USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 410 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 20 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 45 LYS NZ :NH3+ -179:sc= 1.03 (180deg=1.03) USER MOD Set 2.1: A 37 TYR OH : rot 14:sc= 0.401 USER MOD Set 2.2: A 46 HIS : no HD1:sc= -3.04! C(o=-2.6!,f=-12!) USER MOD Single : A 1 GLY N :NH3+ -108:sc= 0.0911 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0768 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -47:sc= 0.0933 USER MOD Single : A 33 GLN : amide:sc= -11.6! C(o=-12!,f=-7.1!) USER MOD Single : A 34 ASN : amide:sc= 0.754 K(o=0.75,f=0) USER MOD Single : A 39 CYS SG : rot 16:sc=2.08e-05 USER MOD Single : A 43 GLN : amide:sc= -0.982 X(o=-0.98,f=-1.1) USER MOD Single : A 49 LYS NZ :NH3+ -127:sc= -0.21 (180deg=-1.97!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -57:sc= 0.174 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.306 -22.257 14.652 1.00 0.00 N ATOM 2 CA GLY A 1 -26.564 -22.256 13.404 1.00 0.00 C ATOM 3 C GLY A 1 -26.233 -23.656 12.926 1.00 0.00 C ATOM 4 O GLY A 1 -26.478 -24.635 13.631 1.00 0.00 O ATOM 0 H1 GLY A 1 -28.292 -21.981 14.470 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.284 -23.210 15.068 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.874 -21.581 15.313 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.146 -21.742 12.639 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.640 -21.692 13.534 1.00 0.00 H new ATOM 8 N SER A 2 -25.676 -23.752 11.722 1.00 0.00 N ATOM 9 CA SER A 2 -25.316 -25.043 11.148 1.00 0.00 C ATOM 10 C SER A 2 -23.803 -25.168 10.999 1.00 0.00 C ATOM 11 O SER A 2 -23.202 -26.142 11.452 1.00 0.00 O ATOM 12 CB SER A 2 -25.991 -25.225 9.787 1.00 0.00 C ATOM 13 OG SER A 2 -27.387 -25.001 9.875 1.00 0.00 O ATOM 0 H SER A 2 -25.465 -22.952 11.126 1.00 0.00 H new ATOM 0 HA SER A 2 -25.662 -25.824 11.825 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.554 -24.535 9.066 1.00 0.00 H new ATOM 0 HB3 SER A 2 -25.804 -26.233 9.417 1.00 0.00 H new ATOM 0 HG SER A 2 -27.794 -25.122 8.992 1.00 0.00 H new ATOM 19 N SER A 3 -23.193 -24.175 10.360 1.00 0.00 N ATOM 20 CA SER A 3 -21.750 -24.174 10.147 1.00 0.00 C ATOM 21 C SER A 3 -21.016 -23.721 11.406 1.00 0.00 C ATOM 22 O SER A 3 -20.010 -24.312 11.798 1.00 0.00 O ATOM 23 CB SER A 3 -21.387 -23.262 8.974 1.00 0.00 C ATOM 24 OG SER A 3 -21.899 -21.954 9.167 1.00 0.00 O ATOM 0 H SER A 3 -23.676 -23.360 9.981 1.00 0.00 H new ATOM 0 HA SER A 3 -21.441 -25.193 9.914 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.303 -23.219 8.864 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.785 -23.679 8.049 1.00 0.00 H new ATOM 0 HG SER A 3 -21.652 -21.390 8.404 1.00 0.00 H new ATOM 30 N GLY A 4 -21.527 -22.667 12.035 1.00 0.00 N ATOM 31 CA GLY A 4 -20.907 -22.151 13.241 1.00 0.00 C ATOM 32 C GLY A 4 -19.596 -21.444 12.964 1.00 0.00 C ATOM 33 O GLY A 4 -19.109 -21.446 11.833 1.00 0.00 O ATOM 0 H GLY A 4 -22.359 -22.162 11.731 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.593 -21.459 13.730 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.733 -22.972 13.936 1.00 0.00 H new ATOM 37 N SER A 5 -19.023 -20.835 13.997 1.00 0.00 N ATOM 38 CA SER A 5 -17.763 -20.115 13.857 1.00 0.00 C ATOM 39 C SER A 5 -16.586 -21.085 13.806 1.00 0.00 C ATOM 40 O SER A 5 -16.622 -22.154 14.414 1.00 0.00 O ATOM 41 CB SER A 5 -17.580 -19.135 15.018 1.00 0.00 C ATOM 42 OG SER A 5 -16.398 -18.369 14.857 1.00 0.00 O ATOM 0 H SER A 5 -19.411 -20.826 14.940 1.00 0.00 H new ATOM 0 HA SER A 5 -17.793 -19.558 12.921 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.442 -18.471 15.077 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.536 -19.684 15.958 1.00 0.00 H new ATOM 0 HG SER A 5 -16.305 -17.749 15.610 1.00 0.00 H new ATOM 48 N SER A 6 -15.544 -20.703 13.074 1.00 0.00 N ATOM 49 CA SER A 6 -14.357 -21.539 12.939 1.00 0.00 C ATOM 50 C SER A 6 -13.479 -21.440 14.182 1.00 0.00 C ATOM 51 O SER A 6 -13.052 -22.453 14.737 1.00 0.00 O ATOM 52 CB SER A 6 -13.557 -21.129 11.701 1.00 0.00 C ATOM 53 OG SER A 6 -13.150 -19.774 11.783 1.00 0.00 O ATOM 0 H SER A 6 -15.498 -19.820 12.565 1.00 0.00 H new ATOM 0 HA SER A 6 -14.682 -22.573 12.827 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.681 -21.770 11.602 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.163 -21.277 10.807 1.00 0.00 H new ATOM 0 HG SER A 6 -12.639 -19.537 10.981 1.00 0.00 H new ATOM 59 N GLY A 7 -13.212 -20.212 14.615 1.00 0.00 N ATOM 60 CA GLY A 7 -12.385 -20.002 15.789 1.00 0.00 C ATOM 61 C GLY A 7 -12.325 -18.545 16.203 1.00 0.00 C ATOM 62 O GLY A 7 -12.497 -17.649 15.376 1.00 0.00 O ATOM 0 H GLY A 7 -13.554 -19.358 14.174 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.776 -20.596 16.616 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.376 -20.361 15.588 1.00 0.00 H new ATOM 66 N LEU A 8 -12.082 -18.306 17.487 1.00 0.00 N ATOM 67 CA LEU A 8 -12.001 -16.947 18.010 1.00 0.00 C ATOM 68 C LEU A 8 -10.556 -16.568 18.321 1.00 0.00 C ATOM 69 O LEU A 8 -9.990 -17.011 19.320 1.00 0.00 O ATOM 70 CB LEU A 8 -12.858 -16.813 19.270 1.00 0.00 C ATOM 71 CG LEU A 8 -14.318 -17.247 19.138 1.00 0.00 C ATOM 72 CD1 LEU A 8 -14.864 -17.700 20.483 1.00 0.00 C ATOM 73 CD2 LEU A 8 -15.162 -16.114 18.572 1.00 0.00 C ATOM 0 H LEU A 8 -11.938 -19.036 18.185 1.00 0.00 H new ATOM 0 HA LEU A 8 -12.379 -16.267 17.247 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -12.396 -17.400 20.064 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -12.837 -15.771 19.590 1.00 0.00 H new ATOM 0 HG LEU A 8 -14.366 -18.089 18.448 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -15.904 -18.005 20.369 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -14.277 -18.542 20.849 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -14.803 -16.878 21.196 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -16.198 -16.441 18.485 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -15.108 -15.252 19.238 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -14.785 -15.836 17.588 1.00 0.00 H new ATOM 85 N GLU A 9 -9.967 -15.745 17.460 1.00 0.00 N ATOM 86 CA GLU A 9 -8.589 -15.306 17.645 1.00 0.00 C ATOM 87 C GLU A 9 -8.405 -13.872 17.157 1.00 0.00 C ATOM 88 O GLU A 9 -9.124 -13.409 16.272 1.00 0.00 O ATOM 89 CB GLU A 9 -7.630 -16.236 16.899 1.00 0.00 C ATOM 90 CG GLU A 9 -7.958 -16.395 15.424 1.00 0.00 C ATOM 91 CD GLU A 9 -7.262 -15.363 14.558 1.00 0.00 C ATOM 92 OE1 GLU A 9 -6.171 -14.898 14.951 1.00 0.00 O ATOM 93 OE2 GLU A 9 -7.806 -15.022 13.487 1.00 0.00 O ATOM 0 H GLU A 9 -10.422 -15.369 16.628 