USER MOD reduce.3.24.130724 H: found=0, std=0, add=430, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 422 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 96 CYS SG : rot 115:sc= 0.454 USER MOD Set 1.2: A 105 CYS SG : rot 148:sc= 0.716 USER MOD Set 1.3: A 107 ASN : amide:sc=0.000467 K(o=-4.2,f=-6.4) USER MOD Set 1.4: A 110 CYS SG : rot 149:sc= 0.145 USER MOD Set 1.5: A 114 HIS : no HD1:sc= -5.56! C(o=-4.2!,f=-5.2!) USER MOD Set 2.1: A 97 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 101 LYS NZ :NH3+ 159:sc= 0.343 (180deg=0.18) USER MOD Set 3.1: A 88 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 93 MET CE :methyl 150:sc= -0.507 (180deg=-1.93!) USER MOD Set 4.1: A 68 CYS SG : rot 127:sc= 0.627 USER MOD Set 4.2: A 70 HIS : no HD1:sc= 0.0237 K(o=1.8,f=-3!) USER MOD Set 4.3: A 76 CYS SG : rot 144:sc= 0 USER MOD Set 4.4: A 82 CYS SG : rot -130:sc= 1.03 USER MOD Set 4.5: A 86 HIS : no HD1:sc= 0.12 K(o=1.8,f=-3.9!) USER MOD Set 5.1: A 65 THR OG1 : rot 180:sc=-0.00367 USER MOD Set 5.2: A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 LYS NZ :NH3+ -126:sc= -0.39 (180deg=-1.62!) USER MOD Single : A 81 GLN : amide:sc= -1.25 K(o=-1.2,f=-2.4!) USER MOD Single : A 90 MET CE :methyl 174:sc= -2.42 (180deg=-2.59!) USER MOD Single : A 91 THR OG1 : rot 180:sc= -0.644 USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 SER OG : rot 180:sc= 0 USER MOD Single : A 106 SER OG : rot 180:sc= 0 USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 63 -9.174 2.060 4.110 1.00 0.00 N ATOM 67 CA GLU A 63 -10.081 1.364 3.204 1.00 0.00 C ATOM 68 C GLU A 63 -9.922 -0.148 3.331 1.00 0.00 C ATOM 69 O GLU A 63 -9.081 -0.635 4.086 1.00 0.00 O ATOM 70 CB GLU A 63 -9.825 1.796 1.759 1.00 0.00 C ATOM 71 CG GLU A 63 -8.381 1.618 1.318 1.00 0.00 C ATOM 72 CD GLU A 63 -7.544 2.862 1.547 1.00 0.00 C ATOM 73 OE1 GLU A 63 -8.133 3.954 1.688 1.00 0.00 O ATOM 74 OE2 GLU A 63 -6.302 2.743 1.584 1.00 0.00 O ATOM 0 HA GLU A 63 -11.102 1.629 3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -10.472 1.221 1.097 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -10.104 2.844 1.647 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -7.939 0.782 1.861 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.357 1.358 0.260 1.00 0.00 H new ATOM 81 N LYS A 64 -10.738 -0.887 2.586 1.00 0.00 N ATOM 82 CA LYS A 64 -10.689 -2.344 2.613 1.00 0.00 C ATOM 83 C LYS A 64 -9.433 -2.860 1.918 1.00 0.00 C ATOM 84 O LYS A 64 -9.217 -4.068 1.817 1.00 0.00 O ATOM 85 CB LYS A 64 -11.933 -2.929 1.940 1.00 0.00 C ATOM 86 CG LYS A 64 -13.230 -2.280 2.391 1.00 0.00 C ATOM 87 CD LYS A 64 -14.438 -2.939 1.744 1.00 0.00 C ATOM 88 CE LYS A 64 -14.668 -4.339 2.291 1.00 0.00 C ATOM 89 NZ LYS A 64 -15.820 -5.011 1.629 1.00 0.00 N ATOM 0 H LYS A 64 -11.441 -0.500 1.956 1.00 0.00 H new ATOM 0 HA LYS A 64 -10.663 -2.662 3.655 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.837 -2.818 0.860 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -11.980 -3.998 2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.314 -2.349 3.476 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.214 -1.220 2.139 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -15.324 -2.329 1.919 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -14.293 -2.988 0.665 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.768 -4.937 2.148 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -14.848 -4.284 3.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.944 -5.963 2.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -16.684 -4.454 1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.638 -5.086 0.608 1.00 0.00 H new ATOM 103 N THR A 65 -8.605 -1.936 1.441 1.00 0.00 N ATOM 104 CA THR A 65 -7.370 -2.297 0.756 1.00 0.00 C ATOM 105 C THR A 65 -6.786 -3.587 1.320 1.00 0.00 C ATOM 106 O THR A 65 -6.311 -4.443 0.573 1.00 0.00 O ATOM 107 CB THR A 65 -6.317 -1.178 0.869 1.00 0.00 C ATOM 108 OG1 THR A 65 -5.152 -1.523 0.112 1.00 0.00 O ATOM 109 CG2 THR A 65 -5.933 -0.940 2.321 1.00 0.00 C ATOM 0 H THR A 65 -8.767 -0.932 1.516 1.00 0.00 H new ATOM 0 HA THR A 65 -7.622 -2.444 -0.294 1.00 0.00 H new ATOM 0 HB THR A 65 -6.750 -0.261 0.470 1.00 0.00 H new ATOM 0 HG1 THR A 65 -4.488 -0.806 0.188 1.00 0.00 H new ATOM 0 HG21 THR A 65 -5.188 -0.146 2.375 1.00 0.00 H new ATOM 0 HG22 THR A 65 -6.817 -0.648 2.888 1.00 0.00 H new ATOM 0 HG23 THR A 65 -5.518 -1.856 2.742 1.00 0.00 H new ATOM 117 N VAL A 66 -6.824 -3.721 2.642 1.00 0.00 N ATOM 118 CA VAL A 66 -6.300 -4.908 3.305 1.00 0.00 C ATOM 119 C VAL A 66 -7.341 -6.021 3.343 1.00 0.00 C ATOM 120 O VAL A 66 -8.504 -5.787 3.670 1.00 0.00 O ATOM 121 CB VAL A 66 -5.848 -4.594 4.744 1.00 0.00 C ATOM 122 CG1 VAL A 66 -5.647 -5.878 5.533 1.00 0.00 C ATOM 123 CG2 VAL A 66 -4.576 -3.760 4.732 1.00 0.00 C ATOM 0 H VAL A 66 -7.212 -3.022 3.275 1.00 0.00 H new ATOM 0 HA VAL A 66 -5.438 -5.240 2.725 1.00 0.00 H new ATOM 0 HB VAL A 66 -6.630 -4.015 5.234 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -5.328 -5.636 6.547 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -6.585 -6.433 5.570 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -4.884 -6.487 5.048 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -4.271 -3.547 5.757 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -3.784 -4.311 4.224 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -4.760 -2.823 4.206 1.00 0.00 H new ATOM 133 N VAL A 67 -6.914 -7.235 3.007 1.00 0.00 N ATOM 134 CA VAL A 67 -7.809 -8.386 3.003 1.00 0.00 C ATOM 135 C VAL A 67 -7.999 -8.938 4.412 1.00 0.00 C ATOM 136 O VAL A 67 -7.031 -9.275 5.094 1.00 0.00 O ATOM 137 CB VAL A 67 -7.277 -9.507 2.091 1.00 0.00 C ATOM 138 CG1 VAL A 67 -7.955 -10.829 2.420 1.00 0.00 C ATOM 139 CG2 VAL A 67 -7.479 -9.144 0.628 1.00 0.00 C ATOM 0 H VAL A 67 -5.954 -7.446 2.734 1.00 0.00 H new ATOM 0 HA VAL A 67 -8.769 -8.041 2.619 1.00 0.00 H new ATOM 0 HB VAL A 67 -6.208 -9.620 2.269 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -7.567 -11.610 1.766 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -7.754 -11.093 3.458 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -9.031 -10.733 2.272 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -7.097 -9.947 -0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -8.542 -9.002 0.432 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -6.943 -8.222 0.405 1.00 0.00 H new ATOM 149 N CYS A 68 -9.253 -9.029 4.841 1.00 0.00 N ATOM 150 CA CYS A 68 -9.572 -9.541 6.169 1.00 0.00 C ATOM 151 C CYS A 68 -8.704 -10.748 6.509 1.00 0.00 C ATOM 152 O CYS A 68 -8.387 -11.564 5.643 1.00 0.00 O ATOM 153 CB CYS A 68 -11.051 -9.924 6.249 1.00 0.00 C