139 -4.252 1.00 0.00 N ATOM 439 CA SER A 30 0.871 9.244 -3.333 1.00 0.00 C ATOM 440 C SER A 30 1.283 8.762 -1.939 1.00 0.00 C ATOM 441 O SER A 30 2.256 9.264 -1.364 1.00 0.00 O ATOM 442 CB SER A 30 -0.390 10.104 -3.244 1.00 0.00 C ATOM 443 OG SER A 30 -0.901 10.383 -4.539 1.00 0.00 O ATOM 0 H SER A 30 -0.319 8.068 -4.589 1.00 0.00 H new ATOM 0 HA SER A 30 1.698 9.837 -3.724 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.147 9.588 -2.653 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.164 11.037 -2.728 1.00 0.00 H new ATOM 0 HG SER A 30 -1.709 10.933 -4.461 1.00 0.00 H new ATOM 449 N ASP A 31 0.545 7.799 -1.398 1.00 0.00 N ATOM 450 CA ASP A 31 0.829 7.270 -0.062 1.00 0.00 C ATOM 451 C ASP A 31 0.167 5.911 0.141 1.00 0.00 C ATOM 452 O ASP A 31 -0.897 5.646 -0.412 1.00 0.00 O ATOM 453 CB ASP A 31 0.351 8.264 1.008 1.00 0.00 C ATOM 454 CG ASP A 31 0.433 7.708 2.417 1.00 0.00 C ATOM 455 OD1 ASP A 31 -0.490 6.976 2.832 1.00 0.00 O ATOM 456 OD2 ASP A 31 1.435 7.975 3.112 1.00 0.00 O ATOM 0 H ASP A 31 -0.255 7.367 -1.861 1.00 0.00 H new ATOM 0 HA ASP A 31 1.907 7.136 0.033 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.952 9.171 0.947 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.679 8.549 0.796 1.00 0.00 H new ATOM 461 N GLY A 32 0.804 5.054 0.929 1.00 0.00 N ATOM 462 CA GLY A 32 0.263 3.734 1.185 1.00 0.00 C ATOM 463 C GLY A 32 -0.129 3.530 2.633 1.00 0.00 C ATOM 464 O GLY A 32 0.421 4.162 3.540 1.00 0.00 O ATOM 0 H GLY A 32 1.689 5.251 1.397 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.610 3.575 0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.002 2.983 0.904 1.00 0.00 H new ATOM 468 N HIS A 33 -1.085 2.642 2.848 1.00 0.00 N ATOM 469 CA HIS A 33 -1.572 2.341 4.183 1.00 0.00 C ATOM 470 C HIS A 33 -1.813 0.846 4.347 1.00 0.00 C ATOM 471 O HIS A 33 -2.409 0.203 3.482 1.00 0.00 O ATOM 472 CB HIS A 33 -2.875 3.102 4.466 1.00 0.00 C ATOM 473 CG HIS A 33 -3.951 2.874 3.438 1.00 0.00 C ATOM 474 ND1 HIS A 33 -3.947 3.467 2.191 1.00 0.00 N ATOM 475 CD2 HIS A 33 -5.046 2.077 3.465 1.00 0.00 C ATOM 476 CE1 HIS A 33 -4.989 3.044 1.501 1.00 0.00 C ATOM 477 NE2 HIS A 33 -5.673 2.202 2.251 1.00 0.00 N ATOM 0 H HIS A 33 -1.543 2.112 2.106 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.810 2.657 4.895 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.252 2.805 5.444 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.657 4.169 4.519 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -3.247 4.129 1.855 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.366 1.458 4.290 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.240 3.338 0.492 1.00 0.00 H new ATOM 485 N CYS A 34 -1.368 0.304 5.466 1.00 0.00 N ATOM 486 CA CYS A 34 -1.558 -1.109 5.748 1.00 0.00 C ATOM 487 C CYS A 34 -3.022 -1.367 6.088 1.00 0.00 C ATOM 488 O CYS A 34 -3.580 -0.711 6.968 1.00 0.00 O ATOM 489 CB CYS A 34 -0.680 -1.551 6.923 1.00 0.00 C ATOM 490 SG CYS A 34 1.067 -1.032 6.816 1.00 0.00 S ATOM 0 H CYS A 34 -0.873 0.819 6.194 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.274 -1.680 4.864 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.106 -1.155 7.845 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.717 -2.638 6.996 1.00 0.00 H new ATOM 495 N SER A 35 -3.646 -2.314 5.399 1.00 0.00 N ATOM 496 CA SER A 35 -5.041 -2.635 5.661 1.00 0.00 C