USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 424 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 HIS : no HD1:sc= -0.126 K(o=-1.6,f=-2.4) USER MOD Set 1.2: A 58 GLN : amide:sc= -1.48 K(o=-1.6,f=-6.7!) USER MOD Single : A 1 MET CE :methyl -158:sc= -0.0723 (180deg=-0.451) USER MOD Single : A 1 MET N :NH3+ 156:sc= 0.881 (180deg=-0.082) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -160:sc= -2.39 (180deg=-3.79!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -3.25! C(o=-3.2!,f=-3.4!) USER MOD Single : A 51 GLN : amide:sc= -0.208 K(o=-0.21,f=-2.1!) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.740 -5.659 -8.832 1.00 0.00 N ATOM 2 CA MET A 1 -3.132 -4.332 -9.402 1.00 0.00 C ATOM 3 C MET A 1 -4.083 -3.544 -8.492 1.00 0.00 C ATOM 4 O MET A 1 -4.295 -2.357 -8.704 1.00 0.00 O ATOM 5 CB MET A 1 -3.801 -4.539 -10.764 1.00 0.00 C ATOM 6 CG MET A 1 -4.661 -5.792 -10.879 1.00 0.00 C ATOM 7 SD MET A 1 -3.695 -7.263 -11.270 1.00 0.00 S ATOM 8 CE MET A 1 -3.265 -6.941 -12.978 1.00 0.00 C ATOM 0 H1 MET A 1 -2.458 -6.298 -9.602 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.942 -5.533 -8.177 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.547 -6.069 -8.320 1.00 0.00 H new ATOM 0 HA MET A 1 -2.217 -3.747 -9.500 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.422 -3.670 -10.982 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.026 -4.578 -11.530 1.00 0.00 H new ATOM 0 HG2 MET A 1 -5.193 -5.950 -9.941 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.415 -5.641 -11.652 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.022 -7.880 -13.475 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.109 -6.470 -13.483 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.402 -6.276 -13.017 1.00 0.00 H new ATOM 20 N ARG A 2 -4.655 -4.216 -7.499 1.00 0.00 N ATOM 21 CA ARG A 2 -5.607 -3.602 -6.559 1.00 0.00 C ATOM 22 C ARG A 2 -5.726 -4.359 -5.254 1.00 0.00 C ATOM 23 O ARG A 2 -5.722 -5.592 -5.215 1.00 0.00 O ATOM 24 CB ARG A 2 -6.988 -3.509 -7.190 1.00 0.00 C ATOM 25 CG ARG A 2 -7.092 -2.439 -8.246 1.00 0.00 C ATOM 26 CD ARG A 2 -8.517 -2.287 -8.735 1.00 0.00 C ATOM 27 NE ARG A 2 -8.579 -1.906 -10.145 1.00 0.00 N ATOM 28 CZ ARG A 2 -9.711 -1.800 -10.841 1.00 0.00 C ATOM 29 NH1 ARG A 2 -10.885 -2.045 -10.267 1.00 0.00 N ATOM 30 NH2 ARG A 2 -9.671 -1.448 -12.119 1.00 0.00 N ATOM 0 H ARG A 2 -4.476 -5.204 -7.316 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.213 -2.610 -6.338 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.243 -4.472 -7.633 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.723 -3.312 -6.410 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.741 -1.490 -7.841 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.442 -2.688 -9.085 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.051 -3.226 -8.590 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.027 -1.534 -8.134 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.701 -1.709 -10.626 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.926 -2.317 -9.285 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.745 -1.961 -10.809 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.775 -1.259 -12.568 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.536 -1.366 -12.653 1.00 0.00 H new ATOM 44 N GLY A 3 -5.861 -3.594 -4.188 1.00 0.00 N ATOM 45 CA GLY A 3 -6.018 -4.174 -2.878 1.00 0.00 C ATOM 46 C GLY A 3 -7.003 -3.447 -2.017 1.00 0.00 C ATOM 47 O GLY A 3 -7.973 -2.872 -2.496 1.00 0.00 O ATOM 0 H GLY A 3 -5.865 -2.574 -4.208 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.336 -5.211 -2.984 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.050 -4.188 -2.377 1.00 0.00 H new ATOM 51 N LYS A 4 -6.704 -3.460 -0.732 1.00 0.00 N ATOM 52 CA LYS A 4 -7.486 -2.789 0.271 1.00 0.00 C ATOM 53 C LYS A 4 -6.507 -2.102 1.199 1.00 0.00 C ATOM 54 O LYS A 4 -5.342 -2.459 1.199 1.00 0.00 O ATOM 55 CB LYS A 4 -8.379 -3.776 1.030 1.00 0.00 C ATOM 56 CG LYS A 4 -9.861 -3.607 0.734 1.00 0.00 C ATOM 57 CD LYS A 4 -10.718 -4.361 1.739 1.00 0.00 C ATOM 58 CE LYS A 4 -12.024 -3.633 2.015 1.00 0.00 C ATOM 59 NZ LYS A 4 -12.420 -3.725 3.447 1.00 0.00 N ATOM 0 H LYS A 4 -5.892 -3.950 -0.355 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.159 -2.062 -0.184 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.080 -4.793 0.776 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.214 -3.653 2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.119 -2.548 0.755 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.076 -3.967 -0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.931 -5.361 1.360 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.165 -4.484 2.670 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.922 -2.585 1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.813 -4.055 1.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.315 -3.216 3.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.543 -4.724 3.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.679 -3.300 4.040 1.00 0.00 H new ATOM 73 N VAL A 5 -6.948 -1.158 2.014 1.00 0.00 N ATOM 74 CA VAL A 5 -6.033 -0.499 2.918 1.00 0.00 C ATOM 75 C VAL A 5 -6.506 -0.761 4.295 1.00 0.00 C ATOM 76 O VAL A 5 -7.712 -0.688 4.561 1.00 0.00 O ATOM 77 CB VAL A 5 -5.931 1.017 2.730 1.00 0.00 C ATOM 78 CG1 VAL A 5 -4.784 1.545 3.559 1.00 0.00 C ATOM 79 CG2 VAL A 5 -5.732 1.393 1.286 1.00 0.00 C ATOM 0 H VAL A 5 -7.915 -0.839 2.066 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.040 -0.899 2.713 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.870 1.462 3.058 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.707 2.624 3.428 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.960 1.318 4.610 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.855 1.074 3.237 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.665 2.477 1.198 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.812 0.941 0.916 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.575 1.033 0.697 1.00 0.00 H new ATOM 89 N LYS A 6 -5.544 -1.139 5.129 1.00 0.00 N ATOM 90 CA LYS A 6 -5.825 -1.530 6.495 1.00 0.00 C ATOM 91 C LYS A 6 -5.077 -0.681 7.526 1.00 0.00 C ATOM 92 O LYS A 6 -5.569 -0.487 8.638 1.00 0.00 O ATOM 93 CB LYS A 6 -5.463 -3.008 6.632 1.00 0.00 C ATOM 94 CG LYS A 6 -3.984 -3.302 6.443 1.00 0.00 C ATOM 95 CD LYS A 6 -3.642 -4.721 6.881 1.00 0.00 C ATOM 96 CE LYS A 6 -2.673 -5.388 5.918 1.00 0.00 C ATOM 97 NZ LYS A 6 -1.610 -6.143 6.636 1.00 0.00 N ATOM 0 H LYS A 6 -4.557 -1.181 4.875 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.883 -1.366 6.702 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.769 -3.357 7.618 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.033 -3.581 5.900 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.715 -3.168 5.395 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.393 -2.589 7.018 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.205 -4.698 7.879 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.556 -5.312 6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.221 -6.066 5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.214 -4.631 5.