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.363 -15.341 18.711 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.615 -15.851 16.997 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.646 -17.217 17.374 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.668 -17.394 15.097 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.036 -16.314 15.284 1.00 0.00 H new ATOM 100 N ALA A 10 -7.437 -13.174 17.742 1.00 0.00 N ATOM 101 CA ALA A 10 -7.157 -11.793 17.368 1.00 0.00 C ATOM 102 C ALA A 10 -6.691 -11.702 15.919 1.00 0.00 C ATOM 103 O ALA A 10 -5.506 -11.862 15.626 1.00 0.00 O ATOM 104 CB ALA A 10 -6.113 -11.195 18.299 1.00 0.00 C ATOM 0 H ALA A 10 -6.833 -13.542 18.477 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.081 -11.222 17.462 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.914 -10.164 18.008 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.484 -11.218 19.324 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.192 -11.775 18.233 1.00 0.00 H new ATOM 110 N VAL A 11 -7.630 -11.443 15.015 1.00 0.00 N ATOM 111 CA VAL A 11 -7.315 -11.330 13.595 1.00 0.00 C ATOM 112 C VAL A 11 -7.132 -9.872 13.188 1.00 0.00 C ATOM 113 O VAL A 11 -8.104 -9.130 13.048 1.00 0.00 O ATOM 114 CB VAL A 11 -8.417 -11.961 12.724 1.00 0.00 C ATOM 115 CG1 VAL A 11 -9.751 -11.272 12.968 1.00 0.00 C ATOM 116 CG2 VAL A 11 -8.035 -11.895 11.253 1.00 0.00 C ATOM 0 H VAL A 11 -8.616 -11.307 15.240 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.382 -11.869 13.433 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.521 -13.010 13.003 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.517 -11.731 12.344 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.027 -11.376 14.017 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.665 -10.215 12.718 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.825 -12.345 10.651 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.903 -10.854 10.958 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.104 -12.438 11.094 1.00 0.00 H new ATOM 126 N ALA A 12 -5.880 -9.469 12.999 1.00 0.00 N ATOM 127 CA ALA A 12 -5.569 -8.100 12.604 1.00 0.00 C ATOM 128 C ALA A 12 -5.096 -8.040 11.156 1.00 0.00 C ATOM 129 O ALA A 12 -4.506 -8.984 10.631 1.00 0.00 O ATOM 130 CB ALA A 12 -4.516 -7.511 13.531 1.00 0.00 C ATOM 0 H ALA A 12 -5.064 -10.071 13.113 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.481 -7.508 12.685 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.293 -6.489 13.225 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.892 -7.510 14.554 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.608 -8.112 13.479 1.00 0.00 H new ATOM 136 N PRO A 13 -5.362 -6.905 10.493 1.00 0.00 N ATOM 137 CA PRO A 13 -4.972 -6.695 9.095 1.00 0.00 C ATOM 138 C PRO A 13 -3.462 -6.555 8.929 1.00 0.00 C ATOM 139 O PRO A 13 -2.695 -6.911 9.823 1.00 0.00 O ATOM 140 CB PRO A 13 -5.674 -5.387 8.724 1.00 0.00 C ATOM 141 CG PRO A 13 -5.852 -4.671 10.018 1.00 0.00 C ATOM 142 CD PRO A 13 -6.062 -5.739 11.056 1.00 0.00 C ATOM 0 HA PRO A 13 -5.250 -7.538 8.463 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.076 -4.801 8.027 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.633 -5.576 8.241 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.977 -4.065 10.253 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.706 -3.995 9.976 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.647 -5.449 12.021 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.121 -5.944 11.213 1.00 0.00 H new ATOM 150 N GLU A 14 -3.044 -6.034 7.780 1.00 0.00 N ATOM 151 CA GLU A 14 -1.625 -5.847 7.499 1.00 0.00 C ATOM 152 C GLU A 14 -1.419 -4.785 6.423 1.00 0.00 C ATOM 153 O GLU A 14 -2.366 -4.373 5.753 1.00 0.00 O ATOM 154 CB GLU A 14 -0.993 -7.168 7.054 1.00 0.00 C ATOM 155 CG GLU A 14 -1.880 -7.987 6.131 1.00 0.00 C ATOM 156 CD GLU A 14 -1.480 -9.449 6.084 1.00 0.00 C ATOM 157 OE1 GLU A 14 -1.979 -10.228 6.922 1.00 0.00 O ATOM 158 OE2 GLU A 14 -0.667 -9.813 5.209 1.00 0.00 O ATOM 0 H GLU A 14 -3.666 -5.734 7.030 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.140 -5.510 8.415 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.051 -6.958 6.547 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.754 -7.762 7.936 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.915 -7.908 6.463 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.835 -7.569 5.125 1.00 0.00 H new ATOM 165 N ARG A 15 -0.175 -4.344 6.265 1.00 0.00 N ATOM 166 CA ARG A 15 0.156 -3.329 5.273 1.00 0.00 C ATOM 167 C ARG A 15 1.651 -3.332 4.970 1.00 0.00 C ATOM 168 O ARG A 15 2.482 -3.649 5.822 1.00 0.00 O ATOM 169 CB ARG A 15 -0.273 -1.945 5.766 1.00 0.00 C ATOM 170 CG ARG A 15 -0.286 -1.815 7.281 1.00 0.00 C ATOM 171 CD ARG A 15 -1.229 -0.714 7.737 1.00 0.00 C ATOM 172 NE ARG A 15 -0.851 -0.174 9.041 1.00 0.00 N ATOM 173 CZ ARG A 15 -1.702 0.433 9.860 1.00 0.00 C ATOM 174 NH1 ARG A 15 -2.973 0.576 9.513 1.00 0.00 N ATOM 175 NH2 ARG A 15 -1.282 0.897 11.030 1.00 0.00 N ATOM 0 H ARG A 15 0.620 -4.674 6.812 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.383 -3.564 4.355 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.401 -1.196 5.351 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.269 -1.725 5.382 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.589 -2.763 7.726 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.722 -1.603 7.638 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.232 0.089 7.000 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.245 -1.105 7.787 1.00 0.00 H new ATOM 0 HE ARG A 15 0.120 -0.268 9.339 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.300 0.219 8.615 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.625 1.043 10.144 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.305 0.788 11.301 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.936 1.363 11.658 1.00 0.00 H new ATOM 189 N PRO A 16 2.004 -2.971 3.727 1.00 0.00 N ATOM 190 CA PRO A 16 3.400 -2.924 3.283 1.00 0.00 C ATOM 191 C PRO A 16 4.179 -1.789 3.939 1.00 0.00 C ATOM 192 O PRO A 16 3.745 -1.225 4.943 1.00 0.00 O ATOM 193 CB PRO A 16 3.284 -2.691 1.774 1.00 0.00 C ATOM 194 CG PRO A 16 1.967 -2.019 1.595 1.00 0.00 C ATOM 195 CD PRO A 16 1.067 -2.580 2.660 1.00 0.00 C ATOM 0 HA PRO A 16 3.943 -3.831 3.548 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.099 -2.068 1.406 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.327 -3.631 1.224 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.064 -0.938 1.696 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.563 -2.212 0.601 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.347 -1.840 3.009 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.495 -3.433 2.295 1.00 0.00 H new ATOM 203 N ARG A 17 5.332 -1.460 3.365 1.00 0.00 N ATOM 204 CA ARG A 17 6.172 -0.393 3.894 1.00 0.00 C ATOM 205 C ARG A 17 6.974 0.272 2.779 1.00 0.00 C ATOM 206 O ARG A 17 7.510 -0.401 1.899 1.00 0.00 O ATOM 207 CB ARG A 17 7.121 -0.944 4.961 1.00 0.00 C ATOM 208 CG ARG A 17 7.519 0.081 6.010 1.00 0.00 C ATOM 209 CD ARG A 17 6.312 0.577 6.790 1.00 0.00 C ATOM 210 NE ARG A 17 6.661 0.951 8.158 1.00 0.00 N ATOM 211 CZ ARG A 17 6.783 0.077 9.151 1.00 0.00 C ATOM 212 NH1 ARG A 17 6.587 -1.216 8.928 1.00 0.00 N ATOM 213 NH2 ARG A 17 7.104 0.494 10.369 1.00 0.00 N ATOM 0 H ARG A 17 5.705 -1.918 2.533 1.00 0.00 H new ATOM 0 HA ARG A 17 5.522 0.356 4.347 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.646 -1.791 5.455 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.020 -1.322 4.475 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.241 -0.361 6.697 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.013 0.924 5.527 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.878 1.436 6.279 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.549 -0.201 6.810 1.00 0.00 H new ATOM 0 HE ARG A 17 6.820 1.938 8.362 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.342 -1.541 7.993 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.681 -1.885 9.692 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.258 1.487 10.544 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.197 -0.178 11.130 1.00 0.00 H new ATOM 227 N CYS A 18 7.051 1.598 2.824 1.00 0.00 N ATOM 228 CA CYS A 18 7.785 2.356 1.818 1.00 0.00 C ATOM 229 C CYS A 18 9.222 1.856 1.702 1.00 0.00 C ATOM 230 O CYS A 18 9.727 1.174 2.594 1.00 0.00 O ATOM 231 CB CYS A 18 7.779 3.846 2.165 1.00 0.00 C ATOM 232 SG CYS A 18 8.123 4.941 0.751 1.00 0.00 S ATOM 0 H CYS A 18 6.614 2.170 3.547 1.00 0.00 H new ATOM 0 HA CYS A 18 7.289 2.212 0.858 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.807 4.106 2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.521 4.030 2.942 1.00 0.00 H new ATOM 237 N ALA A 19 9.876 2.200 0.597 1.00 0.00 N ATOM 238 CA ALA A 19 11.255 1.788 0.365 1.00 0.00 C ATOM 239 C ALA A 19 12.211 2.966 0.513 1.00 0.00 C ATOM 240 O ALA A 19 13.410 2.841 0.260 1.00 0.00 O ATOM 241 CB ALA A 19 11.394 1.163 -1.015 1.00 0.00 C ATOM 0 H ALA A 19 9.473 2.763 -0.152 1.00 0.00 H new ATOM 0 HA ALA A 19 11.518 1.044 1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.429 0.860 -1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.745 0.290 -1.086 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.108 1.891 -1.774 1.00 0.00 H new ATOM 247 N TYR A 20 11.675 4.110 0.925 1.00 0.00 N ATOM 248 CA TYR A 20 12.481 5.312 1.103 1.00 0.00 C ATOM 249 C TYR A 20 12.349 5.850 2.525 1.00 0.00 C ATOM 250 O TYR A 20 13.329 6.283 3.131 1.00 0.00 O ATOM 251 CB TYR A 20 12.062 6.386 0.099 1.00 0.00 C ATOM 252 CG TYR A 20 12.605 7.760 0.420 1.00 0.00 C ATOM 253 CD1 TYR A 20 11.967 8.582 1.342 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.755 8.236 -0.196 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.459 9.839 1.638 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.255 9.491 0.095 1.00 0.00 C ATOM 257 CZ TYR A 20 13.603 10.289 1.012 1.00 0.00 C ATOM 258 OH TYR A 20 14.096 11.539 1.306 1.00 0.00 O ATOM 0 H TYR A 20 10.686 4.230 1.142 1.00 0.00 H new ATOM 0 HA TYR A 20 13.524 5.048 0.928 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.400 6.094 -0.895 1.00 0.00 H new ATOM 0 HB3 TYR A 20 10.974 6.434 0.064 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.072 8.232 1.835 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.268 7.614 -0.915 1.00 0.00 H new ATOM 0 HE1 TYR A 20 11.951 10.466 2.356 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.151 9.845 -0.393 1.00 0.00 H new ATOM 0 HH TYR A 20 14.907 11.703 0.781 1.00 0.00 H new ATOM 268 N CYS A 21 11.129 5.818 3.051 1.00 0.00 N ATOM 269 CA CYS A 21 10.866 6.302 4.401 1.00 0.00 C ATOM 270 C CYS A 21 10.389 5.166 5.302 1.00 0.00 C ATOM 271 O CYS A 21 10.272 5.331 6.517 1.00 0.00 O ATOM 272 CB CYS A 21 9.819 7.417 4.371 1.00 0.00 C ATOM 273 SG CYS A 21 8.139 6.848 3.956 1.00 0.00 S ATOM 0 H CYS A 21 10.307 5.462 2.563 1.00 0.00 H new ATOM 0 HA CYS A 21 11.797 6.698 4.806 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.795 7.905 5.345 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.126 8.170 3.645 1.00 0.00 H new ATOM 278 N SER A 22 10.117 4.014 4.699 1.00 0.00 N ATOM 279 CA SER A 22 9.650 2.852 5.446 1.00 0.00 C ATOM 280 C SER A 22 8.329 3.152 6.148 1.00 0.00 C ATOM 281 O SER A 22 8.108 2.731 7.283 1.00 0.00 O ATOM 282 CB SER A 22 10.701 2.423 6.472 1.00 0.00 C ATOM 283 OG SER A 22 11.945 2.157 5.848 1.00 0.00 O ATOM 0 H SER A 22 10.212 3.860 3.695 1.00 0.00 H new ATOM 0 HA SER A 22 9.489 2.038 4.740 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.826 3.207 7.219 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.357 1.533 6.999 1.00 0.00 H new ATOM 0 HG SER A 22 12.600 1.887 6.525 1.00 0.00 H new ATOM 289 N ALA A 23 7.456 3.883 5.463 1.00 0.00 N ATOM 290 CA ALA A 23 6.156 4.238 6.019 1.00 0.00 C ATOM 291 C ALA A 23 5.041 3.423 5.373 1.00 0.00 C ATOM 292 O ALA A 23 5.171 2.970 4.236 1.00 0.00 O ATOM 293 CB ALA A 23 5.895 5.727 5.842 1.00 0.00 C ATOM 0 H ALA A 23 7.625 4.241 4.523 1.00 0.00 H new ATOM 0 HA ALA A 23 6.169 4.007 7.084 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.921 5.978 6.262 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.669 6.296 6.357 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.908 5.975 4.781 1.00 0.00 H new ATOM 299 N GLU A 24 3.947 3.241 6.105 1.00 0.00 N ATOM 300 CA GLU A 24 2.810 2.478 5.602 1.00 0.00 C ATOM 301 C GLU A 24 2.533 2.816 4.140 1.00 0.00 C ATOM 302 O GLU A 24 2.080 3.914 3.821 1.00 0.00 O ATOM 303 CB GLU A 24 1.565 2.759 6.447 1.00 0.00 C ATOM 304 CG GLU A 24 1.405 1.816 7.627 1.00 0.00 C ATOM 305 CD GLU A 24 0.393 2.316 8.640 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.639 2.879 8.220 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.635 2.145 9.853 1.00 0.00 O ATOM 0 H GLU A 24 3.823 3.611 7.048 1.00 0.00 H new ATOM 0 HA GLU A 24 3.056 1.418 5.672 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.610 3.784 6.815 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.682 2.687 5.813 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.097 0.835 7.264 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.370 1.686 8.117 1.00 0.00 H new ATOM 314 N ALA A 25 2.809 1.862 3.256 1.00 0.00 N