USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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 80 HIS : no HD1:sc= -0.853 X(o=0.096,f=0.24) USER MOD Set 1.2: A 85 THR OG1 : rot 66:sc= 0.949 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 173:sc=-0.00647 (180deg=-0.106) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ -170:sc= -0.012 (180deg=-0.123) USER MOD Single : A 76 LYS NZ :NH3+ 176:sc= -0.449 (180deg=-0.496) USER MOD Single : A 82 GLN : amide:sc= -1.12 K(o=-1.1,f=0) USER MOD Single : A 83 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.11) USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 HIS : no HD1:sc= -2.33! C(o=-2.3!,f=-3.9!) USER MOD Single : A 94 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 95 TYR OH : rot 19:sc= 1.07 USER MOD Single : A 96 MET CE :methyl 177:sc= 0 (180deg=-0.0115) USER MOD Single : A 98 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 99 THR OG1 : rot 155:sc= 0.114 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 60 10.452 -9.728 -4.011 1.00 0.00 N ATOM 2 CA ILE A 60 9.554 -10.875 -3.729 1.00 0.00 C ATOM 3 C ILE A 60 8.189 -10.397 -3.297 1.00 0.00 C ATOM 4 O ILE A 60 7.220 -10.932 -3.839 1.00 0.00 O ATOM 5 CB ILE A 60 10.217 -11.904 -2.830 1.00 0.00 C ATOM 6 CG1 ILE A 60 11.163 -12.846 -3.622 1.00 0.00 C ATOM 7 CG2 ILE A 60 9.190 -12.756 -2.051 1.00 0.00 C ATOM 8 CD1 ILE A 60 12.441 -12.204 -4.172 1.00 0.00 C ATOM 0 HA ILE A 60 9.370 -11.427 -4.651 1.00 0.00 H new ATOM 0 HB ILE A 60 10.805 -11.329 -2.115 1.00 0.00 H new ATOM 0 HG12 ILE A 60 11.446 -13.674 -2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 60 10.605 -13.271 -4.456 1.00 0.00 H new ATOM 0 HG21 ILE A 60 9.716 -13.476 -1.424 1.00 0.00 H new ATOM 0 HG22 ILE A 60 8.579 -12.106 -1.424 1.00 0.00 H new ATOM 0 HG23 ILE A 60 8.550 -13.288 -2.755 1.00 0.00 H new ATOM 0 HD11 ILE A 60 13.024 -12.954 -4.706 1.00 0.00 H new ATOM 0 HD12 ILE A 60 12.178 -11.396 -4.854 1.00 0.00 H new ATOM 0 HD13 ILE A 60 13.032 -11.805 -3.347 1.00 0.00 H new ATOM 19 N PRO A 61 8.006 -9.431 -2.394 1.00 0.00 N ATOM 20 CA PRO A 61 6.715 -8.834 -2.182 1.00 0.00 C ATOM 21 C PRO A 61 6.455 -7.945 -3.358 1.00 0.00 C ATOM 22 O PRO A 61 7.360 -7.227 -3.783 1.00 0.00 O ATOM 23 CB PRO A 61 6.861 -7.994 -0.911 1.00 0.00 C ATOM 24 CG PRO A 61 8.056 -8.608 -0.182 1.00 0.00 C ATOM 25 CD PRO A 61 8.939 -9.088 -1.332 1.00 0.00 C ATOM 0 HA PRO A 61 5.903 -9.555 -2.080 1.00 0.00 H new ATOM 0 HB2 PRO A 61 7.036 -6.944 -1.147 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.959 -8.037 -0.301 1.00 0.00 H new ATOM 0 HG2 PRO A 61 8.568 -7.877 0.444 1.00 0.00 H new ATOM 0 HG3 PRO A 61 7.755 -9.430 0.468 1.00 0.00 H new ATOM 0 HD2 PRO A 61 9.633 -8.310 -1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 61 9.539 -9.949 -1.038 1.00 0.00 H new ATOM 33 N LEU A 62 5.206 -7.969 -3.870 1.00 0.00 N ATOM 34 CA LEU A 62 4.802 -7.088 -4.924 1.00 0.00 C ATOM 35 C LEU A 62 4.392 -5.787 -4.322 1.00 0.00 C ATOM 36 O LEU A 62 4.146 -5.681 -3.121 1.00 0.00 O ATOM 37 CB LEU A 62 3.562 -7.561 -5.703 1.00 0.00 C ATOM 38 CG LEU A 62 3.694 -8.896 -6.456 1.00 0.00 C ATOM 39 CD1 LEU A 62 2.380 -9.158 -7.212 1.00 0.00 C ATOM 40 CD2 LEU A 62 4.902 -8.928 -7.410 1.00 0.00 C ATOM 0 H LEU A 62 4.474 -8.603 -3.550 1.00 0.00 H new ATOM 0 HA LEU A 62 5.655 -7.035 -5.601 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.731 -7.645 -5.003 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.296 -6.788 -6.423 1.00 0.00 H new ATOM 0 HG LEU A 62 3.876 -9.688 -5.729 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.453 -10.101 -7.753 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.555 -9.211 -6.501 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.199 -8.348 -7.918 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.943 -9.894 -7.913 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.800 -8.137 -8.153 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.819 -8.776 -6.841 1.00 0.00 H new ATOM 52 N SER A 63 4.290 -4.765 -5.188 1.00 0.00 N ATOM 53 CA SER A 63 3.814 -3.479 -4.795 1.00 0.00 C ATOM 54 C SER A 63 2.681 -3.196 -5.701 1.00 0.00 C ATOM 55 O SER A 63 2.603 -3.760 -6.792 1.00 0.00 O ATOM 56 CB SER A 63 4.904 -2.398 -4.978 1.00 0.00 C ATOM 57 OG SER A 63 4.450 -1.103 -4.612 1.00 0.00 O ATOM 0 H SER A 63 4.541 -4.833 -6.174 1.00 0.00 H new ATOM 0 HA SER A 63 3.530 -3.468 -3.743 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.775 -2.658 -4.376 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.228 -2.386 -6.019 1.00 0.00 H new ATOM 0 HG SER A 63 5.173 -0.454 -4.743 1.00 0.00 H new ATOM 63 N CYS A 64 1.771 -2.305 -5.249 1.00 0.00 N ATOM 64 CA CYS A 64 0.646 -1.921 -6.031 1.00 0.00 C ATOM 65 C CYS A 64 1.082 -0.975 -7.090 1.00 0.00 C ATOM 66 O CYS A 64 2.194 -0.452 -7.073 1.00 0.00 O ATOM 67 CB CYS A 64 -0.455 -1.212 -5.225 1.00 0.00 C ATOM 68 SG CYS A 64 -0.904 -2.074 -3.755 1.00 0.00 S ATOM 0 H CYS A 64 1.822 -1.853 -4.336 1.00 0.00 H new ATOM 0 HA CYS A 64 0.235 -2.846 -6.434 