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.801 -6.293 6.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.301 -5.601 7.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.985 -7.064 6.942 1.00 0.00 H new ATOM 111 N TRP A 7 -3.902 -0.168 7.170 1.00 0.00 N ATOM 112 CA TRP A 7 -3.134 0.661 8.105 1.00 0.00 C ATOM 113 C TRP A 7 -2.215 1.651 7.386 1.00 0.00 C ATOM 114 O TRP A 7 -1.594 1.324 6.375 1.00 0.00 O ATOM 115 CB TRP A 7 -2.304 -0.216 9.045 1.00 0.00 C ATOM 116 CG TRP A 7 -3.100 -1.281 9.737 1.00 0.00 C ATOM 117 CD1 TRP A 7 -3.076 -2.616 9.468 1.00 0.00 C ATOM 118 CD2 TRP A 7 -4.028 -1.106 10.813 1.00 0.00 C ATOM 119 NE1 TRP A 7 -3.932 -3.285 10.300 1.00 0.00 N ATOM 120 CE2 TRP A 7 -4.531 -2.382 11.139 1.00 0.00 C ATOM 121 CE3 TRP A 7 -4.486 0.001 11.532 1.00 0.00 C ATOM 122 CZ2 TRP A 7 -5.466 -2.578 12.152 1.00 0.00 C ATOM 123 CZ3 TRP A 7 -5.415 -0.195 12.537 1.00 0.00 C ATOM 124 CH2 TRP A 7 -5.896 -1.475 12.839 1.00 0.00 C ATOM 0 H TRP A 7 -3.464 -0.306 6.259 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.859 1.236 8.682 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.503 -0.687 8.475 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -1.832 0.418 9.796 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.468 -3.081 8.706 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.097 -4.292 10.296 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.121 0.992 11.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.838 -3.564 12.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.776 0.654 13.099 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.621 -1.594 13.630 1.00 0.00 H new ATOM 135 N PHE A 8 -2.126 2.861 7.942 1.00 0.00 N ATOM 136 CA PHE A 8 -1.276 3.917 7.392 1.00 0.00 C ATOM 137 C PHE A 8 -0.237 4.377 8.415 1.00 0.00 C ATOM 138 O PHE A 8 -0.557 4.561 9.590 1.00 0.00 O ATOM 139 CB PHE A 8 -2.087 5.131 7.004 1.00 0.00 C ATOM 140 CG PHE A 8 -1.312 5.964 6.055 1.00 0.00 C ATOM 141 CD1 PHE A 8 -1.130 5.514 4.779 1.00 0.00 C ATOM 142 CD2 PHE A 8 -0.743 7.165 6.434 1.00 0.00 C ATOM 143 CE1 PHE A 8 -0.406 6.212 3.881 1.00 0.00 C ATOM 144 CE2 PHE A 8 -0.001 7.895 5.527 1.00 0.00 C ATOM 145 CZ PHE A 8 0.172 7.413 4.243 1.00 0.00 C ATOM 0 H PHE A 8 -2.638 3.135 8.781 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.788 3.491 6.515 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.028 4.822 6.548 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.339 5.712 7.892 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.577 4.577 4.482 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -0.879 7.533 7.440 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.278 5.832 2.878 1.00 0.00 H new ATOM 0 HE2 PHE A 8 0.441 8.836 5.819 1.00 0.00 H new ATOM 0 HZ PHE A 8 0.756 7.972 3.527 1.00 0.00 H new ATOM 155 N ASP A 9 0.992 4.586 7.967 1.00 0.00 N ATOM 156 CA ASP A 9 2.060 5.054 8.844 1.00 0.00 C ATOM 157 C ASP A 9 2.865 6.190 8.201 1.00 0.00 C ATOM 158 O ASP A 9 3.458 6.008 7.138 1.00 0.00 O ATOM 159 CB ASP A 9 2.993 3.896 9.201 1.00 0.00 C ATOM 160 CG ASP A 9 2.530 3.138 10.430 1.00 0.00 C ATOM 161 OD1 ASP A 9 1.328 3.220 10.760 1.00 0.00 O ATOM 162 OD2 ASP A 9 3.369 2.464 11.063 1.00 0.00 O ATOM 0 H ASP A 9 1.277 4.439 6.999 1.00 0.00 H new ATOM 0 HA ASP A 9 1.596 5.442 9.750 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.055 3.210 8.356 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.998 4.282 9.373 1.00 0.00 H new ATOM 167 N SER A 10 2.904 7.357 8.850 1.00 0.00 N ATOM 168 CA SER A 10 3.653 8.473 8.354 1.00 0.00 C ATOM 169 C SER A 10 3.177 8.911 6.987 1.00 0.00 C ATOM 170 O SER A 10 2.629 8.136 6.209 1.00 0.00 O ATOM 171 CB SER A 10 5.142 8.129 8.298 1.00 0.00 C ATOM 172 OG SER A 10 5.789 8.462 9.514 1.00 0.00 O ATOM 0 H SER A 10 2.415 7.536 9.727 1.00 0.00 H new ATOM 0 HA SER A 10 3.495 9.302 9.044 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.265 7.065 8.097 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.612 8.666 7.474 1.00 0.00 H new ATOM 0 HG SER A 10 6.739 8.231 9.453 1.00 0.00 H new ATOM 178 N LYS A 11 3.422 10.168 6.716 1.00 0.00 N ATOM 179 CA LYS A 11 3.057 10.766 5.434 1.00 0.00 C ATOM 180 C LYS A 11 3.859 10.095 4.317 1.00 0.00 C ATOM 181 O LYS A 11 3.371 9.933 3.199 1.00 0.00 O ATOM 182 CB LYS A 11 3.324 12.272 5.447 1.00 0.00 C ATOM 183 CG LYS A 11 2.735 12.983 6.656 1.00 0.00 C ATOM 184 CD LYS A 11 1.228 12.800 6.729 1.00 0.00 C ATOM 185 CE LYS A 11 0.689 13.164 8.103 1.00 0.00 C ATOM 186 NZ LYS A 11 -0.792 13.326 8.094 1.00 0.00 N ATOM 0 H LYS A 11 3.876 10.811 7.365 1.00 0.00 H new ATOM 0 HA LYS A 11 1.992 10.612 5.259 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.400 12.442 5.424 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.912 12.714 4.540 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.194 12.597 7.566 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.972 14.046 6.606 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.748 13.421 5.972 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.974 11.765 6.500 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.965 12.389 8.818 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.153 14.090 8.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.120 13.574 9.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.054 14.083 7.