ATOM 154 SG CYS A 68 -11.645 -10.248 7.940 1.00 0.00 S ATOM 0 H CYS A 68 -10.065 -8.755 4.288 1.00 0.00 H new ATOM 0 HA CYS A 68 -9.368 -8.753 6.894 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -11.647 -9.122 5.814 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -11.219 -10.812 5.640 1.00 0.00 H new ATOM 0 HG CYS A 68 -12.693 -9.517 8.179 1.00 0.00 H new ATOM 159 N LYS A 69 -8.321 -10.856 7.777 1.00 0.00 N ATOM 160 CA LYS A 69 -7.490 -11.963 8.235 1.00 0.00 C ATOM 161 C LYS A 69 -8.351 -13.146 8.668 1.00 0.00 C ATOM 162 O LYS A 69 -7.949 -14.302 8.533 1.00 0.00 O ATOM 163 CB LYS A 69 -6.600 -11.515 9.396 1.00 0.00 C ATOM 164 CG LYS A 69 -7.377 -11.111 10.637 1.00 0.00 C ATOM 165 CD LYS A 69 -6.470 -10.484 11.683 1.00 0.00 C ATOM 166 CE LYS A 69 -6.128 -9.044 11.332 1.00 0.00 C ATOM 167 NZ LYS A 69 -5.870 -8.223 12.548 1.00 0.00 N ATOM 0 H LYS A 69 -8.573 -10.189 8.506 1.00 0.00 H new ATOM 0 HA LYS A 69 -6.860 -12.279 7.404 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -5.917 -12.325 9.653 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -5.989 -10.673 9.070 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -8.161 -10.405 10.363 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -7.870 -11.986 11.059 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -6.959 -10.516 12.657 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.553 -11.067 11.768 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -5.248 -9.026 10.688 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -6.948 -8.604 10.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -5.640 -7.248 12.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -6.718 -8.219 13.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -5.071 -8.628 13.077 1.00 0.00 H new ATOM 181 N HIS A 70 -9.538 -12.849 9.189 1.00 0.00 N ATOM 182 CA HIS A 70 -10.456 -13.889 9.640 1.00 0.00 C ATOM 183 C HIS A 70 -11.021 -14.667 8.455 1.00 0.00 C ATOM 184 O HIS A 70 -10.836 -15.879 8.351 1.00 0.00 O ATOM 185 CB HIS A 70 -11.597 -13.274 10.451 1.00 0.00 C ATOM 186 CG HIS A 70 -11.136 -12.289 11.481 1.00 0.00 C ATOM 187 ND1 HIS A 70 -10.555 -11.080 11.159 1.00 0.00 N ATOM 188 CD2 HIS A 70 -11.175 -12.337 12.833 1.00 0.00 C ATOM 189 CE1 HIS A 70 -10.255 -10.429 12.269 1.00 0.00 C ATOM 190 NE2 HIS A 70 -10.621 -11.170 13.299 1.00 0.00 N ATOM 0 H HIS A 70 -9.886 -11.898 9.309 1.00 0.00 H new ATOM 0 HA HIS A 70 -9.900 -14.580 10.274 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -12.290 -12.779 9.771 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -12.152 -14.072 10.945 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -11.569 -13.143 13.434 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -9.789 -9.456 12.324 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -10.510 -10.917 14.281 1.00 0.00 H new ATOM 198 N TRP A 71 -11.709 -13.961 7.565 1.00 0.00 N ATOM 199 CA TRP A 71 -12.302 -14.587 6.388 1.00 0.00 C ATOM 200 C TRP A 71 -11.328 -15.567 5.744 1.00 0.00 C ATOM 201 O TRP A 71 -11.727 -16.631 5.267 1.00 0.00 O ATOM 202 CB TRP A 71 -12.716 -13.520 5.372 1.00 0.00 C ATOM 203 CG TRP A 71 -12.725 -14.017 3.959 1.00 0.00 C ATOM 204 CD1 TRP A 71 -13.772 -14.599 3.301 1.00 0.00 C ATOM 205 CD2 TRP A 71 -11.637 -13.978 3.029 1.00 0.00 C ATOM 206 NE1 TRP A 71 -13.399 -14.924 2.019 1.00 0.00 N ATOM 207 CE2 TRP A 71 -12.095 -14.553 1.827 1.00 0.00 C ATOM 208 CE3 TRP A 71 -10.321 -13.512 3.094 1.00 0.00 C ATOM 209 CZ2 TRP A 71 -11.282 -14.673 0.703 1.00 0.00 C ATOM 210 CZ3 TRP A 71 -9.516 -13.633 1.978 1.00 0.00 C ATOM 211 CH2 TRP A 71 -9.998 -14.208 0.795 1.00 0.00 C ATOM 0 H TRP A 71 -11.870 -12.956 7.635 1.00 0.00 H new ATOM 0 HA TRP A 71 -13.186 -15.139 6.707 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -13.710 -13.153 5.627 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -12.034 -12.673 5.447 1.00 0.00 H new ATOM 0 HD1 TRP A 71 -14.749 -14.777 3.726 1.00 0.00 H new ATOM 0 HE1 TRP A 71 -13.997 -15.370 1.323 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -9.940 -13.065 4.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -11.652 -15.117 -0.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -8.497 -13.278 2.018 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -9.344 -14.286 -0.061 1.00 0.00 H new ATOM 222 N LEU A 72 -10.050 -15.205 5.734 1.00 0.00 N ATOM 223 CA LEU A 72 -9.018 -16.054 5.149 1.00 0.00 C ATOM 224 C LEU A 72 -9.172 -17.498 5.616 1.00 0.00 C ATOM 225 O LEU A 72 -9.139 -18.428 4.810 1.00 0.00 O ATOM 226 CB LEU A 72 -7.629 -15.532 5.519 1.00 0.00 C ATOM 227 CG LEU A 72 -7.123 -14.338 4.709 1.00 0.00 C ATOM 228 CD1 LEU A 72 -5.854 -13.773 5.327 1.00 0.00 C ATOM 229 CD2 LEU A 72 -6.880 -14.740 3.262 1.00 0.00 C ATOM 0 H LEU A 72 -9.703 -14.329 6.125 1.00 0.00 H new ATOM 0 HA LEU A 72 -9.132 -16.027 4.065 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -7.636 -15.254 6.573 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -6.915 -16.348 5.410 1.00 0.00 H new ATOM 0 HG LEU A 72 -7.888 -13.562 4.726 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -5.509 -12.924 4.737 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -6.060 -13.447 6.346 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -5.082 -14.543 5.341 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -6.520 -13.878 2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -6.134 -15.534 3.225 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -7.811 -15.097 2.822 1.00 0.00 H new ATOM 241 N ARG A 73 -9.343 -17.678 6.922 1.00 0.00 N ATOM 242 CA ARG A 73 -9.503 -19.008 7.496 1.00 0.00 C ATOM 243 C ARG A 73 -10.972 -19.301 7.787 1.00 0.00 C ATOM 244 O ARG A 73 -11.296 -20.246 8.505 1.00 0.00 O ATOM 245 CB ARG A 73 -8.682 -19.135 8.780 1.00 0.00 C ATOM 246 CG ARG A 73 -7.180 -19.110 8.549 1.00 0.00 C ATOM 247 CD ARG A 73 -6.662 -20.469 8.108 1.00 0.00 C ATOM 248 NE ARG A 73 -5.237 -20.629 8.387 1.00 0.00 N ATOM 249 CZ ARG A 73 -4.625 -21.807 8.435 1.00 0.00 C ATOM 250 NH1 ARG A 73 -5.309 -22.922 8.222 1.00 0.00 N ATOM 251 NH2 ARG A 73 -3.325 -21.870 8.695 1.00 0.00 N ATOM 0 H ARG A 73 -9.374 -16.919 7.602 1.00 0.00 H new ATOM 0 HA ARG A 73 -9.142 -19.736 6.769 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -8.951 -18.322 9.455 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -8.948 -20.066 9.281 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -6.940 -18.364 7.791 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -6.675 -18.807 9.466 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -7.221 -21.253 8.618 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -6.839 -20.595 7.040 1.00 0.00 H new ATOM 0 