USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 355 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 12 CYS SG : rot 148:sc= 0.93 USER MOD Set 1.2: A 15 CYS SG : rot -56:sc= 0.881 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.57 X(o=0.35,f=-0.13) USER MOD Set 1.4: A 35 CYS SG : rot 124:sc= 0.104 USER MOD Set 2.1: A 24 CYS SG : rot 142:sc= 2.24 USER MOD Set 2.2: A 26 THR OG1 : rot 75:sc= 1.31 USER MOD Set 2.3: A 27 CYS SG : rot -51:sc= 1.31 USER MOD Set 2.4: A 50 CYS SG : rot -135:sc= 1.34 USER MOD Set 2.5: A 53 CYS SG : rot 87:sc= 0.405 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc=-0.00364 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 30:sc= -0.0333 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 171:sc= -0.394 (180deg=-0.611) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.361 0.684 5.789 1.00 0.00 N ATOM 84 CA GLU A 9 -6.627 2.033 5.305 1.00 0.00 C ATOM 85 C GLU A 9 -7.594 2.008 4.125 1.00 0.00 C ATOM 86 O GLU A 9 -8.086 0.949 3.735 1.00 0.00 O ATOM 87 CB GLU A 9 -5.322 2.718 4.894 1.00 0.00 C ATOM 88 CG GLU A 9 -4.228 2.622 5.945 1.00 0.00 C ATOM 89 CD GLU A 9 -3.219 3.750 5.840 1.00 0.00 C ATOM 90 OE1 GLU A 9 -3.169 4.404 4.778 1.00 0.00 O ATOM 91 OE2 GLU A 9 -2.479 3.977 6.820 1.00 0.00 O ATOM 0 HA GLU A 9 -7.086 2.598 6.116 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.963 2.272 3.966 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.523 3.769 4.685 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.680 2.635 6.937 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.712 1.667 5.842 1.00 0.00 H new ATOM 98 N ASP A 10 -7.862 3.180 3.562 1.00 0.00 N ATOM 99 CA ASP A 10 -8.769 3.294 2.426 1.00 0.00 C ATOM 100 C ASP A 10 -8.275 4.346 1.438 1.00 0.00 C ATOM 101 O ASP A 10 -9.062 4.935 0.697 1.00 0.00 O ATOM 102 CB ASP A 10 -10.178 3.647 2.904 1.00 0.00 C ATOM 103 CG ASP A 10 -10.858 2.489 3.608 1.00 0.00 C ATOM 104 OD1 ASP A 10 -10.606 1.329 3.220 1.00 0.00 O ATOM 105 OD2 ASP A 10 -11.641 2.743 4.546 1.00 0.00 O ATOM 0 H ASP A 10 -7.464 4.066 3.874 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.797 2.330 1.918 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.126 4.500 3.581 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.782 3.954 2.050 1.00 0.00 H new ATOM 110 N PHE A 11 -6.967 4.579 1.435 1.00 0.00 N ATOM 111 CA PHE A 11 -6.367 5.563 0.541 1.00 0.00 C ATOM 112 C PHE A 11 -4.975 5.121 0.100 1.00 0.00 C ATOM 113 O PHE A 11 -4.208 4.568 0.890 1.00 0.00 O ATOM 114 CB PHE A 11 -6.288 6.927 1.228 1.00 0.00 C ATOM 115 CG PHE A 11 -7.558 7.322 1.926 1.00 0.00 C ATOM 116 CD1 PHE A 11 -8.638 7.806 1.205 1.00 0.00 C ATOM 117 CD2 PHE A 11 -7.672 7.209 3.302 1.00 0.00 C ATOM 118 CE1 PHE A 11 -9.808 8.171 1.844 1.00 0.00 C ATOM 119 CE2 PHE A 11 -8.840 7.572 3.947 1.00 0.00 C ATOM 120 CZ PHE A 11 -9.909 8.053 3.217 1.00 0.00 C ATOM 0 H PHE A 11 -6.302 4.100 2.042 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.999 5.646 -0.343 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.474 6.913 1.953 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.040 7.685 0.485 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.565 7.899 0.132 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.839 6.833 3.878 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.642 8.548 1.271 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.916 7.479 5.020 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.823 8.337 3.718 1.00 0.00 H new ATOM 130 N CYS A 12 -4.655 5.367 -1.165 1.00 0.00 N ATOM 131 CA CYS A 12 -3.356 4.995 -1.713 1.00 0.00 C ATOM 132 C CYS A 12 -2.224 5.525 -0.838 1.00 0.00 C ATOM 133 O CYS A 12 -2.264 6.666 -0.378 1.00 0.00 O ATOM 134 CB CYS A 12 -3.208 5.530 -3.139 1.00 0.00 C ATOM 135 SG CYS A 12 -1.702 4.963 -3.993 1.00 0.00 S ATOM 0 H CYS A 12 -5.278 5.823 -1.831 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.296 3.907 -1.733 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.079 5.228 -3.721 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.207 6.620 -3.109 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.942 4.848 -5.265 1.00 0.00 H new ATOM 140 N SER A 13 -1.216 4.689 -0.613 1.00 0.00 N ATOM 141 CA SER A 13 -0.074 5.072 0.209 1.00 0.00 C ATOM 142 C SER A 13 1.066 5.599 -0.656 1.00 0.00 C ATOM 143 O SER A 13 2.238 5.332 -0.390 1.00 0.00 O ATOM 144 CB SER A 13 0.408 3.879 1.037 1.00 0.00 C ATOM 145 OG SER A 13 -0.386 3.711 2.199 1.00 0.00 O ATOM 0 H SER A 13 -1.167 3.742 -0.988 1.00 0.00 H new ATOM 0 HA SER A 13 -0.393 5.868 0.882 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.369 2.973 0.432 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.449 4.027 1.323 1.00 0.00 H new ATOM 0 HG SER A 13 -0.059 2.941 2.710 1.00 0.00 H new ATOM 151 N VAL A 14 0.714 6.351 -1.695 1.00 0.00 N ATOM 152 CA VAL A 14 1.707 6.917 -2.600 1.00 0.00 C ATOM 153 C VAL A 14 1.222 8.236 -3.192 1.00 0.00 C ATOM 154 O VAL A 14 1.964 9.218 -3.239 1.00 0.00 O ATOM 155 CB VAL A 14 2.040 5.944 -3.747 1.00 0.00 C ATOM 156 CG1 VAL A 14 3.053 6.566 -4.697 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.557 4.625 -3.193 1.00 0.00 C ATOM 0 H VAL A 14 -0.251 6.582 -1.930 1.00 0.00 H new ATOM 0 HA VAL A 14 2.607 7.095 -2.011 1.00 0.00 H new ATOM 0 HB VAL A 14 1.127 5.744 -4.307 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.276 5.865 -5.501 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.641 7.483 -5.119 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.968 6.797 -4.152 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.787 3.950 -4.017 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.459 