USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 431 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 42 HIS HD1 : A 42 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -174:sc= 0 (180deg=-0.0262) 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 USER MOD Single : A 8 GLN : amide:sc= -0.2 K(o=-0.2,f=-2.9!) USER MOD Single : A 10 SER OG : rot 43:sc= 0.471 USER MOD Single : A 13 GLN : amide:sc= -0.0357 K(o=-0.036,f=-1.7!) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -115:sc= -2.04 (180deg=-3.78!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.00166 USER MOD Single : A 36 THR OG1 : rot -70:sc= 0.12 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot -57:sc= 0.059 USER MOD Single : A 63 SER OG : rot 47:sc= 0.926 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.137 -35.350 -9.015 1.00 0.00 N ATOM 2 CA GLY A 1 -20.336 -34.232 -8.551 1.00 0.00 C ATOM 3 C GLY A 1 -21.162 -33.190 -7.823 1.00 0.00 C ATOM 4 O GLY A 1 -20.744 -32.669 -6.789 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.514 -36.081 -9.415 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.671 -35.749 -8.217 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.800 -35.022 -9.746 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.554 -34.600 -7.887 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.839 -33.767 -9.402 1.00 0.00 H new ATOM 8 N SER A 2 -22.337 -32.884 -8.365 1.00 0.00 N ATOM 9 CA SER A 2 -23.221 -31.893 -7.762 1.00 0.00 C ATOM 10 C SER A 2 -22.509 -30.553 -7.608 1.00 0.00 C ATOM 11 O SER A 2 -22.638 -29.883 -6.583 1.00 0.00 O ATOM 12 CB SER A 2 -23.715 -32.381 -6.399 1.00 0.00 C ATOM 13 OG SER A 2 -24.814 -33.265 -6.542 1.00 0.00 O ATOM 0 H SER A 2 -22.698 -33.308 -9.220 1.00 0.00 H new ATOM 0 HA SER A 2 -24.077 -31.756 -8.422 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.904 -32.886 -5.874 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.008 -31.527 -5.788 1.00 0.00 H new ATOM 0 HG SER A 2 -25.110 -33.564 -5.657 1.00 0.00 H new ATOM 19 N SER A 3 -21.757 -30.168 -8.634 1.00 0.00 N ATOM 20 CA SER A 3 -21.020 -28.909 -8.611 1.00 0.00 C ATOM 21 C SER A 3 -21.751 -27.838 -9.415 1.00 0.00 C ATOM 22 O SER A 3 -22.653 -28.139 -10.195 1.00 0.00 O ATOM 23 CB SER A 3 -19.610 -29.109 -9.171 1.00 0.00 C ATOM 24 OG SER A 3 -18.696 -28.199 -8.585 1.00 0.00 O ATOM 0 H SER A 3 -21.642 -30.709 -9.491 1.00 0.00 H new ATOM 0 HA SER A 3 -20.948 -28.577 -7.575 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.282 -30.131 -8.983 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.622 -28.972 -10.252 1.00 0.00 H new ATOM 0 HG SER A 3 -17.802 -28.348 -8.958 1.00 0.00 H new ATOM 30 N GLY A 4 -21.354 -26.584 -9.217 1.00 0.00 N ATOM 31 CA GLY A 4 -21.982 -25.486 -9.929 1.00 0.00 C ATOM 32 C GLY A 4 -21.998 -24.205 -9.120 1.00 0.00 C ATOM 33 O GLY A 4 -21.023 -23.877 -8.444 1.00 0.00 O ATOM 0 H GLY A 4 -20.609 -26.309 -8.577 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.452 -25.314 -10.866 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -23.004 -25.762 -10.187 1.00 0.00 H new ATOM 37 N SER A 5 -23.108 -23.477 -9.190 1.00 0.00 N ATOM 38 CA SER A 5 -23.245 -22.221 -8.462 1.00 0.00 C ATOM 39 C SER A 5 -23.438 -22.475 -6.971 1.00 0.00 C ATOM 40 O SER A 5 -24.565 -22.513 -6.477 1.00 0.00 O ATOM 41 CB SER A 5 -24.425 -21.415 -9.011 1.00 0.00 C ATOM 42 OG SER A 5 -24.609 -20.217 -8.278 1.00 0.00 O ATOM 0 H SER A 5 -23.925 -23.735 -9.743 1.00 0.00 H new ATOM 0 HA SER A 5 -22.328 -21.648 -8.599 1.00 0.00 H new ATOM 0 HB2 SER A 5 -24.251 -21.180 -10.061 1.00 0.00 H new ATOM 0 HB3 SER A 5 -25.333 -22.016 -8.965 1.00 0.00 H new ATOM 0 HG SER A 5 -25.367 -19.720 -8.649 1.00 0.00 H new ATOM 48 N SER A 6 -22.330 -22.650 -6.258 1.00 0.00 N ATOM 49 CA SER A 6 -22.376 -22.904 -4.823 1.00 0.00 C ATOM 50 C SER A 6 -23.086 -21.769 -4.092 1.00 0.00 C ATOM 51 O SER A 6 -24.036 -21.996 -3.344 1.00 0.00 O ATOM 52 CB SER A 6 -20.960 -23.076 -4.269 1.00 0.00 C ATOM 53 OG SER A 6 -20.983 -23.695 -2.995 1.00 0.00 O ATOM 0 H SER A 6 -21.389 -22.621 -6.651 1.00 0.00 H new ATOM 0 HA SER A 6 -22.937 -23.824 -4.660 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.367 -23.677 -4.958 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.474 -22.103 -4.195 1.00 0.00 H new ATOM 0 HG SER A 6 -20.066 -23.795 -2.663 1.00 0.00 H new ATOM 59 N GLY A 7 -22.617 -20.545 -4.315 1.00 0.00 N ATOM 60 CA GLY A 7 -23.218 -19.392 -3.671 1.00 0.00 C ATOM 61 C GLY A 7 -22.744 -18.082 -4.268 1.00 0.00 C ATOM 62 O GLY A 7 -23.072 -17.759 -5.410 1.00 0.00 O ATOM 0 H GLY A 7 -21.832 -20.332 -4.930 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -24.303 -19.456 -3.757 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -22.981 -19.410 -2.607 1.00 0.00 H new ATOM 66 N GLN A 8 -21.973 -17.325 -3.495 1.00 0.00 N ATOM 67 CA GLN A 8 -21.456 -16.042 -3.954 1.00 0.00 C ATOM 68 C GLN A 8 -22.508 -15.288 -4.760 1.00 0.00 C ATOM 69 O GLN A 8 -22.277 -14.876 -5.897 1.00 0.00 O ATOM 70 CB GLN A 8 -20.198 -16.248 -4.801 1.00 0.00 C ATOM 71 CG GLN A 8 -18.948 -16.514 -3.979 1.00 0.00 C ATOM 72 CD GLN A 8 -18.374 -15.252 -3.364 1.00 0.00 C ATOM 73 OE1 GLN A 8 -19.087 -14.269 -3.158 1.00 0.00 O ATOM 74 NE2 GLN A 8 -17.080 -15.273 -3.068 1.00 0.00 N ATOM 0 H GLN A 8 -21.692 -17.578 -2.548 1.00 0.00 H new ATOM 0 HA GLN A 8 -21.201 -15.447 -3.077 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -20.361 -17.085 -5.481 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -20.036 -15.364 -5.417 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -19.183 -17.225 -3.187 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -18.194 -16.980 -4.613 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -16.527 -16.109 -3.256 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -16.638 -14.453 -2.653 1.00 0.00 H new ATOM 83 N PRO A 9 -23.693 -15.103 -4.161 1.00 0.00 N ATOM 84 CA PRO A 9 -24.805 -14.397 -4.805 1.00 0.00 C ATOM 85 C PRO A 9 -24.536 -12.904 -4.953 1.00 0.00 C ATOM 86 O PRO A 9 -25.379 -12.158 -5.452 1.00 0.00 O ATOM 87 CB PRO A 9 -25.978 -14.638 -3.851 1.00 0.00 C ATOM 88 CG PRO A 9 -25.344 -14.876 -2.524 1.00 0.00 C ATOM 89 CD PRO A 9 -24.039 -15.567 -2.807 1.00 0.00 C ATOM 0 HA PRO A 9 -24.982 -14.755 -5.819 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -26.647 -13.778 -3.821 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -26.574 -15.495 -4.165 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -25.182 -13.937 -1.995 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -25.983 -15.492 -1.891 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -23.274 -15.293 -2.081 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -24.142 -16.651 -2.768 1.00 0.00 H new ATOM 97 N SER A 10 -23.357 -12.473 -4.516 1.00 0.00 N ATOM 98 CA SER A 10 -22.978 -11.067 -4.597 1.00 0.00 