ATOM 315 CA ALA A 25 2.589 2.057 1.829 1.00 0.00 C ATOM 316 C ALA A 25 1.205 1.567 1.415 1.00 0.00 C ATOM 317 O ALA A 25 0.640 0.672 2.043 1.00 0.00 O ATOM 318 CB ALA A 25 3.666 1.342 1.026 1.00 0.00 C ATOM 0 H ALA A 25 3.185 0.947 3.504 1.00 0.00 H new ATOM 0 HA ALA A 25 2.645 3.125 1.621 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.489 1.496 -0.038 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.644 1.742 1.293 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.637 0.275 1.248 1.00 0.00 H new ATOM 324 N SER A 26 0.665 2.161 0.356 1.00 0.00 N ATOM 325 CA SER A 26 -0.655 1.788 -0.139 1.00 0.00 C ATOM 326 C SER A 26 -0.588 1.371 -1.605 1.00 0.00 C ATOM 327 O SER A 26 -1.343 0.507 -2.053 1.00 0.00 O ATOM 328 CB SER A 26 -1.633 2.952 0.028 1.00 0.00 C ATOM 329 OG SER A 26 -2.956 2.483 0.224 1.00 0.00 O ATOM 0 H SER A 26 1.121 2.902 -0.176 1.00 0.00 H new ATOM 0 HA SER A 26 -1.009 0.939 0.446 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.332 3.565 0.877 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.597 3.591 -0.855 1.00 0.00 H new ATOM 0 HG SER A 26 -3.561 3.246 0.330 1.00 0.00 H new ATOM 335 N LYS A 27 0.322 1.991 -2.349 1.00 0.00 N ATOM 336 CA LYS A 27 0.490 1.685 -3.764 1.00 0.00 C ATOM 337 C LYS A 27 1.858 1.063 -4.027 1.00 0.00 C ATOM 338 O LYS A 27 2.834 1.377 -3.347 1.00 0.00 O ATOM 339 CB LYS A 27 0.326 2.954 -4.604 1.00 0.00 C ATOM 340 CG LYS A 27 -0.639 3.961 -4.002 1.00 0.00 C ATOM 341 CD LYS A 27 -1.995 3.336 -3.722 1.00 0.00 C ATOM 342 CE LYS A 27 -3.114 4.360 -3.832 1.00 0.00 C ATOM 343 NZ LYS A 27 -4.451 3.711 -3.940 1.00 0.00 N ATOM 0 H LYS A 27 0.954 2.709 -1.995 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.278 0.966 -4.048 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.301 3.426 -4.728 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.023 2.678 -5.599 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.222 4.357 -3.076 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.759 4.803 -4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.174 2.523 -4.425 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.996 2.900 -2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.096 5.012 -2.959 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.945 4.991 -4.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.187 4.442 -4.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.477 3.108 -4.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.624 3.129 -3.095 1.00 0.00 H new ATOM 357 N ARG A 28 1.920 0.180 -5.019 1.00 0.00 N ATOM 358 CA ARG A 28 3.169 -0.486 -5.372 1.00 0.00 C ATOM 359 C ARG A 28 3.735 0.074 -6.673 1.00 0.00 C ATOM 360 O ARG A 28 3.049 0.790 -7.404 1.00 0.00 O ATOM 361 CB ARG A 28 2.947 -1.993 -5.506 1.00 0.00 C ATOM 362 CG ARG A 28 2.936 -2.728 -4.176 1.00 0.00 C ATOM 363 CD ARG A 28 3.171 -4.219 -4.361 1.00 0.00 C ATOM 364 NE ARG A 28 2.218 -4.812 -5.294 1.00 0.00 N ATOM 365 CZ ARG A 28 1.912 -6.105 -5.311 1.00 0.00 C ATOM 366 NH1 ARG A 28 2.482 -6.935 -4.449 1.00 0.00 N ATOM 367 NH2 ARG A 28 1.034 -6.569 -6.191 1.00 0.00 N ATOM 0 H ARG A 28 1.121 -0.091 -5.592 1.00 0.00 H new ATOM 0 HA ARG A 28 3.889 -0.301 -4.574 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.000 -2.168 -6.016 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.731 -2.412 -6.137 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.706 -2.315 -3.525 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.979 -2.568 -3.679 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.185 -4.384 -4.725 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.094 -4.720 -3.396 1.00 0.00 H new ATOM 0 HE ARG A 28 1.762 -4.200 -5.970 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.157 -6.582 -3.771 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.246 -7.927 -4.464 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.593 -5.933 -6.855 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.800 -7.562 -6.203 1.00 0.00 H new ATOM 381 N CYS A 29 4.990 -0.257 -6.958 1.00 0.00 N ATOM 382 CA CYS A 29 5.649 0.212 -8.170 1.00 0.00 C ATOM 383 C CYS A 29 4.847 -0.173 -9.410 1.00 0.00 C ATOM 384 O CYS A 29 4.668 -1.355 -9.703 1.00 0.00 O ATOM 385 CB CYS A 29 7.063 -0.366 -8.263 1.00 0.00 C ATOM 386 SG CYS A 29 8.149 0.512 -9.432 1.00 0.00 S ATOM 0 H CYS A 29 5.571 -0.849 -6.365 1.00 0.00 H new ATOM 0 HA CYS A 29 5.710 1.299 -8.123 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.519 -0.344 -7.273 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.997 -1.413 -8.560 1.00 0.00 H new ATOM 391 N SER A 30 4.368 0.833 -10.134 1.00 0.00 N ATOM 392 CA SER A 30 3.582 0.600 -11.340 1.00 0.00 C ATOM 393 C SER A 30 4.461 0.063 -12.466 1.00 0.00 C ATOM 394 O SER A 30 3.985 -0.192 -13.572 1.00 0.00 O ATOM 395 CB SER A 30 2.896 1.893 -11.786 1.00 0.00 C ATOM 396 OG SER A 30 1.814 1.621 -12.659 1.00 0.00 O ATOM 0 H SER A 30 4.510 1.817 -9.907 1.00 0.00 H new ATOM 0 HA SER A 30 2.821 -0.145 -11.109 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.535 2.437 -10.913 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.618 2.538 -12.287 1.00 0.00 H new ATOM 0 HG SER A 30 2.098 0.978 -13.342 1.00 0.00 H new ATOM 402 N ARG A 31 5.747 -0.106 -12.175 1.00 0.00 N ATOM 403 CA ARG A 31 6.693 -0.611 -13.162 1.00 0.00 C ATOM 404 C ARG A 31 6.851 -2.124 -13.040 1.00 0.00 C ATOM 405 O ARG A 31 6.814 -2.845 -14.037 1.00 0.00 O ATOM 406 CB ARG A 31 8.053 0.069 -12.991 1.00 0.00 C ATOM 407 CG ARG A 31 8.053 1.537 -13.385 1.00 0.00 C ATOM 408 CD ARG A 31 9.399 1.962 -13.950 1.00 0.00 C ATOM 409 NE ARG A 31 9.308 3.213 -14.699 1.00 0.00 N ATOM 410 CZ ARG A 31 10.227 3.617 -15.569 1.00 0.00 C ATOM 411 NH1 ARG A 31 11.299 2.872 -15.800 1.00 0.00 N ATOM 412 NH2 ARG A 31 10.073 4.768 -16.211 1.00 0.00 N ATOM 0 H ARG A 31 6.157 0.099 -11.264 1.00 0.00 H new ATOM 0 HA ARG A 31 6.301 -0.382 -14.153 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.366 -0.019 -11.951 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.793 -0.460 -13.592 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.273 1.716 -14.125 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.813 2.148 -12.515 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.114 2.078 -13.135 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.783 1.177 -14.601 1.00 0.00 H new ATOM 0 HE ARG A 31 8.494 3.809 -14.546 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.420 1.986 -15.309 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.003 3.185 -16.469 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.249 5.343 -16.037 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.779 