HE ARG A 73 -4.681 -19.790 8.554 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -6.308 -22.877 8.021 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -4.837 -23.825 8.259 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -2.795 -21.014 8.858 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -2.856 -22.775 8.732 1.00 0.00 H new ATOM 265 N GLY A 74 -11.856 -18.483 7.223 1.00 0.00 N ATOM 266 CA GLY A 74 -13.280 -18.671 7.435 1.00 0.00 C ATOM 267 C GLY A 74 -13.690 -18.421 8.872 1.00 0.00 C ATOM 268 O GLY A 74 -14.420 -19.217 9.465 1.00 0.00 O ATOM 0 H GLY A 74 -11.612 -17.694 6.624 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -13.834 -17.998 6.780 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -13.555 -19.687 7.154 1.00 0.00 H new ATOM 272 N LEU A 75 -13.220 -17.314 9.436 1.00 0.00 N ATOM 273 CA LEU A 75 -13.542 -16.962 10.815 1.00 0.00 C ATOM 274 C LEU A 75 -14.285 -15.631 10.877 1.00 0.00 C ATOM 275 O LEU A 75 -14.241 -14.930 11.889 1.00 0.00 O ATOM 276 CB LEU A 75 -12.265 -16.885 11.653 1.00 0.00 C ATOM 277 CG LEU A 75 -11.699 -18.221 12.138 1.00 0.00 C ATOM 278 CD1 LEU A 75 -11.127 -19.013 10.972 1.00 0.00 C ATOM 279 CD2 LEU A 75 -10.637 -17.995 13.204 1.00 0.00 C ATOM 0 H LEU A 75 -12.615 -16.645 8.960 1.00 0.00 H new ATOM 0 HA LEU A 75 -14.190 -17.739 11.221 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.498 -16.380 11.065 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -12.463 -16.259 12.523 1.00 0.00 H new ATOM 0 HG LEU A 75 -12.511 -18.799 12.580 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -10.729 -19.960 11.336 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -11.914 -19.206 10.243 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -10.328 -18.441 10.501 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -10.246 -18.956 13.537 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -9.826 -17.397 12.788 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -11.078 -17.469 14.051 1.00 0.00 H new ATOM 291 N CYS A 76 -14.969 -15.290 9.791 1.00 0.00 N ATOM 292 CA CYS A 76 -15.724 -14.045 9.722 1.00 0.00 C ATOM 293 C CYS A 76 -17.151 -14.299 9.243 1.00 0.00 C ATOM 294 O CYS A 76 -17.386 -15.144 8.379 1.00 0.00 O ATOM 295 CB CYS A 76 -15.030 -13.054 8.786 1.00 0.00 C ATOM 296 SG CYS A 76 -15.276 -11.306 9.237 1.00 0.00 S ATOM 0 H CYS A 76 -15.016 -15.859 8.946 1.00 0.00 H new ATOM 0 HA CYS A 76 -15.766 -13.620 10.725 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -13.961 -13.268 8.776 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -15.397 -13.211 7.772 1.00 0.00 H new ATOM 0 HG CYS A 76 -14.188 -10.637 8.992 1.00 0.00 H new ATOM 301 N LYS A 77 -18.100 -13.562 9.810 1.00 0.00 N ATOM 302 CA LYS A 77 -19.503 -13.705 9.442 1.00 0.00 C ATOM 303 C LYS A 77 -20.097 -12.362 9.030 1.00 0.00 C ATOM 304 O LYS A 77 -21.293 -12.122 9.201 1.00 0.00 O ATOM 305 CB LYS A 77 -20.301 -14.292 10.608 1.00 0.00 C ATOM 306 CG LYS A 77 -20.304 -15.810 10.641 1.00 0.00 C ATOM 307 CD LYS A 77 -19.090 -16.355 11.375 1.00 0.00 C ATOM 308 CE LYS A 77 -18.791 -17.790 10.969 1.00 0.00 C ATOM 309 NZ LYS A 77 -18.074 -18.532 12.043 1.00 0.00 N ATOM 0 H LYS A 77 -17.922 -12.859 10.527 1.00 0.00 H new ATOM 0 HA LYS A 77 -19.562 -14.385 8.592 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -19.888 -13.918 11.545 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -21.330 -13.936 10.549 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -21.213 -16.162 11.128 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -20.318 -16.197 9.622 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -18.224 -15.728 11.164 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -19.262 -16.308 12.450 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -19.724 -18.303 10.734 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -18.188 -17.792 10.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -17.888 -19.506 11.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -17.172 -18.057 12.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -18.660 -18.552 12.902 1.00 0.00 H new ATOM 323 N LYS A 78 -19.256 -11.490 8.485 1.00 0.00 N ATOM 324 CA LYS A 78 -19.697 -10.172 8.046 1.00 0.00 C ATOM 325 C LYS A 78 -19.910 -10.144 6.536 1.00 0.00 C ATOM 326 O LYS A 78 -20.892 -9.587 6.048 1.00 0.00 O ATOM 327 CB LYS A 78 -18.672 -9.108 8.447 1.00 0.00 C ATOM 328 CG LYS A 78 -18.398 -9.060 9.940 1.00 0.00 C ATOM 329 CD LYS A 78 -17.521 -7.875 10.307 1.00 0.00 C ATOM 330 CE LYS A 78 -18.297 -6.568 10.251 1.00 0.00 C ATOM 331 NZ LYS A 78 -17.393 -5.385 10.248 1.00 0.00 N ATOM 0 H LYS A 78 -18.264 -11.673 8.337 1.00 0.00 H new ATOM 0 HA LYS A 78 -20.647 -9.954 8.533 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -17.737 -9.299 7.920 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -19.028 -8.131 8.120 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -19.341 -8.998 10.482 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -17.912 -9.984 10.252 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -17.117 -8.017 11.309 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -16.672 -7.825 9.625 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -18.918 -6.553 9.355 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -18.970 -6.508 11.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -17.663 -4.740 11.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -16.411 -5.698 10.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -17.472 -4.890 9.337 1.00 0.00 H new ATOM 345 N GLY A 79 -18.983 -10.752 5.801 1.00 0.00 N ATOM 346 CA GLY A 79 -19.089 -10.787 4.354 1.00 0.00 C ATOM 347 C GLY A 79 -18.915 -9.418 3.727 1.00 0.00 C ATOM 348 O GLY A 79 -17.812 -8.873 3.708 1.00 0.00 O ATOM 0 H GLY A 79 -18.161 -11.221 6.182 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -18.335 -11.465 3.954 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -20.062 -11.191 4.074 1.00 0.00 H new ATOM 352 N ASP A 80 -20.006 -8.862 3.211 1.00 0.00 N ATOM 353 CA ASP A 80 -19.968 -7.548 2.580 1.00 0.00 C ATOM 354 C ASP A 80 -20.074 -6.440 3.623 1.00 0.00 C ATOM 355 O ASP A 80 -20.062 -5.256 3.287 1.00 0.00 O ATOM 356 CB ASP A 80 -21.102 -7.416 1.561 1.00 0.00 C ATOM 357 CG ASP A 80 -20.840 -8.210 0.297 1.00 0.00 C ATOM 358 OD1 ASP A 80 -19.737 -8.071 -0.274 1.00 0.00 O ATOM 359 OD2 ASP A 80 -21.736 -8.972 -0.122 1.00 0.00 O ATOM 0 H ASP A 80 -20.927 -9.301 3.217 1.00 0.00 H new ATOM 0 HA ASP A 80 -19.012 -7.447 2.065 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -22.034 -7.755 2.013 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -21.236 -6.365 1.305 1.00 0.00 H new ATOM 364 