USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 290 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 64 CYS SG : rot 180:sc= 0.773 USER MOD Set 1.2: A 67 CYS SG : rot 89:sc= 0.599 USER MOD Set 1.3: A 74 CYS SG : rot -106:sc= 0.352 USER MOD Set 1.4: A 81 CYS SG : rot 180:sc= 0.276 USER MOD Set 1.5: A 84 CYS SG : rot 90:sc= 0.286 USER MOD Set 1.6: A 93 CYS SG : rot 98:sc= 0.00158 USER MOD Set 1.7: A 95 TYR OH : rot 57:sc= 1.05 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 (180deg=-0.0836) USER MOD Single : A 71 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.155) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 HIS : no HD1:sc= -0.823 X(o=-0.82,f=-0.55) USER MOD Single : A 82 GLN :FLIP amide:sc= -0.147 F(o=-0.99,f=-0.15) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 THR OG1 : rot 71:sc= 0.63 USER MOD Single : A 86 LYS NZ :NH3+ -170:sc=-0.00462 (180deg=-0.104) USER MOD Single : A 87 THR OG1 : rot 72:sc= 0.527 USER MOD Single : A 91 HIS : no HD1:sc= -2.54! C(o=-2.5!,f=-4!) USER MOD Single : A 94 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 96 MET CE :methyl -165:sc= 0 (180deg=-0.0152) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 62 4.518 -7.902 -2.835 1.00 0.00 N ATOM 34 CA LEU A 62 4.208 -7.109 -3.988 1.00 0.00 C ATOM 35 C LEU A 62 3.804 -5.741 -3.558 1.00 0.00 C ATOM 36 O LEU A 62 3.297 -5.533 -2.456 1.00 0.00 O ATOM 37 CB LEU A 62 3.021 -7.601 -4.831 1.00 0.00 C ATOM 38 CG LEU A 62 3.143 -9.002 -5.459 1.00 0.00 C ATOM 39 CD1 LEU A 62 1.998 -9.177 -6.469 1.00 0.00 C ATOM 40 CD2 LEU A 62 4.498 -9.253 -6.140 1.00 0.00 C ATOM 0 HA LEU A 62 5.118 -7.158 -4.587 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.131 -7.588 -4.203 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.855 -6.883 -5.634 1.00 0.00 H new ATOM 0 HG LEU A 62 3.077 -9.736 -4.656 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.064 -10.164 -6.927 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.042 -9.079 -5.955 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.075 -8.412 -7.242 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.513 -10.259 -6.560 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.645 -8.524 -6.937 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.298 -9.154 -5.406 1.00 0.00 H new ATOM 52 N SER A 63 4.012 -4.783 -4.477 1.00 0.00 N ATOM 53 CA SER A 63 3.565 -3.438 -4.289 1.00 0.00 C ATOM 54 C SER A 63 2.506 -3.230 -5.301 1.00 0.00 C ATOM 55 O SER A 63 2.487 -3.909 -6.328 1.00 0.00 O ATOM 56 CB SER A 63 4.654 -2.376 -4.525 1.00 0.00 C ATOM 57 OG SER A 63 5.695 -2.526 -3.571 1.00 0.00 O ATOM 0 H SER A 63 4.496 -4.942 -5.361 1.00 0.00 H new ATOM 0 HA SER A 63 3.240 -3.320 -3.255 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.057 -2.474 -5.533 1.00 0.00 H new ATOM 0 HB3 SER A 63 4.222 -1.378 -4.450 1.00 0.00 H new ATOM 0 HG SER A 63 6.384 -1.848 -3.730 1.00 0.00 H new ATOM 63 N CYS A 64 1.601 -2.270 -5.013 1.00 0.00 N ATOM 64 CA CYS A 64 0.542 -1.973 -5.930 1.00 0.00 C ATOM 65 C CYS A 64 1.040 -0.913 -6.843 1.00 0.00 C ATOM 66 O CYS A 64 2.095 -0.327 -6.614 1.00 0.00 O ATOM 67 CB CYS A 64 -0.837 -1.627 -5.309 1.00 0.00 C ATOM 68 SG CYS A 64 -0.994 -0.009 -4.509 1.00 0.00 S ATOM 0 H CYS A 64 1.603 -1.710 -4.161 1.00 0.00 H new ATOM 0 HA CYS A 64 0.308 -2.892 -6.467 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.589 -1.691 -6.096 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.080 -2.394 -4.573 1.00 0.00 H new ATOM 0 HG CYS A 64 -2.200 0.130 -4.044 1.00 0.00 H new ATOM 73 N THR A 65 0.276 -0.683 -7.929 1.00 0.00 N ATOM 74 CA THR A 65 0.666 0.131 -9.047 1.00 0.00 C ATOM 75 C THR A 65 0.744 1.585 -8.680 1.00 0.00 C ATOM 76 O THR A 65 1.580 2.310 -9.219 1.00 0.00 O ATOM 77 CB THR A 65 -0.243 -0.058 -10.246 1.00 0.00 C ATOM 78 OG1 THR A 65 -0.489 1.177 -10.901 1.00 0.00 O ATOM 79 CG2 THR A 65 -1.581 -0.703 -9.824 1.00 0.00 C ATOM 0 H THR A 65 -0.657 -1.082 -8.034 1.00 0.00 H new ATOM 0 HA THR A 65 1.663 -0.206 -9.329 1.00 0.00 H new ATOM 0 HB THR A 65 0.266 -0.725 -10.942 1.00 0.00 H new ATOM 0 HG1 THR A 65 -1.076 1.027 -11.671 1.00 0.00 H new ATOM 0 HG21 THR A 65 -2.217 -0.829 -10.700 1.00 0.00 H new ATOM 0 HG22 THR A 65 -1.389 -1.676 -9.372 1.00 0.00 H new ATOM 0 HG23 THR A 65 -2.083 -0.060 -9.101 1.00 0.00 H new ATOM 87 N ILE A 66 -0.113 2.031 -7.736 