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.237 12.435 7.796 1.00 0.00 H new ATOM 200 N LYS A 12 5.061 9.634 4.660 1.00 0.00 N ATOM 201 CA LYS A 12 5.897 8.901 3.736 1.00 0.00 C ATOM 202 C LYS A 12 5.279 7.523 3.645 1.00 0.00 C ATOM 203 O LYS A 12 5.519 6.674 4.500 1.00 0.00 O ATOM 204 CB LYS A 12 7.345 8.822 4.238 1.00 0.00 C ATOM 205 CG LYS A 12 7.836 10.094 4.914 1.00 0.00 C ATOM 206 CD LYS A 12 7.664 11.307 4.013 1.00 0.00 C ATOM 207 CE LYS A 12 8.124 12.581 4.702 1.00 0.00 C ATOM 208 NZ LYS A 12 8.343 13.689 3.732 1.00 0.00 N ATOM 0 H LYS A 12 5.473 9.762 5.584 1.00 0.00 H new ATOM 0 HA LYS A 12 5.943 9.390 2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.430 7.993 4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.999 8.595 3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.287 10.249 5.843 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.887 9.983 5.180 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.233 11.163 3.094 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.617 11.404 3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.380 12.885 5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.049 12.386 5.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.656 14.540 4.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.072 13.410 3.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.455 13.893 3.231 1.00 0.00 H new ATOM 222 N GLY A 13 4.434 7.361 2.630 1.00 0.00 N ATOM 223 CA GLY A 13 3.663 6.152 2.379 1.00 0.00 C ATOM 224 C GLY A 13 4.121 4.875 3.084 1.00 0.00 C ATOM 225 O GLY A 13 4.680 3.973 2.457 1.00 0.00 O ATOM 0 H GLY A 13 4.264 8.092 1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.629 6.344 2.666 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.667 5.965 1.305 1.00 0.00 H new ATOM 229 N TYR A 14 3.860 4.795 4.366 1.00 0.00 N ATOM 230 CA TYR A 14 4.206 3.617 5.143 1.00 0.00 C ATOM 231 C TYR A 14 2.918 2.991 5.628 1.00 0.00 C ATOM 232 O TYR A 14 1.930 3.695 5.820 1.00 0.00 O ATOM 233 CB TYR A 14 5.106 3.972 6.336 1.00 0.00 C ATOM 234 CG TYR A 14 6.141 2.916 6.665 1.00 0.00 C ATOM 235 CD1 TYR A 14 5.762 1.674 7.160 1.00 0.00 C ATOM 236 CD2 TYR A 14 7.497 3.163 6.487 1.00 0.00 C ATOM 237 CE1 TYR A 14 6.703 0.709 7.467 1.00 0.00 C ATOM 238 CE2 TYR A 14 8.443 2.203 6.790 1.00 0.00 C ATOM 239 CZ TYR A 14 8.041 0.978 7.279 1.00 0.00 C ATOM 240 OH TYR A 14 8.981 0.020 7.582 1.00 0.00 O ATOM 0 H TYR A 14 3.406 5.535 4.902 1.00 0.00 H new ATOM 0 HA TYR A 14 4.765 2.920 4.519 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.616 4.912 6.126 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.480 4.138 7.213 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.714 1.459 7.307 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.817 4.121 6.105 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.391 -0.251 7.852 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.493 2.411 6.645 1.00 0.00 H new ATOM 0 HH TYR A 14 9.877 0.369 7.391 1.00 0.00 H new ATOM 250 N GLY A 15 2.913 1.686 5.816 1.00 0.00 N ATOM 251 CA GLY A 15 1.703 1.038 6.283 1.00 0.00 C ATOM 252 C GLY A 15 1.540 -0.391 5.853 1.00 0.00 C ATOM 253 O GLY A 15 2.497 -1.066 5.478 1.00 0.00 O ATOM 0 H GLY A 15 3.709 1.068 5.658 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.685 1.078 7.372 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.844 1.608 5.929 1.00 0.00 H new ATOM 257 N PHE A 16 0.293 -0.834 5.916 1.00 0.00 N ATOM 258 CA PHE A 16 -0.076 -2.176 5.551 1.00 0.00 C ATOM 259 C PHE A 16 -1.293 -2.155 4.658 1.00 0.00 C ATOM 260 O PHE A 16 -2.304 -1.519 4.973 1.00 0.00 O ATOM 261 CB PHE A 16 -0.427 -2.991 6.783 1.00 0.00 C ATOM 262 CG PHE A 16 0.674 -3.084 7.817 1.00 0.00 C ATOM 263 CD1 PHE A 16 2.009 -3.114 7.440 1.00 0.00 C ATOM 264 CD2 PHE A 16 0.371 -3.140 9.169 1.00 0.00 C ATOM 265 CE1 PHE A 16 3.013 -3.198 8.386 1.00 0.00 C ATOM 266 CE2 PHE A 16 1.371 -3.224 10.119 1.00 0.00 C ATOM 267 CZ PHE A 16 2.694 -3.252 9.727 1.00 0.00 C ATOM 0 H PHE A 16 -0.491 -0.260 6.226 1.00 0.00 H new ATOM 0 HA PHE A 16 0.774 -2.622 5.035 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.310 -2.555 7.251 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.698 -3.999 6.469 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.267 -3.071 6.392 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.662 -3.118 9.484 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.047 -3.221 8.075 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.117 -3.268 11.168 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.477 -3.316 10.468 1.00 0.00 H new ATOM 277 N ILE A 17 -1.200 -2.843 3.552 1.00 0.00 N ATOM 278 CA ILE A 17 -2.289 -2.903 2.612 1.00 0.00 C ATOM 279 C ILE A 17 -2.851 -4.325 2.569 1.00 0.00 C ATOM 280 O ILE A 17 -2.262 -5.238 3.136 1.00 0.00 O ATOM 281 CB ILE A 17 -1.770 -2.514 1.199 1.00 0.00 C ATOM 282 CG1 ILE A 17 -0.780 -1.341 1.291 1.00 0.00 C ATOM 283 CG2 ILE A 17 -2.887 -2.293 0.159 1.00 0.00 C ATOM 284 CD1 ILE A 17 -1.130 -0.121 0.511 1.00 0.00 C ATOM 0 H ILE A 17 -0.374 -3.375 3.277 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.073 -2.211 2.920 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.226 -3.376 0.812 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.679 -1.060 2.339 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.197 -1.691 0.959 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.443 -2.025 -0.800 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.467 -3.209 0.047 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.542 -1.488 0.494 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.359 0.636 0.654 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.199 -0.373 -0.547 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.089 0.268 0.855 1.00 0.00 H new ATOM 296 N THR A 18 -3.975 -4.520 1.891 1.00 0.00 N ATOM 297 CA THR A 18 -4.568 -5.848 1.774 1.00 0.00 C ATOM 298 C THR A 18 -4.685 -6.244 0.303 1.00 0.00 C ATOM 299 O THR A 18 -5.266 -5.527 -0.503 1.00 0.00 O ATOM 300 CB THR A 18 -5.946 -5.899 2.442 1.00 0.00 C ATOM 301 OG1 THR A 18 -5.842 -5.598 3.822 1.00 0.00 O ATOM 302 CG2 THR A 18 -6.637 -7.250 2.317 1.00 0.00 C ATOM 0 H THR A 18 -4.493 -3.781 1.416 1.00 0.00 H new ATOM 0 HA THR A 18 -3.916 -6.556 2.286 1.00 0.00 H new ATOM 0 HB THR A 18 -6.546 -5.157 1.914 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.731 -5.633 4.232 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.607 -7.210 2.813 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.778 -7.490 1.263 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.021 -8.018 2.785 1.00 0.00 H new ATOM 310 N LYS A 19 -4.120 -7.397 -0.038 1.00 0.00 N ATOM 311 CA LYS A 19 -4.152 -7.894 -1.398 1.00 0.00 C ATOM 312 C LYS A 19 -5.591 -8.208 -1.781 1.00 0.00 