C ATOM 99 C SER A 10 -22.271 -10.770 -5.916 1.00 0.00 C ATOM 100 O SER A 10 -21.187 -11.281 -6.198 1.00 0.00 O ATOM 101 CB SER A 10 -22.071 -10.693 -3.424 1.00 0.00 C ATOM 102 OG SER A 10 -20.914 -11.510 -3.393 1.00 0.00 O ATOM 0 H SER A 10 -22.647 -13.078 -4.102 1.00 0.00 H new ATOM 0 HA SER A 10 -23.887 -10.468 -4.549 1.00 0.00 H new ATOM 0 HB2 SER A 10 -21.779 -9.646 -3.506 1.00 0.00 H new ATOM 0 HB3 SER A 10 -22.620 -10.799 -2.488 1.00 0.00 H new ATOM 0 HG SER A 10 -20.561 -11.612 -4.301 1.00 0.00 H new ATOM 108 N PRO A 11 -22.899 -9.924 -6.746 1.00 0.00 N ATOM 109 CA PRO A 11 -22.349 -9.538 -8.049 1.00 0.00 C ATOM 110 C PRO A 11 -21.117 -8.650 -7.918 1.00 0.00 C ATOM 111 O PRO A 11 -21.191 -7.505 -7.471 1.00 0.00 O ATOM 112 CB PRO A 11 -23.497 -8.766 -8.704 1.00 0.00 C ATOM 113 CG PRO A 11 -24.303 -8.246 -7.564 1.00 0.00 C ATOM 114 CD PRO A 11 -24.194 -9.277 -6.475 1.00 0.00 C ATOM 0 HA PRO A 11 -22.016 -10.403 -8.623 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -23.123 -7.954 -9.327 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -24.093 -9.413 -9.347 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -23.925 -7.281 -7.227 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -25.342 -8.096 -7.857 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -24.216 -8.820 -5.486 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -25.016 -9.992 -6.514 1.00 0.00 H new ATOM 122 N PRO A 12 -19.954 -9.187 -8.317 1.00 0.00 N ATOM 123 CA PRO A 12 -18.683 -8.460 -8.254 1.00 0.00 C ATOM 124 C PRO A 12 -18.617 -7.321 -9.266 1.00 0.00 C ATOM 125 O PRO A 12 -18.149 -7.504 -10.390 1.00 0.00 O ATOM 126 CB PRO A 12 -17.644 -9.533 -8.588 1.00 0.00 C ATOM 127 CG PRO A 12 -18.386 -10.542 -9.394 1.00 0.00 C ATOM 128 CD PRO A 12 -19.791 -10.546 -8.860 1.00 0.00 C ATOM 0 HA PRO A 12 -18.531 -7.988 -7.284 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.809 -9.114 -9.150 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.229 -9.977 -7.683 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -18.372 -10.283 -10.453 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.930 -11.528 -9.301 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -20.518 -10.755 -9.644 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -19.926 -11.305 -8.090 1.00 0.00 H new ATOM 136 N GLN A 13 -19.088 -6.146 -8.860 1.00 0.00 N ATOM 137 CA GLN A 13 -19.081 -4.978 -9.733 1.00 0.00 C ATOM 138 C GLN A 13 -17.832 -4.134 -9.504 1.00 0.00 C ATOM 139 O GLN A 13 -17.855 -3.168 -8.741 1.00 0.00 O ATOM 140 CB GLN A 13 -20.333 -4.132 -9.496 1.00 0.00 C ATOM 141 CG GLN A 13 -20.487 -3.661 -8.059 1.00 0.00 C ATOM 142 CD GLN A 13 -21.899 -3.211 -7.740 1.00 0.00 C ATOM 143 OE1 GLN A 13 -22.809 -3.360 -8.556 1.00 0.00 O ATOM 144 NE2 GLN A 13 -22.089 -2.657 -6.549 1.00 0.00 N ATOM 0 H GLN A 13 -19.479 -5.978 -7.933 1.00 0.00 H new ATOM 0 HA GLN A 13 -19.076 -5.327 -10.766 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -20.304 -3.263 -10.153 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -21.212 -4.713 -9.775 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -20.206 -4.469 -7.384 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -19.797 -2.838 -7.875 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -21.306 -2.553 -5.904 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -23.018 -2.335 -6.279 1.00 0.00 H new ATOM 153 N ARG A 14 -16.743 -4.506 -10.168 1.00 0.00 N ATOM 154 CA ARG A 14 -15.483 -3.784 -10.036 1.00 0.00 C ATOM 155 C ARG A 14 -15.286 -3.293 -8.604 1.00 0.00 C ATOM 156 O ARG A 14 -15.034 -2.114 -8.356 1.00 0.00 O ATOM 157 CB ARG A 14 -15.446 -2.599 -11.002 1.00 0.00 C ATOM 158 CG ARG A 14 -14.048 -2.053 -11.243 1.00 0.00 C ATOM 159 CD ARG A 14 -14.087 -0.730 -11.992 1.00 0.00 C ATOM 160 NE ARG A 14 -12.759 -0.140 -12.132 1.00 0.00 N ATOM 161 CZ ARG A 14 -12.532 1.030 -12.717 1.00 0.00 C ATOM 162 NH1 ARG A 14 -13.541 1.733 -13.215 1.00 0.00 N ATOM 163 NH2 ARG A 14 -11.295 1.501 -12.806 1.00 0.00 N ATOM 0 H ARG A 14 -16.708 -5.303 -10.803 1.00 0.00 H new ATOM 0 HA ARG A 14 -14.672 -4.470 -10.282 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -15.877 -2.905 -11.955 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -16.076 -1.801 -10.609 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -13.540 -1.917 -10.288 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -13.467 -2.778 -11.813 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -14.520 -0.886 -12.980 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -14.739 -0.034 -11.464 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.961 -0.655 -11.760 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -14.494 1.375 -13.149 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -13.364 2.632 -13.664 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.516 0.964 -12.425 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.123 2.400 -13.256 1.00 0.00 H new ATOM 177 N PRO A 15 -15.404 -4.217 -7.640 1.00 0.00 N ATOM 178 CA PRO A 15 -15.243 -3.902 -6.217 1.00 0.00 C ATOM 179 C PRO A 15 -13.799 -3.569 -5.857 1.00 0.00 C ATOM 180 O PRO A 15 -12.892 -4.366 -6.091 1.00 0.00 O ATOM 181 CB PRO A 15 -15.685 -5.189 -5.516 1.00 0.00 C ATOM 182 CG PRO A 15 -15.452 -6.266 -6.519 1.00 0.00 C ATOM 183 CD PRO A 15 -15.703 -5.642 -7.864 1.00 0.00 C ATOM 0 HA PRO A 15 -15.819 -3.023 -5.927 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -15.109 -5.363 -4.607 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -16.734 -5.140 -5.224 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.434 -6.649 -6.451 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -16.122 -7.109 -6.349 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -15.060 -6.071 -8.633 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -16.732 -5.790 -8.190 1.00 0.00 H new ATOM 191 N ASN A 16 -13.594 -2.386 -5.287 1.00 0.00 N ATOM 192 CA ASN A 16 -12.259 -1.948 -4.895 1.00 0.00 C ATOM 193 C ASN A 16 -11.746 -2.761 -3.710 1.00 0.00 C ATOM 194 O ASN A 16 -12.140 -2.528 -2.567 1.00 0.00 O ATOM 195 CB ASN A 16 -12.272 -0.460 -4.539 1.00 0.00 C ATOM 196 CG ASN A 16 -12.245 0.429 -5.768 1.00 0.00 C ATOM 197 OD1 ASN A 16 -12.535 -0.018 -6.877 1.00 0.00 O ATOM 198 ND2 ASN A 16 -11.893 1.695 -5.574 1.00 0.00 N ATOM 0 H ASN A 16 -14.335 -1.714 -5.086 1.00 0.00 H new ATOM 0 HA ASN A 16 -11.589 -2.107 -5.740 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -13.163 -0.237 -3.952 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.411 -0.232 -3.910 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.855 2.340 -6.363 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.661 2.022 -4.636 1.00 0.00 H new ATOM 205 N ARG A 17 -10.865 -3.715 -3.992 1.00 0.00 N ATOM 206 CA ARG A 17 -10.298 -4.563 -2.951 1.00 0.00 C ATOM 207 C ARG A 17 -8.816 -4.258 -2.747 