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.115 -0.210 -4.962 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.338 -1.094 -5.853 1.00 0.00 H new ATOM 73 N THR A 65 0.161 -0.715 -8.033 1.00 0.00 N ATOM 74 CA THR A 65 0.356 0.209 -9.110 1.00 0.00 C ATOM 75 C THR A 65 0.286 1.607 -8.566 1.00 0.00 C ATOM 76 O THR A 65 0.960 2.507 -9.070 1.00 0.00 O ATOM 77 CB THR A 65 -0.655 0.025 -10.221 1.00 0.00 C ATOM 78 OG1 THR A 65 -1.093 1.278 -10.728 1.00 0.00 O ATOM 79 CG2 THR A 65 -1.867 -0.792 -9.723 1.00 0.00 C ATOM 0 H THR A 65 -0.755 -1.164 -8.048 1.00 0.00 H new ATOM 0 HA THR A 65 1.336 0.020 -9.548 1.00 0.00 H new ATOM 0 HB THR A 65 -0.165 -0.521 -11.027 1.00 0.00 H new ATOM 0 HG1 THR A 65 -1.744 1.131 -11.445 1.00 0.00 H new ATOM 0 HG21 THR A 65 -2.583 -0.914 -10.536 1.00 0.00 H new ATOM 0 HG22 THR A 65 -1.531 -1.773 -9.386 1.00 0.00 H new ATOM 0 HG23 THR A 65 -2.344 -0.267 -8.895 1.00 0.00 H new ATOM 87 N ILE A 66 -0.521 1.802 -7.500 1.00 0.00 N ATOM 88 CA ILE A 66 -0.663 3.072 -6.857 1.00 0.00 C ATOM 89 C ILE A 66 0.470 3.321 -5.926 1.00 0.00 C ATOM 90 O ILE A 66 0.894 4.461 -5.781 1.00 0.00 O ATOM 91 CB ILE A 66 -1.872 3.253 -5.990 1.00 0.00 C ATOM 92 CG1 ILE A 66 -2.908 2.105 -6.098 1.00 0.00 C ATOM 93 CG2 ILE A 66 -2.381 4.683 -6.266 1.00 0.00 C ATOM 94 CD1 ILE A 66 -3.758 2.083 -7.369 1.00 0.00 C ATOM 0 H ILE A 66 -1.083 1.062 -7.080 1.00 0.00 H new ATOM 0 HA ILE A 66 -0.724 3.749 -7.709 1.00 0.00 H new ATOM 0 HB ILE A 66 -1.627 3.169 -4.931 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -2.377 1.156 -6.024 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -3.577 2.164 -5.239 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -3.266 4.877 -5.660 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -1.602 5.402 -6.011 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.635 4.782 -7.321 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -4.445 1.238 -7.333 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -4.327 3.010 -7.442 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -3.109 1.986 -8.239 1.00 0.00 H new ATOM 106 N CYS A 67 0.978 2.263 -5.255 1.00 0.00 N ATOM 107 CA CYS A 67 2.007 2.414 -4.263 1.00 0.00 C ATOM 108 C CYS A 67 3.339 2.582 -4.924 1.00 0.00 C ATOM 109 O CYS A 67 4.263 3.129 -4.325 1.00 0.00 O ATOM 110 CB CYS A 67 2.068 1.235 -3.278 1.00 0.00 C ATOM 111 SG CYS A 67 0.595 1.227 -2.209 1.00 0.00 S ATOM 0 H CYS A 67 0.674 1.300 -5.401 1.00 0.00 H new ATOM 0 HA CYS A 67 1.756 3.305 -3.687 1.00 0.00 H new ATOM 0 HB2 CYS A 67 2.132 0.296 -3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 67 2.968 1.309 -2.668 1.00 0.00 H new ATOM 116 N ARG A 68 3.450 2.143 -6.194 1.00 0.00 N ATOM 117 CA ARG A 68 4.608 2.364 -7.007 1.00 0.00 C ATOM 118 C ARG A 68 4.565 3.758 -7.579 1.00 0.00 C ATOM 119 O ARG A 68 5.612 4.310 -7.919 1.00 0.00 O ATOM 120 CB ARG A 68 4.673 1.350 -8.166 1.00 0.00 C ATOM 121 CG ARG A 68 6.032 1.235 -8.867 1.00 0.00 C ATOM 122 CD ARG A 68 5.999 0.185 -9.978 1.00 0.00 C ATOM 123 NE ARG A 68 7.376 0.052 -10.528 1.00 0.00 N ATOM 124 CZ ARG A 68 7.595 -0.643 -11.682 1.00 0.00 C ATOM 125 NH1 ARG A 68 6.547 -1.184 -12.370 1.00 0.00 N ATOM 126 NH2 ARG A 68 8.868 -0.809 -12.145 1.00 0.00 N ATOM 0 H ARG A 68 2.713 1.620 -6.668 1.00 0.00 H new ATOM 0 HA ARG A 68 5.491 2.239 -6.381 1.00 0.00 H new ATOM 0 HB2 ARG A 68 4.398 0.368 -7.782 1.00 0.00 H new ATOM 0 HB3 ARG A 68 3.923 1.624 -8.908 1.00 0.00 H new ATOM 0 HG2 ARG A 68 6.310 2.202 -9.286 1.00 0.00 H new ATOM 0 HG3 ARG A 68 6.798 0.972 -8.138 1.00 0.00 H new ATOM 0 HD2 ARG A 68 5.651 -0.771 -9.588 1.00 0.00 H new ATOM 0 HD3 ARG A 68 5.303 0.482 -10.762 1.00 0.00 H new ATOM 0 HE ARG A 68 8.161 0.483 -10.039 1.00 0.00 H new ATOM 0 HH11 ARG A 68 5.595 -1.070 -12.022 1.00 0.00 H new ATOM 0 HH12 ARG A 68 6.716 -1.702 -13.232 1.00 0.00 H new ATOM 0 HH21 ARG A 68 9.654 -0.414 -11.629 1.00 0.00 H new ATOM 0 HH22 ARG A 68 9.033 -1.328 -13.007 1.00 0.00 H new ATOM 140 N LYS A 69 3.350 4.352 -7.704 1.00 0.00 N ATOM 141 CA LYS A 69 3.178 5.667 -8.259 1.00 0.00 C ATOM 142 C LYS A 69 3.650 6.695 -7.278 1.00 0.00 C ATOM 143 O LYS A 69 4.402 7.592 -7.658 1.00 0.00 O ATOM 144 CB LYS A 69 1.720 5.982 -8.655 1.00 0.00 C ATOM 145 CG LYS A 69 1.537 7.308 -9.410 1.00 0.00 C ATOM 146 CD LYS A 69 0.087 7.528 -9.865 1.00 0.00 C ATOM 147 CE LYS A 69 -0.125 8.876 -10.561 1.00 0.00 C ATOM 148 NZ LYS A 69 0.686 8.961 -11.796 1.00 0.00 N ATOM 0 H LYS A 69 2.478 3.910 -7.414 1.00 0.00 H new ATOM 0 HA LYS A 69 3.772 5.695 -9.173 1.00 0.00 H new ATOM 0 HB2 LYS A 69 1.342 5.170 -9.276 1.00 0.00 H new ATOM 0 HB3 LYS A 69 1.109 6.005 -7.753 1.00 0.00 H new ATOM 0 HG2 LYS A 69 1.842 8.134 -8.767 1.00 0.00 H new ATOM 0 HG3 LYS A 69 2.194 7.321 -10.280 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -0.200 6.726 -10.545 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -0.573 7.465 -9.000 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -1.180 9.004 -10.803 1.00 0.00 H new ATOM 0 HE3 LYS A 69 0.147 9.687 -9.