C ATOM 313 O LYS A 19 -6.240 -9.051 -1.165 1.00 0.00 O ATOM 314 CB LYS A 19 -3.223 -9.122 -1.510 1.00 0.00 C ATOM 315 CG LYS A 19 -3.817 -10.351 -2.182 1.00 0.00 C ATOM 316 CD LYS A 19 -4.172 -10.082 -3.635 1.00 0.00 C ATOM 317 CE LYS A 19 -3.078 -10.563 -4.574 1.00 0.00 C ATOM 318 NZ LYS A 19 -3.631 -11.055 -5.867 1.00 0.00 N ATOM 0 H LYS A 19 -3.632 -8.005 0.619 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.785 -7.144 -2.098 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.330 -8.828 -2.061 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.901 -9.401 -0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.105 -11.175 -2.128 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.710 -10.665 -1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.109 -10.582 -3.880 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.333 -9.014 -3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.379 -9.748 -4.765 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.513 -11.362 -4.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.853 -11.374 -6.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.278 -11.849 -5.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.149 -10.286 -6.338 1.00 0.00 H new ATOM 332 N ASP A 20 -6.061 -7.501 -2.804 1.00 0.00 N ATOM 333 CA ASP A 20 -7.413 -7.630 -3.330 1.00 0.00 C ATOM 334 C ASP A 20 -8.455 -7.892 -2.234 1.00 0.00 C ATOM 335 O ASP A 20 -9.072 -6.958 -1.722 1.00 0.00 O ATOM 336 CB ASP A 20 -7.450 -8.708 -4.420 1.00 0.00 C ATOM 337 CG ASP A 20 -8.841 -8.928 -4.988 1.00 0.00 C ATOM 338 OD1 ASP A 20 -9.275 -8.111 -5.827 1.00 0.00 O ATOM 339 OD2 ASP A 20 -9.493 -9.918 -4.595 1.00 0.00 O ATOM 0 H ASP A 20 -5.500 -6.808 -3.300 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.688 -6.673 -3.774 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.774 -8.425 -5.227 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.079 -9.646 -4.008 1.00 0.00 H new ATOM 344 N GLU A 21 -8.675 -9.161 -1.905 1.00 0.00 N ATOM 345 CA GLU A 21 -9.678 -9.520 -0.902 1.00 0.00 C ATOM 346 C GLU A 21 -9.149 -10.254 0.344 1.00 0.00 C ATOM 347 O GLU A 21 -9.707 -10.083 1.428 1.00 0.00 O ATOM 348 CB GLU A 21 -10.765 -10.373 -1.557 1.00 0.00 C ATOM 349 CG GLU A 21 -10.260 -11.712 -2.071 1.00 0.00 C ATOM 350 CD GLU A 21 -10.385 -12.817 -1.041 1.00 0.00 C ATOM 351 OE1 GLU A 21 -11.422 -12.866 -0.346 1.00 0.00 O ATOM 352 OE2 GLU A 21 -9.447 -13.632 -0.928 1.00 0.00 O ATOM 0 H GLU A 21 -8.179 -9.953 -2.313 1.00 0.00 H new ATOM 0 HA GLU A 21 -10.062 -8.568 -0.535 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -11.563 -10.548 -0.835 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -11.202 -9.816 -2.386 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.820 -11.988 -2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.216 -11.613 -2.367 1.00 0.00 H new ATOM 359 N GLY A 22 -8.150 -11.134 0.191 1.00 0.00 N ATOM 360 CA GLY A 22 -7.697 -11.924 1.341 1.00 0.00 C ATOM 361 C GLY A 22 -6.236 -11.795 1.734 1.00 0.00 C ATOM 362 O GLY A 22 -5.856 -12.265 2.808 1.00 0.00 O ATOM 0 H GLY A 22 -7.656 -11.313 -0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.305 -11.648 2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.900 -12.974 1.131 1.00 0.00 H new ATOM 366 N GLY A 23 -5.408 -11.207 0.886 1.00 0.00 N ATOM 367 CA GLY A 23 -3.996 -11.105 1.216 1.00 0.00 C ATOM 368 C GLY A 23 -3.671 -9.866 2.020 1.00 0.00 C ATOM 369 O GLY A 23 -4.568 -9.118 2.406 1.00 0.00 O ATOM 0 H GLY A 23 -5.678 -10.804 -0.011 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.694 -11.988 1.780 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.412 -11.099 0.296 1.00 0.00 H new ATOM 373 N ASP A 24 -2.386 -9.641 2.276 1.00 0.00 N ATOM 374 CA ASP A 24 -1.957 -8.478 3.044 1.00 0.00 C ATOM 375 C ASP A 24 -0.535 -8.079 2.702 1.00 0.00 C ATOM 376 O ASP A 24 0.358 -8.919 2.595 1.00 0.00 O ATOM 377 CB ASP A 24 -2.078 -8.756 4.543 1.00 0.00 C ATOM 378 CG ASP A 24 -3.508 -9.023 4.968 1.00 0.00 C ATOM 379 OD1 ASP A 24 -3.998 -10.148 4.734 1.00 0.00 O ATOM 380 OD2 ASP A 24 -4.140 -8.107 5.534 1.00 0.00 O ATOM 0 H ASP A 24 -1.627 -10.246 1.964 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.612 -7.648 2.780 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.459 -9.615 4.802 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.689 -7.904 5.100 1.00 0.00 H new ATOM 385 N VAL A 25 -0.339 -6.778 2.532 1.00 0.00 N ATOM 386 CA VAL A 25 0.961 -6.235 2.203 1.00 0.00 C ATOM 387 C VAL A 25 1.451 -5.262 3.261 1.00 0.00 C ATOM 388 O VAL A 25 0.797 -5.001 4.271 1.00 0.00 O ATOM 389 CB VAL A 25 0.971 -5.569 0.769 1.00 0.00 C ATOM 390 CG1 VAL A 25 1.003 -4.022 0.767 1.00 0.00 C ATOM 391 CG2 VAL A 25 2.172 -6.077 0.000 1.00 0.00 C ATOM 0 H VAL A 25 -1.076 -6.078 2.619 1.00 0.00 H new ATOM 0 HA VAL A 25 1.657 -7.074 2.182 1.00 0.00 H new ATOM 0 HB VAL A 25 0.027 -5.853 0.304 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.008 -3.660 -0.261 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.122 -3.639 1.283 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.902 -3.676 1.278 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.188 -5.623 -0.991 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.085 -5.813 0.535 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.109 -7.161 -0.098 1.00 0.00 H new ATOM 401 N PHE A 26 2.603 -4.726 2.957 1.00 0.00 N ATOM 402 CA PHE A 26 3.279 -3.758 3.749 1.00 0.00 C ATOM 403 C PHE A 26 3.677 -2.632 2.812 1.00 0.00 C ATOM 404 O PHE A 26 3.628 -2.810 1.602 1.00 0.00 O ATOM 405 CB PHE A 26 4.519 -4.383 4.374 1.00 0.00 C ATOM 406 CG PHE A 26 4.257 -5.621 5.196 1.00 0.00 C ATOM 407 CD1 PHE A 26 3.078 -5.775 5.911 1.00 0.00 C ATOM 408 CD2 PHE A 26 5.203 -6.633 5.254 1.00 0.00 C ATOM 409 CE1 PHE A 26 2.848 -6.911 6.662 1.00 0.00 C ATOM 410 CE2 PHE A 26 4.979 -7.771 6.005 1.00 0.00 C ATOM 411 CZ PHE A 26 3.799 -7.911 6.710 1.00 0.00 C ATOM 0 H PHE A 26 3.112 -4.971 2.108 1.00 0.00 H new ATOM 0 HA PHE A 26 2.645 -3.389 4.555 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.222 -4.633 3.580 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.004 -3.640 5.007 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.330 -4.996 5.880 1.00 0.00 H new ATOM 0 HD2 PHE A 26 6.127 -6.530 4.705 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.924 -7.017 7.212 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.726 -8.550 6.041 