N GLN A 81 -20.178 -6.834 4.888 1.00 0.00 N ATOM 365 CA GLN A 81 -20.288 -5.874 5.980 1.00 0.00 C ATOM 366 C GLN A 81 -18.929 -5.630 6.629 1.00 0.00 C ATOM 367 O GLN A 81 -18.723 -4.620 7.302 1.00 0.00 O ATOM 368 CB GLN A 81 -21.285 -6.372 7.027 1.00 0.00 C ATOM 369 CG GLN A 81 -22.728 -6.356 6.550 1.00 0.00 C ATOM 370 CD GLN A 81 -23.122 -7.636 5.840 1.00 0.00 C ATOM 371 OE1 GLN A 81 -23.155 -8.709 6.443 1.00 0.00 O ATOM 372 NE2 GLN A 81 -23.424 -7.530 4.551 1.00 0.00 N ATOM 0 H GLN A 81 -20.188 -7.811 5.182 1.00 0.00 H new ATOM 0 HA GLN A 81 -20.647 -4.931 5.567 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -21.018 -7.389 7.316 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -21.200 -5.754 7.921 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -23.387 -6.201 7.404 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -22.875 -5.512 5.877 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -23.383 -6.621 4.091 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -23.697 -8.358 4.021 1.00 0.00 H new ATOM 381 N CYS A 82 -18.005 -6.562 6.422 1.00 0.00 N ATOM 382 CA CYS A 82 -16.666 -6.450 6.987 1.00 0.00 C ATOM 383 C CYS A 82 -16.011 -5.133 6.578 1.00 0.00 C ATOM 384 O CYS A 82 -16.463 -4.468 5.648 1.00 0.00 O ATOM 385 CB CYS A 82 -15.798 -7.626 6.535 1.00 0.00 C ATOM 386 SG CYS A 82 -14.275 -7.845 7.509 1.00 0.00 S ATOM 0 H CYS A 82 -18.159 -7.404 5.867 1.00 0.00 H new ATOM 0 HA CYS A 82 -16.755 -6.470 8.073 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -16.387 -8.541 6.592 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -15.530 -7.484 5.488 1.00 0.00 H new ATOM 0 HG CYS A 82 -13.258 -7.954 6.706 1.00 0.00 H new ATOM 391 N GLU A 83 -14.944 -4.766 7.281 1.00 0.00 N ATOM 392 CA GLU A 83 -14.228 -3.530 6.990 1.00 0.00 C ATOM 393 C GLU A 83 -13.017 -3.798 6.100 1.00 0.00 C ATOM 394 O GLU A 83 -12.368 -2.869 5.619 1.00 0.00 O ATOM 395 CB GLU A 83 -13.780 -2.856 8.289 1.00 0.00 C ATOM 396 CG GLU A 83 -13.314 -3.836 9.353 1.00 0.00 C ATOM 397 CD GLU A 83 -12.275 -3.238 10.282 1.00 0.00 C ATOM 398 OE1 GLU A 83 -11.445 -2.436 9.804 1.00 0.00 O ATOM 399 OE2 GLU A 83 -12.292 -3.571 11.485 1.00 0.00 O ATOM 0 H GLU A 83 -14.557 -5.306 8.055 1.00 0.00 H new ATOM 0 HA GLU A 83 -14.908 -2.864 6.458 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -12.970 -2.161 8.067 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -14.606 -2.267 8.687 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -14.172 -4.166 9.938 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -12.898 -4.720 8.870 1.00 0.00 H new ATOM 406 N PHE A 84 -12.719 -5.075 5.886 1.00 0.00 N ATOM 407 CA PHE A 84 -11.586 -5.467 5.056 1.00 0.00 C ATOM 408 C PHE A 84 -12.056 -6.230 3.821 1.00 0.00 C ATOM 409 O PHE A 84 -13.207 -6.660 3.743 1.00 0.00 O ATOM 410 CB PHE A 84 -10.610 -6.327 5.861 1.00 0.00 C ATOM 411 CG PHE A 84 -9.999 -5.607 7.029 1.00 0.00 C ATOM 412 CD1 PHE A 84 -10.620 -5.615 8.267 1.00 0.00 C ATOM 413 CD2 PHE A 84 -8.803 -4.922 6.888 1.00 0.00 C ATOM 414 CE1 PHE A 84 -10.060 -4.953 9.344 1.00 0.00 C ATOM 415 CE2 PHE A 84 -8.238 -4.259 7.961 1.00 0.00 C ATOM 416 CZ PHE A 84 -8.868 -4.274 9.190 1.00 0.00 C ATOM 0 H PHE A 84 -13.246 -5.856 6.276 1.00 0.00 H new ATOM 0 HA PHE A 84 -11.076 -4.561 4.729 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -11.132 -7.213 6.223 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -9.814 -6.673 5.201 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -11.553 -6.145 8.393 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -8.307 -4.906 5.929 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -10.554 -4.967 10.304 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -7.305 -3.730 7.839 1.00 0.00 H new ATOM 0 HZ PHE A 84 -8.429 -3.755 10.029 1.00 0.00 H new ATOM 426 N LEU A 85 -11.156 -6.395 2.858 1.00 0.00 N ATOM 427 CA LEU A 85 -11.476 -7.106 1.625 1.00 0.00 C ATOM 428 C LEU A 85 -11.598 -8.605 1.877 1.00 0.00 C ATOM 429 O LEU A 85 -10.760 -9.202 2.554 1.00 0.00 O ATOM 430 CB LEU A 85 -10.404 -6.840 0.566 1.00 0.00 C ATOM 431 CG LEU A 85 -10.508 -5.506 -0.174 1.00 0.00 C ATOM 432 CD1 LEU A 85 -9.139 -5.061 -0.665 1.00 0.00 C ATOM 433 CD2 LEU A 85 -11.484 -5.616 -1.336 1.00 0.00 C ATOM 0 H LEU A 85 -10.199 -6.046 2.907 1.00 0.00 H new ATOM 0 HA LEU A 85 -12.436 -6.738 1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -9.427 -6.891 1.046 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -10.440 -7.644 -0.169 1.00 0.00 H new ATOM 0 HG LEU A 85 -10.884 -4.755 0.520 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -9.232 -4.110 -1.189 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -8.468 -4.942 0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -8.734 -5.812 -1.344 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -11.546 -4.658 -1.851 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -11.137 -6.380 -2.031 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -12.470 -5.889 -0.959 1.00 0.00 H new ATOM 445 N HIS A 86 -12.645 -9.210 1.326 1.00 0.00 N ATOM 446 CA HIS A 86 -12.875 -10.641 1.488 1.00 0.00 C ATOM 447 C HIS A 86 -12.508 -11.399 0.216 1.00 0.00 C ATOM 448 O HIS A 86 -13.089 -12.440 -0.087 1.00 0.00 O ATOM 449 CB HIS A 86 -14.337 -10.907 1.850 1.00 0.00 C ATOM 450 CG HIS A 86 -14.621 -10.796 3.316 1.00 0.00 C ATOM 451 ND1 HIS A 86 -15.674 -11.440 3.930 1.00 0.00 N ATOM 452 CD2 HIS A 86 -13.981 -10.111 4.293 1.00 0.00 C ATOM 453 CE1 HIS A 86 -15.671 -11.155 5.220 1.00 0.00 C ATOM 454 NE2 HIS A 86 -14.653 -10.350 5.466 1.00 0.00 N ATOM 0 H HIS A 86 -13.348 -8.731 0.763 1.00 0.00 H new ATOM 0 HA HIS A 86 -12.237 -10.996 2.298 1.00 0.00 H new ATOM 0 HB2 HIS A 86 -14.970 -10.202 1.311 1.00 0.00 H new ATOM 0 HB3 HIS A 86 -14.611 -11.906 1.510 1.00 0.00 H new ATOM 0 HD2 HIS A 86 -13.105 -9.492 4.172 1.00 0.00 H new ATOM 0 HE1 HIS A 86 -16.380 -11.518 5.949 1.00 0.00 H new ATOM 0 HE2 HIS A 86 -14.406 -9.968 6.379 1.00 0.00 H new ATOM 462 N GLU A 87 -11.539 -10.868 -0.524 1.00 0.00 N ATOM 463 CA GLU A 87 -11.096 -11.494 -1.765 1.00 0.00 C ATOM 464 C GLU A 87 -9.574 -11.471 -1.872 1.00 0.00 C ATOM 465 O GLU A 87 -8.949 -10.417 -1.760 1.00 0.00 O ATOM 466 CB GLU A 87 -11.714 -10.782 -2.970 1.00 0.00 C ATOM 467 CG GLU A 87 -11.690 -9.267 -2.860 1.00 0.00 C ATOM 468 CD GLU A 87 -12.951 -8.708 -2.229 1.00 0.00 C ATOM 469 OE1 GLU A 87 -13.926 -8.462 -2.970 1.00 0.00 O ATOM 470 OE2 GLU A 87 -12.962 -8.515 -0.996 1.00 0.00 O ATOM 0 H GLU A 87 -11.046 -10.007 -0.286 1.00 0.00 H new ATOM 0 HA GLU A 87 -11.427 -12.533 -1.757 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -11.179 -11.081 -3.872 