1.00 0.00 C ATOM 208 O ARG A 17 -8.045 -4.203 -3.706 1.00 0.00 O ATOM 209 CB ARG A 17 -10.480 -6.039 -3.309 1.00 0.00 C ATOM 210 CG ARG A 17 -11.850 -6.589 -2.945 1.00 0.00 C ATOM 211 CD ARG A 17 -11.851 -8.110 -2.923 1.00 0.00 C ATOM 212 NE ARG A 17 -11.538 -8.676 -4.232 1.00 0.00 N ATOM 213 CZ ARG A 17 -11.477 -9.981 -4.473 1.00 0.00 C ATOM 214 NH1 ARG A 17 -11.706 -10.850 -3.498 1.00 0.00 N ATOM 215 NH2 ARG A 17 -11.186 -10.420 -5.691 1.00 0.00 N ATOM 0 H ARG A 17 -10.528 -3.920 -4.933 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.826 -4.354 -2.021 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.319 -6.167 -4.379 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.715 -6.625 -2.799 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.148 -6.210 -1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.589 -6.234 -3.663 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.123 -8.463 -2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -12.828 -8.467 -2.598 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.356 -8.034 -5.004 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.930 -10.517 -2.560 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.659 -11.851 -3.686 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.009 -9.755 -6.444 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.140 -11.422 -5.874 1.00 0.00 H new ATOM 229 N CYS A 18 -8.426 -4.059 -1.493 1.00 0.00 N ATOM 230 CA CYS A 18 -7.038 -3.758 -1.162 1.00 0.00 C ATOM 231 C CYS A 18 -6.095 -4.779 -1.792 1.00 0.00 C ATOM 232 O CYS A 18 -6.266 -5.987 -1.622 1.00 0.00 O ATOM 233 CB CYS A 18 -6.846 -3.737 0.356 1.00 0.00 C ATOM 234 SG CYS A 18 -5.217 -3.123 0.891 1.00 0.00 S ATOM 0 H CYS A 18 -9.052 -4.101 -0.689 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.800 -2.773 -1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.621 -3.113 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.987 -4.746 0.743 1.00 0.00 H new ATOM 239 N THR A 19 -5.098 -4.286 -2.519 1.00 0.00 N ATOM 240 CA THR A 19 -4.128 -5.154 -3.175 1.00 0.00 C ATOM 241 C THR A 19 -3.132 -5.724 -2.171 1.00 0.00 C ATOM 242 O THR A 19 -2.144 -6.353 -2.549 1.00 0.00 O ATOM 243 CB THR A 19 -3.356 -4.404 -4.276 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.248 -3.557 -5.010 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.681 -5.381 -5.226 1.00 0.00 C ATOM 0 H THR A 19 -4.941 -3.289 -2.669 1.00 0.00 H new ATOM 0 HA THR A 19 -4.691 -5.970 -3.628 1.00 0.00 H new ATOM 0 HB THR A 19 -2.587 -3.796 -3.799 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.749 -3.082 -5.707 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.142 -4.827 -5.995 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.981 -6.004 -4.670 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.436 -6.012 -5.695 1.00 0.00 H new ATOM 253 N VAL A 20 -3.399 -5.500 -0.888 1.00 0.00 N ATOM 254 CA VAL A 20 -2.527 -5.992 0.172 1.00 0.00 C ATOM 255 C VAL A 20 -3.255 -6.996 1.060 1.00 0.00 C ATOM 256 O VAL A 20 -2.716 -8.052 1.392 1.00 0.00 O ATOM 257 CB VAL A 20 -1.999 -4.839 1.045 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.354 -5.381 2.312 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.015 -3.984 0.260 1.00 0.00 C ATOM 0 H VAL A 20 -4.212 -4.981 -0.558 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.685 -6.484 -0.314 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.841 -4.210 1.335 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.987 -4.552 2.917 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.091 -5.947 2.882 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.522 -6.033 2.046 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.652 -3.174 0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.174 -4.599 -0.061 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.513 -3.566 -0.615 1.00 0.00 H new ATOM 269 N CYS A 21 -4.482 -6.659 1.441 1.00 0.00 N ATOM 270 CA CYS A 21 -5.285 -7.530 2.291 1.00 0.00 C ATOM 271 C CYS A 21 -6.646 -7.805 1.658 1.00 0.00 C ATOM 272 O CYS A 21 -7.412 -8.636 2.145 1.00 0.00 O ATOM 273 CB CYS A 21 -5.472 -6.898 3.672 1.00 0.00 C ATOM 274 SG CYS A 21 -6.510 -5.402 3.671 1.00 0.00 S ATOM 0 H CYS A 21 -4.942 -5.789 1.175 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.756 -8.477 2.400 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.917 -7.636 4.340 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.493 -6.648 4.081 1.00 0.00 H new ATOM 279 N ARG A 22 -6.938 -7.101 0.569 1.00 0.00 N ATOM 280 CA ARG A 22 -8.206 -7.268 -0.132 1.00 0.00 C ATOM 281 C ARG A 22 -9.382 -7.100 0.826 1.00 0.00 C ATOM 282 O ARG A 22 -10.237 -7.979 0.937 1.00 0.00 O ATOM 283 CB ARG A 22 -8.268 -8.645 -0.796 1.00 0.00 C ATOM 284 CG ARG A 22 -7.119 -8.910 -1.755 1.00 0.00 C ATOM 285 CD ARG A 22 -7.405 -8.343 -3.137 1.00 0.00 C ATOM 286 NE ARG A 22 -6.664 -9.045 -4.181 1.00 0.00 N ATOM 287 CZ ARG A 22 -7.060 -9.107 -5.448 1.00 0.00 C ATOM 288 NH1 ARG A 22 -8.182 -8.511 -5.825 1.00 0.00 N ATOM 289 NH2 ARG A 22 -6.331 -9.766 -6.340 1.00 0.00 N ATOM 0 H ARG A 22 -6.314 -6.410 0.153 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.272 -6.498 -0.901 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.269 -9.413 -0.022 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.210 -8.736 -1.337 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.205 -8.466 -1.361 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.946 -9.984 -1.830 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.473 -8.411 -3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.143 -7.285 -3.156 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.795 -9.513 -3.924 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.744 -8.003 -5.142 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.484 -8.560 -6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.467 -10.225 -6.053 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.635 -9.813 -7.312 1.00 0.00 H new ATOM 303 N LYS A 23 -9.418 -5.965 1.516 1.00 0.00 N ATOM 304 CA LYS A 23 -10.489 -5.680 2.464 1.00 0.00 C ATOM 305 C LYS A 23 -11.587 -4.849 1.810 1.00 0.00 C ATOM 306 O LYS A 23 -12.147 -3.944 2.430 1.00 0.00 O ATOM 307 CB LYS A 23 -9.934 -4.941 3.684 1.00 0.00 C ATOM 308 CG LYS A 23 -9.514 -3.511 3.391 1.00 0.00 C ATOM 309 CD LYS A 23 -9.732 -2.608 4.592 1.00 0.00 C ATOM 310 CE LYS A 23 -11.212 -2.359 4.841 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.707 -1.168 4.095 1.00 0.00 N ATOM 0 H LYS A 23 -8.718 -5.227 1.437 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.918 -6.629 2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.690 -4.935 4.469 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.076 -5.490 4.072 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.462 -3.491 3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.082 -3.131 2.541 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.285 -3.062 5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.224 -1.657 4.431 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.783 -3.238 4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.382 -2.216 5.