1.00 0.00 N ATOM 88 CA ILE A 66 -0.127 3.395 -7.295 1.00 0.00 C ATOM 89 C ILE A 66 0.985 3.621 -6.324 1.00 0.00 C ATOM 90 O ILE A 66 1.611 4.674 -6.354 1.00 0.00 O ATOM 91 CB ILE A 66 -1.410 3.858 -6.675 1.00 0.00 C ATOM 92 CG1 ILE A 66 -2.625 3.202 -7.374 1.00 0.00 C ATOM 93 CG2 ILE A 66 -1.440 5.405 -6.722 1.00 0.00 C ATOM 94 CD1 ILE A 66 -3.955 3.559 -6.718 1.00 0.00 C ATOM 0 H ILE A 66 -0.803 1.438 -7.275 1.00 0.00 H new ATOM 0 HA ILE A 66 -0.005 3.985 -8.203 1.00 0.00 H new ATOM 0 HB ILE A 66 -1.470 3.548 -5.632 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -2.647 3.512 -8.419 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -2.501 2.119 -7.365 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.367 5.765 -6.275 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -0.591 5.802 -6.166 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -1.383 5.739 -7.758 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -4.768 3.069 -7.254 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -3.950 3.225 -5.681 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -4.098 4.639 -6.751 1.00 0.00 H new ATOM 106 N CYS A 67 1.273 2.638 -5.443 1.00 0.00 N ATOM 107 CA CYS A 67 2.298 2.783 -4.444 1.00 0.00 C ATOM 108 C CYS A 67 3.672 2.719 -5.037 1.00 0.00 C ATOM 109 O CYS A 67 4.615 3.236 -4.446 1.00 0.00 O ATOM 110 CB CYS A 67 2.226 1.705 -3.352 1.00 0.00 C ATOM 111 SG CYS A 67 0.781 1.964 -2.284 1.00 0.00 S ATOM 0 H CYS A 67 0.794 1.738 -5.422 1.00 0.00 H new ATOM 0 HA CYS A 67 2.115 3.763 -4.004 1.00 0.00 H new ATOM 0 HB2 CYS A 67 2.172 0.718 -3.812 1.00 0.00 H new ATOM 0 HB3 CYS A 67 3.136 1.727 -2.752 1.00 0.00 H new ATOM 0 HG CYS A 67 -0.244 1.338 -2.781 1.00 0.00 H new ATOM 116 N ARG A 68 3.816 2.103 -6.229 1.00 0.00 N ATOM 117 CA ARG A 68 5.070 2.036 -6.918 1.00 0.00 C ATOM 118 C ARG A 68 5.262 3.284 -7.738 1.00 0.00 C ATOM 119 O ARG A 68 6.383 3.587 -8.146 1.00 0.00 O ATOM 120 CB ARG A 68 5.139 0.801 -7.838 1.00 0.00 C ATOM 121 CG ARG A 68 6.565 0.323 -8.144 1.00 0.00 C ATOM 122 CD ARG A 68 6.581 -0.972 -8.958 1.00 0.00 C ATOM 123 NE ARG A 68 7.997 -1.428 -9.056 1.00 0.00 N ATOM 124 CZ ARG A 68 8.326 -2.522 -9.805 1.00 0.00 C ATOM 125 NH1 ARG A 68 7.369 -3.187 -10.513 1.00 0.00 N ATOM 126 NH2 ARG A 68 9.622 -2.951 -9.842 1.00 0.00 N ATOM 0 H ARG A 68 3.049 1.645 -6.721 1.00 0.00 H new ATOM 0 HA ARG A 68 5.862 1.952 -6.174 1.00 0.00 H new ATOM 0 HB2 ARG A 68 4.586 -0.015 -7.373 1.00 0.00 H new ATOM 0 HB3 ARG A 68 4.636 1.033 -8.777 1.00 0.00 H new ATOM 0 HG2 ARG A 68 7.097 1.101 -8.692 1.00 0.00 H new ATOM 0 HG3 ARG A 68 7.103 0.168 -7.208 1.00 0.00 H new ATOM 0 HD2 ARG A 68 5.966 -1.733 -8.478 1.00 0.00 H new ATOM 0 HD3 ARG A 68 6.163 -0.805 -9.951 1.00 0.00 H new ATOM 0 HE ARG A 68 8.727 -0.918 -8.559 1.00 0.00 H new ATOM 0 HH11 ARG A 68 6.400 -2.868 -10.485 1.00 0.00 H new ATOM 0 HH12 ARG A 68 7.622 -4.003 -11.070 1.00 0.00 H new ATOM 0 HH21 ARG A 68 10.339 -2.455 -9.312 1.00 0.00 H new ATOM 0 HH22 ARG A 68 9.873 -3.767 -10.400 1.00 0.00 H new ATOM 140 N LYS A 69 4.164 4.034 -8.001 1.00 0.00 N ATOM 141 CA LYS A 69 4.210 5.237 -8.784 1.00 0.00 C ATOM 142 C LYS A 69 4.721 6.359 -7.935 1.00 0.00 C ATOM 143 O LYS A 69 5.625 7.082 -8.355 1.00 0.00 O ATOM 144 CB LYS A 69 2.835 5.625 -9.366 1.00 0.00 C ATOM 145 CG LYS A 69 2.865 6.791 -10.364 1.00 0.00 C ATOM 146 CD LYS A 69 1.499 7.019 -11.024 1.00 0.00 C ATOM 147 CE LYS A 69 1.483 8.214 -11.983 1.00 0.00 C ATOM 148 NZ LYS A 69 2.392 7.971 -13.124 1.00 0.00 N ATOM 0 H LYS A 69 3.231 3.798 -7.663 1.00 0.00 H new ATOM 0 HA LYS A 69 4.877 5.050 -9.626 1.00 0.00 H new ATOM 0 HB2 LYS A 69 2.406 4.753 -9.860 1.00 0.00 H new ATOM 0 HB3 LYS A 69 2.168 5.886 -8.544 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.175 7.700 -9.849 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.610 6.590 -11.134 1.00 0.00 H new ATOM 0 HD2 LYS A 69 1.212 6.120 -11.569 1.00 0.00 H new ATOM 0 HD3 LYS A 69 0.749 7.174 -10.248 1.00 0.00 H new ATOM 0 HE2 LYS A 69 0.469 8.383 -12.347 1.00 0.00 H new ATOM 0 HE3 LYS A 69 1.787 9.117 -11.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 2.283 8.733 -13.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 3.375 7.950 -12.