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 150:sc= 0.914 USER MOD Set 1.2: A 15 CYS SG : rot -54:sc= 0.921 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.76 X(o=0.19,f=-0.24) USER MOD Set 1.4: A 35 CYS SG : rot 124:sc= 0.116 USER MOD Set 2.1: A 24 CYS SG : rot 143:sc= 2.13 USER MOD Set 2.2: A 26 THR OG1 : rot 73:sc= 1.23 USER MOD Set 2.3: A 27 CYS SG : rot -53:sc= 1.12 USER MOD Set 2.4: A 50 CYS SG : rot -137:sc= 1.33 USER MOD Set 2.5: A 53 CYS SG : rot 86:sc= 0.111 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= -0.0625 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 180:sc= -0.714 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 -160:sc= -0.147 (180deg=-0.602) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.082) USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 9 -6.465 0.906 6.151 1.00 0.00 N ATOM 84 CA GLU A 9 -6.630 2.211 5.522 1.00 0.00 C ATOM 85 C GLU A 9 -7.607 2.132 4.353 1.00 0.00 C ATOM 86 O GLU A 9 -8.246 1.103 4.133 1.00 0.00 O ATOM 87 CB GLU A 9 -5.279 2.742 5.038 1.00 0.00 C ATOM 88 CG GLU A 9 -4.168 2.608 6.065 1.00 0.00 C ATOM 89 CD GLU A 9 -2.922 3.382 5.682 1.00 0.00 C ATOM 90 OE1 GLU A 9 -2.271 3.006 4.685 1.00 0.00 O ATOM 91 OE2 GLU A 9 -2.598 4.366 6.380 1.00 0.00 O ATOM 0 HA GLU A 9 -7.036 2.896 6.266 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.991 2.207 4.133 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.387 3.792 4.767 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.528 2.961 7.032 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.914 1.555 6.185 1.00 0.00 H new ATOM 98 N ASP A 10 -7.717 3.226 3.607 1.00 0.00 N ATOM 99 CA ASP A 10 -8.615 3.281 2.459 1.00 0.00 C ATOM 100 C ASP A 10 -8.142 4.322 1.449 1.00 0.00 C ATOM 101 O ASP A 10 -8.943 4.893 0.709 1.00 0.00 O ATOM 102 CB ASP A 10 -10.039 3.605 2.915 1.00 0.00 C ATOM 103 CG ASP A 10 -10.645 2.496 3.752 1.00 0.00 C ATOM 104 OD1 ASP A 10 -11.141 1.512 3.163 1.00 0.00 O ATOM 105 OD2 ASP A 10 -10.625 2.612 4.995 1.00 0.00 O ATOM 0 H ASP A 10 -7.196 4.086 3.777 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.609 2.304 1.976 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.031 4.529 3.493 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.666 3.781 2.041 1.00 0.00 H new ATOM 110 N PHE A 11 -6.836 4.564 1.425 1.00 0.00 N ATOM 111 CA PHE A 11 -6.256 5.538 0.507 1.00 0.00 C ATOM 112 C PHE A 11 -4.865 5.101 0.058 1.00 0.00 C ATOM 113 O PHE A 11 -4.082 4.572 0.849 1.00 0.00 O ATOM 114 CB PHE A 11 -6.181 6.914 1.171 1.00 0.00 C ATOM 115 CG PHE A 11 -7.450 7.315 1.865 1.00 0.00 C ATOM 116 CD1 PHE A 11 -8.499 7.874 1.153 1.00 0.00 C ATOM 117 CD2 PHE A 11 -7.595 7.134 3.232 1.00 0.00 C ATOM 118 CE1 PHE A 11 -9.669 8.243 1.789 1.00 0.00 C ATOM 119 CE2 PHE A 11 -8.763 7.501 3.873 1.00 0.00 C ATOM 120 CZ PHE A 11 -9.801 8.057 3.151 1.00 0.00 C ATOM 0 H PHE A 11 -6.159 4.100 2.030 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.899 5.600 -0.371 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.365 6.916 1.894 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.938 7.661 0.415 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.401 8.023 0.088 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.786 6.701 3.802 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.479 