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 0.440 9.829 -12.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 1.696 8.980 -11.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 0.493 8.134 -12.396 1.00 0.00 H new ATOM 162 N ARG A 70 3.213 6.597 -5.997 1.00 0.00 N ATOM 163 CA ARG A 70 3.588 7.575 -5.015 1.00 0.00 C ATOM 164 C ARG A 70 4.976 7.289 -4.530 1.00 0.00 C ATOM 165 O ARG A 70 5.702 8.216 -4.171 1.00 0.00 O ATOM 166 CB ARG A 70 2.702 7.600 -3.753 1.00 0.00 C ATOM 167 CG ARG A 70 1.230 7.202 -3.949 1.00 0.00 C ATOM 168 CD ARG A 70 0.439 8.026 -4.971 1.00 0.00 C ATOM 169 NE ARG A 70 -1.004 7.692 -4.817 1.00 0.00 N ATOM 170 CZ ARG A 70 -1.944 8.363 -5.545 1.00 0.00 C ATOM 171 NH1 ARG A 70 -1.565 9.290 -6.472 1.00 0.00 N ATOM 172 NH2 ARG A 70 -3.269 8.101 -5.345 1.00 0.00 N ATOM 0 H ARG A 70 2.610 5.851 -5.650 1.00 0.00 H new ATOM 0 HA ARG A 70 3.486 8.532 -5.527 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.142 6.932 -3.012 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.732 8.605 -3.333 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.195 6.155 -4.251 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.724 7.273 -2.986 1.00 0.00 H new ATOM 0 HD2 ARG A 70 0.602 9.091 -4.809 1.00 0.00 H new ATOM 0 HD3 ARG A 70 0.776 7.802 -5.983 1.00 0.00 H new ATOM 0 HE ARG A 70 -1.291 6.961 -4.166 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -0.575 9.484 -6.624 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -2.271 9.788 -7.013 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -3.553 7.406 -4.654 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -3.975 8.600 -5.887 1.00 0.00 H new ATOM 186 N LYS A 71 5.341 5.984 -4.504 1.00 0.00 N ATOM 187 CA LYS A 71 6.565 5.454 -3.968 1.00 0.00 C ATOM 188 C LYS A 71 6.463 5.526 -2.484 1.00 0.00 C ATOM 189 O LYS A 71 7.008 6.407 -1.819 1.00 0.00 O ATOM 190 CB LYS A 71 7.891 6.045 -4.480 1.00 0.00 C ATOM 191 CG LYS A 71 9.090 5.154 -4.121 1.00 0.00 C ATOM 192 CD LYS A 71 10.158 5.889 -3.302 1.00 0.00 C ATOM 193 CE LYS A 71 11.345 4.997 -2.932 1.00 0.00 C ATOM 194 NZ LYS A 71 12.319 5.753 -2.116 1.00 0.00 N ATOM 0 H LYS A 71 4.738 5.254 -4.884 1.00 0.00 H new ATOM 0 HA LYS A 71 6.640 4.432 -4.339 1.00 0.00 H new ATOM 0 HB2 LYS A 71 7.840 6.167 -5.562 1.00 0.00 H new ATOM 0 HB3 LYS A 71 8.035 7.038 -4.053 1.00 0.00 H new ATOM 0 HG2 LYS A 71 8.738 4.290 -3.557 1.00 0.00 H new ATOM 0 HG3 LYS A 71 9.541 4.774 -5.038 1.00 0.00 H new ATOM 0 HD2 LYS A 71 10.518 6.746 -3.871 1.00 0.00 H new ATOM 0 HD3 LYS A 71 9.705 6.279 -2.390 1.00 0.00 H new ATOM 0 HE2 LYS A 71 10.995 4.125 -2.379 1.00 0.00 H new ATOM 0 HE3 LYS A 71 11.827 4.628 -3.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 13.120 5.136 -1.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 12.665 6.571 -2.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 11.859 6.084 -1.244 1.00 0.00 H new ATOM 208 N VAL A 72 5.715 4.551 -1.952 1.00 0.00 N ATOM 209 CA VAL A 72 5.423 4.393 -0.576 1.00 0.00 C ATOM 210 C VAL A 72 5.541 2.919 -0.422 1.00 0.00 C ATOM 211 O VAL A 72 5.595 2.198 -1.420 1.00 0.00 O ATOM 212 CB VAL A 72 4.016 4.819 -0.222 1.00 0.00 C ATOM 213 CG1 VAL A 72 4.005 6.330 0.073 1.00 0.00 C ATOM 214 CG2 VAL A 72 3.003 4.426 -1.318 1.00 0.00 C ATOM 0 H VAL A 72 5.287 3.826 -2.527 1.00 0.00 H new ATOM 0 HA VAL A 72 6.071 4.994 0.062 1.00 0.00 H new ATOM 0 HB VAL A 72 3.698 4.288 0.675 1.00 0.00 H new ATOM 0 HG11 VAL A 72 2.993 6.643 0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 72 4.673 6.543 0.908 1.00 0.00 H new ATOM 0 HG13 VAL A 72 4.342 6.875 -0.809 1.00 0.00 H new ATOM 0 HG21 VAL A 72 2.005 4.750 -1.024 1.00 0.00 H new ATOM 0 HG22 VAL A 72 3.279 4.906 -2.257 1.00 0.00 H new ATOM 0 HG23 VAL A 72 3.009 3.344 -1.448 1.00 0.00 H new ATOM 224 N LYS A 73 5.584 2.444 0.836 1.00 0.00 N ATOM 225 CA LYS A 73 5.662 1.038 1.094 1.00 0.00 C ATOM 226 C LYS A 73 4.296 0.461 0.963 1.00 0.00 C ATOM 227 O LYS A 73 3.356 0.869 1.645 1.00 0.00 O ATOM 228 CB LYS A 73 6.183 0.676 2.498 1.00 0.00 C ATOM 229 CG LYS A 73 7.710 0.495 2.574 1.00 0.00 C ATOM 230 CD LYS A 73 8.527 1.740 2.196 1.00 0.00 C ATOM 231 CE LYS A 73 10.042 1.523 2.274 1.00 0.00 C ATOM 232 NZ LYS A 73 10.459 1.179 3.651 1.00 0.00 N ATOM 0 H LYS A 73 5.565 3.029 1.671 1.00 0.00 H new ATOM 0 HA LYS A 73 6.373 0.635 0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 73 5.885 1.458 3.197 1.00 0.00 H new ATOM 0 HB3 LYS A 73 5.702 -0.245 2.826 1.00 0.00 H new ATOM 0 HG2 LYS A 73 7.976 0.197 3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 73 7.998 -0.325 1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 73 8.263 2.044 1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 73 8.251 2.561 2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 73 10.334 0.725 1.592 1.00 0.00 H new ATOM 0 HE3 LYS A 73 10.559 2.426 1.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 11.497 1.203 3.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 10.054 1.866 4.