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.158 7.059 -13.566 1.00 0.00 H new ATOM 162 N ARG A 70 4.140 6.541 -6.724 1.00 0.00 N ATOM 163 CA ARG A 70 4.502 7.616 -5.854 1.00 0.00 C ATOM 164 C ARG A 70 5.750 7.262 -5.114 1.00 0.00 C ATOM 165 O ARG A 70 6.538 8.143 -4.771 1.00 0.00 O ATOM 166 CB ARG A 70 3.446 7.887 -4.769 1.00 0.00 C ATOM 167 CG ARG A 70 1.984 7.831 -5.241 1.00 0.00 C ATOM 168 CD ARG A 70 1.625 8.753 -6.408 1.00 0.00 C ATOM 169 NE ARG A 70 0.214 8.472 -6.792 1.00 0.00 N ATOM 170 CZ ARG A 70 -0.317 9.004 -7.931 1.00 0.00 C ATOM 171 NH1 ARG A 70 0.443 9.794 -8.743 1.00 0.00 N ATOM 172 NH2 ARG A 70 -1.615 8.739 -8.262 1.00 0.00 N ATOM 0 H ARG A 70 3.412 5.932 -6.351 1.00 0.00 H new ATOM 0 HA ARG A 70 4.614 8.492 -6.493 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.579 7.160 -3.967 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.634 8.872 -4.341 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.754 6.805 -5.529 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.340 8.077 -4.397 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.742 9.798 -6.119 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.293 8.579 -7.252 1.00 0.00 H new ATOM 0 HE ARG A 70 -0.362 7.876 -6.198 1.00 0.00 H new ATOM 0 HH11 ARG A 70 1.414 9.990 -8.500 1.00 0.00 H new ATOM 0 HH12 ARG A 70 0.040 10.189 -9.593 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -2.184 8.145 -7.659 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -2.015 9.135 -9.113 1.00 0.00 H new ATOM 186 N LYS A 71 5.916 5.947 -4.841 1.00 0.00 N ATOM 187 CA LYS A 71 6.952 5.381 -4.029 1.00 0.00 C ATOM 188 C LYS A 71 6.669 5.710 -2.605 1.00 0.00 C ATOM 189 O LYS A 71 7.326 6.527 -1.960 1.00 0.00 O ATOM 190 CB LYS A 71 8.406 5.673 -4.412 1.00 0.00 C ATOM 191 CG LYS A 71 9.342 4.616 -3.813 1.00 0.00 C ATOM 192 CD LYS A 71 10.442 5.221 -2.936 1.00 0.00 C ATOM 193 CE LYS A 71 11.409 4.180 -2.364 1.00 0.00 C ATOM 194 NZ LYS A 71 12.154 3.510 -3.452 1.00 0.00 N ATOM 0 H LYS A 71 5.284 5.238 -5.213 1.00 0.00 H new ATOM 0 HA LYS A 71 6.904 4.308 -4.215 1.00 0.00 H new ATOM 0 HB2 LYS A 71 8.507 5.684 -5.497 1.00 0.00 H new ATOM 0 HB3 LYS A 71 8.690 6.663 -4.055 1.00 0.00 H new ATOM 0 HG2 LYS A 71 8.756 3.914 -3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 71 9.801 4.045 -4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 71 11.006 5.946 -3.523 1.00 0.00 H new ATOM 0 HD3 LYS A 71 9.981 5.767 -2.113 1.00 0.00 H new ATOM 0 HE2 LYS A 71 12.108 4.662 -1.680 1.00 0.00 H new ATOM 0 HE3 LYS A 71 10.855 3.440 -1.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 12.930 2.948 -3.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 11.512 2.884 -3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 12.545 4.226 -4.097 1.00 0.00 H new ATOM 208 N VAL A 72 5.642 5.015 -2.104 1.00 0.00 N ATOM 209 CA VAL A 72 5.236 4.981 -0.750 1.00 0.00 C ATOM 210 C VAL A 72 5.312 3.526 -0.445 1.00 0.00 C ATOM 211 O VAL A 72 5.500 2.711 -1.348 1.00 0.00 O ATOM 212 CB VAL A 72 3.827 5.493 -0.550 1.00 0.00 C ATOM 213 CG1 VAL A 72 3.825 7.022 -0.693 1.00 0.00 C ATOM 214 CG2 VAL A 72 2.827 4.867 -1.537 1.00 0.00 C ATOM 0 H VAL A 72 5.052 4.432 -2.698 1.00 0.00 H new ATOM 0 HA VAL A 72 5.849 5.616 -0.110 1.00 0.00 H new ATOM 0 HB VAL A 72 3.504 5.204 0.450 1.00 0.00 H new ATOM 0 HG11 VAL A 72 2.812 7.399 -0.550 1.00 0.00 H new ATOM 0 HG12 VAL A 72 4.484 7.458 0.057 1.00 0.00 H new ATOM 0 HG13 VAL A 72 4.177 7.295 -1.688 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.831 5.269 -1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 72 3.128 5.103 -2.558 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.813 3.785 -1.403 1.00 0.00 H new ATOM 224 N LYS A 73 5.174 3.177 0.844 1.00 0.00 N ATOM 225 CA LYS A 73 5.256 1.811 1.267 1.00 0.00 C ATOM 226 C LYS A 73 3.915 1.164 1.080 1.00 0.00 C ATOM 227 O LYS A 73 2.940 1.529 1.737 1.00 0.00 O ATOM 228 CB LYS A 73 5.693 1.712 2.747 1.00 0.00 C ATOM 229 CG LYS A 73 5.932 0.291 3.294 1.00 0.00 C ATOM 230 CD LYS A 73 6.928 -0.576 2.502 1.00 0.00 C ATOM 231 CE LYS A 73 8.339 0.011 2.402 1.00 0.00 C ATOM 232 NZ LYS A 73 9.224 -0.927 1.678 1.00 0.00 N ATOM 0 H LYS A 73 5.005 3.842 1.599 1.00 0.00 H new ATOM 0 HA LYS A 73 6.005 1.297 0.665 1.00 0.00 H new ATOM 0 HB2 LYS A 73 6.611 2.286 2.872 1.00 0.00 H new ATOM 0 HB3 LYS A 73 4.931 2.192 3.362 1.00 0.00 H new ATOM 0 HG2 LYS A 73 6.288 0.373 4.321 1.00 0.00 H new ATOM 0 HG3 LYS A 73 4.975 -0.230 3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 73 6.989 -1.558 2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 73 6.539 -0.727 1.495 1.00 0.00 H new ATOM 0 HE2 LYS A 73 8.308 0.969 1.883 1.00 0.00 H new ATOM 0 HE3 LYS A 73 8.735 0.201 3.