8.676 1.222 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.864 7.353 4.938 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.714 8.346 3.651 1.00 0.00 H new ATOM 130 N CYS A 12 -4.563 5.324 -1.217 1.00 0.00 N ATOM 131 CA CYS A 12 -3.268 4.953 -1.773 1.00 0.00 C ATOM 132 C CYS A 12 -2.131 5.513 -0.925 1.00 0.00 C ATOM 133 O CYS A 12 -2.180 6.660 -0.481 1.00 0.00 O ATOM 134 CB CYS A 12 -3.143 5.460 -3.212 1.00 0.00 C ATOM 135 SG CYS A 12 -1.646 4.885 -4.076 1.00 0.00 S ATOM 0 H CYS A 12 -5.199 5.760 -1.885 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.198 3.865 -1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.020 5.141 -3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.149 6.550 -3.204 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.889 4.792 -5.350 1.00 0.00 H new ATOM 140 N SER A 13 -1.107 4.695 -0.703 1.00 0.00 N ATOM 141 CA SER A 13 0.042 5.107 0.096 1.00 0.00 C ATOM 142 C SER A 13 1.161 5.637 -0.796 1.00 0.00 C ATOM 143 O SER A 13 2.340 5.388 -0.545 1.00 0.00 O ATOM 144 CB SER A 13 0.554 3.934 0.934 1.00 0.00 C ATOM 145 OG SER A 13 0.862 4.347 2.254 1.00 0.00 O ATOM 0 H SER A 13 -1.049 3.743 -1.065 1.00 0.00 H new ATOM 0 HA SER A 13 -0.278 5.908 0.763 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.199 3.147 0.962 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.442 3.509 0.466 1.00 0.00 H new ATOM 0 HG SER A 13 1.186 3.579 2.770 1.00 0.00 H new ATOM 151 N VAL A 14 0.782 6.369 -1.838 1.00 0.00 N ATOM 152 CA VAL A 14 1.753 6.936 -2.767 1.00 0.00 C ATOM 153 C VAL A 14 1.242 8.241 -3.366 1.00 0.00 C ATOM 154 O VAL A 14 1.969 9.233 -3.433 1.00 0.00 O ATOM 155 CB VAL A 14 2.078 5.953 -3.908 1.00 0.00 C ATOM 156 CG1 VAL A 14 3.068 6.573 -4.881 1.00 0.00 C ATOM 157 CG2 VAL A 14 2.617 4.646 -3.347 1.00 0.00 C ATOM 0 H VAL A 14 -0.190 6.584 -2.061 1.00 0.00 H new ATOM 0 HA VAL A 14 2.661 7.132 -2.196 1.00 0.00 H new ATOM 0 HB VAL A 14 1.158 5.737 -4.451 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.286 5.864 -5.680 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.640 7.480 -5.307 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.990 6.820 -4.354 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.841 3.963 -4.167 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.526 4.842 -2.778 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.870 4.195 -2.693 1.00 0.00 H new ATOM 167 N CYS A 15 -0.013 8.235 -3.802 1.00 0.00 N ATOM 168 CA CYS A 15 -0.623 9.419 -4.396 1.00 0.00 C ATOM 169 C CYS A 15 -1.785 9.919 -3.543 1.00 0.00 C ATOM 170 O CYS A 15 -2.144 11.095 -3.593 1.00 0.00 O ATOM 171 CB CYS A 15 -1.112 9.110 -5.812 1.00 0.00 C ATOM 172 SG CYS A 15 -2.462 7.888 -5.883 1.00 0.00 S ATOM 0 H CYS A 15 -0.628 7.423 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 15 0.134 10.202 -4.442 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.449 10.036 -6.278 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.273 8.743 -6.403 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.103 6.808 -5.255 1.00 0.00 H new ATOM 177 N ARG A 16 -2.367 9.017 -2.759 1.00 0.00 N ATOM 178 CA ARG A 16 -3.489 9.366 -1.896 1.00 0.00 C ATOM 179 C ARG A 16 -4.692 9.812 -2.721 1.00 0.00 C ATOM 180 O ARG A 16 -4.895 11.005 -2.947 1.00 0.00 O ATOM 181 CB ARG A 16 -3.085 10.474 -0.922 1.00 0.00 C ATOM 182 CG ARG A 16 -1.779 10.200 -0.194 1.00 0.00 C ATOM 183 CD ARG A 16 -0.751 11.286 -0.465 1.00 0.00 C ATOM 184 NE ARG A 16 0.042 11.598 0.721 1.00 0.00 N ATOM 185 CZ ARG A 16 0.889 12.619 0.791 1.00 0.00 C ATOM 186 NH1 ARG A 16 1.052 13.423 -0.251 1.00 0.00 N ATOM 187 NH2 ARG A 16 1.575 12.839 1.906 1.00 0.00 N ATOM 0 H ARG A 16 -2.080 8.040 -2.704 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.769 8.478 -1.329 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.996 11.412 -1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.879 10.608 -0.188 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.966 10.134 0.878 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.382 9.235 -0.508 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.089 10.966 -1.270 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.258 12.187 -0.809 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.060 10.999 1.540 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.526 13.258 -1.109 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.703 14.206 -0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.452 12.224 2.710 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.225 13.623 1.958 1.00 0.00 H new ATOM 201 N LYS A 17 -5.487 8.847 -3.168 1.00 0.00 N ATOM 202 CA LYS A 17 -6.671 9.139 -3.968 1.00 0.00 C ATOM 203 C LYS A 17 -7.820 8.205 -3.601 1.00 0.00 C ATOM 204 O LYS A 17 -7.668 7.321 -2.757 1.00 0.00 O ATOM 205 CB LYS A 17 -6.350 9.008 -5.458 1.00 0.00 C ATOM 206 CG LYS A 17 -6.258 10.341 -6.180 1.00 0.00 C ATOM 207 CD LYS A 17 -7.624 10.822 -6.640 1.00 0.00 C ATOM 208 CE LYS A 17 -7.512 11.762 -7.831 1.00 0.00 C ATOM 209 NZ LYS A 17 -8.830 12.349 -8.200 1.00 0.00 N ATOM 0 H LYS A 17 -5.333 7.855 -2.990 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.977 10.164 -3.757 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.405 8.477 -5.572 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.118 8.399 -5.934 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.814 11.084 -5.518 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.596 10.245 -7.041 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.241 9.965 -6.909 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.127 11.332 -5.818 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.811 12.563 -7.597 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.104 11.220 -8.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.711 12.983 -9.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.492 11.587 -8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.208 12.888 -7.395 1.00 0.00 H new ATOM 223 N SER A 18 -8.967 8.405 -4.240 1.00 0.00 N ATOM 224 CA SER A 18 -10.142 7.582 -3.979 1.00 0.00 C ATOM 225 C SER A 18 -10.345 6.556 -5.089 1.00 0.00 C ATOM 226 O SER A 18 -9.590 6.518 -6.061 1.00 0.00 O ATOM 227 CB SER A 18 -11.388 8.461 -3.848 1.00 0.00 C ATOM 228 OG SER A 18 -12.190 8.386 -5.014 1.00 0.00 O ATOM 0 H SER A 18 -9.108 9.130 -4.943 1.00 0.00 H new ATOM 0 HA SER A 18 -9.981 7.050 -3.041 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.970 8.146 -2.982 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.091 9.495 -3.673 1.00 0.00 H new ATOM 0 HG SER A 18 -12.980 8.955 -4.905 1.00 0.00 H new ATOM 234 N GLY A 19 -11.370 5.723 -4.937 1.00 0.00 N ATOM 235 CA GLY A 19 -11.654 4.706 -5.934 1.00 0.00 C ATOM 236 C GLY A 19 -11.414 3.303 -5.415 1.00 0.00 C ATOM 237 O GLY A 19 -11.772 2.984 -4.281 1.00 0.00 O ATOM 0 H GLY A 19 -12.009 5.734 -4.142 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.691 4.798 -6.257 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.030 4.877 -6.811 1.00 0.00 H new ATOM 241 N GLN A 20 -10.809 2.461 -6.246 1.00 0.00 N ATOM 242 CA GLN A 20 -10.524 1.083 -5.865 1.00 0.00 C ATOM 243 C GLN A 20 -9.059 0.917 -5.477 1.00 0.00 C ATOM 244 O GLN A 20 -8.162 1.374 -6.187 1.00 0.00 O ATOM 245 CB GLN A 20 -10.872 0.132 -7.012 1.00 0.00 C ATOM 246 CG GLN A 20 -12.118 -0.700 -6.756 1.00 0.00 C ATOM 247 CD GLN A 20 -11.797 -2.096 -6.261 1.00 0.00 C ATOM 248 OE1 GLN A 20 -11.337 -2.278 -5.134 1.00 0.00 O ATOM 249 NE2 GLN A 20 -12.037 -3.093 -7.105 1.00 0.00 N ATOM 0 H GLN A 20 -10.507 2.709 -7.188 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.139 0.837 -5.000 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.014 0.712 -7.924 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.029 -0.536 -7.187 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.744 -0.193 -6.021 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -12.699 -0.770 -7.676 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.419 -2.897 -8.030 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -11.839 -4.055 -6.828 1.00 0.00 H new ATOM 258 N LEU A 21 -8.822 0.260 -4.347 1.00 0.00 N ATOM 259 CA LEU A 21 -7.464 0.033 -3.864 1.00 0.00 C ATOM 260 C LEU A 21 -7.247 -1.437 -3.519 1.00 0.00 C ATOM 261 O LEU A 21 -8.188 -2.147 -3.162 1.00 0.00 O ATOM 262 CB LEU A 21 -7.186 0.903 -2.637 1.00 0.00 C ATOM 263 CG LEU A 21 -6.413 2.197 -2.893 1.00 0.00 C ATOM 264 CD1 LEU A 21 -6.760 3.243 -1.845 1.00 0.00 C ATOM 265 CD2 LEU A 21 -4.915 1.929 -2.906 1.00 0.00 C ATOM 0 H LEU A 21 -9.552 -0.125 -3.748 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.771 0.306 -4.660 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.139 1.158 -2.174 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.629 0.308 -1.913 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.702 2.583 -3.871 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.200 4.157 -2.044 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.828 3.456 -1.884 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.501 2.867 -0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.380 2.861 -3.090 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.610 1.519 -1.943 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.680 1.214 -3.695 1.00 0.00 H new ATOM 277 N LEU A 22 -6.002 -1.886 -3.625 1.00 0.00 N ATOM 278 CA LEU A 22 -5.660 -3.272 -3.322 1.00 0.00 C ATOM 279 C LEU A 22 -5.358 -3.446 -1.837 1.00 0.00 C ATOM 280 O LEU A 22 -4.919 -2.510 -1.169 1.00 0.00 O ATOM 281 CB LEU A 22 -4.455 -3.714 -4.154 1.00 0.00 C ATOM 282 CG LEU A 22 -4.385 -5.203 -4.495 1.00 0.00 C ATOM 283 CD1 LEU A 22 -5.580 -5.615 -5.341 1.00 0.00 C ATOM 284 CD2 LEU A 22 -3.083 -5.525 -5.215 1.00 0.00 C ATOM 0 H LEU A 22 -5.212 -1.311 -3.918 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.517 -3.896 -3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.455 -3.148 -5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.547 -3.442 -3.615 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.413 -5.770 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.512 -6.678 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.500 -5.422 -4.789 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.585 -5.041 -6.267 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.051 -6.589 -5.450 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.025 -4.948 -6.138 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.240 -5.269 -4.574 1.00 0.00 H new ATOM 296 N MET A 23 -5.595 -4.650 -1.328 1.00 0.00 N ATOM 297 CA MET A 23 -5.345 -4.948 0.078 1.00 0.00 C ATOM 298 C MET A 23 -4.290 -6.040 0.223 1.00 0.00 C ATOM 299 O MET A 23 -4.279 -7.012 -0.533 1.00 0.00 O ATOM 300 CB MET A 23 -6.640 -5.378 0.768 1.00 0.00 C ATOM 301 CG MET A 23 -7.748 -4.341 0.684 1.00 0.00 C ATOM 302 SD MET A 23 -9.129 -4.709 1.782 1.00 0.00 S ATOM 303 CE MET A 23 -10.243 -3.362 1.389 1.00 0.00 C ATOM 0 H MET A 23 -5.960 -5.435 -1.867 1.00 0.00 H new ATOM 0 HA MET A 23 -4.972 -4.042 0.555 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.989 -6.308 0.319 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.430 -5.589 1.817 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.342 -3.361 0.933 1.00 0.00 H new ATOM 0 HG3 MET A 23 -8.110 -4.285 -0.342 1.00 0.00 H new ATOM 0 HE1 MET A 23 -11.148 -3.451 1.990 1.00 0.00 H new ATOM 0 HE2 MET A 23 -9.755 -2.412 1.606 1.00 0.00 H new ATOM 0 HE3 MET A 23 -10.504 -3.403 0.332 1.00 0.00 H new ATOM 313 N CYS A 24 -3.404 -5.874 1.199 1.00 0.00 N ATOM 314 CA CYS A 24 -2.344 -6.845 1.443 1.00 0.00 C ATOM 315 C CYS A 24 -2.848 -7.994 2.312 1.00 0.00 C ATOM 316 O CYS A 24 -3.680 -7.797 3.198 1.00 0.00 O ATOM 317 CB CYS A 24 -1.149 -6.168 2.117 1.00 0.00 C ATOM 318 SG CYS A 24 0.263 -7.280 2.418 1.00 0.00 S ATOM 0 H CYS A 24 -3.399 -5.076 1.834 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.029 -7.251 0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.817 -5.337 1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.473 -5.745 3.068 1.00 0.00 H new ATOM 0 HG CYS A 24 1.374 -6.634 2.220 1.00 0.00 H new ATOM 323 N ASP A 25 -2.338 -9.193 2.053 1.00 0.00 N ATOM 324 CA ASP A 25 -2.735 -10.373 2.812 1.00 0.00 C ATOM 325 C ASP A 25 -1.752 -10.646 3.946 1.00 0.00 C ATOM 326 O ASP A 25 -1.377 -11.792 4.195 1.00 0.00 O ATOM 327 CB ASP A 25 -2.822 -11.592 1.891 1.00 0.00 C ATOM 328 CG ASP A 25 -3.867 -12.590 2.350 1.00 0.00 C ATOM 329 OD1 ASP A 25 -5.065 -12.236 2.353 1.00 0.00 O ATOM 330 OD2 ASP A 25 -3.488 -13.725 2.704 1.00 0.00 O ATOM 0 H ASP A 25 -1.649 -9.373 1.323 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.717 -10.183 3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.058 -11.263 0.879 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.849 -12.082 1.849 1.00 0.00 H new ATOM 335 N THR A 26 -1.337 -9.585 4.631 1.00 0.00 N ATOM 336 CA THR A 26 -0.396 -9.709 5.736 1.00 0.00 C ATOM 337 C THR A 26 -0.432 -8.474 6.630 1.00 0.00 C ATOM 338 O THR A 26 -0.859 -8.542 7.783 1.00 0.00 O ATOM 339 CB THR A 26 1.043 -9.920 5.229 1.00 0.00 C ATOM 340 OG1 THR A 26 1.058 -9.947 3.797 1.00 0.00 O ATOM 341 CG2 THR A 26 1.624 -11.217 5.772 1.00 0.00 C ATOM 0 H THR A 26 -1.638 -8.630 4.439 1.00 0.00 H new ATOM 0 HA THR A 26 -0.701 -10.582 6.314 1.00 0.00 