4.805 -2.608 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.796 4.174 -2.556 1.00 0.00 H new ATOM 167 N CYS A 15 -0.028 8.252 -3.642 1.00 0.00 N ATOM 168 CA CYS A 15 -0.614 9.450 -4.231 1.00 0.00 C ATOM 169 C CYS A 15 -1.780 9.956 -3.387 1.00 0.00 C ATOM 170 O CYS A 15 -2.125 11.137 -3.432 1.00 0.00 O ATOM 171 CB CYS A 15 -1.089 9.163 -5.657 1.00 0.00 C ATOM 172 SG CYS A 15 -2.490 8.002 -5.754 1.00 0.00 S ATOM 0 H CYS A 15 -0.655 7.448 -3.610 1.00 0.00 H new ATOM 0 HA CYS A 15 0.154 10.223 -4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.376 10.103 -6.129 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.256 8.759 -6.232 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.177 6.893 -5.153 1.00 0.00 H new ATOM 177 N ARG A 16 -2.382 9.055 -2.618 1.00 0.00 N ATOM 178 CA ARG A 16 -3.510 9.410 -1.765 1.00 0.00 C ATOM 179 C ARG A 16 -4.698 9.876 -2.600 1.00 0.00 C ATOM 180 O ARG A 16 -4.915 11.075 -2.777 1.00 0.00 O ATOM 181 CB ARG A 16 -3.105 10.506 -0.778 1.00 0.00 C ATOM 182 CG ARG A 16 -1.807 10.214 -0.042 1.00 0.00 C ATOM 183 CD ARG A 16 -1.470 11.316 0.951 1.00 0.00 C ATOM 184 NE ARG A 16 -0.234 12.010 0.599 1.00 0.00 N ATOM 185 CZ ARG A 16 0.975 11.477 0.743 1.00 0.00 C ATOM 186 NH1 ARG A 16 1.108 10.250 1.228 1.00 0.00 N ATOM 187 NH2 ARG A 16 2.052 12.171 0.400 1.00 0.00 N ATOM 0 H ARG A 16 -2.108 8.074 -2.568 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.806 8.521 -1.209 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.003 11.448 -1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.904 10.640 -0.049 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.891 9.263 0.483 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.995 10.110 -0.761 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.290 12.033 0.989 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.374 10.888 1.949 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.302 12.955 0.222 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.282 9.713 1.491 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.037 9.843 1.338 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.953 13.115 0.025 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.979 11.761 0.511 1.00 0.00 H new ATOM 201 N LYS A 17 -5.466 8.920 -3.113 1.00 0.00 N ATOM 202 CA LYS A 17 -6.633 9.231 -3.930 1.00 0.00 C ATOM 203 C LYS A 17 -7.775 8.264 -3.637 1.00 0.00 C ATOM 204 O LYS A 17 -7.564 7.193 -3.068 1.00 0.00 O ATOM 205 CB LYS A 17 -6.271 9.176 -5.415 1.00 0.00 C ATOM 206 CG LYS A 17 -6.142 10.544 -6.062 1.00 0.00 C ATOM 207 CD LYS A 17 -6.015 10.438 -7.572 1.00 0.00 C ATOM 208 CE LYS A 17 -6.616 11.650 -8.268 1.00 0.00 C ATOM 209 NZ LYS A 17 -5.821 12.884 -8.018 1.00 0.00 N ATOM 0 H LYS A 17 -5.301 7.923 -2.977 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.962 10.240 -3.681 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.330 8.639 -5.531 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.032 8.603 -5.945 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.013 11.150 -5.811 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.270 11.058 -5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.964 10.345 -7.844 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.515 9.533 -7.918 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.669 11.463 -9.341 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.638 11.799 -7.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.263 13.687 -8.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.791 13.077 -6.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.853 12.751 -8.374 1.00 0.00 H new ATOM 223 N SER A 18 -8.985 8.647 -4.031 1.00 0.00 N ATOM 224 CA SER A 18 -10.161 7.814 -3.809 1.00 0.00 C ATOM 225 C SER A 18 -10.285 6.748 -4.894 1.00 0.00 C ATOM 226 O SER A 18 -9.505 6.721 -5.845 1.00 0.00 O ATOM 227 CB SER A 18 -11.425 8.676 -3.779 1.00 0.00 C ATOM 228 OG SER A 18 -12.116 8.611 -5.014 1.00 0.00 O ATOM 0 H SER A 18 -9.177 9.529 -4.506 1.00 0.00 H new ATOM 0 HA SER A 18 -10.046 7.316 -2.846 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.079 8.340 -2.975 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.158 9.710 -3.562 1.00 0.00 H new ATOM 0 HG SER A 18 -12.920 9.169 -4.969 1.00 0.00 H new ATOM 234 N GLY A 19 -11.271 5.869 -4.742 1.00 0.00 N ATOM 235 CA GLY A 19 -11.480 4.813 -5.715 1.00 0.00 C ATOM 236 C GLY A 19 -11.184 3.438 -5.150 1.00 0.00 C ATOM 237 O GLY A 19 -11.158 3.253 -3.933 1.00 0.00 O ATOM 0 H GLY A 19 -11.929 5.870 -3.962 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.512 4.844 -6.065 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.844 4.991 -6.582 1.00 0.00 H new ATOM 241 N GLN A 20 -10.963 2.471 -6.035 1.00 0.00 N ATOM 242 CA GLN A 20 -10.670 1.106 -5.616 1.00 0.00 C ATOM 243 C GLN A 20 -9.186 0.938 -5.303 1.00 0.00 C ATOM 244 O GLN A 20 -8.326 1.380 -6.067 1.00 0.00 O ATOM 245 CB GLN A 20 -11.088 0.115 -6.705 1.00 0.00 C ATOM 246 CG GLN A 20 -12.536 -0.333 -6.595 1.00 0.00 C ATOM 247 CD GLN A 20 -13.392 0.172 -7.740 1.00 0.00 C ATOM 248 OE1 GLN A 20 -13.594 -0.526 -8.734 1.00 0.00 O ATOM 249 NE2 GLN A 20 -13.901 1.391 -7.605 1.00 0.00 N ATOM 0 H GLN A 20 -10.981 2.608 -7.046 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.239 0.902 -4.709 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.931 0.573 -7.681 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.441 -0.761 -6.656 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.574 -1.422 -6.571 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -12.951 0.022 -5.652 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.707 