5.078 -16.879 1.00 0.00 H new ATOM 426 N CYS A 32 7.026 -2.598 -11.811 1.00 0.00 N ATOM 427 CA CYS A 32 7.190 -4.024 -11.557 1.00 0.00 C ATOM 428 C CYS A 32 6.165 -4.518 -10.540 1.00 0.00 C ATOM 429 O CYS A 32 5.864 -5.709 -10.476 1.00 0.00 O ATOM 430 CB CYS A 32 8.605 -4.314 -11.052 1.00 0.00 C ATOM 431 SG CYS A 32 9.079 -3.357 -9.577 1.00 0.00 S ATOM 0 H CYS A 32 7.058 -2.015 -10.975 1.00 0.00 H new ATOM 0 HA CYS A 32 7.030 -4.555 -12.495 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.687 -5.377 -10.824 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.315 -4.104 -11.852 1.00 0.00 H new ATOM 436 N GLN A 33 5.632 -3.592 -9.749 1.00 0.00 N ATOM 437 CA GLN A 33 4.640 -3.933 -8.736 1.00 0.00 C ATOM 438 C GLN A 33 5.226 -4.888 -7.701 1.00 0.00 C ATOM 439 O GLN A 33 4.503 -5.669 -7.084 1.00 0.00 O ATOM 440 CB GLN A 33 3.408 -4.563 -9.389 1.00 0.00 C ATOM 441 CG GLN A 33 2.966 -3.856 -10.660 1.00 0.00 C ATOM 442 CD GLN A 33 3.659 -4.391 -11.897 1.00 0.00 C ATOM 443 OE1 GLN A 33 3.351 -5.484 -12.372 1.00 0.00 O ATOM 444 NE2 GLN A 33 4.603 -3.621 -12.426 1.00 0.00 N ATOM 0 H GLN A 33 5.870 -2.601 -9.790 1.00 0.00 H new ATOM 0 HA GLN A 33 4.344 -3.014 -8.230 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.622 -5.607 -9.619 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.585 -4.557 -8.674 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.888 -3.966 -10.776 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.169 -2.789 -10.567 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.826 -2.722 -11.999 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.105 -3.929 -13.259 1.00 0.00 H new ATOM 453 N ASN A 34 6.540 -4.820 -7.517 1.00 0.00 N ATOM 454 CA ASN A 34 7.223 -5.680 -6.557 1.00 0.00 C ATOM 455 C ASN A 34 7.756 -4.866 -5.381 1.00 0.00 C ATOM 456 O ASN A 34 8.388 -5.409 -4.475 1.00 0.00 O ATOM 457 CB ASN A 34 8.372 -6.426 -7.237 1.00 0.00 C ATOM 458 CG ASN A 34 7.931 -7.751 -7.829 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.222 -8.815 -7.283 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.225 -7.691 -8.952 1.00 0.00 N ATOM 0 H ASN A 34 7.153 -4.179 -8.020 1.00 0.00 H new ATOM 0 HA ASN A 34 6.502 -6.404 -6.178 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.792 -5.801 -8.025 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.167 -6.602 -6.512 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.901 -8.550 -9.397 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.007 -6.786 -9.370 1.00 0.00 H new ATOM 467 N GLU A 35 7.496 -3.563 -5.404 1.00 0.00 N ATOM 468 CA GLU A 35 7.950 -2.675 -4.340 1.00 0.00 C ATOM 469 C GLU A 35 6.788 -1.860 -3.779 1.00 0.00 C ATOM 470 O GLU A 35 5.708 -1.813 -4.367 1.00 0.00 O ATOM 471 CB GLU A 35 9.042 -1.738 -4.858 1.00 0.00 C ATOM 472 CG GLU A 35 9.787 -1.003 -3.757 1.00 0.00 C ATOM 473 CD GLU A 35 10.250 -1.928 -2.648 1.00 0.00 C ATOM 474 OE1 GLU A 35 11.373 -2.463 -2.750 1.00 0.00 O ATOM 475 OE2 GLU A 35 9.487 -2.117 -1.677 1.00 0.00 O ATOM 0 H GLU A 35 6.974 -3.099 -6.147 1.00 0.00 H new ATOM 0 HA GLU A 35 8.360 -3.290 -3.539 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.756 -2.316 -5.445 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.593 -1.008 -5.531 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.651 -0.494 -4.185 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.140 -0.233 -3.337 1.00 0.00 H new ATOM 482 N TRP A 36 7.019 -1.221 -2.638 1.00 0.00 N ATOM 483 CA TRP A 36 5.992 -0.408 -1.996 1.00 0.00 C ATOM 484 C TRP A 36 6.498 1.008 -1.743 1.00 0.00 C ATOM 485 O TRP A 36 7.690 1.220 -1.521 1.00 0.00 O ATOM 486 CB TRP A 36 5.553 -1.050 -0.679 1.00 0.00 C ATOM 487 CG TRP A 36 4.702 -2.269 -0.866 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.104 -3.571 -0.774 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.306 -2.299 -1.180 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.041 -4.409 -1.011 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.927 -3.654 -1.262 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.338 -1.315 -1.398 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.623 -4.045 -1.554 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.045 -1.705 -1.688 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.696 -3.060 -1.763 1.00 0.00 C ATOM 0 H TRP A 36 7.908 -1.250 -2.138 1.00 0.00 H new ATOM 0 HA TRP A 36 5.135 -0.353 -2.667 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.438 -1.319 -0.102 1.00 0.00 H new ATOM 0 HB3 TRP A 36 5.000 -0.316 -0.092 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.109 -3.894 -0.548 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.076 -5.428 -1.001 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.596 -0.268 -1.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.352 -5.089 -1.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.290 -0.952 -1.860 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.324 -3.332 -1.990 1.00 0.00 H new ATOM 506 N TYR A 37 5.585 1.972 -1.777 1.00 0.00 N ATOM 507 CA TYR A 37 5.940 3.369 -1.553 1.00 0.00 C ATOM 508 C TYR A 37 4.733 4.168 -1.072 1.00 0.00 C ATOM 509 O TYR A 37 3.713 4.248 -1.759 1.00 0.00 O ATOM 510 CB TYR A 37 6.497 3.987 -2.836 1.00 0.00 C ATOM 511 CG TYR A 37 7.790 3.356 -3.302 1.00 0.00 C ATOM 512 CD1 TYR A 37 9.014 3.783 -2.801 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.788 2.334 -4.242 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.198 3.210 -3.223 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.967 1.754 -4.669 1.00 0.00 C ATOM 516 CZ TYR A 37 10.169 2.195 -4.157 1.00 0.00 C ATOM 517 OH TYR A 37 11.345 1.621 -4.581 1.00 0.00 O ATOM 0 H TYR A 37 4.594 1.812 -1.957 1.00 0.00 H new ATOM 0 HA TYR A 37 6.706 3.403 -0.779 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.752 3.895 -3.627 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.660 5.053 -2.675 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.040 4.577 -2.069 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.849 1.987 -4.646 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.141 3.554 -2.824 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.947 0.959 -5.400 1.00 0.00 H new ATOM 0 HH TYR A 37 12.072 1.880 -3.977 1.00 0.00 H new ATOM 527 N CYS A 38 4.855 4.757 0.112 1.00 0.00 N ATOM 528 CA CYS A 38 3.776 5.551 0.687 1.00 0.00 C ATOM 529 C CYS A 38 3.364 6.676 -0.259 1.00 0.00 C ATOM 530 O CYS A 38 2.181 6.994 -0.383 1.00 0.00 O ATOM 531 CB CYS A 38 4.205 6.134 2.034 1.00 0.00 C ATOM 532 SG CYS A 38 5.321 7.568 1.902 1.00 0.00 S ATOM 0 H CYS A 38 5.691 4.699 0.693 