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 10.180 -0.523 1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 9.264 -1.831 2.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 8.851 -1.087 0.721 1.00 0.00 H new ATOM 246 N CYS A 74 3.864 0.154 0.177 1.00 0.00 N ATOM 247 CA CYS A 74 2.722 -0.699 0.023 1.00 0.00 C ATOM 248 C CYS A 74 2.745 -1.726 1.118 1.00 0.00 C ATOM 249 O CYS A 74 3.767 -1.932 1.770 1.00 0.00 O ATOM 250 CB CYS A 74 2.737 -1.428 -1.323 1.00 0.00 C ATOM 251 SG CYS A 74 1.095 -2.056 -1.754 1.00 0.00 S ATOM 0 H CYS A 74 4.632 -0.070 -0.455 1.00 0.00 H new ATOM 0 HA CYS A 74 1.825 -0.082 0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 74 3.084 -0.749 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 74 3.445 -2.256 -1.282 1.00 0.00 H new ATOM 0 HG CYS A 74 1.070 -3.347 -1.599 1.00 0.00 H new ATOM 256 N ASP A 75 1.593 -2.388 1.354 1.00 0.00 N ATOM 257 CA ASP A 75 1.375 -3.062 2.602 1.00 0.00 C ATOM 258 C ASP A 75 1.148 -4.496 2.311 1.00 0.00 C ATOM 259 O ASP A 75 1.653 -5.363 3.026 1.00 0.00 O ATOM 260 CB ASP A 75 0.149 -2.530 3.360 1.00 0.00 C ATOM 261 CG ASP A 75 0.393 -1.059 3.664 1.00 0.00 C ATOM 262 OD1 ASP A 75 1.275 -0.767 4.516 1.00 0.00 O ATOM 263 OD2 ASP A 75 -0.288 -0.204 3.038 1.00 0.00 O ATOM 0 H ASP A 75 0.822 -2.456 0.690 1.00 0.00 H new ATOM 0 HA ASP A 75 2.251 -2.895 3.229 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -0.753 -2.652 2.761 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -0.003 -3.091 4.282 1.00 0.00 H new ATOM 268 N LYS A 76 0.364 -4.751 1.240 1.00 0.00 N ATOM 269 CA LYS A 76 -0.021 -6.058 0.781 1.00 0.00 C ATOM 270 C LYS A 76 -0.990 -6.663 1.761 1.00 0.00 C ATOM 271 O LYS A 76 -0.905 -7.846 2.089 1.00 0.00 O ATOM 272 CB LYS A 76 1.164 -6.999 0.437 1.00 0.00 C ATOM 273 CG LYS A 76 1.095 -7.637 -0.963 1.00 0.00 C ATOM 274 CD LYS A 76 -0.094 -8.571 -1.221 1.00 0.00 C ATOM 275 CE LYS A 76 0.003 -9.246 -2.592 1.00 0.00 C ATOM 276 NZ LYS A 76 -1.227 -10.008 -2.882 1.00 0.00 N ATOM 0 H LYS A 76 -0.022 -4.004 0.663 1.00 0.00 H new ATOM 0 HA LYS A 76 -0.519 -5.930 -0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 76 2.093 -6.435 0.519 1.00 0.00 H new ATOM 0 HB3 LYS A 76 1.207 -7.794 1.182 1.00 0.00 H new ATOM 0 HG2 LYS A 76 1.070 -6.838 -1.704 1.00 0.00 H new ATOM 0 HG3 LYS A 76 2.015 -8.198 -1.130 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -0.134 -9.333 -0.442 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -1.023 -8.003 -1.160 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.162 -8.493 -3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 76 0.865 -9.913 -2.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -1.144 -10.459 -3.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -1.362 -10.739 -2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -2.043 -9.363 -2.880 1.00 0.00 H new ATOM 290 N LEU A 77 -1.963 -5.846 2.236 1.00 0.00 N ATOM 291 CA LEU A 77 -3.011 -6.348 3.084 1.00 0.00 C ATOM 292 C LEU A 77 -4.038 -6.956 2.191 1.00 0.00 C ATOM 293 O LEU A 77 -4.151 -6.584 1.027 1.00 0.00 O ATOM 294 CB LEU A 77 -3.811 -5.293 3.872 1.00 0.00 C ATOM 295 CG LEU A 77 -3.034 -4.302 4.758 1.00 0.00 C ATOM 296 CD1 LEU A 77 -4.029 -3.650 5.734 1.00 0.00 C ATOM 297 CD2 LEU A 77 -1.850 -4.917 5.519 1.00 0.00 C ATOM 0 H LEU A 77 -2.022 -4.848 2.034 1.00 0.00 H new ATOM 0 HA LEU A 77 -2.508 -7.004 3.794 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.393 -4.713 3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -4.522 -5.821 4.508 1.00 0.00 H new ATOM 0 HG LEU A 77 -2.581 -3.563 4.097 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -3.501 -2.943 6.373 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -4.800 -3.124 5.171 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -4.492 -4.421 6.350 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.362 -4.147 6.116 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.211 -5.710 6.174 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -1.136 -5.331 4.807 1.00 0.00 H new ATOM 309 N ARG A 78 -4.844 -7.890 2.727 1.00 0.00 N ATOM 310 