1.934 -6.764 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.486 1.784 -8.343 1.00 0.00 H new ATOM 258 N LEU A 21 -8.893 0.299 -4.176 1.00 0.00 N ATOM 259 CA LEU A 21 -7.513 0.073 -3.761 1.00 0.00 C ATOM 260 C LEU A 21 -7.285 -1.391 -3.403 1.00 0.00 C ATOM 261 O LEU A 21 -8.200 -2.082 -2.953 1.00 0.00 O ATOM 262 CB LEU A 21 -7.168 0.962 -2.565 1.00 0.00 C ATOM 263 CG LEU A 21 -6.417 2.256 -2.885 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.834 3.364 -1.931 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.914 2.030 -2.819 1.00 0.00 C ATOM 0 H LEU A 21 -9.593 -0.072 -3.533 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.862 0.329 -4.597 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.094 1.220 -2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.567 0.380 -1.866 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.674 2.562 -3.899 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.290 4.277 -2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.905 3.543 -2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.607 3.067 -0.907 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.396 2.961 -3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.639 1.700 -1.817 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.629 1.267 -3.543 1.00 0.00 H new ATOM 277 N LEU A 22 -6.058 -1.860 -3.604 1.00 0.00 N ATOM 278 CA LEU A 22 -5.707 -3.243 -3.300 1.00 0.00 C ATOM 279 C LEU A 22 -5.399 -3.413 -1.816 1.00 0.00 C ATOM 280 O LEU A 22 -4.996 -2.465 -1.143 1.00 0.00 O ATOM 281 CB LEU A 22 -4.503 -3.680 -4.136 1.00 0.00 C ATOM 282 CG LEU A 22 -4.406 -5.175 -4.443 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.617 -5.636 -5.238 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.121 -5.482 -5.198 1.00 0.00 C ATOM 0 H LEU A 22 -5.289 -1.302 -3.976 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.562 -3.872 -3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.525 -3.136 -5.080 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.595 -3.377 -3.615 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.388 -5.720 -3.499 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.531 -6.702 -5.447 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.523 -5.452 -4.661 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.667 -5.085 -6.177 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.069 -6.550 -5.408 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.109 -4.927 -6.136 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.264 -5.189 -4.592 1.00 0.00 H new ATOM 296 N MET A 23 -5.590 -4.628 -1.313 1.00 0.00 N ATOM 297 CA MET A 23 -5.329 -4.923 0.091 1.00 0.00 C ATOM 298 C MET A 23 -4.296 -6.037 0.229 1.00 0.00 C ATOM 299 O MET A 23 -4.351 -7.041 -0.482 1.00 0.00 O ATOM 300 CB MET A 23 -6.625 -5.323 0.800 1.00 0.00 C ATOM 301 CG MET A 23 -7.766 -4.343 0.578 1.00 0.00 C ATOM 302 SD MET A 23 -9.223 -4.740 1.562 1.00 0.00 S ATOM 303 CE MET A 23 -10.209 -3.264 1.318 1.00 0.00 C ATOM 0 H MET A 23 -5.924 -5.424 -1.856 1.00 0.00 H new ATOM 0 HA MET A 23 -4.931 -4.022 0.558 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.931 -6.309 0.451 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.433 -5.408 1.870 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.429 -3.336 0.825 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.036 -4.338 -0.478 1.00 0.00 H new ATOM 0 HE1 MET A 23 -11.146 -3.358 1.867 1.00 0.00 H new ATOM 0 HE2 MET A 23 -9.660 -2.396 1.683 1.00 0.00 H new ATOM 0 HE3 MET A 23 -10.421 -3.140 0.256 1.00 0.00 H new ATOM 313 N CYS A 24 -3.355 -5.854 1.149 1.00 0.00 N ATOM 314 CA CYS A 24 -2.308 -6.842 1.381 1.00 0.00 C ATOM 315 C CYS A 24 -2.834 -8.005 2.218 1.00 0.00 C ATOM 316 O CYS A 24 -3.678 -7.820 3.095 1.00 0.00 O ATOM 317 CB CYS A 24 -1.112 -6.195 2.081 1.00 0.00 C ATOM 318 SG CYS A 24 0.290 -7.325 2.356 1.00 0.00 S ATOM 0 H CYS A 24 -3.296 -5.030 1.747 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.987 -7.229 0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.771 -5.348 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.439 -5.798 3.042 1.00 0.00 H new ATOM 0 HG CYS A 24 1.406 -6.687 2.164 1.00 0.00 H new ATOM 323 N ASP A 25 -2.329 -9.202 1.940 1.00 0.00 N ATOM 324 CA ASP A 25 -2.745 -10.395 2.668 1.00 0.00 C ATOM 325 C ASP A 25 -1.794 -10.686 3.825 1.00 0.00 C ATOM 326 O ASP A 25 -1.466 -11.841 4.098 1.00 0.00 O ATOM 327 CB ASP A 25 -2.805 -11.598 1.726 1.00 0.00 C ATOM 328 CG ASP A 25 -4.027 -12.463 1.967 1.00 0.00 C ATOM 329 OD1 ASP A 25 -4.147 -13.021 3.078 1.00 0.00 O ATOM 330 OD2 ASP A 25 -4.862 -12.582 1.046 1.00 0.00 O ATOM 0 H ASP A 25 -1.631 -9.372 1.216 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.739 -10.213 3.076 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.810 -11.247 0.694 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.906 -12.201 1.854 1.00 0.00 H new ATOM 335 N THR A 26 -1.353 -9.630 4.501 1.00 0.00 N ATOM 336 CA THR A 26 -0.438 -9.771 5.627 1.00 0.00 C ATOM 337 C THR A 26 -0.496 -8.551 6.539 1.00 0.00 C ATOM 338 O THR A 26 -0.940 -8.640 7.685 1.00 0.00 O ATOM 339 CB THR A 26 1.012 -9.973 5.150 1.00 0.00 C ATOM 340 OG1 THR A 26 1.058 -10.001 3.719 1.00 0.00 O ATOM 341 CG2 THR A 26 1.590 -11.265 5.706 1.00 0.00 C ATOM 0 H THR A 26 -1.615 -8.667 4.288 1.00 0.00 H new ATOM 0 HA THR A 26 -0.756 -10.652 6.184 1.00 0.00 H new ATOM 0 HB THR A 26 1.611 -9.139 5.516 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.943 -9.092 3.370 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.615 -11.386 5.355 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.581 -11.228 