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.621 -8.800 7.297 1.00 0.00 H new ATOM 421 N VAL A 27 4.043 -1.474 3.326 1.00 0.00 N ATOM 422 CA VAL A 27 4.402 -0.375 2.433 1.00 0.00 C ATOM 423 C VAL A 27 5.474 0.525 3.087 1.00 0.00 C ATOM 424 O VAL A 27 5.549 0.616 4.313 1.00 0.00 O ATOM 425 CB VAL A 27 3.121 0.358 1.892 1.00 0.00 C ATOM 426 CG1 VAL A 27 1.827 -0.348 2.327 1.00 0.00 C ATOM 427 CG2 VAL A 27 3.078 1.832 2.223 1.00 0.00 C ATOM 0 H VAL A 27 4.101 -1.266 4.323 1.00 0.00 H new ATOM 0 HA VAL A 27 4.880 -0.762 1.533 1.00 0.00 H new ATOM 0 HB VAL A 27 3.192 0.294 0.806 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.967 0.192 1.931 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.823 -1.368 1.943 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.772 -0.369 3.415 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.166 2.270 1.817 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.093 1.963 3.305 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.944 2.329 1.786 1.00 0.00 H new ATOM 437 N HIS A 28 6.361 1.100 2.261 1.00 0.00 N ATOM 438 CA HIS A 28 7.503 1.883 2.769 1.00 0.00 C ATOM 439 C HIS A 28 7.311 3.405 2.832 1.00 0.00 C ATOM 440 O HIS A 28 7.470 3.999 3.895 1.00 0.00 O ATOM 441 CB HIS A 28 8.748 1.560 1.929 1.00 0.00 C ATOM 442 CG HIS A 28 9.791 0.789 2.678 1.00 0.00 C ATOM 443 ND1 HIS A 28 9.488 -0.183 3.607 1.00 0.00 N ATOM 444 CD2 HIS A 28 11.144 0.852 2.628 1.00 0.00 C ATOM 445 CE1 HIS A 28 10.609 -0.684 4.098 1.00 0.00 C ATOM 446 NE2 HIS A 28 11.626 -0.074 3.520 1.00 0.00 N ATOM 0 H HIS A 28 6.312 1.040 1.244 1.00 0.00 H new ATOM 0 HA HIS A 28 7.612 1.577 3.809 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.446 0.989 1.051 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.185 2.491 1.569 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.733 1.508 2.004 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.680 -1.461 4.845 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.611 -0.260 3.706 1.00 0.00 H new ATOM 455 N TRP A 29 6.994 4.043 1.710 1.00 0.00 N ATOM 456 CA TRP A 29 6.814 5.499 1.678 1.00 0.00 C ATOM 457 C TRP A 29 6.695 6.007 0.279 1.00 0.00 C ATOM 458 O TRP A 29 5.962 6.983 0.038 1.00 0.00 O ATOM 459 CB TRP A 29 7.933 6.250 2.416 1.00 0.00 C ATOM 460 CG TRP A 29 9.279 5.599 2.296 1.00 0.00 C ATOM 461 CD1 TRP A 29 9.976 5.363 1.146 1.00 0.00 C ATOM 462 CD2 TRP A 29 10.090 5.101 3.366 1.00 0.00 C ATOM 463 NE1 TRP A 29 11.171 4.748 1.436 1.00 0.00 N ATOM 464 CE2 TRP A 29 11.263 4.577 2.792 1.00 0.00 C ATOM 465 CE3 TRP A 29 9.938 5.047 4.756 1.00 0.00 C ATOM 466 CZ2 TRP A 29 12.278 4.008 3.558 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.946 4.481 5.514 1.00 0.00 C ATOM 468 CH2 TRP A 29 12.103 3.969 4.914 1.00 0.00 C ATOM 0 H TRP A 29 6.856 3.581 0.811 1.00 0.00 H new ATOM 0 HA TRP A 29 5.880 5.697 2.204 1.00 0.00 H new ATOM 0 HB2 TRP A 29 7.995 7.266 2.026 1.00 0.00 H new ATOM 0 HB3 TRP A 29 7.671 6.329 3.471 1.00 0.00 H new ATOM 0 HD1 TRP A 29 9.638 5.622 0.153 1.00 0.00 H new ATOM 0 HE1 TRP A 29 11.874 4.465 0.753 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.050 5.440 5.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 13.171 3.612 3.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.839 4.433 6.588 1.00 0.00 H new ATOM 0 HH2 TRP A 29 12.873 3.535 5.535 1.00 0.00 H new ATOM 479 N SER A 30 7.353 5.309 -0.634 1.00 0.00 N ATOM 480 CA SER A 30 7.280 5.629 -2.033 1.00 0.00 C ATOM 481 C SER A 30 6.676 4.432 -2.758 1.00 0.00 C ATOM 482 O SER A 30 6.927 4.194 -3.940 1.00 0.00 O ATOM 483 CB SER A 30 8.661 5.968 -2.596 1.00 0.00 C ATOM 484 OG SER A 30 9.015 7.310 -2.309 1.00 0.00 O ATOM 0 H SER A 30 7.948 4.509 -0.417 1.00 0.00 H new ATOM 0 HA SER A 30 6.655 6.510 -2.178 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.405 5.294 -2.172 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.666 5.810 -3.675 1.00 0.00 H new ATOM 0 HG SER A 30 9.903 7.500 -2.678 1.00 0.00 H new ATOM 490 N ALA A 31 5.825 3.716 -2.014 1.00 0.00 N ATOM 491 CA ALA A 31 5.097 2.575 -2.503 1.00 0.00 C ATOM 492 C ALA A 31 3.633 2.749 -2.134 1.00 0.00 C ATOM 493 O ALA A 31 2.926 1.787 -1.873 1.00 0.00 O ATOM 494 CB ALA A 31 5.629 1.320 -1.880 1.00 0.00 C ATOM 0 H ALA A 31 5.630 3.931 -1.036 1.00 0.00 H new ATOM 0 HA ALA A 31 5.208 2.499 -3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.072 0.462 -2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.683 1.207 -2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.520 1.377 -0.797 1.00 0.00 H new ATOM 629 N LEU A 40 -3.130 7.321 3.005 1.00 0.00 N ATOM 630 CA LEU A 40 -4.169 6.340 2.973 1.00 0.00 C ATOM 631 C LEU A 40 -5.141 6.569 4.099 1.00 0.00 C ATOM 632 O LEU A 40 -4.819 7.176 5.120 1.00 0.00 O ATOM 633 CB LEU A 40 -3.619 4.924 3.106 1.00 0.00 C ATOM 634 CG LEU A 40 -2.482 4.480 2.158 1.00 0.00 C ATOM 635 CD1 LEU A 40 -2.795 3.114 1.600 1.00 0.00 C ATOM 636 CD2 LEU A 40 -2.251 5.471 1.030 1.00 0.00 C ATOM 0 HA LEU A 40 -4.666 6.441 2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.264 4.802 4.129 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -4.451 4.232 2.972 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.561 4.440 2.739 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.993 2.801 0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.885 2.399 2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.733 3.153 1.047 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.443 5.114 0.392 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -3.162 5.570 0.440 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.982 6.441 1.448 1.00 0.00 H new ATOM 648 N LYS A 41 -6.319 6.044 3.905 1.00 0.00 N ATOM 649 CA LYS A 41 -7.374 6.132 4.905 1.00 0.00 C ATOM 650 C LYS A 41 -7.351 4.898 5.805 1.00 0.00 C ATOM 651 O LYS A 41 -8.030 4.851 6.830 1.00 0.00 O ATOM 652 CB LYS A 41 -8.764 6.287 4.256 1.00 0.00 C ATOM 653 CG LYS A 41 -8.759 6.852 2.835 1.00 0.00 C ATOM 654 CD LYS A 41 -7.816 8.035 2.692 1.00 0.00 C ATOM 655 CE LYS A 41 -8.344 9.064 1.706 1.00 0.00 C ATOM 656 NZ LYS A 41 -8.043 10.456 2.141 1.00 0.00 N ATOM 0 H LYS A 41 -6.585 5.543 3.057 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.186 7.022 5.506 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -9.251 5.312 4.241 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.371 6.937 4.886 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.466 6.069 2.135 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.769 7.160 2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.673 8.505 3.665 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -6.839 7.683 2.361 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.903 8.887 0.725 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -9.422 8.943 1.