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 10.120 0.225 3.888 1.00 0.00 H new ATOM 246 N CYS A 74 4.201 -0.542 0.067 1.00 0.00 N ATOM 247 CA CYS A 74 3.045 -1.359 -0.141 1.00 0.00 C ATOM 248 C CYS A 74 2.810 -2.258 1.039 1.00 0.00 C ATOM 249 O CYS A 74 3.726 -2.504 1.824 1.00 0.00 O ATOM 250 CB CYS A 74 3.253 -2.225 -1.380 1.00 0.00 C ATOM 251 SG CYS A 74 1.692 -2.928 -1.906 1.00 0.00 S ATOM 0 H CYS A 74 4.976 -0.795 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 74 2.181 -0.707 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 74 3.681 -1.627 -2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 74 3.965 -3.021 -1.162 1.00 0.00 H new ATOM 256 N ASP A 75 1.558 -2.758 1.201 1.00 0.00 N ATOM 257 CA ASP A 75 1.163 -3.285 2.480 1.00 0.00 C ATOM 258 C ASP A 75 0.800 -4.715 2.351 1.00 0.00 C ATOM 259 O ASP A 75 1.353 -5.544 3.077 1.00 0.00 O ATOM 260 CB ASP A 75 -0.027 -2.556 3.132 1.00 0.00 C ATOM 261 CG ASP A 75 0.429 -1.156 3.528 1.00 0.00 C ATOM 262 OD1 ASP A 75 1.343 -1.059 4.390 1.00 0.00 O ATOM 263 OD2 ASP A 75 -0.123 -0.166 2.981 1.00 0.00 O ATOM 0 H ASP A 75 0.845 -2.796 0.473 1.00 0.00 H new ATOM 0 HA ASP A 75 2.030 -3.138 3.125 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -0.865 -2.500 2.437 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -0.375 -3.104 4.008 1.00 0.00 H new ATOM 268 N LYS A 76 -0.155 -5.009 1.439 1.00 0.00 N ATOM 269 CA LYS A 76 -0.839 -6.270 1.329 1.00 0.00 C ATOM 270 C LYS A 76 -1.518 -6.600 2.615 1.00 0.00 C ATOM 271 O LYS A 76 -1.155 -7.560 3.296 1.00 0.00 O ATOM 272 CB LYS A 76 0.038 -7.454 0.902 1.00 0.00 C ATOM 273 CG LYS A 76 0.544 -7.316 -0.534 1.00 0.00 C ATOM 274 CD LYS A 76 1.702 -8.275 -0.794 1.00 0.00 C ATOM 275 CE LYS A 76 2.072 -8.407 -2.270 1.00 0.00 C ATOM 276 NZ LYS A 76 0.970 -9.026 -3.039 1.00 0.00 N ATOM 0 H LYS A 76 -0.465 -4.331 0.743 1.00 0.00 H new ATOM 0 HA LYS A 76 -1.560 -6.128 0.524 1.00 0.00 H new ATOM 0 HB2 LYS A 76 0.889 -7.535 1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -0.533 -8.378 0.996 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -0.268 -7.521 -1.232 1.00 0.00 H new ATOM 0 HG3 LYS A 76 0.867 -6.291 -0.714 1.00 0.00 H new ATOM 0 HD2 LYS A 76 2.576 -7.934 -0.239 1.00 0.00 H new ATOM 0 HD3 LYS A 76 1.441 -9.259 -0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 76 2.299 -7.423 -2.681 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.974 -9.011 -2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.218 -9.043 -4.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.816 -9.998 -2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 0.100 -8.472 -2.906 1.00 0.00 H new ATOM 290 N LEU A 77 -2.549 -5.798 2.956 1.00 0.00 N ATOM 291 CA LEU A 77 -3.401 -6.098 4.068 1.00 0.00 C ATOM 292 C LEU A 77 -4.395 -7.080 3.559 1.00 0.00 C ATOM 293 O LEU A 77 -4.727 -8.039 4.255 1.00 0.00 O ATOM 294 CB LEU A 77 -4.213 -4.907 4.585 1.00 0.00 C ATOM 295 CG LEU A 77 -3.391 -3.702 5.066 1.00 0.00 C ATOM 296 CD1 LEU A 77 -4.382 -2.616 5.496 1.00 0.00 C ATOM 297 CD2 LEU A 77 -2.392 -4.039 6.187 1.00 0.00 C ATOM 0 H LEU A 77 -2.791 -4.941 2.459 1.00 0.00 H new ATOM 0 HA LEU A 77 -2.768 -6.441 4.887 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.882 -4.574 3.791 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -4.840 -5.248 5.408 1.00 0.00 H new ATOM 0 HG LEU A 77 -2.763 -3.355 4.246 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -3.834 -1.741 5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -5.007 -2.338 4.648 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -5.011 -2.995 6.301 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.849 -3.138 6.473 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.932 -4.427 7.051 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -1.687 -4.790 5.832 1.00 0.00 H new ATOM 309 N ARG A 78 -4.866 -6.814 2.315 1.00 0.00 N ATOM 310 CA ARG A 78 -5.675 -7.663 1.472 1.00 0.00 C ATOM 311 C ARG A 78 -7.124 -7.302 1.700 1.00 0.00 C ATOM 312 O ARG A 78 -7.540 -7.291 2.859 1.00 0.00 O ATOM 313 CB ARG A 78 -5.489 -9.192 1.661 1.00 0.00 C ATOM 314 CG ARG A 78 -5.901 -10.060 0.458 1.00 0.00 C ATOM 315 CD ARG A 78 -5.008 -9.900 -0.781 1.00 0.00 C ATOM 316 NE ARG A 78 -3.603 -10.214 -0.388 1.00 0.00 N ATOM 317 CZ ARG A 78 -2.604 -10.258 -1.316 1.00 0.00 C ATOM 318 NH1 ARG A 78 -2.877 -10.043 -2.635 1.00 0.00 N ATOM 319 NH2 ARG A 78 -1.325 -10.525 -0.922 1.00 0.00 N ATOM 0 H ARG A 78 -4.661 -5.924 1.860 1.00 0.00 H new ATOM 0 HA ARG A 78 -5.342 -7.474 0.451 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -4.441 -9.388 1.887 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -6.067 -9.507 2.530 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -5.894 -11.107 0.762 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -6.927 -9.815 0.184 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -5.338 -10.568 -1.576 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -5.076 -8.884 -1.170 1.00 0.00 H new ATOM 0 HE ARG A 78 -3.386 -10.399 0.591 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -3.833 -9.848 -2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -2.125 -10.077 -3.324 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -1.119 -10.691 0.063 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -0.575 -10.559 -1.613 1.00 0.00 H new ATOM 333 N PRO A 79 -7.967 -7.015 0.715 1.00 0.00 N ATOM 334 CA PRO A 79 -7.668 -6.905 -0.691 1.00 0.00 C ATOM 335 C PRO A 79 -6.956 -5.609 -0.924 1.00 0.00 C ATOM 336 O PRO A 79 -6.057 -5.586 -1.762 1.00 0.00 O ATOM 337 CB PRO A 79 -9.032 -6.873 -1.387 1.00 0.00 C ATOM 338 CG PRO A 79 -9.982 -7.537 -0.389 1.00 0.00 C ATOM 339 CD PRO A 79 -9.392 -7.131 0.958 1.00 0.00 C ATOM 0 HA PRO A 79 -7.043 -7.719 -1.058 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -9.340 -5.852 -1.611 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -9.008 -7.413 -2.333 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -11.006 -7.181 -0.506 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -10.005 -8.620 -0.511 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -9.812 -6.188 1.306 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -9.604 -7.877 1.724 1.00 0.00 H new ATOM 347 N HIS A 80 -7.365 -4.537 -0.220 1.00 0.00 N ATOM 348 CA HIS A 80 -6.809 -3.236 -0.408 1.00 0.00 C ATOM 349 C HIS A 80 -5.912 -2.931 0.738 1.00 0.00 C ATOM 350 O HIS A 80 -6.155 -3.361 1.866 1.00 0.00 O ATOM 351 CB HIS A 80 -7.900 -2.158 -0.508 1.00 0.00 C ATOM 352 CG HIS A 80 -9.132 -2.492 0.286 1.00 0.00 C ATOM 353 ND1 HIS A 80 -9.297 -2.270 1.637 1.00 0.00 N ATOM 354 CD2 HIS A 80 -10.285 -3.082 -0.133 1.00 0.00 C ATOM 355 CE1 HIS A 80 -10.531 -2.732 1.961 1.00 0.00 C ATOM 356 NE2 HIS A 80 -11.166 -3.235 0.921 1.00 0.00 N ATOM 0 H HIS A 80 -8.095 -4.577 0.492 1.00 0.00 H new ATOM 0 HA HIS A 80 -6.253 -3.230 -1.346 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -7.497 -1.207 -0.159 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -8.175 -2.023 -1.554 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -10.484 -3.388 -1.149 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -10.946 -2.692 2.957 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -12.099 -3.646 0.899 1.00 0.00 H new ATOM 364 N CYS A 81 -4.849 -2.148 0.445 1.00 0.00 N ATOM 365 CA CYS A 81 -3.892 -1.682 1.404 1.00 0.00 C ATOM 366 C CYS A 81 -4.435 -0.594 2.256 1.00 0.00 C ATOM 367 O CYS A 81 -5.560 -0.131 2.096 1.00 0.00 O ATOM 368 CB CYS A 81 -2.706 -1.006 0.712 1.00 0.00 C ATOM 369 SG CYS A 81 -2.076 -2.060 -0.576 1.00 0.00 S ATOM 0 H CYS A 81 -4.651 -1.828 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 81 -3.622 -2.569 1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -3.016 -0.049 0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -1.921 -0.796 1.439 1.00 0.00 H new ATOM 374 N GLN A 82 -3.560 -0.112 3.161 1.00 0.00 N ATOM 375 CA GLN A 82 -3.853 0.987 4.038 1.00 0.00 C ATOM 376 C GLN A 82 -3.678 2.286 3.314 1.00 0.00 C ATOM 377 O GLN A 82 -4.138 3.329 3.776 1.00 0.00 O ATOM 378 CB GLN A 82 -2.957 0.995 5.276 1.00 0.00 C ATOM 379 CG GLN A 82 -3.750 1.108 6.582 1.00 0.00 C ATOM 380 CD GLN A 82 -2.808 0.790 7.741 1.00 0.00 C ATOM 381 OE1 GLN A 82 -2.376 1.685 8.477 1.00 0.00 O ATOM 382 NE2 GLN A 82 -2.493 -0.534 7.897 1.00 0.00 N ATOM 0 H GLN A 82 -2.623 -0.496 3.287 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.887 0.864 4.362 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -2.363 0.081 5.295 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -2.258 1.828 5.208 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -4.162 2.111 6.691 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -4.593 0.417 6.576 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -2.880 -1.229 7.258 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -1.872 -0.825 8.652 1.00 0.00 H new ATOM 391 N GLN A 83 -2.996 2.229 2.152 1.00 0.00 N ATOM 392 CA GLN A 83 -2.799 3.339 1.278 1.00 0.00 C ATOM 393 C GLN A 83 -4.083 3.560 0.522 1.00 0.00 C ATOM 394 O GLN A 83 -4.641 4.656 0.544 1.00 0.00 O ATOM 395 CB GLN A 83 -1.634 3.073 0.311 1.00 0.00 C ATOM 396 CG GLN A 83 -0.957 4.328 -0.256 1.00 0.00 C ATOM 397 CD GLN A 83 -0.158 5.025 0.852 1.00 0.00 C ATOM 398 OE1 GLN A 83 -0.419 6.188 1.182 1.00 0.00 O ATOM 399 NE2 GLN A 83 0.848 4.288 1.418 1.00 0.00 N ATOM 0 H GLN A 83 -2.565 1.370 1.811 1.00 0.00 H new ATOM 0 HA GLN A 83 -2.542 4.229 1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -0.883 2.476 0.828 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.002 2.471 -0.520 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.296 4.057 -1.079 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -1.707 5.008 -0.660 1.00 0.00 H new ATOM 0 HE21 GLN A 83 1.018 3.332 1.105 1.00 0.00 H new ATOM 0 HE22 GLN A 83 1.427 4.695 2.152 1.00 0.00 H new ATOM 408 N CYS A 84 -4.566 2.497 -0.173 1.00 0.00 N ATOM 409 CA CYS A 84 -5.705 2.448 -1.007 1.00 0.00 C ATOM 410 C CYS A 84 -7.044 2.581 -0.337 1.00 0.00 C ATOM 411 O CYS A 84 -7.985 3.015 -0.998 1.00 0.00 O ATOM 412 CB CYS A 84 -5.615 1.132 -1.800 1.00 0.00 C ATOM 413 SG CYS A 84 -3.979 