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -12.746 -11.113 -3.087 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -10.827 -8.963 -2.268 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -11.563 -8.836 -3.853 1.00 0.00 H new ATOM 477 N TYR A 88 -8.986 -12.642 -2.090 1.00 0.00 N ATOM 478 CA TYR A 88 -7.537 -12.758 -2.210 1.00 0.00 C ATOM 479 C TYR A 88 -7.023 -11.960 -3.404 1.00 0.00 C ATOM 480 O TYR A 88 -7.165 -12.380 -4.553 1.00 0.00 O ATOM 481 CB TYR A 88 -7.132 -14.227 -2.351 1.00 0.00 C ATOM 482 CG TYR A 88 -5.811 -14.557 -1.694 1.00 0.00 C ATOM 483 CD1 TYR A 88 -5.741 -14.845 -0.336 1.00 0.00 C ATOM 484 CD2 TYR A 88 -4.633 -14.580 -2.430 1.00 0.00 C ATOM 485 CE1 TYR A 88 -4.537 -15.147 0.268 1.00 0.00 C ATOM 486 CE2 TYR A 88 -3.424 -14.882 -1.834 1.00 0.00 C ATOM 487 CZ TYR A 88 -3.381 -15.164 -0.484 1.00 0.00 C ATOM 488 OH TYR A 88 -2.179 -15.465 0.114 1.00 0.00 O ATOM 0 H TYR A 88 -9.490 -13.524 -2.187 1.00 0.00 H new ATOM 0 HA TYR A 88 -7.089 -12.350 -1.304 1.00 0.00 H new ATOM 0 HB2 TYR A 88 -7.911 -14.853 -1.916 1.00 0.00 H new ATOM 0 HB3 TYR A 88 -7.075 -14.479 -3.410 1.00 0.00 H new ATOM 0 HD1 TYR A 88 -6.644 -14.832 0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 88 -4.663 -14.358 -3.486 1.00 0.00 H new ATOM 0 HE1 TYR A 88 -4.500 -15.369 1.324 1.00 0.00 H new ATOM 0 HE2 TYR A 88 -2.518 -14.897 -2.421 1.00 0.00 H new ATOM 0 HH TYR A 88 -1.464 -15.435 -0.555 1.00 0.00 H new ATOM 498 N ASP A 89 -6.426 -10.807 -3.124 1.00 0.00 N ATOM 499 CA ASP A 89 -5.889 -9.949 -4.174 1.00 0.00 C ATOM 500 C ASP A 89 -4.417 -9.641 -3.923 1.00 0.00 C ATOM 501 O ASP A 89 -4.082 -8.797 -3.092 1.00 0.00 O ATOM 502 CB ASP A 89 -6.689 -8.648 -4.258 1.00 0.00 C ATOM 503 CG ASP A 89 -7.887 -8.763 -5.179 1.00 0.00 C ATOM 504 OD1 ASP A 89 -7.843 -9.596 -6.109 1.00 0.00 O ATOM 505 OD2 ASP A 89 -8.869 -8.021 -4.970 1.00 0.00 O ATOM 0 H ASP A 89 -6.302 -10.445 -2.179 1.00 0.00 H new ATOM 0 HA ASP A 89 -5.974 -10.480 -5.122 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -7.027 -8.368 -3.260 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -6.039 -7.847 -4.611 1.00 0.00 H new ATOM 510 N MET A 90 -3.541 -10.331 -4.647 1.00 0.00 N ATOM 511 CA MET A 90 -2.104 -10.130 -4.503 1.00 0.00 C ATOM 512 C MET A 90 -1.772 -8.647 -4.374 1.00 0.00 C ATOM 513 O MET A 90 -0.753 -8.276 -3.790 1.00 0.00 O ATOM 514 CB MET A 90 -1.361 -10.729 -5.699 1.00 0.00 C ATOM 515 CG MET A 90 -0.982 -12.189 -5.510 1.00 0.00 C ATOM 516 SD MET A 90 0.667 -12.394 -4.810 1.00 0.00 S ATOM 517 CE MET A 90 0.405 -11.789 -3.145 1.00 0.00 C ATOM 0 H MET A 90 -3.801 -11.034 -5.339 1.00 0.00 H new ATOM 0 HA MET A 90 -1.781 -10.636 -3.593 1.00 0.00 H new ATOM 0 HB2 MET A 90 -1.985 -10.636 -6.588 1.00 0.00 H new ATOM 0 HB3 MET A 90 -0.457 -10.148 -5.883 1.00 0.00 H new ATOM 0 HG2 MET A 90 -1.712 -12.668 -4.857 1.00 0.00 H new ATOM 0 HG3 MET A 90 -1.030 -12.700 -6.471 1.00 0.00 H new ATOM 0 HE1 MET A 90 1.306 -11.950 -2.553 1.00 0.00 H new ATOM 0 HE2 MET A 90 0.177 -10.724 -3.177 1.00 0.00 H new ATOM 0 HE3 MET A 90 -0.428 -12.325 -2.690 1.00 0.00 H new ATOM 527 N THR A 91 -2.639 -7.802 -4.922 1.00 0.00 N ATOM 528 CA THR A 91 -2.437 -6.359 -4.870 1.00 0.00 C ATOM 529 C THR A 91 -3.033 -5.767 -3.598 1.00 0.00 C ATOM 530 O THR A 91 -2.398 -4.959 -2.920 1.00 0.00 O ATOM 531 CB THR A 91 -3.064 -5.659 -6.091 1.00 0.00 C ATOM 532 OG1 THR A 91 -4.492 -5.745 -6.025 1.00 0.00 O ATOM 533 CG2 THR A 91 -2.572 -6.288 -7.386 1.00 0.00 C ATOM 0 H THR A 91 -3.488 -8.092 -5.407 1.00 0.00 H new ATOM 0 HA THR A 91 -1.360 -6.190 -4.877 1.00 0.00 H new ATOM 0 HB THR A 91 -2.763 -4.612 -6.077 1.00 0.00 H new ATOM 0 HG1 THR A 91 -4.883 -5.296 -6.804 1.00 0.00 H new ATOM 0 HG21 THR A 91 -3.028 -5.778 -8.234 1.00 0.00 H new ATOM 0 HG22 THR A 91 -1.488 -6.195 -7.447 1.00 0.00 H new ATOM 0 HG23 THR A 91 -2.848 -7.342 -7.406 1.00 0.00 H new ATOM 541 N LYS A 92 -4.257 -6.174 -3.278 1.00 0.00 N ATOM 542 CA LYS A 92 -4.939 -5.685 -2.085 1.00 0.00 C ATOM 543 C LYS A 92 -4.631 -6.570 -0.881 1.00 0.00 C ATOM 544 O LYS A 92 -5.463 -6.732 0.010 1.00 0.00 O ATOM 545 CB LYS A 92 -6.450 -5.635 -2.321 1.00 0.00 C ATOM 546 CG LYS A 92 -6.839 -4.985 -3.638 1.00 0.00 C ATOM 547 CD LYS A 92 -7.101 -3.497 -3.469 1.00 0.00 C ATOM 548 CE LYS A 92 -5.848 -2.757 -3.029 1.00 0.00 C ATOM 549 NZ LYS A 92 -5.933 -1.299 -3.321 1.00 0.00 N ATOM 0 H LYS A 92 -4.797 -6.842 -3.828 1.00 0.00 H new ATOM 0 HA LYS A 92 -4.576 -4.679 -1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -6.847 -6.650 -2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -6.919 -5.088 -1.503 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -6.043 -5.135 -4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -7.731 -5.470 -4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -7.459 -3.080 -4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -7.891 -3.347 -2.733 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -5.696 -2.905 -1.960 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -4.980 -3.179 -3.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.060 -0.830 -3.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -6.053 -1.156 -4.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -6.746 -0.891 -2.817 1.00 0.00 H new ATOM 563 N MET A 93 -3.430 -7.138 -0.862 1.00 0.00 N ATOM 564 CA MET A 93 -3.012 -8.004 0.234 1.00 0.00 C ATOM 565 C MET A 93 -1.770 -7.447 0.924 1.00 0.00 C ATOM 566 O MET A 93 -0.985 -6.705 0.335 1.00 0.00 O ATOM 567 CB MET A 93 -2.733 -9.417 -0.281 1.00 0.00 C ATOM 568 CG MET A 93 -1.270 -9.667 -0.609 1.00 0.00 C ATOM 569 SD MET A 93 -0.404 -10.545 0.707 1.00 0.00 S ATOM 570 CE MET A 93 -1.438 -11.998 0.881 1.00 0.00 C ATOM 0 H MET A 93 -2.729 -7.014 -1.593 1.00 0.00 H new ATOM 0 HA MET A 93 -3.823 -8.044 0.961 1.00 0.00 H new ATOM 0 HB2 MET A 93 -3.057 -10.139 0.469 1.00 0.00 H new ATOM 0 HB3 MET A 93 -3.332 -9.594 -1.174 1.00 0.00 H new ATOM 0 HG2 MET A 93 -1.202 -10.244 -1.531 1.00 0.00 H new ATOM 0 HG3 MET A 93 -0.774 -8.714 -0.792 1.00 0.00 H new ATOM 0 HE1 MET A 93 -0.830 -12.840 1.210 1.00 0.00 H new ATOM 0 HE2 MET A 93 -2.218 -11.804 1.618 1.00 0.00 H new ATOM 0 HE3 MET A 93 -1.897 -12.235 -0.079 1.00 0.00 H new ATOM 580 N PRO A 94 -1.588 -7.813 2.201 1.00 0.00 N ATOM 581 CA PRO A 94 -0.443 -7.362 2.998 1.00 0.00 C ATOM 582 C PRO A 94 0.870 -7.982 2.530 1.00 0.00 C ATOM 583 O PRO A 94 1.071 -9.190 2.646 1.00 0.00 O ATOM 584 CB PRO A 94 -0.785 -7.837 4.412 1.00 0.00 C ATOM 585 CG PRO A 94 -1.696 -8.999 4.211 1.00 0.00 C ATOM 586 CD PRO A 94 -2.484 -8.696 2.966 1.00 0.00 C ATOM 0 HA PRO A 94 -0.292 -6.285 2.921 1.00 0.00 H new ATOM 0 HB2 PRO A 94 0.112 -8.127 4.960 1.00 0.00 H new