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.998 -0.432 4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.948 -0.800 3.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.521 -1.440 3.508 1.00 0.00 H new ATOM 325 N ARG A 24 -11.892 -5.163 0.555 1.00 0.00 N ATOM 326 CA ARG A 24 -12.925 -4.444 -0.183 1.00 0.00 C ATOM 327 C ARG A 24 -13.035 -3.001 0.301 1.00 0.00 C ATOM 328 O ARG A 24 -14.113 -2.543 0.679 1.00 0.00 O ATOM 329 CB ARG A 24 -14.274 -5.149 -0.030 1.00 0.00 C ATOM 330 CG ARG A 24 -14.560 -5.616 1.388 1.00 0.00 C ATOM 331 CD ARG A 24 -14.000 -7.007 1.639 1.00 0.00 C ATOM 332 NE ARG A 24 -14.643 -7.658 2.779 1.00 0.00 N ATOM 333 CZ ARG A 24 -14.298 -7.435 4.042 1.00 0.00 C ATOM 334 NH1 ARG A 24 -13.323 -6.583 4.326 1.00 0.00 N ATOM 335 NH2 ARG A 24 -14.930 -8.066 5.024 1.00 0.00 N ATOM 0 H ARG A 24 -11.439 -5.910 0.028 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.644 -4.435 -1.236 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.067 -4.471 -0.347 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.303 -6.009 -0.699 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.125 -4.913 2.099 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.636 -5.619 1.561 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.136 -7.619 0.747 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.927 -6.939 1.818 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.397 -8.319 2.595 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.836 -6.097 3.574 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.060 -6.414 5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.681 -8.722 4.809 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.665 -7.895 5.994 1.00 0.00 H new ATOM 349 N VAL A 25 -11.911 -2.291 0.286 1.00 0.00 N ATOM 350 CA VAL A 25 -11.881 -0.900 0.722 1.00 0.00 C ATOM 351 C VAL A 25 -12.956 -0.079 0.019 1.00 0.00 C ATOM 352 O VAL A 25 -13.511 -0.503 -0.994 1.00 0.00 O ATOM 353 CB VAL A 25 -10.506 -0.258 0.458 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.403 -1.064 1.128 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.255 -0.136 -1.038 1.00 0.00 C ATOM 0 H VAL A 25 -11.010 -2.656 -0.023 1.00 0.00 H new ATOM 0 HA VAL A 25 -12.073 -0.902 1.795 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.503 0.744 0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.439 -0.595 0.931 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.578 -1.096 2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.401 -2.079 0.731 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.279 0.320 -1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.277 -1.126 -1.493 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.029 0.486 -1.487 1.00 0.00 H new ATOM 365 N GLY A 26 -13.246 1.099 0.563 1.00 0.00 N ATOM 366 CA GLY A 26 -14.254 1.961 -0.026 1.00 0.00 C ATOM 367 C GLY A 26 -13.936 3.432 0.156 1.00 0.00 C ATOM 368 O GLY A 26 -12.831 3.879 -0.153 1.00 0.00 O ATOM 0 H GLY A 26 -12.801 1.472 1.401 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.340 1.740 -1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -15.222 1.743 0.424 1.00 0.00 H new ATOM 372 N LEU A 27 -14.907 4.187 0.657 1.00 0.00 N ATOM 373 CA LEU A 27 -14.727 5.618 0.878 1.00 0.00 C ATOM 374 C LEU A 27 -13.369 5.904 1.511 1.00 0.00 C ATOM 375 O LEU A 27 -12.668 6.833 1.108 1.00 0.00 O ATOM 376 CB LEU A 27 -15.843 6.160 1.773 1.00 0.00 C ATOM 377 CG LEU A 27 -16.081 7.669 1.709 1.00 0.00 C ATOM 378 CD1 LEU A 27 -16.573 8.074 0.328 1.00 0.00 C ATOM 379 CD2 LEU A 27 -17.075 8.098 2.779 1.00 0.00 C ATOM 0 H LEU A 27 -15.827 3.833 0.918 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.770 6.118 -0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.772 5.654 1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -15.617 5.891 2.805 1.00 0.00 H new ATOM 0 HG LEU A 27 -15.134 8.175 1.897 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -16.737 9.151 0.302 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.827 7.802 -0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -17.509 7.559 0.110 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.232 9.175 2.719 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -18.023 7.583 2.622 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -16.682 7.843 3.763 1.00 0.00 H new ATOM 391 N THR A 28 -13.002 5.098 2.502 1.00 0.00 N ATOM 392 CA THR A 28 -11.727 5.264 3.189 1.00 0.00 C ATOM 393 C THR A 28 -10.566 4.816 2.310 1.00 0.00 C ATOM 394 O THR A 28 -9.506 5.440 2.298 1.00 0.00 O ATOM 395 CB THR A 28 -11.693 4.470 4.509 1.00 0.00 C ATOM 396 OG1 THR A 28 -12.103 3.118 4.278 1.00 0.00 O ATOM 397 CG2 THR A 28 -12.600 5.109 5.549 1.00 0.00 C ATOM 0 H THR A 28 -13.569 4.324 2.847 1.00 0.00 H new ATOM 0 HA THR A 28 -11.623 6.326 3.409 1.00 0.00 H new ATOM 0 HB THR A 28 -10.671 4.480 4.887 1.00 0.00 H new ATOM 0 HG1 THR A 28 -12.077 2.620 5.121 1.00 0.00 H new ATOM 0 HG21 THR A 28 -12.559 4.531 6.472 1.00 0.00 H new ATOM 0 HG22 THR A 28 -12.268 6.128 5.745 1.00 0.00 H new ATOM 0 HG23 THR A 28 -13.624 5.127 5.177 1.00 0.00 H new ATOM 405 N GLY A 29 -10.773 3.729 1.572 1.00 0.00 N ATOM 406 CA GLY A 29 -9.734 3.216 0.699 1.00 0.00 C ATOM 407 C GLY A 29 -8.910 4.321 0.066 1.00 0.00 C ATOM 408 O GLY A 29 -9.431 5.392 -0.246 1.00 0.00 O ATOM 0 H GLY A 29 -11.642 3.195 1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.077 2.558 1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.189 2.611 -0.086 1.00 0.00 H new ATOM 412 N PHE A 30 -7.620 4.062 -0.121 1.00 0.00 N ATOM 413 CA PHE A 30 -6.723 5.044 -0.718 1.00 0.00 C ATOM 414 C PHE A 30 -6.093 4.499 -1.996 1.00 0.00 C ATOM 415 O PHE A 30 -5.484 3.429 -1.994 1.00 0.00 O ATOM 416 CB PHE A 30 -5.628 5.436 0.277 1.00 0.00 C ATOM 417 CG PHE A 30 -6.067 6.467 1.276 1.00 0.00 C ATOM 418 CD1 PHE A 30 -6.869 6.114 2.350 1.00 0.00 C ATOM 419 CD2 PHE A 30 -5.678 7.790 1.142 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.275 7.061 3.270 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.081 8.742 2.060 1.00 0.00 C ATOM 422 CZ PHE A 30 -6.880 8.377 3.126 1.00 0.00 C ATOM 0 H PHE A 30 -7.173 3.181 0.132 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.308 5.928 -0.971 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.296 4.545 0.809 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.768 5.818 -0.273 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.180 5.087 2.469 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.053 8.081 0.311 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.901 