1.033 -2.617 1.00 0.00 S ATOM 0 H CYS A 84 -4.096 1.592 -0.132 1.00 0.00 H new ATOM 0 HA CYS A 84 -5.674 3.336 -1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -5.754 0.281 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -6.410 1.087 -2.544 1.00 0.00 H new ATOM 418 N THR A 85 -7.187 2.243 0.970 1.00 0.00 N ATOM 419 CA THR A 85 -8.437 2.505 1.654 1.00 0.00 C ATOM 420 C THR A 85 -8.543 3.978 1.931 1.00 0.00 C ATOM 421 O THR A 85 -9.634 4.543 1.871 1.00 0.00 O ATOM 422 CB THR A 85 -8.626 1.790 2.975 1.00 0.00 C ATOM 423 OG1 THR A 85 -8.179 0.452 2.868 1.00 0.00 O ATOM 424 CG2 THR A 85 -10.118 1.756 3.363 1.00 0.00 C ATOM 0 H THR A 85 -6.465 1.803 1.540 1.00 0.00 H new ATOM 0 HA THR A 85 -9.206 2.128 0.980 1.00 0.00 H new ATOM 0 HB THR A 85 -8.054 2.328 3.731 1.00 0.00 H new ATOM 0 HG1 THR A 85 -7.209 0.441 2.727 1.00 0.00 H new ATOM 0 HG21 THR A 85 -10.235 1.238 4.315 1.00 0.00 H new ATOM 0 HG22 THR A 85 -10.493 2.775 3.456 1.00 0.00 H new ATOM 0 HG23 THR A 85 -10.682 1.230 2.593 1.00 0.00 H new ATOM 432 N LYS A 86 -7.395 4.617 2.253 1.00 0.00 N ATOM 433 CA LYS A 86 -7.339 5.996 2.640 1.00 0.00 C ATOM 434 C LYS A 86 -7.611 6.924 1.492 1.00 0.00 C ATOM 435 O LYS A 86 -8.331 7.906 1.670 1.00 0.00 O ATOM 436 CB LYS A 86 -6.026 6.374 3.327 1.00 0.00 C ATOM 437 CG LYS A 86 -6.093 7.663 4.161 1.00 0.00 C ATOM 438 CD LYS A 86 -4.788 8.002 4.901 1.00 0.00 C ATOM 439 CE LYS A 86 -4.431 7.016 6.020 1.00 0.00 C ATOM 440 NZ LYS A 86 -3.235 7.487 6.752 1.00 0.00 N ATOM 0 H LYS A 86 -6.483 4.160 2.243 1.00 0.00 H new ATOM 0 HA LYS A 86 -8.137 6.117 3.372 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -5.719 5.553 3.975 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -5.252 6.487 2.568 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -6.352 8.494 3.505 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -6.898 7.569 4.890 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -3.971 8.029 4.181 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -4.872 9.002 5.326 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -5.271 6.915 6.707 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -4.243 6.028 5.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -3.002 6.812 7.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -2.433 7.561 6.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -3.428 8.420 7.169 1.00 0.00 H new ATOM 454 N THR A 87 -7.044 6.642 0.293 1.00 0.00 N ATOM 455 CA THR A 87 -7.212 7.532 -0.825 1.00 0.00 C ATOM 456 C THR A 87 -8.488 7.210 -1.556 1.00 0.00 C ATOM 457 O THR A 87 -9.109 8.103 -2.131 1.00 0.00 O ATOM 458 CB THR A 87 -6.023 7.582 -1.765 1.00 0.00 C ATOM 459 OG1 THR A 87 -6.232 8.558 -2.773 1.00 0.00 O ATOM 460 CG2 THR A 87 -5.740 6.222 -2.424 1.00 0.00 C ATOM 0 H THR A 87 -6.480 5.814 0.102 1.00 0.00 H new ATOM 0 HA THR A 87 -7.279 8.538 -0.412 1.00 0.00 H new ATOM 0 HB THR A 87 -5.155 7.849 -1.162 1.00 0.00 H new ATOM 0 HG1 THR A 87 -5.457 8.581 -3.372 1.00 0.00 H new ATOM 0 HG21 THR A 87 -4.880 6.311 -3.087 1.00 0.00 H new ATOM 0 HG22 THR A 87 -5.529 5.481 -1.653 1.00 0.00 H new ATOM 0 HG23 THR A 87 -6.611 5.908 -2.999 1.00 0.00 H new ATOM 468 N GLY A 88 -8.913 5.925 -1.544 1.00 0.00 N ATOM 469 CA GLY A 88 -10.102 5.516 -2.235 1.00 0.00 C ATOM 470 C GLY A 88 -9.702 5.162 -3.628 1.00 0.00 C ATOM 471 O GLY A 88 -10.096 5.813 -4.593 1.00 0.00 O ATOM 0 H GLY A 88 -8.431 5.171 -1.055 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -10.562 4.662 -1.738 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -10.840 6.318 -2.239 1.00 0.00 H new ATOM 475 N VAL A 89 -8.886 4.094 -3.732 1.00 0.00 N ATOM 476 CA VAL A 89 -8.392 3.545 -4.961 1.00 0.00 C ATOM 477 C VAL A 89 -8.334 2.113 -4.509 1.00 0.00 C ATOM 478 O VAL A 89 -7.514 1.303 -4.923 1.00 0.00 O ATOM 479 CB VAL A 89 -7.050 4.210 -5.319 1.00 0.00 C ATOM 480 CG1 VAL A 89 -5.904 3.523 -4.588 1.00 0.00 C ATOM 481 CG2 VAL A 89 -6.575 4.641 -6.717 1.00 0.00 C ATOM 0 H VAL A 89 -8.553 3.586 -2.913 1.00 0.00 H new ATOM 0 HA VAL A 89 -8.956 3.683 -5.884 1.00 0.00 H new ATOM 0 HB VAL A 89 -7.363 5.203 -4.995 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -4.963 4.005 -4.852 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -6.061 3.599 -3.512 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -5.867 2.472 -4.876 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -5.581 5.082 -6.644 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -6.539 3.771 -7.373 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -7.268 5.376 -7.126 1.00 0.00 H new ATOM 491 N ALA A 90 -9.255 1.732 -3.611 1.00 0.00 N ATOM 492 CA ALA A 90 -9.258 0.388 -3.096 1.00 0.00 C ATOM 493 C ALA A 90 -9.756 -0.517 -4.167 1.00 0.00 C ATOM 494 O ALA A 90 -9.314 -1.654 -4.323 1.00 0.00 O ATOM 495 CB ALA A 90 -10.248 0.160 -1.971 1.00 0.00 C ATOM 0 H ALA A 90 -9.989 2.337 -3.242 1.00 0.00 H new ATOM 0 HA ALA A 90 -8.240 0.207 -2.750 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -10.189 -0.876 -1.639 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -10.011 