ATOM 0 HB3 PRO A 94 -1.270 -7.049 4.988 1.00 0.00 H new ATOM 0 HG2 PRO A 94 -1.130 -9.924 4.099 1.00 0.00 H new ATOM 0 HG3 PRO A 94 -2.356 -9.131 5.068 1.00 0.00 H new ATOM 0 HD2 PRO A 94 -2.724 -9.603 2.411 1.00 0.00 H new ATOM 0 HD3 PRO A 94 -3.429 -8.205 3.198 1.00 0.00 H new ATOM 594 N GLU A 95 1.758 -7.146 2.002 1.00 0.00 N ATOM 595 CA GLU A 95 3.051 -7.614 1.516 1.00 0.00 C ATOM 596 C GLU A 95 3.752 -8.466 2.570 1.00 0.00 C ATOM 597 O GLU A 95 3.267 -8.608 3.693 1.00 0.00 O ATOM 598 CB GLU A 95 3.938 -6.427 1.133 1.00 0.00 C ATOM 599 CG GLU A 95 3.299 -5.493 0.119 1.00 0.00 C ATOM 600 CD GLU A 95 2.388 -4.467 0.763 1.00 0.00 C ATOM 601 OE1 GLU A 95 2.599 -4.148 1.951 1.00 0.00 O ATOM 602 OE2 GLU A 95 1.462 -3.983 0.077 1.00 0.00 O ATOM 0 H GLU A 95 1.606 -6.143 1.900 1.00 0.00 H new ATOM 0 HA GLU A 95 2.877 -8.228 0.633 1.00 0.00 H new ATOM 0 HB2 GLU A 95 4.182 -5.861 2.032 1.00 0.00 H new ATOM 0 HB3 GLU A 95 4.878 -6.802 0.727 1.00 0.00 H new ATOM 0 HG2 GLU A 95 4.081 -4.979 -0.439 1.00 0.00 H new ATOM 0 HG3 GLU A 95 2.728 -6.080 -0.600 1.00 0.00 H new ATOM 609 N CYS A 96 4.896 -9.033 2.200 1.00 0.00 N ATOM 610 CA CYS A 96 5.664 -9.872 3.111 1.00 0.00 C ATOM 611 C CYS A 96 6.178 -9.060 4.297 1.00 0.00 C ATOM 612 O CYS A 96 7.105 -8.261 4.160 1.00 0.00 O ATOM 613 CB CYS A 96 6.839 -10.519 2.374 1.00 0.00 C ATOM 614 SG CYS A 96 7.619 -11.893 3.281 1.00 0.00 S ATOM 0 H CYS A 96 5.311 -8.926 1.275 1.00 0.00 H new ATOM 0 HA CYS A 96 5.005 -10.654 3.487 1.00 0.00 H new ATOM 0 HB2 CYS A 96 6.491 -10.886 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 96 7.592 -9.757 2.172 1.00 0.00 H new ATOM 0 HG CYS A 96 7.444 -13.001 2.624 1.00 0.00 H new ATOM 619 N TYR A 97 5.570 -9.270 5.459 1.00 0.00 N ATOM 620 CA TYR A 97 5.965 -8.556 6.668 1.00 0.00 C ATOM 621 C TYR A 97 7.481 -8.572 6.839 1.00 0.00 C ATOM 622 O TYR A 97 8.077 -7.591 7.285 1.00 0.00 O ATOM 623 CB TYR A 97 5.295 -9.179 7.894 1.00 0.00 C ATOM 624 CG TYR A 97 6.089 -9.008 9.169 1.00 0.00 C ATOM 625 CD1 TYR A 97 6.608 -7.770 9.527 1.00 0.00 C ATOM 626 CD2 TYR A 97 6.321 -10.085 10.016 1.00 0.00 C ATOM 627 CE1 TYR A 97 7.334 -7.609 10.691 1.00 0.00 C ATOM 628 CE2 TYR A 97 7.045 -9.933 11.183 1.00 0.00 C ATOM 629 CZ TYR A 97 7.550 -8.694 11.516 1.00 0.00 C ATOM 630 OH TYR A 97 8.273 -8.539 12.676 1.00 0.00 O ATOM 0 H TYR A 97 4.802 -9.928 5.590 1.00 0.00 H new ATOM 0 HA TYR A 97 5.640 -7.520 6.571 1.00 0.00 H new ATOM 0 HB2 TYR A 97 4.310 -8.731 8.026 1.00 0.00 H new ATOM 0 HB3 TYR A 97 5.140 -10.242 7.712 1.00 0.00 H new ATOM 0 HD1 TYR A 97 6.441 -6.919 8.884 1.00 0.00 H new ATOM 0 HD2 TYR A 97 5.929 -11.057 9.758 1.00 0.00 H new ATOM 0 HE1 TYR A 97 7.730 -6.639 10.954 1.00 0.00 H new ATOM 0 HE2 TYR A 97 7.214 -10.780 11.831 1.00 0.00 H new ATOM 0 HH TYR A 97 8.332 -9.399 13.142 1.00 0.00 H new ATOM 640 N PHE A 98 8.099 -9.692 6.481 1.00 0.00 N ATOM 641 CA PHE A 98 9.545 -9.838 6.595 1.00 0.00 C ATOM 642 C PHE A 98 10.262 -8.952 5.580 1.00 0.00 C ATOM 643 O PHE A 98 10.996 -8.035 5.949 1.00 0.00 O ATOM 644 CB PHE A 98 9.950 -11.299 6.391 1.00 0.00 C ATOM 645 CG PHE A 98 9.444 -12.217 7.466 1.00 0.00 C ATOM 646 CD1 PHE A 98 8.175 -12.769 7.383 1.00 0.00 C ATOM 647 CD2 PHE A 98 10.237 -12.530 8.558 1.00 0.00 C ATOM 648 CE1 PHE A 98 7.707 -13.614 8.372 1.00 0.00 C ATOM 649 CE2 PHE A 98 9.774 -13.375 9.549 1.00 0.00 C ATOM 650 CZ PHE A 98 8.508 -13.918 9.455 1.00 0.00 C ATOM 0 H PHE A 98 7.621 -10.513 6.109 1.00 0.00 H new ATOM 0 HA PHE A 98 9.839 -9.524 7.597 1.00 0.00 H new ATOM 0 HB2 PHE A 98 9.574 -11.640 5.426 1.00 0.00 H new ATOM 0 HB3 PHE A 98 11.037 -11.364 6.351 1.00 0.00 H new ATOM 0 HD1 PHE A 98 7.545 -12.536 6.537 1.00 0.00 H new ATOM 0 HD2 PHE A 98 11.228 -12.109 8.636 1.00 0.00 H new ATOM 0 HE1 PHE A 98 6.716 -14.036 8.298 1.00 0.00 H new ATOM 0 HE2 PHE A 98 10.402 -13.610 10.396 1.00 0.00 H new ATOM 0 HZ PHE A 98 8.145 -14.580 10.227 1.00 0.00 H new ATOM 660 N TYR A 99 10.045 -9.234 4.301 1.00 0.00 N ATOM 661 CA TYR A 99 10.672 -8.467 3.232 1.00 0.00 C ATOM 662 C TYR A 99 10.213 -7.012 3.264 1.00 0.00 C ATOM 663 O TYR A 99 10.819 -6.144 2.634 1.00 0.00 O ATOM 664 CB TYR A 99 10.346 -9.086 1.871 1.00 0.00 C ATOM 665 CG TYR A 99 11.430 -8.881 0.837 1.00 0.00 C ATOM 666 CD1 TYR A 99 11.468 -7.731 0.059 1.00 0.00 C ATOM 667 CD2 TYR A 99 12.418 -9.839 0.639 1.00 0.00 C ATOM 668 CE1 TYR A 99 12.456 -7.541 -0.887 1.00 0.00 C ATOM 669 CE2 TYR A 99 13.411 -9.656 -0.304 1.00 0.00 C ATOM 670 CZ TYR A 99 13.425 -8.506 -1.065 1.00 0.00 C ATOM 671 OH TYR A 99 14.412 -8.319 -2.005 1.00 0.00 O ATOM 0 H TYR A 99 9.439 -9.989 3.979 1.00 0.00 H new ATOM 0 HA TYR A 99 11.751 -8.493 3.386 1.00 0.00 H new ATOM 0 HB2 TYR A 99 10.175 -10.155 1.999 1.00 0.00 H new ATOM 0 HB3 TYR A 99 9.415 -8.657 1.500 1.00 0.00 H new ATOM 0 HD1 TYR A 99 10.712 -6.972 0.196 1.00 0.00 H new ATOM 0 HD2 TYR A 99 12.409 -10.741 1.232 1.00 0.00 H new ATOM 0 HE1 TYR A 99 12.470 -6.641 -1.484 1.00 0.00 H new ATOM 0 HE2 TYR A 99 14.172 -10.409 -0.444 1.00 0.00 H new ATOM 0 HH TYR A 99 15.016 -9.091 -2.003 1.00 0.00 H new ATOM 681 N SER A 100 9.139 -6.754 4.003 1.00 0.00 N ATOM 682 CA SER A 100 8.596 -5.405 4.116 1.00 0.00 C ATOM 683 C SER A 100 9.206 -4.671 5.306 1.00 0.00 C ATOM 684 O SER A 100 9.288 -3.443 5.318 1.00 0.00 O ATOM 685 CB SER A 100 7.074 -5.457 4.261 1.00 0.00 C ATOM 686 OG SER A 100 6.564 -4.220 4.728 1.00 0.00 O ATOM 0 H SER A 100 8.628 -7.460 4.532 1.00 0.00 H new ATOM 0 HA SER A 100 8.850 -4.860 3.207 1.00 0.00 H new ATOM 0 HB2 SER A 100 6.622 -5.701 3.300 1.00 0.00 H new ATOM 0 HB3 SER A 100 6.798 -6.252 4.953 1.00 0.00 H new ATOM 0 HG SER A 100 5.589 -4.278 4.811 1.00 0.00 H new ATOM 692 N LYS A 101 9.634 -5.434 6.307 1.00 0.00 N ATOM 693 CA LYS A 101 10.239 -4.859 7.503 1.00 0.00 C ATOM 694 C LYS A 101 11.754 -5.038 7.486 1.00 0.00 C ATOM 695 O LYS A 101 12.504 -4.063 7.440 1.00 0.00 O ATOM 696 CB LYS A 101 9.652 -5.507 8.758 1.00 0.00 C ATOM 697 CG LYS A 101 9.644 -4.590 9.969 1.00 0.00 C ATOM 698 CD LYS A 101 10.944 -4.685 10.749 1.00 0.00 C ATOM 699 CE LYS A 101 10.726 -4.422 12.231 1.00 0.00 C ATOM 700 NZ LYS A 101 10.416 -5.672 12.977 1.00 0.00 N ATOM 0 H LYS A 101 9.573 -6.452 6.313 1.00 0.00 H new ATOM 0 HA LYS A 101 10.017 -3.792 7.515 1.00 0.00 H new ATOM 0 HB2 LYS A 101 8.631 -5.827 8.548 1.00 0.00 H new ATOM 0 HB3 LYS A 101 10.224 -6.404 8.995 1.00 0.00 H new ATOM 0 HG2 LYS A 101 9.487 -3.561 9.646 1.00 0.00 H new ATOM 0 HG3 LYS A 101 8.809 -4.851 10.619 1.00 0.00 H new ATOM 0 HD2 LYS A 101 11.379 -5.676 10.614 1.00 0.00 H new ATOM 0 HD3 LYS A 101 11.661 -3.966 10.352 1.00 0.00 H new ATOM 0 HE2 LYS A 101 11.618 -3.959 12.653 1.00 0.00 H new ATOM 0 HE3 LYS A 101 9.909 -3.712 12.