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.420 11.127 1.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.485 10.634 3.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.013 10.580 2.220 1.00 0.00 H new ATOM 670 N GLU A 42 -6.554 3.897 5.410 1.00 0.00 N ATOM 671 CA GLU A 42 -6.421 2.647 6.172 1.00 0.00 C ATOM 672 C GLU A 42 -7.638 1.725 6.014 1.00 0.00 C ATOM 673 O GLU A 42 -7.662 0.633 6.573 1.00 0.00 O ATOM 674 CB GLU A 42 -6.190 2.933 7.663 1.00 0.00 C ATOM 675 CG GLU A 42 -5.292 4.135 7.929 1.00 0.00 C ATOM 676 CD GLU A 42 -6.013 5.261 8.645 1.00 0.00 C ATOM 677 OE1 GLU A 42 -6.885 4.965 9.489 1.00 0.00 O ATOM 678 OE2 GLU A 42 -5.707 6.438 8.361 1.00 0.00 O ATOM 0 H GLU A 42 -5.988 3.929 4.562 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.554 2.131 5.759 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.154 3.098 8.145 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.748 2.052 8.128 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.437 3.819 8.527 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.899 4.506 6.982 1.00 0.00 H new ATOM 685 N GLY A 43 -8.643 2.174 5.271 1.00 0.00 N ATOM 686 CA GLY A 43 -9.847 1.373 5.052 1.00 0.00 C ATOM 687 C GLY A 43 -10.426 1.536 3.659 1.00 0.00 C ATOM 688 O GLY A 43 -11.581 1.940 3.523 1.00 0.00 O ATOM 0 H GLY A 43 -8.651 3.084 4.811 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.612 0.322 5.221 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -10.601 1.653 5.787 1.00 0.00 H new ATOM 692 N GLN A 44 -9.646 1.271 2.634 1.00 0.00 N ATOM 693 CA GLN A 44 -10.125 1.456 1.249 1.00 0.00 C ATOM 694 C GLN A 44 -9.574 0.397 0.341 1.00 0.00 C ATOM 695 O GLN A 44 -9.043 -0.592 0.803 1.00 0.00 O ATOM 696 CB GLN A 44 -9.713 2.847 0.742 1.00 0.00 C ATOM 697 CG GLN A 44 -10.013 3.973 1.717 1.00 0.00 C ATOM 698 CD GLN A 44 -10.492 5.230 1.018 1.00 0.00 C ATOM 699 OE1 GLN A 44 -9.825 5.752 0.125 1.00 0.00 O ATOM 700 NE2 GLN A 44 -11.655 5.726 1.425 1.00 0.00 N ATOM 0 H GLN A 44 -8.688 0.931 2.713 1.00 0.00 H new ATOM 0 HA GLN A 44 -11.212 1.372 1.246 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -8.645 2.842 0.526 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.227 3.047 -0.198 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -10.772 3.643 2.426 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -9.116 4.200 2.293 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -12.175 5.261 2.169 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -12.028 6.572 0.994 1.00 0.00 H new ATOM 709 N VAL A 45 -9.722 0.619 -0.949 1.00 0.00 N ATOM 710 CA VAL A 45 -9.249 -0.289 -1.947 1.00 0.00 C ATOM 711 C VAL A 45 -8.299 0.489 -2.820 1.00 0.00 C ATOM 712 O VAL A 45 -8.571 1.613 -3.210 1.00 0.00 O ATOM 713 CB VAL A 45 -10.455 -0.862 -2.692 1.00 0.00 C ATOM 714 CG1 VAL A 45 -10.035 -1.747 -3.858 1.00 0.00 C ATOM 715 CG2 VAL A 45 -11.327 -1.634 -1.719 1.00 0.00 C ATOM 0 H VAL A 45 -10.181 1.448 -1.328 1.00 0.00 H new ATOM 0 HA VAL A 45 -8.710 -1.145 -1.541 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.023 -0.033 -3.113 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -10.922 -2.133 -4.360 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -9.444 -1.163 -4.564 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -9.437 -2.579 -3.486 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -12.188 -2.044 -2.248 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -10.750 -2.448 -1.280 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -11.671 -0.966 -0.929 1.00 0.00 H new ATOM 725 N VAL A 46 -7.134 -0.062 -3.028 1.00 0.00 N ATOM 726 CA VAL A 46 -6.101 0.632 -3.755 1.00 0.00 C ATOM 727 C VAL A 46 -5.811 -0.085 -5.060 1.00 0.00 C ATOM 728 O VAL A 46 -6.353 -1.153 -5.319 1.00 0.00 O ATOM 729 CB VAL A 46 -4.857 0.725 -2.811 1.00 0.00 C ATOM 730 CG1 VAL A 46 -3.505 0.442 -3.476 1.00 0.00 C ATOM 731 CG2 VAL A 46 -4.840 2.072 -2.099 1.00 0.00 C ATOM 0 H VAL A 46 -6.874 -0.993 -2.704 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.405 1.641 -4.034 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.981 -0.084 -2.091 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -2.710 0.532 -2.736 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.506 -0.568 -3.886 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.337 1.160 -4.279 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.970 2.127 -1.444 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.790 2.873 -2.837 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.748 2.182 -1.506 1.00 0.00 H new ATOM 741 N GLU A 47 -4.943 0.512 -5.851 1.00 0.00 N ATOM 742 CA GLU A 47 -4.528 -0.058 -7.120 1.00 0.00 C ATOM 743 C GLU A 47 -3.040 -0.327 -7.020 1.00 0.00 C ATOM 744 O GLU A 47 -2.236 0.599 -7.150 1.00 0.00 O ATOM 745 CB GLU A 47 -4.847 0.896 -8.277 1.00 0.00 C ATOM 746 CG GLU A 47 -5.804 0.311 -9.303 1.00 0.00 C ATOM 747 CD GLU A 47 -5.937 1.181 -10.538 1.00 0.00 C ATOM 748 OE1 GLU A 47 -6.694 2.173 -10.487 1.00 0.00 O ATOM 749 OE2 GLU A 47 -5.284 0.869 -11.556 1.00 0.00 O ATOM 0 H GLU A 47 -4.504 1.407 -5.634 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.067 -0.983 -7.325 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.277 1.813 -7.873 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.918 1.172 -8.775 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.456 -0.679 -9.596 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.785 0.181 -8.847 1.00 0.00 H new ATOM 756 N PHE A 48 -2.660 -1.570 -6.698 1.00 0.00 N ATOM 757 CA PHE A 48 -1.243 -1.850 -6.490 1.00 0.00 C ATOM 758 C PHE A 48 -0.717 -3.203 -6.945 1.00 0.00 C ATOM 759 O PHE A 48 -1.454 -4.113 -7.290 1.00 0.00 O ATOM 760 CB PHE A 48 -0.920 -1.680 -4.990 1.00 0.00 C ATOM 761 CG PHE A 48 -1.431 -2.796 -4.079 1.00 0.00 C ATOM 762 CD1 PHE A 48 -2.327 -3.770 -4.531 1.00 0.00 C ATOM 763 CD2 PHE A 48 -1.006 -2.873 -2.758 1.00 0.00 C ATOM 764 CE1 PHE A 48 -2.773 -4.773 -3.698 1.00 0.00 C ATOM 765 CE2 PHE A 48 -1.460 -3.882 -1.932 1.00 0.00 C ATOM 766 CZ PHE A 48 -2.337 -4.826 -2.399 1.00 0.00 C ATOM 0 H