6.773 4.102 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.771 9.770 1.944 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.195 9.119 3.845 1.00 0.00 H new ATOM 432 N MET A 31 -6.244 5.242 -3.087 1.00 0.00 N ATOM 433 CA MET A 31 -5.690 4.835 -4.373 1.00 0.00 C ATOM 434 C MET A 31 -4.286 5.399 -4.563 1.00 0.00 C ATOM 435 O MET A 31 -4.118 6.548 -4.973 1.00 0.00 O ATOM 436 CB MET A 31 -6.597 5.298 -5.514 1.00 0.00 C ATOM 437 CG MET A 31 -6.215 4.721 -6.867 1.00 0.00 C ATOM 438 SD MET A 31 -7.603 4.664 -8.016 1.00 0.00 S ATOM 439 CE MET A 31 -7.362 3.052 -8.759 1.00 0.00 C ATOM 0 H MET A 31 -6.746 6.130 -3.106 1.00 0.00 H new ATOM 0 HA MET A 31 -5.630 3.747 -4.386 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.625 5.018 -5.286 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.568 6.386 -5.571 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.414 5.321 -7.300 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.821 3.714 -6.730 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.145 2.870 -9.495 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.389 3.019 -9.249 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.405 2.285 -7.986 1.00 0.00 H new ATOM 449 N CYS A 32 -3.279 4.585 -4.263 1.00 0.00 N ATOM 450 CA CYS A 32 -1.889 5.003 -4.401 1.00 0.00 C ATOM 451 C CYS A 32 -1.655 5.679 -5.748 1.00 0.00 C ATOM 452 O CYS A 32 -2.500 5.614 -6.642 1.00 0.00 O ATOM 453 CB CYS A 32 -0.956 3.800 -4.253 1.00 0.00 C ATOM 454 SG CYS A 32 0.775 4.241 -3.898 1.00 0.00 S ATOM 0 H CYS A 32 -3.400 3.631 -3.922 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.672 5.722 -3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.329 3.161 -3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.989 3.213 -5.171 1.00 0.00 H new ATOM 459 N ARG A 33 -0.504 6.328 -5.886 1.00 0.00 N ATOM 460 CA ARG A 33 -0.159 7.018 -7.124 1.00 0.00 C ATOM 461 C ARG A 33 0.178 6.018 -8.227 1.00 0.00 C ATOM 462 O ARG A 33 -0.199 6.204 -9.384 1.00 0.00 O ATOM 463 CB ARG A 33 1.025 7.959 -6.895 1.00 0.00 C ATOM 464 CG ARG A 33 2.254 7.267 -6.330 1.00 0.00 C ATOM 465 CD ARG A 33 3.324 8.270 -5.929 1.00 0.00 C ATOM 466 NE ARG A 33 3.850 8.999 -7.080 1.00 0.00 N ATOM 467 CZ ARG A 33 4.417 10.197 -6.994 1.00 0.00 C ATOM 468 NH1 ARG A 33 4.531 10.798 -5.818 1.00 0.00 N ATOM 469 NH2 ARG A 33 4.872 10.797 -8.087 1.00 0.00 N ATOM 0 H ARG A 33 0.206 6.391 -5.156 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.023 7.603 -7.438 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.288 8.434 -7.840 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.720 8.753 -6.213 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.970 6.670 -5.463 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.659 6.579 -7.072 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.907 8.977 -5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.139 7.749 -5.427 1.00 0.00 H new ATOM 0 HE ARG A 33 3.778 8.564 -8.000 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.183 10.340 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.967 11.718 -5.756 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.786 10.338 -8.994 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.307 11.717 -8.020 1.00 0.00 H new ATOM 483 N CYS A 34 0.891 4.959 -7.860 1.00 0.00 N ATOM 484 CA CYS A 34 1.280 3.930 -8.818 1.00 0.00 C ATOM 485 C CYS A 34 0.086 3.492 -9.661 1.00 0.00 C ATOM 486 O CYS A 34 0.236 3.133 -10.828 1.00 0.00 O ATOM 487 CB CYS A 34 1.873 2.723 -8.088 1.00 0.00 C ATOM 488 SG CYS A 34 0.921 2.196 -6.627 1.00 0.00 S ATOM 0 H CYS A 34 1.211 4.790 -6.906 1.00 0.00 H new ATOM 0 HA CYS A 34 2.035 4.353 -9.481 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.941 1.888 -8.785 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.890 2.963 -7.778 1.00 0.00 H new ATOM 493 N GLY A 35 -1.100 3.526 -9.061 1.00 0.00 N ATOM 494 CA GLY A 35 -2.302 3.130 -9.771 1.00 0.00 C ATOM 495 C GLY A 35 -2.982 1.933 -9.138 1.00 0.00 C ATOM 496 O GLY A 35 -3.528 1.077 -9.836 1.00 0.00 O ATOM 0 H GLY A 35 -1.250 3.821 -8.096 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.998 3.968 -9.796 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.049 2.895 -10.805 1.00 0.00 H new ATOM 500 N THR A 36 -2.948 1.868 -7.810 1.00 0.00 N ATOM 501 CA THR A 36 -3.563 0.765 -7.083 1.00 0.00 C ATOM 502 C THR A 36 -4.385 1.273 -5.905 1.00 0.00 C ATOM 503 O THR A 36 -4.303 2.445 -5.536 1.00 0.00 O ATOM 504 CB THR A 36 -2.503 -0.226 -6.565 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.312 0.478 -6.198 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.176 -1.270 -7.622 1.00 0.00 C ATOM 0 H THR A 36 -2.501 2.567 -7.217 1.00 0.00 H new ATOM 0 HA THR A 36 -4.219 0.251 -7.785 1.00 0.00 H new ATOM 0 HB THR A 36 -2.909 -0.733 -5.690 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.867 0.812 -7.005 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.425 -1.958 -7.234 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.079 -1.824 -7.878 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.789 -0.776 -8.513 1.00 0.00 H new ATOM 514 N THR A 37 -5.180 0.385 -5.316 1.00 0.00 N ATOM 515 CA THR A 37 -6.018 0.744 -4.179 1.00 0.00 C ATOM 516 C THR A 37 -5.614 -0.032 -2.931 1.00 0.00 C ATOM 517 O THR A 37 -5.369 -1.237 -2.989 1.00 0.00 O ATOM 518 CB THR A 37 -7.507 0.481 -4.474 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.848 0.992 -5.767 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.390 1.127 -3.417 1.00 0.00 C ATOM 0 H THR A 37 -5.261 -0.589 -5.608 1.00 0.00 H new ATOM 0 HA THR A 37 -5.872 1.810 -4.003 1.00 0.00 H new ATOM 0 HB THR A 37 -7.674 -0.596 -4.455 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.796 0.819 -5.948 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.437 0.928 -3.646 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.148 0.713 -2.438 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.219 2.203 -3.408 1.00 0.00 H new ATOM 528 N PHE A 38 -5.546 0.666 -1.802 1.00 0.00 N ATOM 529 CA PHE A 38 -5.171 0.042 -0.539 1.00 0.00 C ATOM 530 C PHE A 38 -6.081 0.513 0.592 1.00 0.00 C ATOM 531 O PHE A 38 -6.923 1.391 0.402 1.00 0.00 O ATOM 532 CB PHE A 38 -3.713 0.360 -0.201 1.00 0.00 C ATOM 533 CG PHE A 38 -2.742 -0.095 -1.253 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.464 -1.442 -1.422 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.107 0.824 -2.073 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.570 -1.863 -2.388 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.213 0.409 -3.041 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.944 -0.936 -3.200 1.00 0.00 C ATOM 0 H PHE A 38 -5.746 1.664 -1.736 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.284 -1.037 -0.648 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.607 1.436 -0.061 