CA ARG A 78 -5.976 -8.378 2.015 1.00 0.00 C ATOM 311 C ARG A 78 -7.143 -7.550 2.475 1.00 0.00 C ATOM 312 O ARG A 78 -7.213 -7.271 3.670 1.00 0.00 O ATOM 313 CB ARG A 78 -6.263 -9.845 2.355 1.00 0.00 C ATOM 314 CG ARG A 78 -5.196 -10.817 1.827 1.00 0.00 C ATOM 315 CD ARG A 78 -5.061 -10.813 0.300 1.00 0.00 C ATOM 316 NE ARG A 78 -4.048 -11.840 -0.070 1.00 0.00 N ATOM 317 CZ ARG A 78 -3.761 -12.091 -1.380 1.00 0.00 C ATOM 318 NH1 ARG A 78 -4.399 -11.401 -2.371 1.00 0.00 N ATOM 319 NH2 ARG A 78 -2.825 -13.031 -1.703 1.00 0.00 N ATOM 0 H ARG A 78 -4.710 -8.304 3.650 1.00 0.00 H new ATOM 0 HA ARG A 78 -5.800 -8.312 0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -6.336 -9.951 3.437 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -7.232 -10.123 1.941 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -4.233 -10.561 2.269 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -5.440 -11.826 2.159 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -6.020 -11.036 -0.169 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -4.754 -9.829 -0.054 1.00 0.00 H new ATOM 0 HE ARG A 78 -3.565 -12.360 0.662 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -5.094 -10.694 -2.134 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -4.180 -11.593 -3.349 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -2.342 -13.544 -0.966 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -2.609 -13.220 -2.682 1.00 0.00 H new ATOM 333 N PRO A 79 -8.099 -7.150 1.653 1.00 0.00 N ATOM 334 CA PRO A 79 -8.089 -7.214 0.217 1.00 0.00 C ATOM 335 C PRO A 79 -7.212 -6.099 -0.293 1.00 0.00 C ATOM 336 O PRO A 79 -6.401 -6.371 -1.176 1.00 0.00 O ATOM 337 CB PRO A 79 -9.552 -7.005 -0.189 1.00 0.00 C ATOM 338 CG PRO A 79 -10.206 -6.279 0.992 1.00 0.00 C ATOM 339 CD PRO A 79 -9.376 -6.732 2.194 1.00 0.00 C ATOM 0 HA PRO A 79 -7.703 -8.150 -0.186 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -9.625 -6.414 -1.102 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -10.044 -7.957 -0.385 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -10.172 -5.197 0.866 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -11.255 -6.555 1.102 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -9.251 -5.921 2.911 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -9.865 -7.551 2.721 1.00 0.00 H new ATOM 347 N HIS A 80 -7.379 -4.855 0.211 1.00 0.00 N ATOM 348 CA HIS A 80 -6.730 -3.699 -0.340 1.00 0.00 C ATOM 349 C HIS A 80 -5.892 -3.086 0.728 1.00 0.00 C ATOM 350 O HIS A 80 -6.126 -3.321 1.913 1.00 0.00 O ATOM 351 CB HIS A 80 -7.745 -2.668 -0.851 1.00 0.00 C ATOM 352 CG HIS A 80 -8.692 -3.311 -1.820 1.00 0.00 C ATOM 353 ND1 HIS A 80 -8.292 -3.941 -2.980 1.00 0.00 N ATOM 354 CD2 HIS A 80 -10.040 -3.484 -1.752 1.00 0.00 C ATOM 355 CE1 HIS A 80 -9.410 -4.450 -3.553 1.00 0.00 C ATOM 356 NE2 HIS A 80 -10.495 -4.198 -2.846 1.00 0.00 N ATOM 0 H HIS A 80 -7.974 -4.650 1.014 1.00 0.00 H new ATOM 0 HA HIS A 80 -6.120 -4.007 -1.190 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -8.301 -2.247 -0.013 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -7.223 -1.842 -1.334 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -10.668 -3.115 -0.954 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -9.412 -4.999 -4.483 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -11.455 -4.469 -3.059 1.00 0.00 H new ATOM 364 N CYS A 81 -4.873 -2.298 0.309 1.00 0.00 N ATOM 365 CA CYS A 81 -3.835 -1.847 1.192 1.00 0.00 C ATOM 366 C CYS A 81 -4.280 -0.603 1.884 1.00 0.00 C ATOM 367 O CYS A 81 -5.256 0.024 1.471 1.00 0.00 O ATOM 368 CB CYS A 81 -2.485 -1.584 0.478 1.00 0.00 C ATOM 369 SG CYS A 81 -2.368 -0.002 -0.407 1.00 0.00 S ATOM 0 H CYS A 81 -4.771 -1.972 -0.652 1.00 0.00 H new ATOM 0 HA CYS A 81 -3.660 -2.652 1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -1.687 -1.626 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -2.305 -2.392 -0.231 1.00 0.00 H new ATOM 0 HG CYS A 81 -1.195 0.101 -0.959 1.00 0.00 H new ATOM 374 N GLN A 82 -3.553 -0.230 2.963 1.00 0.00 N ATOM 375 CA GLN A 82 -3.857 0.868 3.844 1.00 0.00 C ATOM 376 C GLN A 82 -3.898 2.226 3.204 1.00 0.00 C ATOM 377 O GLN A 82 -4.605 3.105 3.695 1.00 0.00 O ATOM 378 CB GLN A 82 -2.872 0.947 5.001 1.00 0.00 C ATOM 379 CG GLN A 82 -2.851 -0.334 5.835 1.00 0.00 C ATOM 380 CD GLN A 82 -1.651 -0.324 6.777 1.00 0.00 