1.00 0.00 H new ATOM 0 HA CYS A 38 2.918 4.896 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.315 6.430 2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.699 5.355 2.614 1.00 0.00 H new ATOM 537 N CYS A 39 4.348 7.272 -0.923 1.00 0.00 N ATOM 538 CA CYS A 39 4.088 8.362 -1.857 1.00 0.00 C ATOM 539 C CYS A 39 4.921 8.200 -3.125 1.00 0.00 C ATOM 540 O CYS A 39 5.944 7.516 -3.125 1.00 0.00 O ATOM 541 CB CYS A 39 4.393 9.708 -1.200 1.00 0.00 C ATOM 542 SG CYS A 39 3.097 10.295 -0.084 1.00 0.00 S ATOM 0 H CYS A 39 5.332 7.019 -0.832 1.00 0.00 H new ATOM 0 HA CYS A 39 3.033 8.331 -2.130 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.327 9.625 -0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.551 10.453 -1.980 1.00 0.00 H new ATOM 0 HG CYS A 39 2.298 9.312 0.208 1.00 0.00 H new ATOM 548 N ARG A 40 4.475 8.834 -4.204 1.00 0.00 N ATOM 549 CA ARG A 40 5.178 8.759 -5.480 1.00 0.00 C ATOM 550 C ARG A 40 6.614 9.255 -5.339 1.00 0.00 C ATOM 551 O ARG A 40 7.552 8.607 -5.801 1.00 0.00 O ATOM 552 CB ARG A 40 4.444 9.582 -6.540 1.00 0.00 C ATOM 553 CG ARG A 40 5.183 9.667 -7.865 1.00 0.00 C ATOM 554 CD ARG A 40 4.907 8.451 -8.736 1.00 0.00 C ATOM 555 NE ARG A 40 5.561 8.551 -10.039 1.00 0.00 N ATOM 556 CZ ARG A 40 5.776 7.510 -10.835 1.00 0.00 C ATOM 557 NH1 ARG A 40 5.390 6.297 -10.464 1.00 0.00 N ATOM 558 NH2 ARG A 40 6.377 7.682 -12.005 1.00 0.00 N ATOM 0 H ARG A 40 3.630 9.405 -4.221 1.00 0.00 H new ATOM 0 HA ARG A 40 5.202 7.715 -5.793 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.460 9.145 -6.710 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.283 10.590 -6.158 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.881 10.571 -8.394 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.254 9.748 -7.681 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.253 7.553 -8.225 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.832 8.343 -8.877 1.00 0.00 H new ATOM 0 HE ARG A 40 5.869 9.471 -10.354 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.927 6.162 -9.565 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.556 5.499 -11.077 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.674 8.614 -12.294 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.542 6.882 -12.616 1.00 0.00 H new ATOM 572 N GLU A 41 6.776 10.409 -4.700 1.00 0.00 N ATOM 573 CA GLU A 41 8.097 10.992 -4.500 1.00 0.00 C ATOM 574 C GLU A 41 9.090 9.938 -4.019 1.00 0.00 C ATOM 575 O GLU A 41 10.157 9.759 -4.608 1.00 0.00 O ATOM 576 CB GLU A 41 8.026 12.140 -3.491 1.00 0.00 C ATOM 577 CG GLU A 41 9.038 13.243 -3.751 1.00 0.00 C ATOM 578 CD GLU A 41 9.071 14.277 -2.642 1.00 0.00 C ATOM 579 OE1 GLU A 41 8.902 13.893 -1.466 1.00 0.00 O ATOM 580 OE2 GLU A 41 9.267 15.471 -2.951 1.00 0.00 O ATOM 0 H GLU A 41 6.009 10.958 -4.312 1.00 0.00 H new ATOM 0 HA GLU A 41 8.442 11.381 -5.458 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.023 12.567 -3.509 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.185 11.742 -2.489 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.029 12.803 -3.862 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.800 13.735 -4.694 1.00 0.00 H new ATOM 587 N CYS A 42 8.732 9.243 -2.945 1.00 0.00 N ATOM 588 CA CYS A 42 9.590 8.207 -2.382 1.00 0.00 C ATOM 589 C CYS A 42 9.998 7.199 -3.452 1.00 0.00 C ATOM 590 O CYS A 42 11.178 6.880 -3.600 1.00 0.00 O ATOM 591 CB CYS A 42 8.874 7.490 -1.236 1.00 0.00 C ATOM 592 SG CYS A 42 8.917 8.390 0.347 1.00 0.00 S ATOM 0 H CYS A 42 7.853 9.378 -2.446 1.00 0.00 H new ATOM 0 HA CYS A 42 10.490 8.685 -1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.835 7.324 -1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.327 6.509 -1.096 1.00 0.00 H new ATOM 597 N GLN A 43 9.015 6.702 -4.195 1.00 0.00 N ATOM 598 CA GLN A 43 9.272 5.730 -5.251 1.00 0.00 C ATOM 599 C GLN A 43 10.235 6.296 -6.289 1.00 0.00 C ATOM 600 O GLN A 43 10.777 5.560 -7.115 1.00 0.00 O ATOM 601 CB GLN A 43 7.962 5.318 -5.925 1.00 0.00 C ATOM 602 CG GLN A 43 8.141 4.283 -7.024 1.00 0.00 C ATOM 603 CD GLN A 43 6.855 3.999 -7.774 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.775 4.423 -7.361 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.964 3.279 -8.884 1.00 0.00 N ATOM 0 H GLN A 43 8.033 6.956 -4.085 1.00 0.00 H new ATOM 0 HA GLN A 43 9.731 4.851 -4.797 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.284 4.920 -5.170 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.486 6.204 -6.346 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.897 4.632 -7.727 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.515 3.357 -6.588 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.879 2.948 -9.189 1.00 0.00 H new ATOM 0 HE22 GLN A 43 6.133 3.057 -9.431 1.00 0.00 H new ATOM 614 N VAL A 44 10.445 7.607 -6.242 1.00 0.00 N ATOM 615 CA VAL A 44 11.344 8.272 -7.178 1.00 0.00 C ATOM 616 C VAL A 44 12.714 8.507 -6.551 1.00 0.00 C ATOM 617 O VAL A 44 13.736 8.486 -7.238 1.00 0.00 O ATOM 618 CB VAL A 44 10.768 9.621 -7.647 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.646 10.229 -8.730 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.340 9.447 -8.142 1.00 0.00 C ATOM 0 H VAL A 44 10.005 8.230 -5.565 1.00 0.00 H new ATOM 0 HA VAL A 44 11.450 7.612 -8.039 1.00 0.00 H new ATOM 0 HB VAL A 44 10.753 10.305 -6.798 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.223 11.182 -9.049 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.650 10.391 -8.337 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.695 9.551 -9.582 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.949 10.410 -8.470 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.327 8.747 -8.977 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.720 9.059 -7.334 1.00 0.00 H new ATOM 630 N LYS A 45 12.729 8.731 -5.241 1.00 0.00 N ATOM 631 CA LYS A 45 13.973 8.969 -4.519 1.00 0.00 C ATOM 632 C LYS A 45 14.785 7.683 -4.397 1.00 0.00 C ATOM 633 O LYS A 45 15.989 7.671 -4.657 1.00 0.00 O ATOM 634 CB LYS A 45 13.679 9.533 -3.127 1.00 0.00 C ATOM 635 CG LYS A 45 12.919 10.848 -3.152 1.00 0.00 C ATOM 636 CD LYS A 45 12.636 11.354 -1.748 1.00 0.00 C ATOM 637 CE LYS A 45 11.395 12.234 -1.712 1.00 0.00 C ATOM 638 NZ LYS A 45 10.939 12.493 -0.319 1.00 0.00 N ATOM 0 H LYS A 45 11.893 8.753 -4.658 1.00 0.00 H new ATOM 0 HA LYS A 45 14.558 9.696 -5.082 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.103 8.801 -2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.620 9.677 -2.596 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.497 11.593 -3.699 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.979 10.716 -3.689 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.502 10.507 -1.075 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.494 11.918 -1.384 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.607 13.182 -2.207 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.593 11.754 -2.