ATOM 497 C SER A 35 -5.174 -3.344 7.008 1.00 0.00 C ATOM 498 O SER A 35 -4.201 -3.886 7.528 1.00 0.00 O ATOM 499 CB SER A 35 -5.630 -3.486 4.532 1.00 0.00 C ATOM 500 OG SER A 35 -4.789 -4.579 4.219 1.00 0.00 O ATOM 0 H SER A 35 -3.212 -2.868 4.661 1.00 0.00 H new ATOM 0 HA SER A 35 -5.608 -1.705 5.702 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.613 -3.854 4.826 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.773 -2.869 3.645 1.00 0.00 H new ATOM 0 HG SER A 35 -3.994 -4.255 3.747 1.00 0.00 H new ATOM 506 N LYS A 36 -6.365 -3.311 7.586 1.00 0.00 N ATOM 507 CA LYS A 36 -6.591 -3.930 8.886 1.00 0.00 C ATOM 508 C LYS A 36 -6.995 -5.400 8.762 1.00 0.00 C ATOM 509 O LYS A 36 -6.649 -6.211 9.613 1.00 0.00 O ATOM 510 CB LYS A 36 -7.670 -3.158 9.655 1.00 0.00 C ATOM 511 CG LYS A 36 -7.989 -3.751 11.019 1.00 0.00 C ATOM 512 CD LYS A 36 -9.023 -2.928 11.774 1.00 0.00 C ATOM 513 CE LYS A 36 -10.384 -2.967 11.095 1.00 0.00 C ATOM 514 NZ LYS A 36 -11.410 -2.209 11.865 1.00 0.00 N ATOM 0 H LYS A 36 -7.187 -2.865 7.179 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.649 -3.892 9.433 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.344 -2.126 9.784 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.581 -3.132 9.058 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.358 -4.769 10.894 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.075 -3.814 11.609 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.114 -3.305 12.792 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.683 -1.895 11.846 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.301 -2.550 10.091 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.705 -4.003 10.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.323 -2.260 11.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.508 -2.623 12.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.116 -1.215 11.949 1.00 0.00 H new ATOM 528 N ILE A 37 -7.757 -5.724 7.725 1.00 0.00 N ATOM 529 CA ILE A 37 -8.240 -7.090 7.528 1.00 0.00 C ATOM 530 C ILE A 37 -7.112 -8.079 7.209 1.00 0.00 C ATOM 531 O ILE A 37 -6.723 -8.874 8.057 1.00 0.00 O ATOM 532 CB ILE A 37 -9.302 -7.143 6.409 1.00 0.00 C ATOM 533 CG1 ILE A 37 -10.439 -6.162 6.714 1.00 0.00 C ATOM 534 CG2 ILE A 37 -9.846 -8.559 6.252 1.00 0.00 C ATOM 535 CD1 ILE A 37 -11.472 -6.062 5.611 1.00 0.00 C ATOM 0 H ILE A 37 -8.055 -5.063 7.007 1.00 0.00 H new ATOM 0 HA ILE A 37 -8.688 -7.392 8.475 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.832 -6.852 5.469 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.934 -6.469 7.636 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.016 -5.174 6.893 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.593 -8.576 5.459 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.031 -9.236 5.997 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.304 -8.879 7.188 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -12.244 -5.349 5.899 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.992 -5.725 4.692 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -11.924 -7.040 5.446 1.00 0.00 H new ATOM 547 N LEU A 38 -6.604 -8.045 5.980 1.00 0.00 N ATOM 548 CA LEU A 38 -5.541 -8.966 5.576 1.00 0.00 C ATOM 549 C LEU A 38 -4.169 -8.398 5.916 1.00 0.00 C ATOM 550 O LEU A 38 -3.154 -9.084 5.814 1.00 0.00 O ATOM 551 CB LEU A 38 -5.631 -9.272 