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.457 -0.112 0.747 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.952 -2.171 -0.792 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.313 1.877 -1.954 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.361 -2.916 -2.508 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.725 1.136 -3.673 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.246 -1.263 -3.957 1.00 0.00 H new ATOM 548 N CYS A 39 -5.905 -0.076 1.770 1.00 0.00 N ATOM 549 CA CYS A 39 -6.709 0.281 2.932 1.00 0.00 C ATOM 550 C CYS A 39 -6.013 1.353 3.767 1.00 0.00 C ATOM 551 O CYS A 39 -4.794 1.506 3.707 1.00 0.00 O ATOM 552 CB CYS A 39 -6.978 -0.955 3.792 1.00 0.00 C ATOM 553 SG CYS A 39 -5.472 -1.799 4.373 1.00 0.00 S ATOM 0 H CYS A 39 -5.212 -0.804 1.945 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.658 0.681 2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.573 -0.660 4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.578 -1.661 3.217 1.00 0.00 H new ATOM 558 N GLY A 40 -6.798 2.091 4.545 1.00 0.00 N ATOM 559 CA GLY A 40 -6.240 3.139 5.381 1.00 0.00 C ATOM 560 C GLY A 40 -5.002 2.686 6.130 1.00 0.00 C ATOM 561 O GLY A 40 -4.197 3.508 6.567 1.00 0.00 O ATOM 0 H GLY A 40 -7.810 1.983 4.612 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.991 4.000 4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.993 3.469 6.096 1.00 0.00 H new ATOM 565 N SER A 41 -4.851 1.374 6.280 1.00 0.00 N ATOM 566 CA SER A 41 -3.705 0.812 6.986 1.00 0.00 C ATOM 567 C SER A 41 -2.568 0.502 6.017 1.00 0.00 C ATOM 568 O SER A 41 -1.393 0.558 6.381 1.00 0.00 O ATOM 569 CB SER A 41 -4.113 -0.457 7.736 1.00 0.00 C ATOM 570 OG SER A 41 -2.987 -1.087 8.322 1.00 0.00 O ATOM 0 H SER A 41 -5.508 0.680 5.922 1.00 0.00 H new ATOM 0 HA SER A 41 -3.354 1.552 7.705 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.838 -0.208 8.510 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.604 -1.147 7.050 1.00 0.00 H new ATOM 0 HG SER A 41 -3.274 -1.895 8.797 1.00 0.00 H new ATOM 576 N HIS A 42 -2.927 0.173 4.780 1.00 0.00 N ATOM 577 CA HIS A 42 -1.938 -0.147 3.757 1.00 0.00 C ATOM 578 C HIS A 42 -1.928 0.914 2.660 1.00 0.00 C ATOM 579 O HIS A 42 -1.508 0.652 1.533 1.00 0.00 O ATOM 580 CB HIS A 42 -2.226 -1.521 3.150 1.00 0.00 C ATOM 581 CG HIS A 42 -2.111 -2.645 4.133 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.862 -3.799 4.047 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.326 -2.789 5.225 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.544 -4.603 5.046 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.614 -4.014 5.776 1.00 0.00 N ATOM 0 H HIS A 42 -3.895 0.121 4.462 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.956 -0.166 4.230 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.231 -1.519 2.728 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.535 -1.697 2.326 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.606 -2.074 5.595 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.972 -5.577 5.234 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.180 -4.405 6.612 1.00 0.00 H new ATOM 593 N ARG A 43 -2.394 2.112 2.999 1.00 0.00 N ATOM 594 CA ARG A 43 -2.440 3.212 2.043 1.00 0.00 C ATOM 595 C ARG A 43 -1.036 3.723 1.733 1.00 0.00 C ATOM 596 O ARG A 43 -0.788 4.277 0.662 1.00 0.00 O ATOM 597 CB ARG A 43 -3.301 4.353 2.587 1.00 0.00 C ATOM 598 CG ARG A 43 -2.679 5.073 3.772 1.00 0.00 C ATOM 599 CD ARG A 43 -3.602 6.153 4.315 1.00 0.00 C ATOM 600 NE ARG A 43 -3.371 7.444 3.673 1.00 0.00 N ATOM 601 CZ ARG A 43 -2.436 8.303 4.066 1.00 0.00 C ATOM 602 NH1 ARG A 43 -1.649 8.008 5.092 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.286 9.458 3.431 1.00 0.00 N ATOM 0 H ARG A 43 -2.745 2.345 3.928 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.884 2.839 1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.481 5.073 1.789 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.272 3.955 2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.456 4.354 4.560 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.732 5.520 3.471 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.639 5.853 4.164 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.452 6.251 5.390 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.959 7.700 2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.760 7.120 5.581 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.932 8.669 5.392 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.888 9.687 2.641 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.568 10.117 3.733 1.00 0.00 H new ATOM 617 N TYR A 44 -0.122 3.533 2.678 1.00 0.00 N ATOM 618 CA TYR A 44 1.257 3.977 2.507 1.00 0.00 C ATOM 619 C TYR A 44 1.966 3.153 1.436 1.00 0.00 C ATOM 620 O TYR A 44 1.691 1.969 1.244 1.00 0.00 O ATOM 621 CB TYR A 44 2.015 3.873 3.832 1.00 0.00 C ATOM 622 CG TYR A 44 1.533 4.847 4.883 1.00 0.00 C ATOM 623 CD1 TYR A 44 2.034 6.142 4.941 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.576 4.472 5.818 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.597 7.034 5.901 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.132 5.359 6.780 1.00 0.00 C ATOM 627 CZ TYR A 44 0.646 6.638 6.818 1.00 0.00 C ATOM 628 OH TYR A 44 0.207 7.525 7.774 1.00 0.00 O ATOM 0 H TYR A 44 -0.310 3.075 3.570 1.00 0.00 H new ATOM 0 HA TYR A 44 1.240 5.018 2.186 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.918 2.858 4.218 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.076 4.045 3.649 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.777 6.456 4.223 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.172 3.471 5.792 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.998 8.036 5.933 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.614 5.052 7.498 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.463 7.090 8.341 1.00 0.00 H new ATOM 638 N PRO A 45 2.902 3.795 0.722 1.00 0.00 N ATOM 639 CA PRO A 45 3.672 3.142 -0.341 1.00 0.00 C ATOM 640 C PRO A 45 4.655 2.111 0.204 1.00 0.00 C ATOM 641 O PRO A 45 4.807 1.028 -0.359 1.00 0.00 O ATOM 642 CB PRO A 45 4.425 4.303 -0.997 1.00 0.00 C ATOM 643 CG PRO A 45 4.531 5.337 0.069 1.00 0.00 C ATOM 644 CD PRO A 45 3.282 5.207 0.898 1.00 0.00 C ATOM 0 HA PRO A 45 3.031 2.589 -1.027 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.410 3.990 -1.344 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.887 4.683 -1.865 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.421 5.180 0.678 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.611 6.335 -0.362 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.468 5.446 1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.498 5.880 0.552 1.00 0.00 H new ATOM 652 N GLU A 46 5.318 2.455 1.304 1.00 0.00 N ATOM 653 CA GLU A 46 6.285 1.558 1.924 1.00 0.00 C ATOM 654 C GLU