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.082 13.082 -0.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.728 11.589 0.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.688 12.989 0.205 1.00 0.00 H new ATOM 652 N HIS A 46 14.119 6.603 -4.002 1.00 0.00 N ATOM 653 CA HIS A 46 14.780 5.312 -3.847 1.00 0.00 C ATOM 654 C HIS A 46 15.061 4.680 -5.207 1.00 0.00 C ATOM 655 O HIS A 46 15.830 3.724 -5.311 1.00 0.00 O ATOM 656 CB HIS A 46 13.918 4.372 -3.004 1.00 0.00 C ATOM 657 CG HIS A 46 14.508 3.005 -2.839 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.930 1.868 -3.363 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.632 2.596 -2.205 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.672 0.819 -3.057 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.711 1.234 -2.355 1.00 0.00 N ATOM 0 H HIS A 46 13.123 6.596 -3.783 1.00 0.00 H new ATOM 0 HA HIS A 46 15.730 5.476 -3.338 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.768 4.815 -2.020 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.935 4.281 -3.466 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.336 3.224 -1.679 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.464 -0.204 -3.334 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.452 0.639 -1.984 1.00 0.00 H new ATOM 669 N TRP A 47 14.434 5.219 -6.246 1.00 0.00 N ATOM 670 CA TRP A 47 14.616 4.707 -7.599 1.00 0.00 C ATOM 671 C TRP A 47 16.055 4.253 -7.820 1.00 0.00 C ATOM 672 O TRP A 47 16.307 3.085 -8.115 1.00 0.00 O ATOM 673 CB TRP A 47 14.243 5.777 -8.626 1.00 0.00 C ATOM 674 CG TRP A 47 14.312 5.291 -10.042 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.104 5.782 -11.040 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.556 4.219 -10.618 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.887 5.080 -12.202 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.943 4.116 -11.969 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.593 3.336 -10.123 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.397 3.165 -12.828 1.00 0.00 C ATOM 681 CZ3 TRP A 47 12.052 2.394 -10.977 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.456 2.314 -12.317 1.00 0.00 C ATOM 0 H TRP A 47 13.795 6.011 -6.177 1.00 0.00 H new ATOM 0 HA TRP A 47 13.959 3.847 -7.726 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.233 6.132 -8.420 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.911 6.631 -8.509 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.799 6.602 -10.932 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.354 5.250 -13.093 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.277 3.389 -9.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.706 3.102 -13.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.305 1.708 -10.606 1.00 0.00 H new ATOM 0 HH2 TRP A 47 12.015 1.565 -12.959 1.00 0.00 H new ATOM 693 N GLU A 48 16.994 5.183 -7.675 1.00 0.00 N ATOM 694 CA GLU A 48 18.407 4.876 -7.859 1.00 0.00 C ATOM 695 C GLU A 48 18.730 3.473 -7.351 1.00 0.00 C ATOM 696 O GLU A 48 19.485 2.731 -7.979 1.00 0.00 O ATOM 697 CB GLU A 48 19.275 5.906 -7.133 1.00 0.00 C ATOM 698 CG GLU A 48 20.765 5.721 -7.368 1.00 0.00 C ATOM 699 CD GLU A 48 21.602 6.757 -6.644 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.063 7.836 -6.320 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.798 6.488 -6.402 1.00 0.00 O ATOM 0 H GLU A 48 16.801 6.154 -7.431 1.00 0.00 H new ATOM 0 HA GLU A 48 18.625 4.916 -8.926 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.986 6.906 -7.458 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.075 5.848 -6.063 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.060 4.725 -7.038 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.970 5.776 -8.437 1.00 0.00 H new ATOM 708 N LYS A 49 18.153 3.117 -6.208 1.00 0.00 N ATOM 709 CA LYS A 49 18.378 1.805 -5.614 1.00 0.00 C ATOM 710 C LYS A 49 17.377 0.787 -6.150 1.00 0.00 C ATOM 711 O LYS A 49 17.716 -0.377 -6.367 1.00 0.00 O ATOM 712 CB LYS A 49 18.270 1.888 -4.089 1.00 0.00 C ATOM 713 CG LYS A 49 19.321 2.781 -3.453 1.00 0.00 C ATOM 714 CD LYS A 49 18.798 4.191 -3.236 1.00 0.00 C ATOM 715 CE LYS A 49 19.924 5.214 -3.266 1.00 0.00 C ATOM 716 NZ LYS A 49 19.430 6.572 -3.626 1.00 0.00 N ATOM 0 H LYS A 49 17.526 3.719 -5.675 1.00 0.00 H new ATOM 0 HA LYS A 49 19.382 1.478 -5.884 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.280 2.259 -3.823 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.357 0.885 -3.672 1.00 0.00 H new ATOM 0 HG2 LYS A 49 19.631 2.356 -2.498 1.00 0.00 H new ATOM 0 HG3 LYS A 49 20.205 2.814 -4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 49 18.066 4.431 -4.007 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.281 4.245 -2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.408 5.250 -2.290 1.00 0.00 H new ATOM 0 HE3 LYS A 49 20.681 4.900 -3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 19.986 6.944 -4.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 18.428 6.516 -3.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 19.531 7.206 -2.808 1.00 0.00 H new ATOM 730 N HIS A 50 16.142 1.232 -6.363 1.00 0.00 N ATOM 731 CA HIS A 50 15.093 0.359 -6.876 1.00 0.00 C ATOM 732 C HIS A 50 15.334 0.025 -8.345 1.00 0.00 C ATOM 733 O HIS A 50 15.541 -1.134 -8.702 1.00 0.00 O ATOM 734 CB HIS A 50 13.724 1.020 -6.709 1.00 0.00 C ATOM 735 CG HIS A 50 12.580 0.135 -7.098 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.439 -1.158 -6.638 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.519 0.363 -7.906 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.341 -1.687 -7.148 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.764 -0.784 -7.921 1.00 0.00 N ATOM 0 H HIS A 50 15.844 2.192 -6.188 1.00 0.00 H new ATOM 0 HA HIS A 50 15.113 -0.568 -6.303 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.601 1.323 -5.669 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.692 1.928 -7.312 1.00 0.00 H new ATOM 0 HD1 HIS A 50 13.082 -1.632 -6.003 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.306 1.277 -8.440 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.977 -2.687 -6.964 1.00 0.00 H new ATOM 747 N GLY A 51 15.305 1.049 -9.193 1.00 0.00 N ATOM 748 CA GLY A 51 15.521 0.842 -10.613 1.00 0.00 C ATOM 749 C GLY A 51 16.556 -0.229 -10.892 1.00 0.00 C ATOM 750 O GLY A 