C ATOM 381 OE1 GLN A 82 -1.091 -1.558 6.978 1.00 0.00 O flip ATOM 382 NE2 GLN A 82 -1.235 0.713 7.302 1.00 0.00 N flip ATOM 0 H GLN A 82 -2.703 -0.724 3.236 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.867 0.633 4.181 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -1.873 1.140 4.611 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -3.134 1.790 5.641 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -3.774 -0.419 6.409 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -2.802 -1.204 5.180 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -1.697 1.602 7.111 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -0.429 0.681 7.926 1.00 0.00 H new ATOM 391 N GLN A 83 -3.130 2.428 2.110 1.00 0.00 N ATOM 392 CA GLN A 83 -3.127 3.643 1.365 1.00 0.00 C ATOM 393 C GLN A 83 -4.434 3.838 0.654 1.00 0.00 C ATOM 394 O GLN A 83 -5.117 4.833 0.883 1.00 0.00 O ATOM 395 CB GLN A 83 -1.959 3.768 0.414 1.00 0.00 C ATOM 396 CG GLN A 83 -0.606 3.271 0.949 1.00 0.00 C ATOM 397 CD GLN A 83 -0.161 4.120 2.139 1.00 0.00 C ATOM 398 OE1 GLN A 83 -0.183 3.666 3.290 1.00 0.00 O ATOM 399 NE2 GLN A 83 0.264 5.383 1.831 1.00 0.00 N ATOM 0 H GLN A 83 -2.495 1.721 1.739 1.00 0.00 H new ATOM 0 HA GLN A 83 -3.001 4.445 2.092 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -2.194 3.215 -0.495 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -1.854 4.816 0.132 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.688 2.226 1.249 1.00 0.00 H new ATOM 0 HG3 GLN A 83 0.144 3.318 0.160 1.00 0.00 H new ATOM 0 HE21 GLN A 83 0.259 5.701 0.862 1.00 0.00 H new ATOM 0 HE22 GLN A 83 0.586 6.007 2.571 1.00 0.00 H new ATOM 408 N CYS A 84 -4.805 2.877 -0.222 1.00 0.00 N ATOM 409 CA CYS A 84 -5.956 2.858 -1.041 1.00 0.00 C ATOM 410 C CYS A 84 -7.276 2.685 -0.356 1.00 0.00 C ATOM 411 O CYS A 84 -8.301 3.005 -0.951 1.00 0.00 O ATOM 412 CB CYS A 84 -5.783 1.688 -2.008 1.00 0.00 C ATOM 413 SG CYS A 84 -4.260 1.881 -2.988 1.00 0.00 S ATOM 0 H CYS A 84 -4.234 2.042 -0.357 1.00 0.00 H new ATOM 0 HA CYS A 84 -6.009 3.845 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -5.746 0.752 -1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -6.644 1.629 -2.673 1.00 0.00 H new ATOM 0 HG CYS A 84 -3.271 1.308 -2.370 1.00 0.00 H new ATOM 418 N THR A 85 -7.302 2.181 0.895 1.00 0.00 N ATOM 419 CA THR A 85 -8.533 2.083 1.636 1.00 0.00 C ATOM 420 C THR A 85 -8.902 3.451 2.129 1.00 0.00 C ATOM 421 O THR A 85 -10.081 3.803 2.171 1.00 0.00 O ATOM 422 CB THR A 85 -8.447 1.110 2.790 1.00 0.00 C ATOM 423 OG1 THR A 85 -8.080 -0.164 2.284 1.00 0.00 O ATOM 424 CG2 THR A 85 -9.804 0.974 3.507 1.00 0.00 C ATOM 0 H THR A 85 -6.479 1.843 1.393 1.00 0.00 H new ATOM 0 HA THR A 85 -9.302 1.694 0.969 1.00 0.00 H new ATOM 0 HB THR A 85 -7.709 1.482 3.501 1.00 0.00 H new ATOM 0 HG1 THR A 85 -7.143 -0.145 1.999 1.00 0.00 H new ATOM 0 HG21 THR A 85 -9.710 0.268 4.332 1.00 0.00 H new ATOM 0 HG22 THR A 85 -10.110 1.946 3.894 1.00 0.00 H new ATOM 0 HG23 THR A 85 -10.553 0.612 2.803 1.00 0.00 H new ATOM 432 N LYS A 86 -7.886 4.257 2.510 1.00 0.00 N ATOM 433 CA LYS A 86 -8.102 5.579 3.021 1.00 0.00 C ATOM 434 C LYS A 86 -8.376 6.554 1.907 1.00 0.00 C ATOM 435 O LYS A 86 -9.094 7.532 2.108 1.00 0.00 O ATOM 436 CB LYS A 86 -6.934 6.075 3.878 1.00 0.00 C ATOM 437 CG LYS A 86 -7.242 7.251 4.822 1.00 0.00 C ATOM 438 CD LYS A 86 -8.212 6.895 5.961 1.00 0.00 C ATOM 439 CE LYS A 86 -8.513 8.072 6.896 1.00 0.00 C ATOM 440 NZ LYS A 86 -7.286 8.504 7.602 1.00 0.00 N ATOM 0 H LYS A 86 -6.904 3.986 2.462 1.00 0.00 H new ATOM 0 HA LYS A 86 -8.980 5.520 3.665 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -6.568 5.241 4.476 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -6.122 6.371 3.214 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -6.308 7.613 5.252 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -7.664 8.071 4.241 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -9.147 6.533 5.532 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -7.791 6.076 6.544 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -8.921 8.904 6.322 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -9.273 7.782 7.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -7.536 9.182 8.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -6.820 7.677 8.