A 46 5.624 0.246 2.337 1.00 0.00 C ATOM 655 O GLU A 46 6.224 -0.824 2.233 1.00 0.00 O ATOM 656 CB GLU A 46 6.925 2.225 3.143 1.00 0.00 C ATOM 657 CG GLU A 46 5.914 2.791 4.127 1.00 0.00 C ATOM 658 CD GLU A 46 5.532 1.796 5.207 1.00 0.00 C ATOM 659 OE1 GLU A 46 6.142 0.708 5.255 1.00 0.00 O ATOM 660 OE2 GLU A 46 4.621 2.107 6.003 1.00 0.00 O ATOM 0 H GLU A 46 5.203 3.348 1.783 1.00 0.00 H new ATOM 0 HA GLU A 46 7.060 1.339 1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.552 1.497 3.658 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.580 3.028 2.805 1.00 0.00 H new ATOM 0 HG2 GLU A 46 6.327 3.686 4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.018 3.097 3.587 1.00 0.00 H new ATOM 667 N VAL A 47 4.384 0.337 2.807 1.00 0.00 N ATOM 668 CA VAL A 47 3.640 -0.841 3.235 1.00 0.00 C ATOM 669 C VAL A 47 3.524 -1.859 2.106 1.00 0.00 C ATOM 670 O VAL A 47 3.803 -3.044 2.292 1.00 0.00 O ATOM 671 CB VAL A 47 2.227 -0.467 3.721 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.467 -1.709 4.160 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.304 0.548 4.851 1.00 0.00 C ATOM 0 H VAL A 47 3.873 1.215 2.901 1.00 0.00 H new ATOM 0 HA VAL A 47 4.196 -1.282 4.062 1.00 0.00 H new ATOM 0 HB VAL A 47 1.685 -0.013 2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.471 -1.425 4.500 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.381 -2.399 3.320 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.004 -2.195 4.975 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.297 0.801 5.182 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.864 0.123 5.684 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.807 1.448 4.498 1.00 0.00 H new ATOM 683 N HIS A 48 3.112 -1.388 0.933 1.00 0.00 N ATOM 684 CA HIS A 48 2.960 -2.257 -0.229 1.00 0.00 C ATOM 685 C HIS A 48 4.132 -2.087 -1.191 1.00 0.00 C ATOM 686 O HIS A 48 3.978 -2.232 -2.403 1.00 0.00 O ATOM 687 CB HIS A 48 1.645 -1.956 -0.949 1.00 0.00 C ATOM 688 CG HIS A 48 1.616 -0.610 -1.604 1.00 0.00 C ATOM 689 ND1 HIS A 48 0.987 0.484 -1.048 1.00 0.00 N ATOM 690 CD2 HIS A 48 2.145 -0.183 -2.775 1.00 0.00 C ATOM 691 CE1 HIS A 48 1.128 1.525 -1.849 1.00 0.00 C ATOM 692 NE2 HIS A 48 1.827 1.147 -2.904 1.00 0.00 N ATOM 0 H HIS A 48 2.878 -0.410 0.762 1.00 0.00 H new ATOM 0 HA HIS A 48 2.946 -3.290 0.119 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.470 -2.722 -1.704 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.825 -2.021 -0.233 1.00 0.00 H new ATOM 0 HD1 HIS A 48 0.490 0.489 -0.157 1.00 0.00 H new ATOM 0 HD2 HIS A 48 2.711 -0.777 -3.477 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.738 2.516 -1.671 1.00 0.00 H new ATOM 700 N GLY A 49 5.303 -1.779 -0.642 1.00 0.00 N ATOM 701 CA GLY A 49 6.482 -1.593 -1.466 1.00 0.00 C ATOM 702 C GLY A 49 6.159 -0.972 -2.811 1.00 0.00 C ATOM 703 O GLY A 49 6.283 -1.623 -3.849 1.00 0.00 O ATOM 0 H GLY A 49 5.456 -1.655 0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.194 -0.958 -0.938 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.968 -2.556 -1.622 1.00 0.00 H new ATOM 707 N CYS A 50 5.741 0.289 -2.793 1.00 0.00 N ATOM 708 CA CYS A 50 5.396 0.998 -4.019 1.00 0.00 C ATOM 709 C CYS A 50 6.400 0.690 -5.127 1.00 0.00 C ATOM 710 O CYS A 50 7.609 0.665 -4.896 1.00 0.00 O ATOM 711 CB CYS A 50 5.348 2.506 -3.765 1.00 0.00 C ATOM 712 SG CYS A 50 4.350 3.433 -4.975 1.00 0.00 S ATOM 0 H CYS A 50 5.633 0.841 -1.942 1.00 0.00 H new ATOM 0 HA CYS A 50 4.411 0.659 -4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.946 2.683 -2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.365 2.898 -3.773 1.00 0.00 H new ATOM 717 N THR A 51 5.889 0.455 -6.332 1.00 0.00 N ATOM 718 CA THR A 51 6.739 0.148 -7.475 1.00 0.00 C ATOM 719 C THR A 51 7.268 1.421 -8.125 1.00 0.00 C ATOM 720 O THR A 51 7.342 1.520 -9.350 1.00 0.00 O ATOM 721 CB THR A 51 5.982 -0.679 -8.532 1.00 0.00 C ATOM 722 OG1 THR A 51 4.839 0.049 -8.996 1.00 0.00 O ATOM 723 CG2 THR A 51 5.539 -2.016 -7.958 1.00 0.00 C ATOM 0 H THR A 51 4.891 0.472 -6.541 1.00 0.00 H new ATOM 0 HA THR A 51 7.577 -0.438 -7.097 1.00 0.00 H new ATOM 0 HB THR A 51 6.657 -0.866 -9.367 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.364 -0.482 -9.669 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.007 -2.582 -8.723 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.413 -2.580 -7.632 1.00 0.00 H new ATOM 0 HG23 THR A 51 4.879 -1.846 -7.107 1.00 0.00 H new ATOM 731 N PHE A 52 7.636 2.394 -7.298 1.00 0.00 N ATOM 732 CA PHE A 52 8.158 3.662 -7.793 1.00 0.00 C ATOM 733 C PHE A 52 9.626 3.529 -8.188 1.00 0.00 C ATOM 734 O PHE A 52 10.486 3.273 -7.344 1.00 0.00 O ATOM 735 CB PHE A 52 8.001 4.752 -6.731 1.00 0.00 C ATOM 736 CG PHE A 52 8.832 5.974 -6.999 1.00 0.00 C ATOM 737 CD1 PHE A 52 8.764 6.620 -8.223 1.00 0.00 C ATOM 738 CD2 PHE A 52 9.681 6.477 -6.026 1.00 0.00 C ATOM 739 CE1 PHE A 52 9.528 7.744 -8.472 1.00 0.00 C ATOM 740 CE2 PHE A 52 10.447 7.601 -6.269 1.00 0.00 C ATOM 741 CZ PHE A 52 10.370 8.236 -7.493 1.00 0.00 C ATOM 0 H PHE A 52 7.582 2.328 -6.282 1.00 0.00 H new ATOM 0 HA PHE A 52 7.586 3.941 -8.678 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.952 5.042 -6.671 1.00 0.00 H new ATOM 0 HB3 PHE A 52 8.274 4.343 -5.758 1.00 0.00 H new ATOM 0 HD1 PHE A 52 8.106 6.241 -8.991 1.00 0.00 H new ATOM 0 HD2 PHE A 52 9.745 5.985 -5.067 1.00 0.00 H new ATOM 0 HE1 PHE A 52 9.467 8.237 -9.431 1.00 0.00 H new ATOM 0 HE2 PHE A 52 11.105 7.983 -5.503 1.00 0.00 H new ATOM 0 HZ PHE A 52 10.967 9.116 -7.685 1.00 0.00 H new ATOM 751 N ASP A 53 9.905 3.704 -9.474 1.00 0.00 N ATOM 752 CA ASP A 53 11.269 3.604 -9.982 1.00 0.00 C ATOM 753 C ASP A 53 11.999 4.935 -9.842 1.00 0.00 C ATOM 754 O ASP A 53 11.744 5.877 -10.593 1.00 0.00 O ATOM 755 CB ASP A 53 11.260 3.164 -11.447 1.00 0.00 C ATOM 756 CG ASP A 53 12.629 3.262 -12.089 1.00 0.00 C ATOM 757 OD1 ASP A 53 13.636 3.096 -11.369 1.00 0.00 O ATOM 758 OD2 ASP A 53 12.694 3.504 -13.312 1.00 0.00 O ATOM 0 H ASP A 53 9.205 3.916 -10.185 1.00 0.00 H new ATOM 0 HA ASP A 53 11.797 2.856 -9.390 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.904 2.136 -11.512 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.555 3.781 -12.004 1.00 0.00 H new ATOM 763 N PHE A 54 12.908 5.007 -8.875 1.00 0.00 N ATOM 764 CA PHE A 54 13.675 6.225 -8.636 1.00 0.00 C ATOM 765 C PHE A 54 14.437 6.643 -9.890 1.00 0.00 C ATOM 766 O PHE A 54 14.398 5.958 -10.912 1.00 0.00 O ATOM 767 CB PHE A 54 14.652 6.017 -7.477 1.00 0.00 C ATOM 768 CG PHE A 54 15.889 5.259 -7.864 1.00 0.00 C ATOM 769 CD1 PHE A 54 15.816 3.918 -8.205 1.00 0.00 C ATOM 770 CD2 PHE A 54 17.124 5.886 -7.887 1.00 0.00 C ATOM 771 CE1 PHE A 54 16.953 3.217 -8.561 1.00 0.00 C ATOM 772 CE2 PHE A 54 18.264 5.191 -8.242 1.00 0.00 C ATOM 773 CZ PHE A 54 18.178 3.854 -8.581 1.00 0.00 C ATOM 0 H PHE A 54 13.132 4.237 -8.244 