4.080 1.00 0.00 C ATOM 552 CG LEU A 38 -4.763 -10.442 3.611 1.00 0.00 C ATOM 553 CD1 LEU A 38 -5.134 -11.716 4.357 1.00 0.00 C ATOM 554 CD2 LEU A 38 -4.901 -10.649 2.111 1.00 0.00 C ATOM 0 H LEU A 38 -6.906 -7.398 5.252 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.675 -9.895 6.130 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.670 -9.485 3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.345 -8.380 3.523 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.723 -10.201 3.830 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.506 -12.537 4.010 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.981 -11.569 5.426 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.181 -11.956 4.170 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.275 -11.486 1.800 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -5.941 -10.864 1.868 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -4.585 -9.746 1.589 1.00 0.00 H new ATOM 566 N ARG A 39 -4.164 -7.137 6.320 1.00 0.00 N ATOM 567 CA ARG A 39 -2.944 -6.431 6.694 1.00 0.00 C ATOM 568 C ARG A 39 -1.990 -6.292 5.500 1.00 0.00 C ATOM 569 O ARG A 39 -0.774 -6.253 5.655 1.00 0.00 O ATOM 570 CB ARG A 39 -2.263 -7.139 7.874 1.00 0.00 C ATOM 571 CG ARG A 39 -1.244 -6.282 8.603 1.00 0.00 C ATOM 572 CD ARG A 39 -1.884 -5.060 9.239 1.00 0.00 C ATOM 573 NE ARG A 39 -0.880 -4.165 9.814 1.00 0.00 N ATOM 574 CZ ARG A 39 -1.162 -3.027 10.446 1.00 0.00 C ATOM 575 NH1 ARG A 39 -2.423 -2.626 10.563 1.00 0.00 N ATOM 576 NH2 ARG A 39 -0.178 -2.285 10.948 1.00 0.00 N ATOM 0 H ARG A 39 -5.009 -6.570 6.399 1.00 0.00 H new ATOM 0 HA ARG A 39 -3.214 -5.423 7.008 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.027 -7.459 8.583 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.770 -8.040 7.509 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.753 -6.877 9.373 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.470 -5.964 7.904 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.466 -4.522 8.491 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.579 -5.376 10.017 1.00 0.00 H new ATOM 0 HE ARG A 39 0.101 -4.430 9.725 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.176 -3.190 10.169 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.638 -1.754 11.047 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.791 -2.588 10.849 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.393 -1.413 11.432 1.00 0.00 H new ATOM 590 N ARG A 40 -2.558 -6.179 4.310 1.00 0.00 N ATOM 591 CA ARG A 40 -1.771 -5.997 3.091 1.00 0.00 C ATOM 592 C ARG A 40 -1.591 -4.507 2.812 1.00 0.00 C ATOM 593 O ARG A 40 -2.391 -3.687 3.270 1.00 0.00 O ATOM 594 CB ARG A 40 -2.431 -6.696 1.901 1.00 0.00 C ATOM 595 CG ARG A 40 -3.938 -6.821 2.023 1.00 0.00 C ATOM 596 CD ARG A 40 -4.547 -7.386 0.752 1.00 0.00 C ATOM 597 NE ARG A 40 -5.987 -7.628 0.873 1.00 0.00 N ATOM 598 CZ ARG A 40 -6.752 -8.041 -0.142 1.00 0.00 C ATOM 599 NH1 ARG A 40 -6.234 -8.173 -1.354 1.00 0.00 N ATOM 600 NH2 ARG A 40 -8.044 -8.294 0.053 1.00 0.00 N ATOM 0 H ARG A 40 -3.566 -6.210 4.157 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.791 -6.451 3.237 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.194 -6.145 0.991 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.001 -7.692 1.792 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.185 -7.467 2.866 