51 16.515 -0.887 -11.932 1.00 0.00 O ATOM 0 H GLY A 51 15.136 2.018 -8.922 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.578 0.563 -11.084 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.840 1.779 -11.069 1.00 0.00 H new ATOM 754 N LYS A 52 17.490 -0.404 -9.963 1.00 0.00 N ATOM 755 CA LYS A 52 18.542 -1.402 -10.113 1.00 0.00 C ATOM 756 C LYS A 52 17.953 -2.764 -10.466 1.00 0.00 C ATOM 757 O LYS A 52 18.380 -3.406 -11.427 1.00 0.00 O ATOM 758 CB LYS A 52 19.361 -1.507 -8.824 1.00 0.00 C ATOM 759 CG LYS A 52 20.144 -0.248 -8.497 1.00 0.00 C ATOM 760 CD LYS A 52 21.009 -0.434 -7.261 1.00 0.00 C ATOM 761 CE LYS A 52 22.265 0.422 -7.326 1.00 0.00 C ATOM 762 NZ LYS A 52 22.797 0.729 -5.969 1.00 0.00 N ATOM 0 H LYS A 52 17.540 0.133 -9.097 1.00 0.00 H new ATOM 0 HA LYS A 52 19.195 -1.086 -10.927 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.691 -1.733 -7.995 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.054 -2.344 -8.911 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.773 0.021 -9.345 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.453 0.580 -8.338 1.00 0.00 H new ATOM 0 HD2 LYS A 52 20.435 -0.173 -6.372 1.00 0.00 H new ATOM 0 HD3 LYS A 52 21.287 -1.484 -7.165 1.00 0.00 H new ATOM 0 HE2 LYS A 52 23.028 -0.096 -7.907 1.00 0.00 H new ATOM 0 HE3 LYS A 52 22.044 1.353 -7.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.653 1.314 -6.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 22.078 1.246 -5.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 23.032 -0.158 -5.479 1.00 0.00 H new ATOM 776 N THR A 53 16.970 -3.200 -9.685 1.00 0.00 N ATOM 777 CA THR A 53 16.323 -4.485 -9.916 1.00 0.00 C ATOM 778 C THR A 53 14.921 -4.300 -10.484 1.00 0.00 C ATOM 779 O THR A 53 14.273 -5.265 -10.891 1.00 0.00 O ATOM 780 CB THR A 53 16.234 -5.310 -8.618 1.00 0.00 C ATOM 781 OG1 THR A 53 15.302 -4.705 -7.715 1.00 0.00 O ATOM 782 CG2 THR A 53 17.597 -5.418 -7.951 1.00 0.00 C ATOM 0 H THR A 53 16.604 -2.681 -8.886 1.00 0.00 H new ATOM 0 HA THR A 53 16.937 -5.023 -10.639 1.00 0.00 H new ATOM 0 HB THR A 53 15.892 -6.313 -8.874 1.00 0.00 H new ATOM 0 HG1 THR A 53 15.250 -5.237 -6.893 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.509 -6.005 -7.037 1.00 0.00 H new ATOM 0 HG22 THR A 53 18.297 -5.906 -8.630 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.963 -4.421 -7.708 1.00 0.00 H new ATOM 790 N CYS A 54 14.457 -3.055 -10.510 1.00 0.00 N ATOM 791 CA CYS A 54 13.131 -2.743 -11.028 1.00 0.00 C ATOM 792 C CYS A 54 12.883 -3.458 -12.354 1.00 0.00 C ATOM 793 O CYS A 54 13.815 -3.953 -12.988 1.00 0.00 O ATOM 794 CB CYS A 54 12.976 -1.232 -11.215 1.00 0.00 C ATOM 795 SG CYS A 54 11.279 -0.703 -11.617 1.00 0.00 S ATOM 0 H CYS A 54 14.981 -2.245 -10.178 1.00 0.00 H new ATOM 0 HA CYS A 54 12.394 -3.091 -10.304 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.295 -0.729 -10.302 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.645 -0.904 -12.010 1.00 0.00 H new ATOM 800 N SER A 55 11.620 -3.508 -12.766 1.00 0.00 N ATOM 801 CA SER A 55 11.249 -4.165 -14.013 1.00 0.00 C ATOM 802 C SER A 55 11.636 -5.641 -13.986 1.00 0.00 C ATOM 803 O SER A 55 12.098 -6.191 -14.985 1.00 0.00 O ATOM 804 CB SER A 55 11.921 -3.471 -15.200 1.00 0.00 C ATOM 805 OG SER A 55 11.322 -3.860 -16.424 1.00 0.00 O ATOM 0 H SER A 55 10.837 -3.101 -12.254 1.00 0.00 H new ATOM 0 HA SER A 55 10.167 -4.093 -14.125 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.847 -2.390 -15.083 1.00 0.00 H new ATOM 0 HB3 SER A 55 12.983 -3.718 -15.216 1.00 0.00 H new ATOM 0 HG SER A 55 11.374 -4.834 -16.518 1.00 0.00 H new ATOM 811 N GLY A 56 11.445 -6.276 -12.834 1.00 0.00 N ATOM 812 CA GLY A 56 11.779 -7.681 -12.697 1.00 0.00 C ATOM 813 C GLY A 56 11.018 -8.556 -13.673 1.00 0.00 C ATOM 814 O GLY A 56 11.301 -8.579 -14.871 1.00 0.00 O ATOM 0 H GLY A 56 11.065 -5.842 -11.993 1.00 0.00 H new ATOM 0 HA2 GLY A 56 12.850 -7.814 -12.853 1.00 0.00 H new ATOM 0 HA3 GLY A 56 11.563 -8.005 -11.679 1.00 0.00 H new ATOM 818 N PRO A 57 10.027 -9.299 -13.158 1.00 0.00 N ATOM 819 CA PRO A 57 9.203 -10.194 -13.976 1.00 0.00 C ATOM 820 C PRO A 57 8.275 -9.432 -14.916 1.00 0.00 C ATOM 821 O PRO A 57 7.092 -9.255 -14.628 1.00 0.00 O ATOM 822 CB PRO A 57 8.389 -10.973 -12.939 1.00 0.00 C ATOM 823 CG PRO A 57 8.333 -10.077 -11.750 1.00 0.00 C ATOM 824 CD PRO A 57 9.633 -9.321 -11.740 1.00 0.00 C ATOM 0 HA PRO A 57 9.810 -10.825 -14.625 1.00 0.00 H new ATOM 0 HB2 PRO A 57 7.390 -11.201 -13.310 1.00 0.00 H new ATOM 0 HB3 PRO A 57 8.864 -11.924 -12.696 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.485 -9.395 -11.815 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.209 -10.653 -10.833 1.00 0.00 H new ATOM 0 HD2 PRO A 57 9.509 -8.314 -11.342 1.00 0.00 H new ATOM 0 HD3 PRO A 57 10.382 -9.818 -11.123 1.00 0.00 H new ATOM 832 N SER A 58 8.821 -8.982 -16.042 1.00 0.00 N ATOM 833 CA SER A 58 8.043 -8.235 -17.023 1.00 0.00 C ATOM 834 C SER A 58 6.624 -8.787 -17.125 1.00 0.00 C ATOM 835 O SER A 58 6.418 -10.000 -17.151 1.00 0.00 O ATOM 836 CB SER A 58 8.723 -8.290 -18.393 1.00 0.00 C ATOM 837 OG SER A 58 8.742 -9.613 -18.900 1.00 0.00 O ATOM 0 H SER A 58 9.799 -9.122 -16.297 1.00 0.00 H new ATOM 0 HA SER A 58 7.988 -7.197 -16.693 1.00 0.00 H new ATOM 0 HB2 SER A 58 8.197 -7.638 -19.090 1.00 0.00 H new ATOM 0 HB3 SER A 58 9.743 -7.914 -18.312 1.00 0.00 H new ATOM 0 HG SER A 58 9.180 -9.621 -19.777 1.00 0.00 H new ATOM 843 N SER A 59 5.649 -7.886 -17.183 1.00 0.00 N ATOM 844 CA SER A 59 4.248 -8.281 -17.279 1.00 0.00 C ATOM 845 C SER A 59 3.353 -7.063 -17.485 1.00 0.00 C ATOM 846 O SER A 59 3.624 -5.983 -16.959 1.00 0.00 O ATOM 847 CB SER A 59 3.822 -9.034 -16.017 1.00 0.00 C ATOM 848 OG SER A 59 2.773 -9.945 -16.297 1.00 0.00 O ATOM 0 H SER A 59 5.803 -6.878 -17.165 1.00 0.00 H new ATOM 0 HA SER A 59 4.139 -8.939 -18.141 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.676 -9.573 -15.605 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.497 -8.323 -15.257 1.00 0.00 H new ATOM 0 HG SER A 59 2.520 -10.415 -15.475 1.00 0.00 H new ATOM 854 N GLY A 60 2.284 -7.244 -18.254 1.00 0.00 N ATOM 855 CA GLY A 60 1.365 -6.153 -18.517 1.00 0.00 C ATOM 856 C GLY A 60 1.197 -5.236 -17.322 1.00 0.00 C ATOM 857 O GLY A 60 1.068 -5.728 -16.202 1.00 0.00 O ATOM 0 H GLY A 60 2.038 -8.128 -18.700 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.726 -5.574 -19.367 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.394 -6.560 -18.798 1.00 0.00 H new TER 861 GLY A 60 HETATM 862 ZN ZN A 201 9.706 -1.156 -9.971 1.00 0.00 ZN HETATM 863 ZN ZN A 401 7.580 7.047 1.705 1.00 0.00 ZN