6.795 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.989 -12.108 5.367 1.00 0.00 H new ATOM 349 N CYS A 27 -0.046 -7.412 6.025 1.00 0.00 N ATOM 350 CA CYS A 27 -0.047 -6.172 6.793 1.00 0.00 C ATOM 351 C CYS A 27 -1.356 -5.412 6.597 1.00 0.00 C ATOM 352 O CYS A 27 -2.309 -5.935 6.020 1.00 0.00 O ATOM 353 CB CYS A 27 1.134 -5.292 6.380 1.00 0.00 C ATOM 354 SG CYS A 27 1.024 -4.649 4.679 1.00 0.00 S ATOM 0 H CYS A 27 0.324 -7.321 5.079 1.00 0.00 H new ATOM 0 HA CYS A 27 0.050 -6.427 7.848 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.206 -4.452 7.071 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.054 -5.867 6.481 1.00 0.00 H new ATOM 0 HG CYS A 27 0.783 -5.629 3.859 1.00 0.00 H new ATOM 359 N SER A 28 -1.393 -4.175 7.082 1.00 0.00 N ATOM 360 CA SER A 28 -2.585 -3.344 6.964 1.00 0.00 C ATOM 361 C SER A 28 -2.288 -2.077 6.166 1.00 0.00 C ATOM 362 O SER A 28 -2.347 -0.968 6.697 1.00 0.00 O ATOM 363 CB SER A 28 -3.114 -2.974 8.351 1.00 0.00 C ATOM 364 OG SER A 28 -4.005 -3.963 8.837 1.00 0.00 O ATOM 0 H SER A 28 -0.612 -3.727 7.560 1.00 0.00 H new ATOM 0 HA SER A 28 -3.346 -3.917 6.433 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.280 -2.860 9.043 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.624 -2.012 8.305 1.00 0.00 H new ATOM 0 HG SER A 28 -4.328 -3.704 9.725 1.00 0.00 H new ATOM 370 N ARG A 29 -1.967 -2.252 4.888 1.00 0.00 N ATOM 371 CA ARG A 29 -1.659 -1.125 4.017 1.00 0.00 C ATOM 372 C ARG A 29 -2.238 -1.341 2.622 1.00 0.00 C ATOM 373 O ARG A 29 -2.135 -2.430 2.058 1.00 0.00 O ATOM 374 CB ARG A 29 -0.145 -0.922 3.926 1.00 0.00 C ATOM 375 CG ARG A 29 0.554 -0.943 5.276 1.00 0.00 C ATOM 376 CD ARG A 29 1.716 0.036 5.317 1.00 0.00 C ATOM 377 NE ARG A 29 1.925 0.583 6.655 1.00 0.00 N ATOM 378 CZ ARG A 29 2.719 1.616 6.911 1.00 0.00 C ATOM 379 NH1 ARG A 29 3.376 2.212 5.926 1.00 0.00 N ATOM 380 NH2 ARG A 29 2.857 2.055 8.155 1.00 0.00 N ATOM 0 H ARG A 29 -1.914 -3.164 4.433 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.114 -0.232 4.446 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.280 -1.701 3.294 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.057 0.031 3.437 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.160 -0.694 6.061 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.917 -1.950 5.483 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.625 -0.466 4.985 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.528 0.851 4.618 1.00 0.00 H new ATOM 0 HE ARG A 29 1.434 0.147 7.436 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.272 1.877 4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.985 3.005 6.126 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.353 1.599 8.916 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.467 2.849 8.351 1.00 0.00 H new ATOM 394 N VAL A 30 -2.849 -0.296 2.072 1.00 0.00 N ATOM 395 CA VAL A 30 -3.444 -0.372 0.743 1.00 0.00 C ATOM 396 C VAL A 30 -2.560 0.310 -0.295 1.00 0.00 C ATOM 397 O VAL A 30 -1.842 1.262 0.014 1.00 0.00 O ATOM 398 CB VAL A 30 -4.841 0.277 0.717 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.807 -0.499 1.599 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.761 1.732 1.151 1.00 0.00 C ATOM 0 H VAL A 30 -2.945 0.612 2.526 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.537 -1.430 0.497 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.217 0.247 -0.306 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.788 -0.026 1.568 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.887 -1.524 1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.439 -0.504 2.625 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.757 2.174 1.127 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.364 1.788 2.165 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.105 2.278 0.473 1.00 0.00 H new ATOM 410 N TYR A 31 -2.616 -0.183 -1.527 1.00 0.00 N ATOM 411 CA TYR A 31 -1.819 0.377 -2.612 1.00 0.00 C ATOM 412 C TYR A 31 -2.536 0.226 -3.950 1.00 0.00 C ATOM 413 O TYR A 31 -3.069 -0.838 -4.266 1.00 0.00 O ATOM 414 CB TYR A 31 -0.452 -0.307 -2.673 1.00 0.00 C ATOM 415 CG TYR A 31 0.290 -0.297 -1.356 1.00 0.00 C ATOM 416 CD1 TYR A 31 1.068 0.792 -0.983 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.212 -1.376 -0.484 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.749 0.805 0.219 1.00 0.00 C ATOM 419 CE2 TYR A 31 0.888 -1.371 0.721 1.00 0.00 C ATOM 420 CZ TYR A 31 1.655 -0.278 1.068 1.00 0.00 C ATOM 421 OH TYR A 31 2.330 -0.269 2.267 1.00 0.00 O ATOM 0 H TYR A 31 -3.205 -0.970 -1.799 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.678 1.440 -2.415 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.586 -1.339 -2.997 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.159 0.188 -3.428 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.142 1.643 -1.644 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.387 -2.233 -0.753 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.352 1.658 0.492 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.816 -2.218 1.387 1.00 0.00 H new ATOM 0 HH TYR A 31 2.413 0.653 2.589 1.00 0.00 H new ATOM 431 N HIS A 32 -2.546 1.300 -4.733 1.00 0.00 N ATOM 432 CA HIS A 32 -3.196 1.289 -6.038 1.00 0.00 C ATOM 433 C HIS A 32 -2.615 0.191 -6.925 1.00 0.00 C ATOM 434 O HIS A 32 -1.719 -0.545 -6.513 1.00 0.00 O ATOM 435 CB HIS A 32 -3.041 2.648 -6.721 1.00 0.00 C ATOM 436 CG HIS A 32 -4.136 3.614 -6.387 1.00 0.00 C ATOM 437 ND1 HIS A 32 -3.967 4.983 -6.418 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.420 3.403 -6.016 1.00 0.00 C ATOM 439 CE1 HIS A 32 -5.099 5.571 -6.078 1.00 0.00 C ATOM 440 NE2 HIS A 32 -5.997 4.635 -5.830 1.00 0.00 N ATOM 0 H HIS A 32 -2.111 2.189 -4.486 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.256 1.087 -5.886 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.084 3.083 -6.434 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.013 2.502 -7.801 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.901 2.444 -5.890 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.263 6.637 -6.014 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.963 4.800 -5.546 1.00 0.00 H new ATOM 448 N LEU A 33 -3.133 0.087 -8.144 1.00 0.00 N ATOM 449 CA LEU A 33 -2.666 -0.921 -9.090 1.00 0.00 C ATOM 450 C LEU A 33 -1.529 -0.377 -9.949 1.00 0.00 C ATOM 451 O LEU A 33 -0.701 -1.135 -10.453 1.00 0.00 O ATOM 452 CB LEU A 33 -3.819 -1.383 -9.983 1.00 0.00 C ATOM 453 CG LEU A 33 -4.720 -2.474 -9.404 1.00 0.00 C ATOM 454 CD1 LEU A 33 -5.874 -2.771 -10.350 1.00 0.00 C ATOM 455 CD2 LEU A 33 -3.918 -3.737 -9.125 1.00 0.00 C ATOM 0 H LEU A 33 -3.876 0.688 -8.501 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.291 -1.772 -8.521 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.437 -0.517 -10.221 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.402 -1.745 -10.923 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.133 -2.115 -8.461 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.505 -3.550 -9.921 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.464 -1.867 -10.499 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.481 -3.109 -11.309 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.576 -4.502 -8.713 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.476 -4.100 -10.053 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.127 -3.515 -8.409 1.00 0.00 H new ATOM 467 N ASP A 34 -1.494 0.942 -10.109 1.00 0.00 N ATOM 468 CA ASP A 34 -0.457 1.588 -10.904 1.00 0.00 C ATOM 469 C ASP A 34 0.617 2.195 -10.007 1.00 0.00 C ATOM 470 O ASP A 34 1.737 2.454 -10.448 1.00 0.00 O ATOM 471 CB ASP A 34 -1.067 2.671 -11.795 1.00 0.00 C ATOM 472 CG ASP A 34 -1.203 2.226 -13.238 1.00 0.00 C ATOM 473 OD1 ASP A 34 -0.288 1.537 -13.735 1.00 0.00 O ATOM 474 OD2 ASP A 34 -2.225 2.566 -13.870 1.00 0.00 O ATOM 0 H ASP A 34 -2.172 1.584 -9.698 1.00 0.00 H new ATOM 0 HA ASP A 34 0.008 0.830 -11.534 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.049 2.945 -11.408 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.446 3.566 -11.751 1.00 0.00 H new ATOM 479 N CYS A 35 0.267 2.423 -8.745 1.00 0.00 N ATOM 480 CA CYS A 35 1.198 3.002 -7.785 1.00 0.00 C ATOM 481 C CYS A 35 1.848 1.914 -6.934 1.00 0.00 C ATOM 482 O CYS A 35 1.750 1.929 -5.706 1.00 0.00 O ATOM 483 CB CYS A 35 0.476 4.006 -6.884 1.00 0.00 C ATOM 484 SG CYS A 35 -0.577 5.189 -7.784 1.00 0.00 S ATOM 0 H CYS A 35 -0.656 2.215 -8.364 1.00 0.00 H new ATOM 0 HA CYS A 35 1.979 3.520 -8.341 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.139 3.460 -6.169 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.217 4.560 -6.309 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.794 5.118 -7.332 1.00 0.00 H new ATOM 489 N LEU A 36 2.512 0.972 -7.595 1.00 0.00 N ATOM 490 CA LEU A 36 3.180 -0.124 -6.901 1.00 0.00 C ATOM 491 C LEU A 36 4.673 -0.137 -7.212 1.00 0.00 C ATOM 492 O LEU A 36 5.173 0.721 -7.940 1.00 0.00 O ATOM 493 CB LEU A 36 2.553 -1.462 -7.297 1.00 0.00 C ATOM 494 CG LEU A 36 1.232 -1.813 -6.612 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.705 -3.146 -7.120 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.407 -1.848 -5.101 1.00 0.00 C ATOM 0 H LEU A 36 2.602 0.945 -8.611 1.00 0.00 H new ATOM 0 HA LEU A 36 3.053 0.027 -5.829 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.391 -1.460 -8.375 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.271 -2.254 -7.084 1.00 0.00 H new ATOM 0 HG LEU A 36 0.503 -1.040 -6.855 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.236 -3.379 -6.621 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.540 -3.086 -8.196 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.432 -3.930 -6.908 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.457 -2.099 -4.630 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.152 -2.599 -4.838 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.738 -0.871 -4.750 1.00 0.00 H new ATOM 508 N ASP A 37 5.379 -1.116 -6.658 1.00 0.00 N ATOM 509 CA ASP A 37 6.815 -1.243 -6.879 1.00 0.00 C ATOM 510 C ASP A 37 7.245 -2.706 -6.825 1.00 0.00 C ATOM 511 O ASP A 37 7.482 -3.270 -5.757 1.00 0.00 O ATOM 512 CB ASP A 37 7.586 -0.433 -5.836 1.00 0.00 C ATOM 513 CG ASP A 37 8.708 0.382 -6.450 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.670 -0.226 -6.966 1.00 0.00 O ATOM 515 OD2 ASP A 37 8.624 1.627 -6.416 1.00 0.00 O ATOM 0 H ASP A 37 4.981 -1.834 -6.052 1.00 0.00 H new ATOM 0 HA ASP A 37 7.042 -0.853 -7.871 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.898 0.234 -5.317 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.999 -1.109 -5.088 1.00 0.00 H new ATOM 520 N PRO A 38 7.348 -3.336 -8.005 1.00 0.00 N ATOM 521 CA PRO A 38 7.068 -2.675 -9.283 1.00 0.00 C ATOM 522 C PRO A 38 5.585 -2.370 -9.465 1.00 0.00 C ATOM 523 O PRO A 38 4.732 -2.850 -8.718 1.00 0.00 O ATOM 524 CB PRO A 38 7.534 -3.698 -10.321 1.00 0.00 C ATOM 525 CG PRO A 38 7.436 -5.013 -9.628 1.00 0.00 C ATOM 526 CD PRO A 38 7.746 -4.743 -8.182 1.00 0.00 C ATOM 0 HA PRO A 38 7.569 -1.710 -9.361 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.906 -3.672 -11.212 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.555 -3.496 -10.645 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.439 -5.440 -9.740 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.140 -5.730 -10.051 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.187 -5.405 -7.521 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.803 -4.892 -7.963 1.00 0.00 H new ATOM 534 N PRO A 39 5.268 -1.552 -10.480 1.00 0.00 N ATOM 535 CA PRO A 39 3.887 -1.166 -10.784 1.00 0.00 C ATOM 536 C PRO A 39 3.068 -2.328 -11.334 1.00 0.00 C ATOM 537 O PRO A 39 3.615 -3.268 -11.912 1.00 0.00 O ATOM 538 CB PRO A 39 4.050 -0.075 -11.846 1.00 0.00 C ATOM 539 CG PRO A 39 5.361 -0.366 -12.490 1.00 0.00 C ATOM 540 CD PRO A 39 6.234 -0.943 -11.410 1.00 0.00 C ATOM 0 HA PRO A 39 3.350 -0.837 -9.894 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.237 -0.104 -12.572 1.00 0.00 H new ATOM 0 HB3 PRO A 39 4.041 0.918 -11.398 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.243 -1.070 -13.314 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.802 0.540 -12.905 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.930 -1.682 -11.808 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.831 -0.173 -10.922 1.00 0.00 H new ATOM 548 N LEU A 40 1.754 -2.257 -11.152 1.00 0.00 N ATOM 549 CA LEU A 40 0.857 -3.304 -11.631 1.00 0.00 C ATOM 550 C LEU A 40 -0.122 -2.752 -12.663 1.00 0.00 C ATOM 551 O LEU A 40 -0.105 -1.562 -12.977 1.00 0.00 O ATOM 552 CB LEU A 40 0.090 -3.921 -10.461 1.00 0.00 C ATOM 553 CG LEU A 40 0.626 -5.252 -9.934 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.209 -5.735 -8.758 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.644 -6.296 -11.042 1.00 0.00 C ATOM 0 H LEU A 40 1.286 -1.486 -10.676 1.00 0.00 H new ATOM 0 HA LEU A 40 1.461 -4.076 -12.108 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.082 -3.205 -9.640 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.946 -4.065 -10.768 1.00 0.00 H new ATOM 0 HG LEU A 40 1.649 -5.099 -9.589 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.187 -6.684 -8.396 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.171 -4.997 -7.957 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.242 -5.871 -9.077 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.028 -7.237 -10.649 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.368 -6.446 -11.417 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.285 -5.953 -11.854 1.00 0.00 H new ATOM 567 N LYS A 41 -0.976 -3.625 -13.185 1.00 0.00 N ATOM 568 CA LYS A 41 -1.966 -3.226 -14.179 1.00 0.00 C ATOM 569 C LYS A 41 -3.309 -3.897 -13.908 1.00 0.00 C ATOM 570 O LYS A 41 -4.266 -3.247 -13.485 1.00 0.00 O ATOM 571 CB LYS A 41 -1.480 -3.583 -15.585 1.00 0.00 C ATOM 572 CG LYS A 41 -2.468 -3.219 -16.680 1.00 0.00 C ATOM 573 CD LYS A 41 -2.512 -1.719 -16.916 1.00 0.00 C ATOM 574 CE LYS A 41 -3.877 -1.273 -17.418 1.00 0.00 C ATOM 575 NZ LYS A 41 -3.765 -0.321 -18.558 1.00 0.00 N ATOM 0 H LYS A 41 -1.003 -4.614 -12.937 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.098 -2.146 -14.111 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.536 -3.073 -15.775 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.278 -4.653 -15.630 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.191 -3.726 -17.604 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.462 -3.575 -16.407 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.276 -1.197 -15.989 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.748 -1.441 -17.642 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.453 -2.145 -17.728 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.427 -0.801 -16.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.716 -0.041 -18.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.238 0.523 -18.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.263 -0.779 -19.345 1.00 0.00 H new ATOM 589 N THR A 42 -3.374 -5.202 -14.154 1.00 0.00 N ATOM 590 CA THR A 42 -4.600 -5.960 -13.937 1.00 0.00 C ATOM 591 C THR A 42 -4.616 -6.593 -12.550 1.00 0.00 C ATOM 592 O THR A 42 -3.750 -6.314 -11.720 1.00 0.00 O ATOM 593 CB THR A 42 -4.771 -7.066 -14.995 1.00 0.00 C ATOM 594 OG1 THR A 42 -3.813 -8.107 -14.775 1.00 0.00 O ATOM 595 CG2 THR A 42 -4.603 -6.503 -16.398 1.00 0.00 C ATOM 0 H THR A 42 -2.592 -5.756 -14.504 1.00 0.00 H new ATOM 0 HA THR A 42 -5.427 -5.255 -14.022 1.00 0.00 H new ATOM 0 HB THR A 42 -5.777 -7.474 -14.903 1.00 0.00 H new ATOM 0 HG1 THR A 42 -3.930 -8.807 -15.451 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.728 -7.302 -17.128 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.353 -5.731 -16.573 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.607 -6.071 -16.500 1.00 0.00 H new ATOM 603 N ILE A 43 -5.605 -7.446 -12.305 1.00 0.00 N ATOM 604 CA ILE A 43 -5.732 -8.119 -11.019 1.00 0.00 C ATOM 605 C ILE A 43 -4.651 -9.181 -10.845 1.00 0.00 C ATOM 606 O ILE A 43 -4.616 -10.187 -11.554 1.00 0.00 O ATOM 607 CB ILE A 43 -7.115 -8.779 -10.863 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.223 -7.737 -11.025 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.222 -9.470 -9.512 1.00 0.00 C ATOM 610 CD1 ILE A 43 -8.147 -6.613 -10.015 1.00 0.00 C ATOM 0 H ILE A 43 -6.330 -7.687 -12.981 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.614 -7.355 -10.250 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.233 -9.530 -11.644 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -8.171 -7.316 -12.029 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -9.191 -8.230 -10.935 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.205 -9.932 -9.416 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.452 -10.237 -9.434 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.087 -8.737 -8.717 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -8.963 -5.911 -10.189 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.229 -7.022 -9.008 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -7.194 -6.094 -10.119 1.00 0.00 H new ATOM 622 N PRO A 44 -3.749 -8.955 -9.879 1.00 0.00 N ATOM 623 CA PRO A 44 -2.652 -9.882 -9.588 1.00 0.00 C ATOM 624 C PRO A 44 -3.143 -11.182 -8.960 1.00 0.00 C ATOM 625 O PRO A 44 -3.169 -11.323 -7.738 1.00 0.00 O ATOM 626 CB PRO A 44 -1.784 -9.104 -8.596 1.00 0.00 C ATOM 627 CG PRO A 44 -2.719 -8.144 -7.946 1.00 0.00 C ATOM 628 CD PRO A 44 -3.731 -7.776 -8.996 1.00 0.00 C ATOM 0 HA PRO A 44 -2.124 -10.185 -10.492 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.327 -9.769 -7.863 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -0.972 -8.583 -9.104 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.202 -8.596 -7.080 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.187 -7.262 -7.590 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.712 -7.585 -8.560 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.441 -6.874 -9.535 1.00 0.00 H new ATOM 636 N LYS A 45 -3.531 -12.132 -9.805 1.00 0.00 N ATOM 637 CA LYS A 45 -4.019 -13.422 -9.335 1.00 0.00 C ATOM 638 C LYS A 45 -3.036 -14.051 -8.352 1.00 0.00 C ATOM 639 O LYS A 45 -1.864 -13.680 -8.309 1.00 0.00 O ATOM 640 CB LYS A 45 -4.248 -14.366 -10.517 1.00 0.00 C ATOM 641 CG LYS A 45 -5.471 -14.016 -11.347 1.00 0.00 C ATOM 642 CD LYS A 45 -6.500 -15.133 -11.323 1.00 0.00 C ATOM 643 CE LYS A 45 -7.521 -14.975 -12.440 1.00 0.00 C ATOM 644 NZ LYS A 45 -8.773 -14.328 -11.960 1.00 0.00 N ATOM 0 H LYS A 45 -3.517 -12.032 -10.820 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.966 -13.258 -8.820 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.367 -14.351 -11.159 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.353 -15.384 -10.143 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.920 -13.099 -10.966 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.169 -13.820 -12.376 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.997 -16.095 -11.422 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.011 -15.138 -10.360 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.090 -14.379 -13.244 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.756 -15.954 -12.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.443 -14.239 -12.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.199 -14.909 -11.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.554 -13.384 -11.584 1.00 0.00 H new ATOM 658 N GLY A 46 -3.522 -15.006 -7.565 1.00 0.00 N ATOM 659 CA GLY A 46 -2.672 -15.671 -6.594 1.00 0.00 C ATOM 660 C GLY A 46 -2.388 -14.806 -5.383 1.00 0.00 C ATOM 661 O GLY A 46 -2.551 -13.587 -5.431 1.00 0.00 O ATOM 0 H GLY A 46 -4.489 -15.331 -7.582 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.149 -16.596 -6.272 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.730 -15.947 -7.069 1.00 0.00 H new ATOM 665 N MET A 47 -1.963 -15.437 -4.293 1.00 0.00 N ATOM 666 CA MET A 47 -1.656 -14.715 -3.064 1.00 0.00 C ATOM 667 C MET A 47 -0.694 -13.563 -3.335 1.00 0.00 C ATOM 668 O MET A 47 0.505 -13.773 -3.516 1.00 0.00 O ATOM 669 CB MET A 47 -1.052 -15.665 -2.027 1.00 0.00 C ATOM 670 CG MET A 47 -0.548 -14.961 -0.779 1.00 0.00 C ATOM 671 SD MET A 47 -0.673 -15.988 0.698 1.00 0.00 S ATOM 672 CE MET A 47 0.641 -15.301 1.702 1.00 0.00 C ATOM 0 H MET A 47 -1.824 -16.446 -4.236 1.00 0.00 H new ATOM 0 HA MET A 47 -2.586 -14.303 -2.672 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.803 -16.402 -1.741 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.227 -16.212 -2.484 1.00 0.00 H new ATOM 0 HG2 MET A 47 0.492 -14.669 -0.926 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.118 -14.044 -0.629 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.589 -15.721 2.707 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.605 -15.546 1.256 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.530 -14.218 1.755 1.00 0.00 H new ATOM 682 N TRP A 48 -1.228 -12.347 -3.362 1.00 0.00 N ATOM 683 CA TRP A 48 -0.416 -11.162 -3.613 1.00 0.00 C ATOM 684 C TRP A 48 0.021 -10.515 -2.303 1.00 0.00 C ATOM 685 O TRP A 48 -0.714 -10.534 -1.315 1.00 0.00 O ATOM 686 CB TRP A 48 -1.196 -10.153 -4.458 1.00 0.00 C ATOM 687 CG TRP A 48 -0.394 -8.943 -4.829 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.428 -8.804 -5.910 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.337 -7.701 -4.117 1.00 0.00 C ATOM 690 NE1 TRP A 48 0.993 -7.552 -5.914 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.539 -6.856 -4.825 1.00 0.00 C ATOM 692 CE3 TRP A 48 -0.943 -7.222 -2.953 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.824 -5.559 -4.404 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.659 -5.935 -2.536 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.217 -5.115 -3.260 1.00 0.00 C ATOM 0 H TRP A 48 -2.219 -12.156 -3.213 1.00 0.00 H new ATOM 0 HA TRP A 48 0.475 -11.472 -4.160 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.543 -10.643 -5.368 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.083 -9.838 -3.908 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.608 -9.567 -6.653 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.645 -7.198 -6.614 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.621 -7.846 -2.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.500 -4.926 -4.