1.00 0.00 H new ATOM 0 HA PHE A 54 12.976 7.020 -8.376 1.00 0.00 H new ATOM 0 HB2 PHE A 54 14.941 6.989 -7.078 1.00 0.00 H new ATOM 0 HB3 PHE A 54 14.143 5.481 -6.675 1.00 0.00 H new ATOM 0 HD1 PHE A 54 14.860 3.415 -8.193 1.00 0.00 H new ATOM 0 HD2 PHE A 54 17.197 6.931 -7.624 1.00 0.00 H new ATOM 0 HE1 PHE A 54 16.883 2.172 -8.823 1.00 0.00 H new ATOM 0 HE2 PHE A 54 19.221 5.692 -8.255 1.00 0.00 H new ATOM 0 HZ PHE A 54 19.067 3.308 -8.861 1.00 0.00 H new ATOM 783 N LYS A 55 15.130 7.774 -9.804 1.00 0.00 N ATOM 784 CA LYS A 55 15.902 8.286 -10.929 1.00 0.00 C ATOM 785 C LYS A 55 17.274 7.622 -10.994 1.00 0.00 C ATOM 786 O LYS A 55 18.010 7.599 -10.007 1.00 0.00 O ATOM 787 CB LYS A 55 16.063 9.803 -10.816 1.00 0.00 C ATOM 788 CG LYS A 55 17.063 10.384 -11.800 1.00 0.00 C ATOM 789 CD LYS A 55 16.408 10.718 -13.130 1.00 0.00 C ATOM 790 CE LYS A 55 17.423 10.734 -14.263 1.00 0.00 C ATOM 791 NZ LYS A 55 16.763 10.730 -15.598 1.00 0.00 N ATOM 0 H LYS A 55 15.172 8.353 -8.966 1.00 0.00 H new ATOM 0 HA LYS A 55 15.360 8.052 -11.845 1.00 0.00 H new ATOM 0 HB2 LYS A 55 15.094 10.275 -10.975 1.00 0.00 H new ATOM 0 HB3 LYS A 55 16.377 10.052 -9.802 1.00 0.00 H new ATOM 0 HG2 LYS A 55 17.510 11.284 -11.377 1.00 0.00 H new ATOM 0 HG3 LYS A 55 17.872 9.672 -11.961 1.00 0.00 H new ATOM 0 HD2 LYS A 55 15.630 9.986 -13.347 1.00 0.00 H new ATOM 0 HD3 LYS A 55 15.921 11.691 -13.063 1.00 0.00 H new ATOM 0 HE2 LYS A 55 18.055 11.618 -14.173 1.00 0.00 H new ATOM 0 HE3 LYS A 55 18.076 9.865 -14.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 17.488 10.741 -16.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 16.180 9.874 -15.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 16.159 11.572 -15.689 1.00 0.00 H new ATOM 805 N SER A 56 17.612 7.086 -12.162 1.00 0.00 N ATOM 806 CA SER A 56 18.895 6.420 -12.355 1.00 0.00 C ATOM 807 C SER A 56 19.303 6.441 -13.824 1.00 0.00 C ATOM 808 O SER A 56 18.560 6.922 -14.679 1.00 0.00 O ATOM 809 CB SER A 56 18.825 4.976 -11.854 1.00 0.00 C ATOM 810 OG SER A 56 17.917 4.212 -12.629 1.00 0.00 O ATOM 0 H SER A 56 17.015 7.100 -12.989 1.00 0.00 H new ATOM 0 HA SER A 56 19.647 6.961 -11.780 1.00 0.00 H new ATOM 0 HB2 SER A 56 19.816 4.524 -11.898 1.00 0.00 H new ATOM 0 HB3 SER A 56 18.515 4.965 -10.809 1.00 0.00 H new ATOM 0 HG SER A 56 17.891 3.293 -12.291 1.00 0.00 H new ATOM 816 N ALA A 57 20.491 5.916 -14.110 1.00 0.00 N ATOM 817 CA ALA A 57 20.998 5.873 -15.476 1.00 0.00 C ATOM 818 C ALA A 57 19.866 5.659 -16.475 1.00 0.00 C ATOM 819 O ALA A 57 18.968 4.850 -16.247 1.00 0.00 O ATOM 820 CB ALA A 57 22.043 4.776 -15.616 1.00 0.00 C ATOM 0 H ALA A 57 21.119 5.515 -13.414 1.00 0.00 H new ATOM 0 HA ALA A 57 21.464 6.834 -15.695 1.00 0.00 H new ATOM 0 HB1 ALA A 57 22.413 4.755 -16.641 1.00 0.00 H new ATOM 0 HB2 ALA A 57 22.871 4.973 -14.935 1.00 0.00 H new ATOM 0 HB3 ALA A 57 21.594 3.813 -15.372 1.00 0.00 H new ATOM 826 N GLY A 58 19.916 6.391 -17.585 1.00 0.00 N ATOM 827 CA GLY A 58 18.888 6.266 -18.602 1.00 0.00 C ATOM 828 C GLY A 58 18.548 4.822 -18.909 1.00 0.00 C ATOM 829 O GLY A 58 19.368 3.927 -18.704 1.00 0.00 O ATOM 0 H GLY A 58 20.649 7.067 -17.797 1.00 0.00 H new ATOM 0 HA2 GLY A 58 17.989 6.785 -18.271 1.00 0.00 H new ATOM 0 HA3 GLY A 58 19.223 6.759 -19.515 1.00 0.00 H new ATOM 833 N SER A 59 17.335 4.593 -19.401 1.00 0.00 N ATOM 834 CA SER A 59 16.886 3.245 -19.731 1.00 0.00 C ATOM 835 C SER A 59 16.056 3.248 -21.012 1.00 0.00 C ATOM 836 O SER A 59 14.937 3.760 -21.039 1.00 0.00 O ATOM 837 CB SER A 59 16.065 2.661 -18.580 1.00 0.00 C ATOM 838 OG SER A 59 16.887 2.375 -17.462 1.00 0.00 O ATOM 0 H SER A 59 16.645 5.323 -19.580 1.00 0.00 H new ATOM 0 HA SER A 59 17.768 2.624 -19.890 1.00 0.00 H new ATOM 0 HB2 SER A 59 15.285 3.366 -18.291 1.00 0.00 H new ATOM 0 HB3 SER A 59 15.565 1.750 -18.911 1.00 0.00 H new ATOM 0 HG SER A 59 16.339 2.004 -16.739 1.00 0.00 H new ATOM 844 N GLY A 60 16.613 2.672 -22.072 1.00 0.00 N ATOM 845 CA GLY A 60 15.912 2.618 -23.342 1.00 0.00 C ATOM 846 C GLY A 60 15.057 1.374 -23.480 1.00 0.00 C ATOM 847 O GLY A 60 14.294 1.016 -22.582 1.00 0.00 O ATOM 0 H GLY A 60 17.538 2.241 -22.075 1.00 0.00 H new ATOM 0 HA2 GLY A 60 15.282 3.501 -23.443 1.00 0.00 H new ATOM 0 HA3 GLY A 60 16.637 2.649 -24.155 1.00 0.00 H new ATOM 851 N PRO A 61 15.179 0.692 -24.629 1.00 0.00 N ATOM 852 CA PRO A 61 14.418 -0.529 -24.909 1.00 0.00 C ATOM 853 C PRO A 61 14.871 -1.704 -24.050 1.00 0.00 C ATOM 854 O PRO A 61 15.859 -2.369 -24.362 1.00 0.00 O ATOM 855 CB PRO A 61 14.714 -0.800 -26.386 1.00 0.00 C ATOM 856 CG PRO A 61 16.031 -0.149 -26.634 1.00 0.00 C ATOM 857 CD PRO A 61 16.069 1.061 -25.742 1.00 0.00 C ATOM 0 HA PRO A 61 13.357 -0.408 -24.688 1.00 0.00 H new ATOM 0 HB2 PRO A 61 14.756 -1.870 -26.592 1.00 0.00 H new ATOM 0 HB3 PRO A 61 13.939 -0.382 -27.028 1.00 0.00 H new ATOM 0 HG2 PRO A 61 16.852 -0.829 -26.405 1.00 0.00 H new ATOM 0 HG3 PRO A 61 16.135 0.135 -27.681 1.00 0.00 H new ATOM 0 HD2 PRO A 61 17.080 1.273 -25.395 1.00 0.00 H new ATOM 0 HD3 PRO A 61 15.717 1.953 -26.260 1.00 0.00 H new ATOM 865 N SER A 62 14.142 -1.956 -22.968 1.00 0.00 N ATOM 866 CA SER A 62 14.471 -3.050 -22.062 1.00 0.00 C ATOM 867 C SER A 62 13.961 -4.380 -22.608 1.00 0.00 C ATOM 868 O SER A 62 13.361 -5.173 -21.881 1.00 0.00 O ATOM 869 CB SER A 62 13.874 -2.791 -20.677 1.00 0.00 C ATOM 870 OG SER A 62 14.483 -3.614 -19.697 1.00 0.00 O ATOM 0 H SER A 62 13.319 -1.417 -22.697 1.00 0.00 H new ATOM 0 HA SER A 62 15.556 -3.105 -21.977 1.00 0.00 H new ATOM 0 HB2 SER A 62 14.008 -1.743 -20.410 1.00 0.00 H new ATOM 0 HB3 SER A 62 12.801 -2.980 -20.699 1.00 0.00 H new ATOM 0 HG SER A 62 14.384 -4.555 -19.953 1.00 0.00 H new ATOM 876 N SER A 63 14.203 -4.617 -23.893 1.00 0.00 N ATOM 877 CA SER A 63 13.765 -5.849 -24.539 1.00 0.00 C ATOM 878 C SER A 63 14.961 -6.667 -25.015 1.00 0.00 C ATOM 879 O SER A 63 15.428 -6.508 -26.142 1.00 0.00 O ATOM 880 CB SER A 63 12.847 -5.531 -25.721 1.00 0.00 C ATOM 881 OG SER A 63 13.519 -4.749 -26.693 1.00 0.00 O ATOM 0 H SER A 63 14.700 -3.972 -24.508 1.00 0.00 H new ATOM 0 HA SER A 63 13.212 -6.438 -23.807 1.00 0.00 H new ATOM 0 HB2 SER A 63 12.498 -6.459 -26.174 1.00 0.00 H new ATOM 0 HB3 SER A 63 11.965 -4.998 -25.367 1.00 0.00 H new ATOM 0 HG SER A 63 14.399 -5.140 -26.876 1.00 0.00 H new ATOM 887 N GLY A 64 15.453 -7.546 -24.146 1.00 0.00 N ATOM 888 CA GLY A 64 16.591 -8.377 -24.495 1.00 0.00 C ATOM 889 C GLY A 64 16.232 -9.462 -25.490 1.00 0.00 C ATOM 890 O GLY A 64 16.472 -9.284 -26.684 1.00 0.00 O ATOM 0 H GLY A 64 15.084 -7.697 -23.207 1.00 0.00 H new ATOM 0 HA2 GLY A 64 17.379 -7.751 -24.913 1.00 0.00 H new ATOM 0 HA3 GLY A 64 16.993 -8.835 -23.591 1.00 0.00 H new TER 894 GLY A 64 HETATM 895 ZN ZN A 201 -5.000 -3.713 3.135 1.00 0.00 ZN HETATM 896 ZN ZN A 401 2.198 2.577 -4.706 1.00 0.00 ZN