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.371 -5.843 2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.367 -6.694 -0.071 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.046 -8.320 0.498 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.429 -7.473 1.779 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.250 -7.959 -1.514 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.820 -8.488 -2.127 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.453 -8.173 0.979 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.625 -8.609 -0.724 1.00 0.00 H new ATOM 614 N CYS A 41 -0.535 -4.159 2.092 1.00 0.00 N ATOM 615 CA CYS A 41 -0.242 -2.763 1.779 1.00 0.00 C ATOM 616 C CYS A 41 -1.160 -2.210 0.692 1.00 0.00 C ATOM 617 O CYS A 41 -1.002 -2.522 -0.491 1.00 0.00 O ATOM 618 CB CYS A 41 1.217 -2.620 1.342 1.00 0.00 C ATOM 619 SG CYS A 41 1.668 -0.966 0.729 1.00 0.00 S ATOM 0 H CYS A 41 0.137 -4.825 1.711 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.418 -2.184 2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.861 -2.868 2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.421 -3.351 0.560 1.00 0.00 H new ATOM 624 N LEU A 42 -2.093 -1.356 1.099 1.00 0.00 N ATOM 625 CA LEU A 42 -3.009 -0.716 0.168 1.00 0.00 C ATOM 626 C LEU A 42 -2.489 0.670 -0.173 1.00 0.00 C ATOM 627 O LEU A 42 -2.284 1.499 0.713 1.00 0.00 O ATOM 628 CB LEU A 42 -4.421 -0.621 0.762 1.00 0.00 C ATOM 629 CG LEU A 42 -5.353 -1.798 0.449 1.00 0.00 C ATOM 630 CD1 LEU A 42 -4.792 -3.103 0.990 1.00 0.00 C ATOM 631 CD2 LEU A 42 -6.739 -1.539 1.017 1.00 0.00 C ATOM 0 H LEU A 42 -2.233 -1.091 2.074 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.068 -1.319 -0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.335 -0.527 1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.887 0.295 0.399 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.428 -1.890 -0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.475 -3.919 0.753 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.821 -3.298 0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.677 -3.029 2.071 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.390 -2.383 0.787 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.672 -1.416 2.098 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.150 -0.632 0.574 1.00 0.00 H new ATOM 643 N CYS A 43 -2.265 0.917 -1.446 1.00 0.00 N ATOM 644 CA CYS A 43 -1.753 2.197 -1.889 1.00 0.00 C ATOM 645 C CYS A 43 -2.879 3.137 -2.280 1.00 0.00 C ATOM 646 O CYS A 43 -3.887 2.717 -2.849 1.00 0.00 O ATOM 647 CB CYS A 43 -0.795 1.996 -3.058 1.00 0.00 C ATOM 648 SG CYS A 43 0.660 0.988 -2.645 1.00 0.00 S ATOM 0 H CYS A 43 -2.430 0.245 -2.196 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.214 2.655 -1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.333 1.523 -3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.462 2.970 -3.415 1.00 0.00 H new ATOM 653 N THR A 44 -2.700 4.407 -1.964 1.00 0.00 N ATOM 654 CA THR A 44 -3.683 5.426 -2.269 1.00 0.00 C ATOM 655 C THR A 44 -3.056 6.555 -3.071 1.00 0.00 C ATOM 656 O THR A 44 -1.918 6.958 -2.814 1.00 0.00 O ATOM 657 CB THR A 44 -4.284 6.026 -0.990 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.543 5.581 0.159 1.00 0.00 O ATOM 659 CG2 THR A 44 -5.744 5.651 -0.836 1.00 0.00 C ATOM 0 H THR A 44 -1.869 4.759 -1.489 1.00 