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.120 -5.555 -1.637 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.417 -4.114 -2.909 1.00 0.00 H new ATOM 706 N ILE A 49 1.221 -9.944 -2.302 1.00 0.00 N ATOM 707 CA ILE A 49 1.755 -9.291 -1.113 1.00 0.00 C ATOM 708 C ILE A 49 2.498 -8.010 -1.476 1.00 0.00 C ATOM 709 O ILE A 49 3.367 -8.010 -2.348 1.00 0.00 O ATOM 710 CB ILE A 49 2.706 -10.222 -0.339 1.00 0.00 C ATOM 711 CG1 ILE A 49 2.031 -11.568 -0.069 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.139 -9.570 0.966 1.00 0.00 C ATOM 713 CD1 ILE A 49 2.950 -12.589 0.564 1.00 0.00 C ATOM 0 H ILE A 49 1.842 -9.920 -3.111 1.00 0.00 H new ATOM 0 HA ILE A 49 0.904 -9.046 -0.478 1.00 0.00 H new ATOM 0 HB ILE A 49 3.593 -10.398 -0.948 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.172 -11.410 0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.648 -11.968 -1.008 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.811 -10.240 1.502 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.655 -8.634 0.751 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.262 -9.368 1.580 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.404 -13.518 0.727 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.796 -12.776 -0.097 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.313 -12.209 1.519 1.00 0.00 H new ATOM 725 N CYS A 50 2.152 -6.920 -0.801 1.00 0.00 N ATOM 726 CA CYS A 50 2.786 -5.631 -1.050 1.00 0.00 C ATOM 727 C CYS A 50 4.306 -5.752 -0.986 1.00 0.00 C ATOM 728 O CYS A 50 4.857 -6.626 -0.316 1.00 0.00 O ATOM 729 CB CYS A 50 2.303 -4.595 -0.033 1.00 0.00 C ATOM 730 SG CYS A 50 2.966 -4.836 1.646 1.00 0.00 S ATOM 0 H CYS A 50 1.435 -6.903 -0.076 1.00 0.00 H new ATOM 0 HA CYS A 50 2.506 -5.304 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.582 -3.601 -0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.214 -4.624 0.010 1.00 0.00 H new ATOM 0 HG CYS A 50 2.008 -4.701 2.514 1.00 0.00 H new ATOM 735 N PRO A 51 5.002 -4.853 -1.698 1.00 0.00 N ATOM 736 CA PRO A 51 6.467 -4.837 -1.738 1.00 0.00 C ATOM 737 C PRO A 51 7.078 -4.403 -0.410 1.00 0.00 C ATOM 738 O PRO A 51 8.279 -4.560 -0.188 1.00 0.00 O ATOM 739 CB PRO A 51 6.781 -3.813 -2.832 1.00 0.00 C ATOM 740 CG PRO A 51 5.591 -2.917 -2.864 1.00 0.00 C ATOM 741 CD PRO A 51 4.411 -3.783 -2.520 1.00 0.00 C ATOM 0 HA PRO A 51 6.881 -5.827 -1.931 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.690 -3.256 -2.604 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.937 -4.298 -3.795 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.698 -2.101 -2.149 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.469 -2.465 -3.848 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.651 -3.227 -1.971 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.931 -4.181 -3.414 1.00 0.00 H new ATOM 749 N ARG A 52 6.245 -3.858 0.469 1.00 0.00 N ATOM 750 CA ARG A 52 6.704 -3.400 1.775 1.00 0.00 C ATOM 751 C ARG A 52 6.900 -4.578 2.725 1.00 0.00 C ATOM 752 O ARG A 52 7.679 -4.500 3.676 1.00 0.00 O ATOM 753 CB ARG A 52 5.704 -2.410 2.373 1.00 0.00 C ATOM 754 CG ARG A 52 6.286 -1.027 2.615 1.00 0.00 C ATOM 755 CD ARG A 52 6.720 -0.851 4.062 1.00 0.00 C ATOM 756 NE ARG A 52 6.791 0.557 4.445 1.00 0.00 N ATOM 757 CZ ARG A 52 7.088 0.972 5.671 1.00 0.00 C ATOM 758 NH1 ARG A 52 7.341 0.090 6.629 1.00 0.00 N ATOM 759 NH2 ARG A 52 7.133 2.270 5.942 1.00 0.00 N ATOM 0 H ARG A 52 5.248 -3.722 0.301 1.00 0.00 H new ATOM 0 HA ARG A 52 7.663 -2.900 1.640 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.848 -2.323 1.704 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.332 -2.808 3.317 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.140 -0.870 1.956 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.544 -0.269 2.362 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.019 -1.370 4.716 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.695 -1.316 4.207 1.00 0.00 H new ATOM 0 HE ARG A 52 6.602 1.260 3.731 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.308 -0.909 6.425 1.00 0.00 H new ATOM 0 HH12 ARG A 52 7.569 0.411 7.570 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.939 2.951 5.208 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.361 2.587 6.884 1.00 0.00 H new ATOM 773 N CYS A 53 6.189 -5.669 2.462 1.00 0.00 N ATOM 774 CA CYS A 53 6.283 -6.863 3.293 1.00 0.00 C ATOM 775 C CYS A 53 7.448 -7.744 2.850 1.00 0.00 C ATOM 776 O CYS A 53 8.312 -8.095 3.653 1.00 0.00 O ATOM 777 CB CYS A 53 4.976 -7.657 3.231 1.00 0.00 C ATOM 778 SG CYS A 53 3.691 -7.065 4.377 1.00 0.00 S ATOM 0 H CYS A 53 5.541 -5.751 1.679 1.00 0.00 H new ATOM 0 HA CYS A 53 6.460 -6.547 4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.587 -7.617 2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.188 -8.703 3.450 1.00 0.00 H new ATOM 0 HG CYS A 53 3.006 -6.117 3.809 1.00 0.00 H new ATOM 783 N GLN A 54 7.463 -8.096 1.569 1.00 0.00 N ATOM 784 CA GLN A 54 8.521 -8.935 1.020 1.00 0.00 C ATOM 785 C GLN A 54 9.896 -8.369 1.358 1.00 0.00 C ATOM 786 O GLN A 54 10.858 -9.115 1.542 1.00 0.00 O ATOM 787 CB GLN A 54 8.367 -9.060 -0.497 1.00 0.00 C ATOM 788 CG GLN A 54 7.053 -9.694 -0.925 1.00 0.00 C ATOM 789 CD GLN A 54 7.253 -10.966 -1.726 1.00 0.00 C ATOM 790 OE1 GLN A 54 7.612 -12.008 -1.179 1.00 0.00 O ATOM 791 NE2 GLN A 54 7.020 -10.886 -3.031 1.00 0.00 N ATOM 0 H GLN A 54 6.755 -7.813 0.892 1.00 0.00 H new ATOM 0 HA GLN A 54 8.435 -9.924 1.470 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.446 -8.069 -0.945 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.192 -9.654 -0.890 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.456 -9.916 -0.041 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.486 -8.979 -1.521 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.724 -10.001 -3.443 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.137 -11.709 -3.621 1.00 0.00 H new