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -6.638 8.957 6.926 1.00 0.00 H new ATOM 454 N THR A 87 -7.797 6.299 0.710 1.00 0.00 N ATOM 455 CA THR A 87 -7.979 7.128 -0.452 1.00 0.00 C ATOM 456 C THR A 87 -9.368 6.946 -0.990 1.00 0.00 C ATOM 457 O THR A 87 -10.098 7.920 -1.166 1.00 0.00 O ATOM 458 CB THR A 87 -6.981 6.797 -1.540 1.00 0.00 C ATOM 459 OG1 THR A 87 -5.667 7.026 -1.055 1.00 0.00 O ATOM 460 CG2 THR A 87 -7.198 7.652 -2.803 1.00 0.00 C ATOM 0 H THR A 87 -7.188 5.497 0.547 1.00 0.00 H new ATOM 0 HA THR A 87 -7.821 8.163 -0.147 1.00 0.00 H new ATOM 0 HB THR A 87 -7.121 5.750 -1.810 1.00 0.00 H new ATOM 0 HG1 THR A 87 -5.432 6.330 -0.407 1.00 0.00 H new ATOM 0 HG21 THR A 87 -6.460 7.381 -3.557 1.00 0.00 H new ATOM 0 HG22 THR A 87 -8.199 7.474 -3.195 1.00 0.00 H new ATOM 0 HG23 THR A 87 -7.089 8.707 -2.551 1.00 0.00 H new ATOM 468 N GLY A 88 -9.742 5.685 -1.284 1.00 0.00 N ATOM 469 CA GLY A 88 -10.982 5.383 -1.942 1.00 0.00 C ATOM 470 C GLY A 88 -10.649 5.045 -3.358 1.00 0.00 C ATOM 471 O GLY A 88 -11.449 5.268 -4.262 1.00 0.00 O ATOM 0 H GLY A 88 -9.178 4.864 -1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -11.485 4.549 -1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -11.661 6.235 -1.897 1.00 0.00 H new ATOM 475 N VAL A 89 -9.437 4.479 -3.552 1.00 0.00 N ATOM 476 CA VAL A 89 -8.935 3.963 -4.798 1.00 0.00 C ATOM 477 C VAL A 89 -8.714 2.514 -4.429 1.00 0.00 C ATOM 478 O VAL A 89 -7.769 1.856 -4.842 1.00 0.00 O ATOM 479 CB VAL A 89 -7.673 4.784 -5.138 1.00 0.00 C ATOM 480 CG1 VAL A 89 -6.429 4.231 -4.458 1.00 0.00 C ATOM 481 CG2 VAL A 89 -7.289 5.425 -6.482 1.00 0.00 C ATOM 0 H VAL A 89 -8.766 4.375 -2.791 1.00 0.00 H new ATOM 0 HA VAL A 89 -9.554 4.032 -5.693 1.00 0.00 H new ATOM 0 HB VAL A 89 -8.144 5.686 -4.748 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -5.566 4.841 -4.726 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -6.566 4.252 -3.377 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -6.263 3.204 -4.783 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -6.331 5.935 -6.381 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -7.209 4.651 -7.245 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -8.054 6.144 -6.774 1.00 0.00 H new ATOM 491 N ALA A 90 -9.610 1.929 -3.617 1.00 0.00 N ATOM 492 CA ALA A 90 -9.406 0.569 -3.178 1.00 0.00 C ATOM 493 C ALA A 90 -9.726 -0.353 -4.301 1.00 0.00 C ATOM 494 O ALA A 90 -9.136 -1.418 -4.451 1.00 0.00 O ATOM 495 CB ALA A 90 -10.323 0.130 -2.049 1.00 0.00 C ATOM 0 H ALA A 90 -10.457 2.376 -3.267 1.00 0.00 H new ATOM 0 HA ALA A 90 -8.371 0.533 -2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -10.102 -0.903 -1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -10.165 0.771 -1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -11.361 0.207 -2.373 1.00 0.00 H new ATOM 501 N HIS A 91 -10.643 0.111 -5.162 1.00 0.00 N ATOM 502 CA HIS A 91 -10.905 -0.474 -6.430 1.00 0.00 C ATOM 503 C HIS A 91 -9.745 -0.397 -7.351 1.00 0.00 C ATOM 504 O HIS A 91 -9.567 -1.261 -8.209 1.00 0.00 O ATOM 505 CB HIS A 91 -12.049 0.214 -7.179 1.00 0.00 C ATOM 506 CG HIS A 91 -12.187 1.711 -7.272 1.00 0.00 C ATOM 507 ND1 HIS A 91 -11.787 2.664 -6.360 1.00 0.00 N ATOM 508 CD2 HIS A 91 -12.795 2.404 -8.277 1.00 0.00 C ATOM 509 CE1 HIS A 91 -12.142 3.870 -6.872 1.00 0.00 C ATOM 510 NE2 HIS A 91 -12.763 3.762 -8.029 1.00 0.00 N ATOM 0 H HIS A 91 -11.224 0.926 -4.965 1.00 0.00 H new ATOM 0 HA HIS A 91 -11.153 -1.506 -6.184 1.00 0.00 H new ATOM 0 HB2 HIS A 91 -12.015 -0.158 -8.203 1.00 0.00 H new ATOM 0 HB3 HIS A 91 -12.974 -0.155 -6.736 1.00 0.00 H new ATOM 0 HD2 HIS A 91 -13.242 1.951 -9.150 1.00 0.00 H new ATOM 0 HE1 HIS A 91 -11.938 4.812 -6.385 1.00 0.00 H new ATOM 0 HE2 HIS A 91 -13.136 4.512 -8.610 1.00 0.00 H new ATOM 518 N LEU A 92 -8.932 0.665 -7.185 1.00 0.00 N ATOM 519 CA LEU A 92 -7.813 0.939 -8.021 1.00 0.00 C ATOM 520 C LEU A 92 -6.601 0.256 -7.476 1.00 0.00 C ATOM 521 O LEU A 92 -5.510 0.362 -8.036 1.00 0.00 O ATOM 522 CB LEU A 92 -7.504 2.450 -8.061 1.00 0.00 C ATOM 523 CG LEU A 92 -8.609 3.448 -8.511 1.00 0.00 C ATOM 524 CD1 LEU A 92 -8.047 4.508 -9.480 1.00 0.00 C ATOM 525 CD2 LEU A 92 -9.764 2.811 -9.286 1.00 0.00 C ATOM 0 H LEU A 92 -9.062 1.352 -6.443 1.00 0.00 H new ATOM 0 HA LEU A 92 -8.057 0.583 -9.022 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -7.186 2.745 -7.061 