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 101 10.622 -5.534 13.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 101 9.410 -5.907 12.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 101 10.999 -6.450 12.608 1.00 0.00 H new ATOM 714 N PHE A 102 12.197 -6.291 7.523 1.00 0.00 N ATOM 715 CA PHE A 102 13.623 -6.598 7.512 1.00 0.00 C ATOM 716 C PHE A 102 14.182 -6.530 6.094 1.00 0.00 C ATOM 717 O PHE A 102 15.351 -6.202 5.891 1.00 0.00 O ATOM 718 CB PHE A 102 13.872 -7.986 8.105 1.00 0.00 C ATOM 719 CG PHE A 102 13.286 -8.166 9.476 1.00 0.00 C ATOM 720 CD1 PHE A 102 11.985 -8.618 9.635 1.00 0.00 C ATOM 721 CD2 PHE A 102 14.035 -7.884 10.607 1.00 0.00 C ATOM 722 CE1 PHE A 102 11.444 -8.783 10.895 1.00 0.00 C ATOM 723 CE2 PHE A 102 13.499 -8.048 11.870 1.00 0.00 C ATOM 724 CZ PHE A 102 12.202 -8.500 12.015 1.00 0.00 C ATOM 0 H PHE A 102 11.589 -7.109 7.561 1.00 0.00 H new ATOM 0 HA PHE A 102 14.135 -5.853 8.122 1.00 0.00 H new ATOM 0 HB2 PHE A 102 13.452 -8.738 7.437 1.00 0.00 H new ATOM 0 HB3 PHE A 102 14.946 -8.165 8.151 1.00 0.00 H new ATOM 0 HD1 PHE A 102 11.388 -8.844 8.764 1.00 0.00 H new ATOM 0 HD2 PHE A 102 15.050 -7.532 10.500 1.00 0.00 H new ATOM 0 HE1 PHE A 102 10.428 -9.133 11.005 1.00 0.00 H new ATOM 0 HE2 PHE A 102 14.094 -7.823 12.743 1.00 0.00 H new ATOM 0 HZ PHE A 102 11.781 -8.632 13.001 1.00 0.00 H new ATOM 734 N GLY A 103 13.339 -6.844 5.116 1.00 0.00 N ATOM 735 CA GLY A 103 13.767 -6.814 3.729 1.00 0.00 C ATOM 736 C GLY A 103 14.635 -8.001 3.364 1.00 0.00 C ATOM 737 O GLY A 103 15.551 -7.881 2.552 1.00 0.00 O ATOM 0 H GLY A 103 12.367 -7.119 5.259 1.00 0.00 H new ATOM 0 HA2 GLY A 103 12.890 -6.797 3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 103 14.319 -5.893 3.542 1.00 0.00 H new ATOM 741 N GLU A 104 14.347 -9.150 3.967 1.00 0.00 N ATOM 742 CA GLU A 104 15.111 -10.364 3.702 1.00 0.00 C ATOM 743 C GLU A 104 14.231 -11.603 3.844 1.00 0.00 C ATOM 744 O GLU A 104 13.794 -11.946 4.943 1.00 0.00 O ATOM 745 CB GLU A 104 16.304 -10.460 4.656 1.00 0.00 C ATOM 746 CG GLU A 104 17.073 -9.158 4.803 1.00 0.00 C ATOM 747 CD GLU A 104 18.472 -9.365 5.349 1.00 0.00 C ATOM 748 OE1 GLU A 104 19.361 -9.766 4.569 1.00 0.00 O ATOM 749 OE2 GLU A 104 18.678 -9.125 6.557 1.00 0.00 O ATOM 0 H GLU A 104 13.591 -9.266 4.642 1.00 0.00 H new ATOM 0 HA GLU A 104 15.477 -10.316 2.677 1.00 0.00 H new ATOM 0 HB2 GLU A 104 15.949 -10.775 5.637 1.00 0.00 H new ATOM 0 HB3 GLU A 104 16.983 -11.234 4.299 1.00 0.00 H new ATOM 0 HG2 GLU A 104 17.135 -8.666 3.833 1.00 0.00 H new ATOM 0 HG3 GLU A 104 16.524 -8.489 5.465 1.00 0.00 H new ATOM 756 N CYS A 105 13.974 -12.270 2.724 1.00 0.00 N ATOM 757 CA CYS A 105 13.146 -13.470 2.721 1.00 0.00 C ATOM 758 C CYS A 105 13.723 -14.526 1.783 1.00 0.00 C ATOM 759 O CYS A 105 14.014 -14.246 0.620 1.00 0.00 O ATOM 760 CB CYS A 105 11.716 -13.126 2.302 1.00 0.00 C ATOM 761 SG CYS A 105 10.460 -14.295 2.917 1.00 0.00 S ATOM 0 H CYS A 105 14.327 -12.000 1.806 1.00 0.00 H new ATOM 0 HA CYS A 105 13.133 -13.876 3.732 1.00 0.00 H new ATOM 0 HB2 CYS A 105 11.474 -12.126 2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 105 11.665 -13.094 1.214 1.00 0.00 H new ATOM 0 HG CYS A 105 9.344 -13.662 3.125 1.00 0.00 H new ATOM 766 N SER A 106 13.885 -15.741 2.297 1.00 0.00 N ATOM 767 CA SER A 106 14.430 -16.839 1.508 1.00 0.00 C ATOM 768 C SER A 106 13.321 -17.780 1.048 1.00 0.00 C ATOM 769 O SER A 106 13.464 -19.001 1.104 1.00 0.00 O ATOM 770 CB SER A 106 15.467 -17.615 2.321 1.00 0.00 C ATOM 771 OG SER A 106 14.940 -18.010 3.576 1.00 0.00 O ATOM 0 H SER A 106 13.646 -15.990 3.257 1.00 0.00 H new ATOM 0 HA SER A 106 14.913 -16.415 0.627 1.00 0.00 H new ATOM 0 HB2 SER A 106 15.786 -18.496 1.764 1.00 0.00 H new ATOM 0 HB3 SER A 106 16.352 -16.996 2.473 1.00 0.00 H new ATOM 0 HG SER A 106 15.622 -18.506 4.076 1.00 0.00 H new ATOM 777 N ASN A 107 12.214 -17.202 0.592 1.00 0.00 N ATOM 778 CA ASN A 107 11.079 -17.988 0.122 1.00 0.00 C ATOM 779 C ASN A 107 10.917 -17.862 -1.389 1.00 0.00 C ATOM 780 O ASN A 107 10.609 -16.787 -1.904 1.00 0.00 O ATOM 781 CB ASN A 107 9.795 -17.538 0.823 1.00 0.00 C ATOM 782 CG ASN A 107 9.687 -18.080 2.235 1.00 0.00 C ATOM 783 OD1 ASN A 107 10.670 -18.548 2.810 1.00 0.00 O ATOM 784 ND2 ASN A 107 8.487 -18.020 2.801 1.00 0.00 N ATOM 0 H ASN A 107 12.079 -16.192 0.538 1.00 0.00 H new ATOM 0 HA ASN A 107 11.270 -19.034 0.363 1.00 0.00 H new ATOM 0 HB2 ASN A 107 9.762 -16.449 0.851 1.00 0.00 H new ATOM 0 HB3 ASN A 107 8.933 -17.868 0.243 1.00 0.00 H new ATOM 0 HD21 ASN A 107 8.352 -18.370 3.750 1.00 0.00 H new ATOM 0 HD22 ASN A 107 7.700 -17.624 2.287 1.00 0.00 H new ATOM 791 N LYS A 108 11.128 -18.967 -2.096 1.00 0.00 N ATOM 792 CA LYS A 108 11.005 -18.982 -3.549 1.00 0.00 C ATOM 793 C LYS A 108 9.550 -18.813 -3.973 1.00 0.00 C ATOM 794 O LYS A 108 9.246 -18.050 -4.889 1.00 0.00 O ATOM 795 CB LYS A 108 11.564 -20.290 -4.115 1.00 0.00 C ATOM 796 CG LYS A 108 10.944 -21.533 -3.500 1.00 0.00 C ATOM 797 CD LYS A 108 11.936 -22.683 -3.450 1.00 0.00 C ATOM 798 CE LYS A 108 12.694 -22.709 -2.132 1.00 0.00 C ATOM 799 NZ LYS A 108 11.958 -23.466 -1.083 1.00 0.00 N ATOM 0 H LYS A 108 11.385 -19.865 -1.686 1.00 0.00 H new ATOM 0 HA LYS A 108 11.580 -18.146 -3.946 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.402 -20.308 -5.193 1.00 0.00 H new ATOM 0 HB3 LYS A 108 12.642 -20.314 -3.954 1.00 0.00 H new ATOM 0 HG2 LYS A 108 10.596 -21.307 -2.492 1.00 0.00 H new ATOM 0 HG3 LYS A 108 10.070 -21.830 -4.080 1.00 0.00 H new ATOM 0 HD2 LYS A 108 11.408 -23.627 -3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 108 12.642 -22.592 -4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 108 13.674 -23.161 -2.286 1.00 0.00 H new ATOM 0 HE3 LYS A 108 12.864 -21.688 -1.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 12.508 -23.460 -0.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 11.033 -23.020 -0.