0.822 -1.138 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -11.257 0.370 -2.326 1.00 0.00 H new ATOM 501 N HIS A 91 -10.668 0.046 -4.973 1.00 0.00 N ATOM 502 CA HIS A 91 -11.124 -0.516 -6.193 1.00 0.00 C ATOM 503 C HIS A 91 -10.058 -0.624 -7.211 1.00 0.00 C ATOM 504 O HIS A 91 -10.089 -1.517 -8.057 1.00 0.00 O ATOM 505 CB HIS A 91 -12.207 0.328 -6.868 1.00 0.00 C ATOM 506 CG HIS A 91 -12.127 1.827 -6.997 1.00 0.00 C ATOM 507 ND1 HIS A 91 -11.503 2.725 -6.159 1.00 0.00 N ATOM 508 CD2 HIS A 91 -12.714 2.583 -7.966 1.00 0.00 C ATOM 509 CE1 HIS A 91 -11.712 3.961 -6.682 1.00 0.00 C ATOM 510 NE2 HIS A 91 -12.451 3.927 -7.772 1.00 0.00 N ATOM 0 H HIS A 91 -11.108 0.941 -4.758 1.00 0.00 H new ATOM 0 HA HIS A 91 -11.498 -1.494 -5.891 1.00 0.00 H new ATOM 0 HB2 HIS A 91 -12.316 -0.063 -7.880 1.00 0.00 H new ATOM 0 HB3 HIS A 91 -13.137 0.113 -6.342 1.00 0.00 H new ATOM 0 HD2 HIS A 91 -13.306 2.186 -8.778 1.00 0.00 H new ATOM 0 HE1 HIS A 91 -11.317 4.870 -6.252 1.00 0.00 H new ATOM 0 HE2 HIS A 91 -12.759 4.714 -8.343 1.00 0.00 H new ATOM 518 N LEU A 92 -9.086 0.307 -7.148 1.00 0.00 N ATOM 519 CA LEU A 92 -8.044 0.386 -8.112 1.00 0.00 C ATOM 520 C LEU A 92 -6.900 -0.451 -7.669 1.00 0.00 C ATOM 521 O LEU A 92 -5.888 -0.543 -8.364 1.00 0.00 O ATOM 522 CB LEU A 92 -7.502 1.822 -8.230 1.00 0.00 C ATOM 523 CG LEU A 92 -8.457 2.980 -8.628 1.00 0.00 C ATOM 524 CD1 LEU A 92 -7.802 3.919 -9.661 1.00 0.00 C ATOM 525 CD2 LEU A 92 -9.761 2.516 -9.280 1.00 0.00 C ATOM 0 H LEU A 92 -9.028 1.013 -6.414 1.00 0.00 H new ATOM 0 HA LEU A 92 -8.456 0.054 -9.065 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -7.060 2.082 -7.268 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -6.692 1.804 -8.959 1.00 0.00 H new ATOM 0 HG LEU A 92 -8.668 3.476 -7.681 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -8.497 4.718 -9.918 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -6.894 4.349 -9.238 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -7.551 3.354 -10.559 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -10.373 3.384 -9.528 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -9.535 1.959 -10.189 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -10.306 1.874 -8.588 1.00 0.00 H new ATOM 537 N CYS A 93 -7.050 -1.048 -6.475 1.00 0.00 N ATOM 538 CA CYS A 93 -5.953 -1.720 -5.835 1.00 0.00 C ATOM 539 C CYS A 93 -5.742 -3.059 -6.443 1.00 0.00 C ATOM 540 O CYS A 93 -6.586 -3.949 -6.344 1.00 0.00 O ATOM 541 CB CYS A 93 -6.124 -1.934 -4.326 1.00 0.00 C ATOM 542 SG CYS A 93 -4.740 -2.882 -3.640 1.00 0.00 S ATOM 0 H CYS A 93 -7.925 -1.068 -5.951 1.00 0.00 H new ATOM 0 HA CYS A 93 -5.103 -1.055 -5.985 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -6.192 -0.969 -3.824 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -7.059 -2.460 -4.134 1.00 0.00 H new ATOM 547 N HIS A 94 -4.569 -3.209 -7.084 1.00 0.00 N ATOM 548 CA HIS A 94 -4.139 -4.471 -7.599 1.00 0.00 C ATOM 549 C HIS A 94 -2.679 -4.492 -7.345 1.00 0.00 C ATOM 550 O HIS A 94 -2.016 -3.472 -7.520 1.00 0.00 O ATOM 551 CB HIS A 94 -4.322 -4.628 -9.118 1.00 0.00 C ATOM 552 CG HIS A 94 -5.741 -4.443 -9.556 1.00 0.00 C ATOM 553 ND1 HIS A 94 -6.756 -5.343 -9.313 1.00 0.00 N ATOM 554 CD2 HIS A 94 -6.325 -3.386 -10.184 1.00 0.00 C ATOM 555 CE1 HIS A 94 -7.893 -4.791 -9.807 1.00 0.00 C ATOM 556 NE2 HIS A 94 -7.682 -3.604 -10.344 1.00 0.00 N ATOM 0 H HIS A 94 -3.912 -2.446 -7.247 1.00 0.00 H new ATOM 0 HA HIS A 94 -4.722 -5.262 -7.128 1.00 0.00 H new ATOM 0 HB2 HIS A 94 -3.691 -3.903 -9.632 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -3.980 -5.618 -9.420 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -5.802 -2.500 -10.512 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -8.861 -5.269 -9.765 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -8.366 -2.986 -10.780 1.00 0.00 H new ATOM 564 N TYR A 95 -2.150 -5.663 -6.936 1.00 0.00 N ATOM 565 CA TYR A 95 -0.731 -5.810 -6.788 1.00 0.00 C ATOM 566 C TYR A 95 -0.254 -6.314 -8.099 1.00 0.00 C ATOM 567 O TYR A 95 -0.795 -7.273 -8.649 1.00 0.00 O ATOM 568 CB TYR A 95 -0.238 -6.761 -5.686 1.00 0.00 C ATOM 569 CG TYR A 95 -0.905 -6.391 -4.402 1.00 0.00 C ATOM 570 CD1 TYR A 95 -0.409 -5.405 -3.565 1.00 0.00 C ATOM 571 CD2 TYR A 95 -2.110 -6.992 -4.075 1.00 0.00 C ATOM 572 CE1 TYR A 95 -1.173 -4.954 -2.521 1.00 0.00 C ATOM 573 CE2 TYR A 95 -2.844 -6.570 -2.984 1.00 0.00 C ATOM 574 CZ TYR A 95 -2.384 -5.529 -2.212 1.00 0.00 C ATOM 575 OH TYR A 95 -3.174 -5.056 -1.145 1.00 0.00 O ATOM 0 H TYR A 95 -2.694 -6.496 -6.711 1.00 0.00 H new ATOM 0 HA TYR A 95 -0.338 -4.840 -6.482 1.00 0.00 H new ATOM 0 HB2 TYR A 95 -0.468 -7.794 -5.947 1.00 0.00 H new ATOM 0 HB3 TYR A 95 0.845 -6.692 -5.583 1.00 0.00 H new ATOM 0 HD1 TYR A 95 0.575 -4.994 -3.735 1.00 0.00 H new ATOM 0 HD2 TYR A 95 -2.481 -7.804 -4.683 1.00 0.00 H new ATOM 0 HE1 TYR A 95 -0.816 -4.127 -1.926 1.00 0.00 H new ATOM 0 HE2 TYR A 95 -3.776 -7.056 -2.738 1.00 0.00 H new ATOM 0 HH TYR A 95 -2.898 -4.145 -0.912 1.00 0.00 H new