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -6.649 2.591 -8.722 1.00 0.00 H new ATOM 0 HG LEU A 92 -8.966 3.861 -7.568 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -8.844 5.190 -9.776 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -7.254 5.069 -8.985 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -7.645 4.015 -10.365 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -10.487 3.580 -9.559 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -9.379 2.338 -10.189 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -10.251 2.061 -8.663 1.00 0.00 H new ATOM 537 N CYS A 93 -6.792 -0.458 -6.354 1.00 0.00 N ATOM 538 CA CYS A 93 -5.721 -1.164 -5.706 1.00 0.00 C ATOM 539 C CYS A 93 -5.642 -2.534 -6.279 1.00 0.00 C ATOM 540 O CYS A 93 -6.535 -3.356 -6.079 1.00 0.00 O ATOM 541 CB CYS A 93 -5.893 -1.323 -4.188 1.00 0.00 C ATOM 542 SG CYS A 93 -4.423 -2.050 -3.409 1.00 0.00 S ATOM 0 H CYS A 93 -7.695 -0.550 -5.888 1.00 0.00 H new ATOM 0 HA CYS A 93 -4.824 -0.569 -5.876 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -6.095 -0.349 -3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -6.759 -1.953 -3.985 1.00 0.00 H new ATOM 0 HG CYS A 93 -3.684 -1.104 -2.910 1.00 0.00 H new ATOM 547 N HIS A 94 -4.543 -2.804 -7.007 1.00 0.00 N ATOM 548 CA HIS A 94 -4.264 -4.127 -7.473 1.00 0.00 C ATOM 549 C HIS A 94 -2.799 -4.278 -7.370 1.00 0.00 C ATOM 550 O HIS A 94 -2.060 -3.414 -7.832 1.00 0.00 O ATOM 551 CB HIS A 94 -4.574 -4.381 -8.952 1.00 0.00 C ATOM 552 CG HIS A 94 -6.036 -4.314 -9.275 1.00 0.00 C ATOM 553 ND1 HIS A 94 -6.692 -3.159 -9.641 1.00 0.00 N ATOM 554 CD2 HIS A 94 -6.987 -5.285 -9.236 1.00 0.00 C ATOM 555 CE1 HIS A 94 -7.998 -3.488 -9.806 1.00 0.00 C ATOM 556 NE2 HIS A 94 -8.225 -4.766 -9.571 1.00 0.00 N ATOM 0 H HIS A 94 -3.848 -2.106 -7.273 1.00 0.00 H new ATOM 0 HA HIS A 94 -4.879 -4.807 -6.884 1.00 0.00 H new ATOM 0 HB2 HIS A 94 -4.042 -3.648 -9.558 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -4.193 -5.363 -9.232 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -6.802 -6.318 -8.979 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -8.764 -2.784 -10.096 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -9.115 -5.261 -9.624 1.00 0.00 H new ATOM 564 N TYR A 95 -2.350 -5.397 -6.776 1.00 0.00 N ATOM 565 CA TYR A 95 -0.938 -5.619 -6.649 1.00 0.00 C ATOM 566 C TYR A 95 -0.536 -6.479 -7.777 1.00 0.00 C ATOM 567 O TYR A 95 -1.132 -7.523 -8.035 1.00 0.00 O ATOM 568 CB TYR A 95 -0.408 -6.320 -5.395 1.00 0.00 C ATOM 569 CG TYR A 95 -1.129 -5.874 -4.169 1.00 0.00 C ATOM 570 CD1 TYR A 95 -2.330 -6.498 -3.876 1.00 0.00 C ATOM 571 CD2 TYR A 95 -0.635 -4.916 -3.294 1.00 0.00 C ATOM 572 CE1 TYR A 95 -3.073 -6.126 -2.779 1.00 0.00 C ATOM 573 CE2 TYR A 95 -1.393 -4.531 -2.213 1.00 0.00 C ATOM 574 CZ TYR A 95 -2.608 -5.120 -1.967 1.00 0.00 C ATOM 575 OH TYR A 95 -3.358 -4.702 -0.865 1.00 0.00 O ATOM 0 H TYR A 95 -2.943 -6.132 -6.392 1.00 0.00 H new ATOM 0 HA TYR A 95 -0.523 -4.612 -6.610 1.00 0.00 H new ATOM 0 HB2 TYR A 95 -0.515 -7.399 -5.508 1.00 0.00 H new ATOM 0 HB3 TYR A 95 0.657 -6.115 -5.286 1.00 0.00 H new ATOM 0 HD1 TYR A 95 -2.689 -7.289 -4.518 1.00 0.00 H new ATOM 0 HD2 TYR A 95 0.337 -4.476 -3.461 1.00 0.00 H new ATOM 0 HE1 TYR A 95 -4.009 -6.618 -2.559 1.00 0.00 H new ATOM 0 HE2 TYR A 95 -1.029 -3.758 -1.552 1.00 0.00 H new ATOM 0 HH TYR A 95 -3.532 -5.468 -0.278 1.00 0.00 H new ATOM 585 N MET A 96 0.510 -6.031 -8.481 1.00 0.00 N ATOM 586 CA MET A 96 1.002 -6.733 -9.607 1.00 0.00 C ATOM 587 C MET A 96 2.419 -6.332 -9.799 1.00 0.00 C ATOM 588 O MET A 96 2.725 -5.167 -10.055 1.00 0.00 O ATOM 589 CB MET A 96 0.292 -6.403 -10.930 1.00 0.00 C ATOM 590 CG MET A 96 -0.480 -5.075 -11.009 1.00 0.00 C ATOM 591 SD MET A 96 -1.225 -4.837 -12.650 1.00 0.00 S ATOM 592 CE MET A 96 -2.038 -3.261 -12.273 1.00 0.00 C ATOM 0 H MET A 96 1.017 -5.173 -8.264 1.00 0.00 H new ATOM 0 HA MET A 96 0.846 -7.791 -9.397 1.00 0.00 H new ATOM 0 HB2 MET A 96 1.040 -6.405 -11.723 1.00 0.00 H new ATOM 0 HB3 MET A 96 -0.406 -7.211 -11.148 1.00 0.00 H new ATOM 0 HG2 MET A 96 -1.260 -5.060 -10.248 1.00 0.00 H new ATOM 0 HG3 MET A 96 0.194 -4.247 -10.790 1.00 0.00 H new ATOM 0 HE1 MET A 96 -2.778 -3.041 -13.042 1.00 0.00 H new ATOM 0 HE2 MET A 96 -2.531 -3.329 -11.303 1.00 0.00 H new ATOM 0 HE3 MET A 96 -1.294 -2.465 -12.247 1.00 0.00 H new