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 11.818 -24.448 -1.397 1.00 0.00 H new ATOM 813 N GLU A 109 8.654 -19.529 -3.300 1.00 0.00 N ATOM 814 CA GLU A 109 7.231 -19.457 -3.608 1.00 0.00 C ATOM 815 C GLU A 109 6.473 -18.721 -2.507 1.00 0.00 C ATOM 816 O GLU A 109 5.431 -19.182 -2.040 1.00 0.00 O ATOM 817 CB GLU A 109 6.653 -20.862 -3.788 1.00 0.00 C ATOM 818 CG GLU A 109 7.171 -21.579 -5.024 1.00 0.00 C ATOM 819 CD GLU A 109 6.350 -22.805 -5.374 1.00 0.00 C ATOM 820 OE1 GLU A 109 6.360 -23.772 -4.583 1.00 0.00 O ATOM 821 OE2 GLU A 109 5.697 -22.797 -6.438 1.00 0.00 O ATOM 0 H GLU A 109 8.889 -20.165 -2.538 1.00 0.00 H new ATOM 0 HA GLU A 109 7.115 -18.902 -4.539 1.00 0.00 H new ATOM 0 HB2 GLU A 109 6.889 -21.458 -2.907 1.00 0.00 H new ATOM 0 HB3 GLU A 109 5.567 -20.794 -3.846 1.00 0.00 H new ATOM 0 HG2 GLU A 109 7.166 -20.890 -5.868 1.00 0.00 H new ATOM 0 HG3 GLU A 109 8.207 -21.875 -4.860 1.00 0.00 H new ATOM 828 N CYS A 110 7.003 -17.573 -2.097 1.00 0.00 N ATOM 829 CA CYS A 110 6.379 -16.772 -1.051 1.00 0.00 C ATOM 830 C CYS A 110 5.119 -16.086 -1.570 1.00 0.00 C ATOM 831 O CYS A 110 5.163 -15.258 -2.480 1.00 0.00 O ATOM 832 CB CYS A 110 7.363 -15.725 -0.526 1.00 0.00 C ATOM 833 SG CYS A 110 7.012 -15.160 1.170 1.00 0.00 S ATOM 0 H CYS A 110 7.864 -17.177 -2.474 1.00 0.00 H new ATOM 0 HA CYS A 110 6.099 -17.439 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 110 8.370 -16.140 -0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 110 7.352 -14.864 -1.194 1.00 0.00 H new ATOM 0 HG CYS A 110 8.126 -14.850 1.763 1.00 0.00 H new ATOM 838 N PRO A 111 3.968 -16.438 -0.978 1.00 0.00 N ATOM 839 CA PRO A 111 2.673 -15.868 -1.364 1.00 0.00 C ATOM 840 C PRO A 111 2.544 -14.402 -0.966 1.00 0.00 C ATOM 841 O PRO A 111 1.488 -13.792 -1.138 1.00 0.00 O ATOM 842 CB PRO A 111 1.665 -16.723 -0.591 1.00 0.00 C ATOM 843 CG PRO A 111 2.425 -17.235 0.583 1.00 0.00 C ATOM 844 CD PRO A 111 3.841 -17.418 0.113 1.00 0.00 C ATOM 0 HA PRO A 111 2.526 -15.883 -2.444 1.00 0.00 H new ATOM 0 HB2 PRO A 111 0.803 -16.133 -0.278 1.00 0.00 H new ATOM 0 HB3 PRO A 111 1.286 -17.540 -1.205 1.00 0.00 H new ATOM 0 HG2 PRO A 111 2.378 -16.532 1.415 1.00 0.00 H new ATOM 0 HG3 PRO A 111 2.007 -18.177 0.938 1.00 0.00 H new ATOM 0 HD2 PRO A 111 4.557 -17.225 0.912 1.00 0.00 H new ATOM 0 HD3 PRO A 111 4.020 -18.435 -0.237 1.00 0.00 H new ATOM 852 N PHE A 112 3.624 -13.841 -0.433 1.00 0.00 N ATOM 853 CA PHE A 112 3.631 -12.445 -0.010 1.00 0.00 C ATOM 854 C PHE A 112 4.413 -11.582 -0.996 1.00 0.00 C ATOM 855 O PHE A 112 5.227 -12.086 -1.770 1.00 0.00 O ATOM 856 CB PHE A 112 4.237 -12.317 1.389 1.00 0.00 C ATOM 857 CG PHE A 112 3.293 -12.709 2.490 1.00 0.00 C ATOM 858 CD1 PHE A 112 2.126 -11.993 2.707 1.00 0.00 C ATOM 859 CD2 PHE A 112 3.572 -13.792 3.308 1.00 0.00 C ATOM 860 CE1 PHE A 112 1.255 -12.351 3.718 1.00 0.00 C ATOM 861 CE2 PHE A 112 2.704 -14.154 4.320 1.00 0.00 C ATOM 862 CZ PHE A 112 1.545 -13.432 4.527 1.00 0.00 C ATOM 0 H PHE A 112 4.506 -14.331 -0.284 1.00 0.00 H new ATOM 0 HA PHE A 112 2.599 -12.094 0.015 1.00 0.00 H new ATOM 0 HB2 PHE A 112 5.130 -12.940 1.448 1.00 0.00 H new ATOM 0 HB3 PHE A 112 4.556 -11.287 1.545 1.00 0.00 H new ATOM 0 HD1 PHE A 112 1.895 -11.146 2.079 1.00 0.00 H new ATOM 0 HD2 PHE A 112 4.478 -14.359 3.153 1.00 0.00 H new ATOM 0 HE1 PHE A 112 0.348 -11.786 3.875 1.00 0.00 H new ATOM 0 HE2 PHE A 112 2.932 -15.002 4.949 1.00 0.00 H new ATOM 0 HZ PHE A 112 0.867 -13.712 5.320 1.00 0.00 H new ATOM 872 N LEU A 113 4.158 -10.278 -0.962 1.00 0.00 N ATOM 873 CA LEU A 113 4.837 -9.343 -1.852 1.00 0.00 C ATOM 874 C LEU A 113 6.243 -9.033 -1.347 1.00 0.00 C ATOM 875 O LEU A 113 6.454 -8.832 -0.151 1.00 0.00 O ATOM 876 CB LEU A 113 4.030 -8.049 -1.976 1.00 0.00 C ATOM 877 CG LEU A 113 2.656 -8.176 -2.634 1.00 0.00 C ATOM 878 CD1 LEU A 113 1.606 -8.570 -1.606 1.00 0.00 C ATOM 879 CD2 LEU A 113 2.271 -6.872 -3.319 1.00 0.00 C ATOM 0 H LEU A 113 3.486 -9.845 -0.328 1.00 0.00 H new ATOM 0 HA LEU A 113 4.919 -9.809 -2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 113 3.896 -7.631 -0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 113 4.619 -7.330 -2.546 1.00 0.00 H new ATOM 0 HG LEU A 113 2.707 -8.960 -3.390 1.00 0.00 H new ATOM 0 HD11 LEU A 113 0.634 -8.656 -2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 113 1.874 -9.528 -1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 113 1.556 -7.809 -0.827 1.00 0.00 H new ATOM 0 HD21 LEU A 113 1.290 -6.980 -3.782 1.00 0.00 H new ATOM 0 HD22 LEU A 113 2.238 -6.070 -2.582 1.00 0.00 H new ATOM 0 HD23 LEU A 113 3.009 -6.631 -4.084 1.00 0.00 H new ATOM 891 N HIS A 114 7.201 -8.993 -2.267 1.00 0.00 N ATOM 892 CA HIS A 114 8.587 -8.704 -1.916 1.00 0.00 C ATOM 893 C HIS A 114 9.025 -7.361 -2.492 1.00 0.00 C ATOM 894 O HIS A 114 9.400 -7.269 -3.661 1.00 0.00 O ATOM 895 CB HIS A 114 9.506 -9.815 -2.425 1.00 0.00 C ATOM 896 CG HIS A 114 9.677 -10.942 -1.454 1.00 0.00 C ATOM 897 ND1 HIS A 114 10.366 -12.098 -1.757 1.00 0.00 N ATOM 898 CD2 HIS A 114 9.246 -11.087 -0.180 1.00 0.00 C ATOM 899 CE1 HIS A 114 10.349 -12.905 -0.711 1.00 0.00 C ATOM 900 NE2 HIS A 114 9.676 -12.314 0.260 1.00 0.00 N ATOM 0 H HIS A 114 7.043 -9.157 -3.261 1.00 0.00 H new ATOM 0 HA HIS A 114 8.658 -8.653 -0.829 1.00 0.00 H new ATOM 0 HB2 HIS A 114 9.104 -10.208 -3.359 1.00 0.00 H new ATOM 0 HB3 HIS A 114 10.484 -9.391 -2.653 1.00 0.00 H new ATOM 0 HD2 HIS A 114 8.670 -10.370 0.386 1.00 0.00 H new ATOM 0 HE1 HIS A 114 10.807 -13.882 -0.659 1.00 0.00 H new ATOM 0 HE2 HIS A 114 9.504 -12.706 1.186 1.00 0.00 H new ATOM 908 N ILE A 115 8.973 -6.323 -1.664 1.00 0.00 N ATOM 909 CA ILE A 115 9.365 -4.985 -2.092 1.00 0.00 C ATOM 910 C ILE A 115 10.708 -4.587 -1.490 1.00 0.00 C ATOM 911 O ILE A 115 10.935 -4.750 -0.291 1.00 0.00 O ATOM 912 CB ILE A 115 8.308 -3.937 -1.699 1.00 0.00 C ATOM 913 CG1 ILE A 115 6.947 -4.303 -2.296 1.00 0.00 C ATOM 914 CG2 ILE A 115 8.738 -2.552 -2.160 1.00 0.00 C ATOM 915 CD1 ILE A 115 5.811 -3.447 -1.782 1.00 0.00 C ATOM 0 H ILE A 115 8.664 -6.382 -0.694 1.00 0.00 H new ATOM 0 HA ILE A 115 9.451 -5.013 -3.178 1.00 0.00 H new ATOM 0 HB ILE A 115 8.216 -3.926 -0.613 1.00 0.00 H new ATOM 0 HG12 ILE A 115 6.999 -4.210 -3.381 1.00 0.00 H new ATOM 0 HG13 ILE A 115 6.732 -5.348 -2.075 1.00 0.00 H new ATOM 0 HG21 ILE A 115 7.980 -1.822 -1.875 1.00 0.00 H new ATOM 0 HG22 ILE A 115 9.687 -2.291 -1.692 1.00 0.00 H new ATOM 0 HG23 ILE A 115 8.855 -2.549 -3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 115 4.878 -3.763 -2.248 1.00 0.00 H new ATOM 0 HD12 ILE A 115 5.732 -3.558 -0.701 1.00 0.00 H new ATOM 0 HD13 ILE A 115 6.003 -2.402 -2.027 1.00 0.00 H new ATOM 927 N ASP A 116 11.594 -4.062 -2.329 1.00 0.00 N ATOM 928 CA ASP A 116 12.914 -3.637 -1.880 1.00 0.00 C ATOM 929 C ASP A 116 12.814 -2.405 -0.987 1.00 0.00 C ATOM 930 O ASP A 116 12.025 -1.492 -1.233 1.00 0.00 O ATOM 931 CB ASP A 116 13.814 -3.340 -3.081 1.00 0.00 C ATOM 932 CG ASP A 116 15.283 -3.544 -2.768 1.00 0.00 C ATOM 933 OD1 ASP A 116 15.935 -2.576 -2.323 1.00 0.00 O ATOM 934 OD2 ASP A 116 15.782 -4.671 -2.968 1.00 0.00 O ATOM 0 H ASP A 116 11.422 -3.921 -3.324 1.00 0.00 H new ATOM 0 HA ASP A 116 13.352 -4.449 -1.300 1.00 0.00 H new ATOM 0 HB2 ASP A 116 13.530 -3.985 -3.913 1.00 0.00 H new ATOM 0 HB3 ASP A 116 13.654 -2.312 -3.406 1.00 0.00 H new