PHE A 48 -3.288 -2.365 -6.581 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.736 -1.134 -7.136 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.161 -1.606 -4.875 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.342 -0.734 -4.650 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.676 -3.735 -5.552 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.315 -2.137 -2.374 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.464 -5.516 -4.067 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.121 -3.928 -0.908 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.685 -5.611 -1.744 1.00 0.00 H new ATOM 776 N GLU A 49 0.608 -3.314 -6.843 1.00 0.00 N ATOM 777 CA GLU A 49 1.323 -4.531 -7.139 1.00 0.00 C ATOM 778 C GLU A 49 1.980 -4.947 -5.834 1.00 0.00 C ATOM 779 O GLU A 49 2.295 -4.084 -5.007 1.00 0.00 O ATOM 780 CB GLU A 49 2.353 -4.320 -8.263 1.00 0.00 C ATOM 781 CG GLU A 49 3.639 -3.630 -7.824 1.00 0.00 C ATOM 782 CD GLU A 49 4.589 -3.373 -8.979 1.00 0.00 C ATOM 783 OE1 GLU A 49 4.162 -2.743 -9.969 1.00 0.00 O ATOM 784 OE2 GLU A 49 5.759 -3.801 -8.892 1.00 0.00 O ATOM 0 H GLU A 49 1.211 -2.546 -6.548 1.00 0.00 H new ATOM 0 HA GLU A 49 0.655 -5.310 -7.507 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.605 -5.289 -8.694 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.892 -3.730 -9.055 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.393 -2.683 -7.344 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.140 -4.245 -7.077 1.00 0.00 H new ATOM 791 N ILE A 50 2.149 -6.232 -5.613 1.00 0.00 N ATOM 792 CA ILE A 50 2.723 -6.682 -4.356 1.00 0.00 C ATOM 793 C ILE A 50 3.685 -7.845 -4.530 1.00 0.00 C ATOM 794 O ILE A 50 3.318 -8.911 -5.024 1.00 0.00 O ATOM 795 CB ILE A 50 1.607 -7.047 -3.355 1.00 0.00 C ATOM 796 CG1 ILE A 50 0.517 -7.912 -4.024 1.00 0.00 C ATOM 797 CG2 ILE A 50 1.014 -5.772 -2.764 1.00 0.00 C ATOM 798 CD1 ILE A 50 -0.438 -7.161 -4.949 1.00 0.00 C ATOM 0 H ILE A 50 1.904 -6.973 -6.269 1.00 0.00 H new ATOM 0 HA ILE A 50 3.305 -5.851 -3.959 1.00 0.00 H new ATOM 0 HB ILE A 50 2.038 -7.641 -2.549 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.004 -8.702 -4.596 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.068 -8.398 -3.243 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.226 -6.031 -2.057 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.795 -5.213 -2.248 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.597 -5.160 -3.564 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.164 -7.859 -5.367 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.961 -6.389 -4.384 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.128 -6.698 -5.758 1.00 0.00 H new ATOM 810 N GLN A 51 4.927 -7.617 -4.112 1.00 0.00 N ATOM 811 CA GLN A 51 5.969 -8.627 -4.204 1.00 0.00 C ATOM 812 C GLN A 51 6.197 -9.293 -2.853 1.00 0.00 C ATOM 813 O GLN A 51 6.771 -8.692 -1.939 1.00 0.00 O ATOM 814 CB GLN A 51 7.273 -8.001 -4.704 1.00 0.00 C ATOM 815 CG GLN A 51 7.133 -7.287 -6.039 1.00 0.00 C ATOM 816 CD GLN A 51 8.417 -7.300 -6.845 1.00 0.00 C ATOM 817 OE1 GLN A 51 9.269 -8.170 -6.663 1.00 0.00 O ATOM 818 NE2 GLN A 51 8.562 -6.332 -7.742 1.00 0.00 N ATOM 0 H GLN A 51 5.235 -6.734 -3.704 1.00 0.00 H new ATOM 0 HA GLN A 51 5.644 -9.387 -4.915 1.00 0.00 H new ATOM 0 HB2 GLN A 51 7.635 -7.293 -3.959 1.00 0.00 H new ATOM 0 HB3 GLN A 51 8.029 -8.781 -4.796 1.00 0.00 H new ATOM 0 HG2 GLN A 51 6.340 -7.760 -6.618 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.828 -6.255 -5.865 1.00 0.00 H new ATOM 0 HE21 GLN A 51 7.830 -5.632 -7.859 1.00 0.00 H new ATOM 0 HE22 GLN A 51 9.405 -6.289 -8.314 1.00 0.00 H new ATOM 900 N PRO A 57 6.915 -9.007 1.596 1.00 0.00 N ATOM 901 CA PRO A 57 5.616 -8.761 0.962 1.00 0.00 C ATOM 902 C PRO A 57 5.191 -7.305 1.103 1.00 0.00 C ATOM 903 O PRO A 57 4.516 -6.938 2.064 1.00 0.00 O ATOM 904 CB PRO A 57 4.649 -9.671 1.728 1.00 0.00 C ATOM 905 CG PRO A 57 5.513 -10.676 2.409 1.00 0.00 C ATOM 906 CD PRO A 57 6.805 -9.972 2.705 1.00 0.00 C ATOM 0 HA PRO A 57 5.641 -8.964 -0.109 1.00 0.00 H new ATOM 0 HB2 PRO A 57 4.062 -9.103 2.450 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.943 -10.153 1.052 1.00 0.00 H new ATOM 0 HG2 PRO A 57 5.046 -11.037 3.325 1.00 0.00 H new ATOM 0 HG3 PRO A 57 5.678 -11.545 1.772 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.781 -9.473 3.674 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.647 -10.664 2.724 1.00 0.00 H new ATOM 914 N GLN A 58 5.606 -6.473 0.151 1.00 0.00 N ATOM 915 CA GLN A 58 5.269 -5.056 0.183 1.00 0.00 C ATOM 916 C GLN A 58 4.761 -4.545 -1.148 1.00 0.00 C ATOM 917 O GLN A 58 5.169 -5.000 -2.218 1.00 0.00 O ATOM 918 CB GLN A 58 6.476 -4.210 0.600 1.00 0.00 C ATOM 919 CG GLN A 58 6.178 -2.722 0.830 1.00 0.00 C ATOM 920 CD GLN A 58 7.355 -1.837 0.472 1.00 0.00 C ATOM 921 OE1 GLN A 58 7.957 -1.204 1.339 1.00 0.00 O ATOM 922 NE2 GLN A 58 7.691 -1.788 -0.813 1.00 0.00 N ATOM 0 H GLN A 58 6.174 -6.756 -0.648 1.00 0.00 H new ATOM 0 HA GLN A 58 4.470 -4.959 0.918 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.894 -4.627 1.516 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.244 -4.297 -0.169 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.313 -2.431 0.234 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.913 -2.564 1.875 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.164 -2.329 -1.499 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.475 -1.209 -1.113 1.00 0.00 H new ATOM 931 N ALA A 59 3.930 -3.528 -1.046 1.00 0.00 N ATOM 932 CA ALA A 59 3.408 -2.834 -2.177 1.00 0.00 C ATOM 933 C ALA A 59 4.550 -2.056 -2.793 1.00 0.00 C ATOM 934 O ALA A 59 5.440 -1.590 -2.086 1.00 0.00 O ATOM 935 CB ALA A 59 2.331 -1.873 -1.717 1.00 0.00 C ATOM 0 H ALA A 59 3.600 -3.163 -0.152 1.00 0.00 H new ATOM 0 HA ALA A 59 2.978 -3.528 -2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.928 -1.339 -2.578 1.00 0.00 H new ATOM 0 HB2 ALA A 59 1.531 -2.430 -1.228 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.758 -1.158 -1.014 1.00 0.00 H new ATOM 941 N ALA A 60 4.532 -1.938 -4.092 1.00 0.00 N ATOM 942 CA ALA A 60 5.583 -1.218 -4.808 1.00 0.00 C ATOM 943 C ALA A 60 5.003 -0.082 -5.634 1.00 0.00 C ATOM 944 O ALA A 60 5.614 0.974 -5.794 1.00 0.00 O ATOM 945 CB ALA A 60 6.336 -2.174 -5.697 1.00 0.00 C ATOM 0 H ALA A 60 3.804 -2.328 -4.690 1.00 0.00 H new ATOM 0 HA ALA A 60 6.266 -0.787 -4.077 1.00 0.00 H new ATOM 0 HB1 ALA A 60 7.119 -1.635 -6.230 1.00 0.00 H new ATOM 0 HB2 ALA A 60 6.785 -2.959 -5.089 1.00 0.00 H new ATOM 0 HB3 ALA A 60 5.649 -2.620 -6.416 1.00 0.00 H new ATOM 951 N HIS A 61 3.812 -0.322 -6.145 1.00 0.00 N ATOM 952 CA HIS A 61 3.090 0.628 -6.950 1.00 0.00 C ATOM 953 C HIS A 61 1.711 0.741 -6.361 1.00 0.00 C ATOM 954 O HIS A 61 0.982 -0.235 -6.344 1.00 0.00 O ATOM 955 CB HIS A 61 3.023 0.109 -8.378 1.00 0.00 C ATOM 956 CG HIS A 61 4.043 0.718 -9.290 1.00 0.00 C ATOM 957 ND1 HIS A 61 3.958 2.012 -9.759 1.00 0.00 N ATOM 958 CD2 HIS A 61 5.178 0.202 -9.818 1.00 0.00 C ATOM 959 CE1 HIS A 61 4.996 2.265 -10.537 1.00 0.00 C ATOM 960 NE2 HIS A 61 5.751 1.184 -10.589 1.00 0.00 N ATOM 0 H HIS A 61 3.314 -1.201 -6.006 1.00 0.00 H new ATOM 0 HA HIS A 61 3.574 1.604 -6.963 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.157 -0.973 -8.368 1.00 0.00 H new ATOM 0 HB3 HIS A 61 2.028 0.303 -8.779 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.561 -0.796 -9.662 1.00 0.00 H new ATOM 0 HE1 HIS A 61 5.193 3.198 -11.044 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.619 1.092 -11.116 1.00 0.00 H new ATOM 969 N VAL A 62 1.376 1.894 -5.806 1.00 0.00 N ATOM 970 CA VAL A 62 0.102 2.054 -5.154 1.00 0.00 C ATOM 971 C VAL A 62 -0.651 3.283 -5.643 1.00 0.00 C ATOM 972 O VAL A 62 -0.080 4.353 -5.850 1.00 0.00 O ATOM 973 CB VAL A 62 0.337 2.116 -3.643 1.00 0.00 C ATOM 974 CG1 VAL A 62 -0.927 2.462 -2.845 1.00 0.00 C ATOM 975 CG2 VAL A 62 0.888 0.782 -3.221 1.00 0.00 C ATOM 0 H VAL A 62 1.969 2.724 -5.797 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.528 1.200 -5.401 1.00 0.00 H new ATOM 0 HB VAL A 62 1.039 2.922 -3.429 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.690 2.489 -1.781 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.300 3.437 -3.159 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.691 1.706 -3.027 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.069 0.787 -2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.170 -0.002 -3.464 1.00 0.00 H new ATOM 0 HG23 VAL A 62 1.824 0.592 -3.746 1.00 0.00 H new ATOM 985 N LYS A 63 -1.948 3.101 -5.804 1.00 0.00 N ATOM 986 CA LYS A 63 -2.848 4.152 -6.232 1.00 0.00 C ATOM 987 C LYS A 63 -4.086 4.067 -5.346 1.00 0.00 C ATOM 988 O LYS A 63 -4.080 3.298 -4.388 1.00 0.00 O ATOM 989 CB LYS A 63 -3.191 3.986 -7.712 1.00 0.00 C ATOM 990 CG LYS A 63 -1.965 3.781 -8.602 1.00 0.00 C ATOM 991 CD LYS A 63 -2.222 2.731 -9.671 1.00 0.00 C ATOM 992 CE LYS A 63 -1.276 2.890 -10.849 1.00 0.00 C ATOM 993 NZ LYS A 63 -1.822 3.816 -11.880 1.00 0.00 N ATOM 0 H LYS A 63 -2.411 2.207 -5.639 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.389 5.136 -6.131 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.861 3.134 -7.828 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.734 4.868 -8.052 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.696 4.725 -9.075 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.116 3.478 -7.989 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.104 1.736 -9.241 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -3.252 2.809 -10.018 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.316 3.266 -10.495 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.090 1.915 -11.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.146 3.897 -12.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.726 3.445 -12.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.976 4.754 -11.458 1.00 0.00 H new ATOM 1007 N VAL A 64 -5.140 4.832 -5.623 1.00 0.00 N ATOM 1008 CA VAL A 64 -6.328 4.770 -4.764 1.00 0.00 C ATOM 1009 C VAL A 64 -7.594 4.384 -5.518 1.00 0.00 C ATOM 1010 O VAL A 64 -7.806 4.780 -6.664 1.00 0.00 O ATOM 1011 CB VAL A 64 -6.549 6.099 -3.977 1.00 0.00 C ATOM 1012 CG1 VAL A 64 -7.500 7.066 -4.692 1.00 0.00 C ATOM 1013 CG2 VAL A 64 -7.057 5.791 -2.571 1.00 0.00 C ATOM 0 H VAL A 64 -5.201 5.482 -6.407 1.00 0.00 H new ATOM 0 HA VAL A 64 -6.125 3.974 -4.048 1.00 0.00 H new ATOM 0 HB VAL A 64 -5.584 6.602 -3.918 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -7.614 7.971 -4.096 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -7.090 7.324 -5.669 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -8.473 6.591 -4.820 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -7.209 6.723 -2.027 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -8.001 5.250 -2.636 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -6.324 5.179 -2.045 1.00 0.00 H new ATOM 1023 N VAL A 65 -8.440 3.627 -4.832 1.00 0.00 N ATOM 1024 CA VAL A 65 -9.702 3.195 -5.377 1.00 0.00 C ATOM 1025 C VAL A 65 -10.712 2.986 -4.231 1.00 0.00 C ATOM 1026 O VAL A 65 -10.377 3.090 -3.043 1.00 0.00 O ATOM 1027 CB VAL A 65 -9.552 1.914 -6.282 1.00 0.00 C ATOM 1028 CG1 VAL A 65 -8.260 1.950 -7.094 1.00 0.00 C ATOM 1029 CG2 VAL A 65 -9.598 0.605 -5.505 1.00 0.00 C ATOM 0 H VAL A 65 -8.262 3.300 -3.882 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.082 3.976 -6.036 1.00 0.00 H new ATOM 0 HB VAL A 65 -10.417 1.941 -6.945 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.190 1.051 -7.706 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -8.260 2.829 -7.739 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -7.406 1.996 -6.418 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -9.488 -0.232 -6.195 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -8.786 0.585 -4.778 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -10.553 0.524 -4.985 1.00 0.00 H new ATOM 1039 N GLU A 66 -11.938 2.698 -4.590 1.00 0.00 N ATOM 1040 CA GLU A 66 -12.991 2.474 -3.600 1.00 0.00 C ATOM 1041 C GLU A 66 -13.845 1.268 -3.976 1.00 0.00 C ATOM 1042 O GLU A 66 -14.867 1.033 -3.299 1.00 0.00 O ATOM 1043 CB GLU A 66 -13.875 3.715 -3.463 1.00 0.00 C ATOM 1044 CG GLU A 66 -14.207 4.366 -4.790 1.00 0.00 C ATOM 1045 CD GLU A 66 -14.838 5.736 -4.630 1.00 0.00 C ATOM 1046 OE1 GLU A 66 -16.071 5.803 -4.445 1.00 0.00 O ATOM 1047 OE2 GLU A 66 -14.098 6.741 -4.691 1.00 0.00 O ATOM 1048 OXT GLU A 66 -13.484 0.568 -4.946 1.00 0.00 O ATOM 0 H GLU A 66 -12.243 2.610 -5.559 1.00 0.00 H new ATOM 0 HA GLU A 66 -12.511 2.275 -2.642 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -14.802 3.438 -2.960 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -13.372 4.442 -2.826 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -13.297 4.457 -5.383 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -14.887 3.721 -5.346 1.00 0.00 H new