0.00 H new ATOM 0 HA THR A 44 -4.469 4.943 -2.849 1.00 0.00 H new ATOM 0 HB THR A 44 -4.219 7.111 -1.068 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.588 5.750 0.018 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.138 6.092 0.079 1.00 0.00 H new ATOM 0 HG22 THR A 44 -6.308 6.025 -1.691 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.838 4.566 -0.786 1.00 0.00 H new ATOM 667 N LYS A 45 -3.804 7.074 -4.024 1.00 0.00 N ATOM 668 CA LYS A 45 -3.332 8.179 -4.843 1.00 0.00 C ATOM 669 C LYS A 45 -4.488 8.865 -5.546 1.00 0.00 C ATOM 670 O LYS A 45 -5.618 8.369 -5.537 1.00 0.00 O ATOM 671 CB LYS A 45 -2.279 7.728 -5.862 1.00 0.00 C ATOM 672 CG LYS A 45 -2.791 6.823 -6.968 1.00 0.00 C ATOM 673 CD LYS A 45 -1.681 6.549 -7.967 1.00 0.00 C ATOM 674 CE LYS A 45 -2.081 5.534 -9.022 1.00 0.00 C ATOM 675 NZ LYS A 45 -0.919 5.152 -9.872 1.00 0.00 N ATOM 0 H LYS A 45 -4.744 6.749 -4.253 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.857 8.894 -4.172 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.835 8.614 -6.316 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.482 7.209 -5.330 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.151 5.885 -6.545 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.637 7.292 -7.471 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.398 7.482 -8.455 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.801 6.187 -7.436 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.489 4.646 -8.539 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.872 5.949 -9.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.923 4.123 -10.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.986 5.637 -10.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.036 5.429 -9.398 1.00 0.00 H new ATOM 689 N GLU A 46 -4.191 10.001 -6.146 1.00 0.00 N ATOM 690 CA GLU A 46 -5.179 10.784 -6.863 1.00 0.00 C ATOM 691 C GLU A 46 -5.452 10.191 -8.242 1.00 0.00 C ATOM 692 O GLU A 46 -4.583 9.551 -8.844 1.00 0.00 O ATOM 693 CB GLU A 46 -4.697 12.231 -6.980 1.00 0.00 C ATOM 694 CG GLU A 46 -3.248 12.350 -7.431 1.00 0.00 C ATOM 695 CD GLU A 46 -2.680 13.741 -7.226 1.00 0.00 C ATOM 696 OE1 GLU A 46 -3.431 14.633 -6.783 1.00 0.00 O ATOM 697 OE2 GLU A 46 -1.477 13.933 -7.500 1.00 0.00 O ATOM 0 H GLU A 46 -3.256 10.408 -6.150 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.116 10.764 -6.306 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.335 12.763 -7.686 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.811 12.724 -6.014 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.641 11.630 -6.881 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.178 12.086 -8.486 1.00 0.00 H new ATOM 704 N CYS A 47 -6.667 10.406 -8.721 1.00 0.00 N ATOM 705 CA CYS A 47 -7.104 9.914 -10.018 1.00 0.00 C ATOM 706 C CYS A 47 -8.457 10.526 -10.350 1.00 0.00 C ATOM 707 O CYS A 47 -9.115 11.025 -9.407 1.00 0.00 O ATOM 708 CB CYS A 47 -7.204 8.386 -10.026 1.00 0.00 C ATOM 709 SG CYS A 47 -8.408 7.705 -8.838 1.00 0.00 S ATOM 710 OXT CYS A 47 -8.850 10.514 -11.530 1.00 0.00 O ATOM 0 H CYS A 47 -7.382 10.930 -8.217 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.369 10.203 -10.769 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.475 8.057 -11.029 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.221 7.968 -9.809 1.00 0.00 H new TER 715 CYS A 47