ATOM 585 N MET A 96 0.770 -5.630 -8.629 1.00 0.00 N ATOM 586 CA MET A 96 1.238 -5.848 -9.966 1.00 0.00 C ATOM 587 C MET A 96 2.677 -6.206 -9.906 1.00 0.00 C ATOM 588 O MET A 96 3.350 -5.926 -8.914 1.00 0.00 O ATOM 589 CB MET A 96 1.086 -4.644 -10.886 1.00 0.00 C ATOM 590 CG MET A 96 -0.370 -4.314 -11.231 1.00 0.00 C ATOM 591 SD MET A 96 -0.517 -3.054 -12.527 1.00 0.00 S ATOM 592 CE MET A 96 -2.326 -3.165 -12.626 1.00 0.00 C ATOM 0 H MET A 96 1.286 -4.910 -8.123 1.00 0.00 H new ATOM 0 HA MET A 96 0.622 -6.644 -10.385 1.00 0.00 H new ATOM 0 HB2 MET A 96 1.544 -3.776 -10.412 1.00 0.00 H new ATOM 0 HB3 MET A 96 1.636 -4.831 -11.809 1.00 0.00 H new ATOM 0 HG2 MET A 96 -0.877 -5.223 -11.555 1.00 0.00 H new ATOM 0 HG3 MET A 96 -0.882 -3.967 -10.333 1.00 0.00 H new ATOM 0 HE1 MET A 96 -2.697 -2.429 -13.339 1.00 0.00 H new ATOM 0 HE2 MET A 96 -2.612 -4.164 -12.954 1.00 0.00 H new ATOM 0 HE3 MET A 96 -2.757 -2.968 -11.644 1.00 0.00 H new ATOM 602 N GLU A 97 3.170 -6.826 -11.000 1.00 0.00 N ATOM 603 CA GLU A 97 4.562 -7.126 -11.150 1.00 0.00 C ATOM 604 C GLU A 97 5.261 -5.840 -11.444 1.00 0.00 C ATOM 605 O GLU A 97 4.738 -4.981 -12.152 1.00 0.00 O ATOM 606 CB GLU A 97 4.866 -8.165 -12.253 1.00 0.00 C ATOM 607 CG GLU A 97 4.453 -7.766 -13.677 1.00 0.00 C ATOM 608 CD GLU A 97 4.591 -8.997 -14.561 1.00 0.00 C ATOM 609 OE1 GLU A 97 5.733 -9.512 -14.690 1.00 0.00 O ATOM 610 OE2 GLU A 97 3.552 -9.439 -15.121 1.00 0.00 O ATOM 0 H GLU A 97 2.594 -7.121 -11.788 1.00 0.00 H new ATOM 0 HA GLU A 97 4.915 -7.583 -10.226 1.00 0.00 H new ATOM 0 HB2 GLU A 97 5.937 -8.369 -12.249 1.00 0.00 H new ATOM 0 HB3 GLU A 97 4.363 -9.097 -11.997 1.00 0.00 H new ATOM 0 HG2 GLU A 97 3.426 -7.400 -13.689 1.00 0.00 H new ATOM 0 HG3 GLU A 97 5.084 -6.958 -14.046 1.00 0.00 H new ATOM 617 N GLN A 98 6.473 -5.683 -10.877 1.00 0.00 N ATOM 618 CA GLN A 98 7.218 -4.467 -11.016 1.00 0.00 C ATOM 619 C GLN A 98 8.169 -4.650 -12.157 1.00 0.00 C ATOM 620 O GLN A 98 9.356 -4.908 -11.966 1.00 0.00 O ATOM 621 CB GLN A 98 7.969 -4.089 -9.727 1.00 0.00 C ATOM 622 CG GLN A 98 6.995 -3.833 -8.565 1.00 0.00 C ATOM 623 CD GLN A 98 7.789 -3.444 -7.321 1.00 0.00 C ATOM 624 OE1 GLN A 98 7.881 -4.218 -6.361 1.00 0.00 O ATOM 625 NE2 GLN A 98 8.360 -2.201 -7.350 1.00 0.00 N ATOM 0 H GLN A 98 6.938 -6.400 -10.321 1.00 0.00 H new ATOM 0 HA GLN A 98 6.532 -3.643 -11.212 1.00 0.00 H new ATOM 0 HB2 GLN A 98 8.657 -4.890 -9.457 1.00 0.00 H new ATOM 0 HB3 GLN A 98 8.571 -3.197 -9.903 1.00 0.00 H new ATOM 0 HG2 GLN A 98 6.297 -3.039 -8.828 1.00 0.00 H new ATOM 0 HG3 GLN A 98 6.402 -4.726 -8.368 1.00 0.00 H new ATOM 0 HE21 GLN A 98 8.249 -1.608 -8.172 1.00 0.00 H new ATOM 0 HE22 GLN A 98 8.897 -1.868 -6.550 1.00 0.00 H new ATOM 634 N THR A 99 7.622 -4.533 -13.386 1.00 0.00 N ATOM 635 CA THR A 99 8.304 -4.844 -14.606 1.00 0.00 C ATOM 636 C THR A 99 7.963 -3.717 -15.525 1.00 0.00 C ATOM 637 O THR A 99 8.700 -3.406 -16.459 1.00 0.00 O ATOM 638 CB THR A 99 7.800 -6.138 -15.216 1.00 0.00 C ATOM 639 OG1 THR A 99 7.865 -7.179 -14.253 1.00 0.00 O ATOM 640 CG2 THR A 99 8.630 -6.567 -16.437 1.00 0.00 C ATOM 0 H THR A 99 6.666 -4.209 -13.533 1.00 0.00 H new ATOM 0 HA THR A 99 9.374 -4.966 -14.435 1.00 0.00 H new ATOM 0 HB THR A 99 6.773 -5.960 -15.536 1.00 0.00 H new ATOM 0 HG1 THR A 99 7.203 -7.868 -14.471 1.00 0.00 H new ATOM 0 HG21 THR A 99 8.231 -7.498 -16.839 1.00 0.00 H new ATOM 0 HG22 THR A 99 8.581 -5.791 -17.201 1.00 0.00 H new ATOM 0 HG23 THR A 99 9.667 -6.716 -16.138 1.00 0.00 H new ATOM 648 N TRP A 100 6.796 -3.088 -15.272 1.00 0.00 N ATOM 649 CA TRP A 100 6.213 -2.159 -16.195 1.00 0.00 C ATOM 650 C TRP A 100 6.953 -0.822 -16.208 1.00 0.00 C ATOM 651 O TRP A 100 6.756 -0.061 -17.190 1.00 0.00 O ATOM 652 CB TRP A 100 4.735 -1.869 -15.877 1.00 0.00 C ATOM 653 CG TRP A 100 3.922 -3.108 -15.572 1.00 0.00 C ATOM 654 CD1 TRP A 100 3.265 -3.417 -14.417 1.00 0.00 C ATOM 655 CD2 TRP A 100 3.715 -4.220 -16.464 1.00 0.00 C ATOM 656 NE1 TRP A 100 2.675 -4.652 -14.525 1.00 0.00 N ATOM 657 CE2 TRP A 100 2.940 -5.156 -15.779 1.00 0.00 C ATOM 658 CE3 TRP A 100 4.133 -4.447 -17.746 1.00 0.00 C ATOM 659 CZ2 TRP A 100 2.576 -6.335 -16.362 1.00 0.00 C ATOM 660 CZ3 TRP A 100 3.776 -5.645 -18.330 1.00 0.00 C ATOM 661 CH2 TRP A 100 3.012 -6.574 -17.648 1.00 0.00 C ATOM 0 H TRP A 100 6.253 -3.226 -14.420 1.00 0.00 H new ATOM 0 HA TRP A 100 6.293 -2.640 -17.170 1.00 0.00 H new ATOM 0 HB2 TRP A 100 4.682 -1.192 -15.024 1.00 0.00 H new ATOM 0 HB3 TRP A 100 4.286 -1.350 -16.724 1.00 0.00 H new ATOM 0 HD1 TRP A 100 3.216 -2.782 -13.545 1.00 0.00 H new ATOM 0 HE1 TRP A 100 2.132 -5.118 -13.798 1.00 0.00 H new ATOM 0 HE3 TRP A 100 4.721 -3.716 -18.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 100 1.968 -7.055 -15.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 100 4.099 -5.861 -19.338 1.00 0.00 H new ATOM 0 HH2 TRP A 100 2.752 -7.504 -18.132 1.00 0.00 H new TER 672 TRP A 100 HETATM 673 ZN ZN A 127 -0.013 -1.127 -1.631 1.00 0.00 ZN HETATM 674 ZN ZN A 128 -3.047 -1.285 -2.741 1.00 0.00 ZN