H new ATOM 0 HB THR A 26 1.655 -9.091 5.583 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.920 -9.040 3.451 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.641 -11.344 5.400 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.638 -11.182 6.861 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.010 -12.056 5.444 1.00 0.00 H new ATOM 349 N CYS A 27 0.020 -7.347 6.091 1.00 0.00 N ATOM 350 CA CYS A 27 0.040 -6.096 6.839 1.00 0.00 C ATOM 351 C CYS A 27 -1.268 -5.331 6.655 1.00 0.00 C ATOM 352 O CYS A 27 -2.234 -5.857 6.105 1.00 0.00 O ATOM 353 CB CYS A 27 1.218 -5.228 6.392 1.00 0.00 C ATOM 354 SG CYS A 27 1.029 -4.520 4.724 1.00 0.00 S ATOM 0 H CYS A 27 0.378 -7.274 5.138 1.00 0.00 H new ATOM 0 HA CYS A 27 0.155 -6.336 7.896 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.349 -4.416 7.107 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.128 -5.827 6.420 1.00 0.00 H new ATOM 0 HG CYS A 27 0.758 -5.469 3.878 1.00 0.00 H new ATOM 359 N SER A 28 -1.289 -4.086 7.120 1.00 0.00 N ATOM 360 CA SER A 28 -2.478 -3.249 7.011 1.00 0.00 C ATOM 361 C SER A 28 -2.189 -1.999 6.185 1.00 0.00 C ATOM 362 O SER A 28 -2.313 -0.876 6.674 1.00 0.00 O ATOM 363 CB SER A 28 -2.978 -2.851 8.401 1.00 0.00 C ATOM 364 OG SER A 28 -3.487 -3.974 9.100 1.00 0.00 O ATOM 0 H SER A 28 -0.496 -3.635 7.576 1.00 0.00 H new ATOM 0 HA SER A 28 -3.253 -3.826 6.506 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.163 -2.403 8.970 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.756 -2.093 8.308 1.00 0.00 H new ATOM 0 HG SER A 28 -3.799 -3.694 9.986 1.00 0.00 H new ATOM 370 N ARG A 29 -1.802 -2.203 4.930 1.00 0.00 N ATOM 371 CA ARG A 29 -1.493 -1.094 4.036 1.00 0.00 C ATOM 372 C ARG A 29 -2.109 -1.319 2.658 1.00 0.00 C ATOM 373 O ARG A 29 -2.036 -2.416 2.105 1.00 0.00 O ATOM 374 CB ARG A 29 0.021 -0.921 3.907 1.00 0.00 C ATOM 375 CG ARG A 29 0.742 -0.854 5.244 1.00 0.00 C ATOM 376 CD ARG A 29 1.750 0.284 5.276 1.00 0.00 C ATOM 377 NE ARG A 29 2.534 0.286 6.509 1.00 0.00 N ATOM 378 CZ ARG A 29 3.320 1.291 6.878 1.00 0.00 C ATOM 379 NH1 ARG A 29 3.427 2.369 6.114 1.00 0.00 N ATOM 380 NH2 ARG A 29 4.001 1.219 8.015 1.00 0.00 N ATOM 0 H ARG A 29 -1.695 -3.126 4.510 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.920 -0.187 4.463 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.425 -1.751 3.327 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.228 -0.010 3.346 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.015 -0.720 6.045 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.252 -1.799 5.431 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.420 0.199 4.420 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.226 1.235 5.178 1.00 0.00 H new ATOM 0 HE ARG A 29 2.474 -0.529 7.120 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.905 2.428 5.240 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.032 3.139 6.400 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.921 0.391 8.606 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.604 1.991 8.298 1.00 0.00 H new ATOM 394 N VAL A 30 -2.716 -0.272 2.109 1.00 0.00 N ATOM 395 CA VAL A 30 -3.345 -0.354 0.796 1.00 0.00 C ATOM 396 C VAL A 30 -2.474 0.299 -0.272 1.00 0.00 C ATOM 397 O VAL A 30 -1.741 1.248 0.005 1.00 0.00 O ATOM 398 CB VAL A 30 -4.731 0.318 0.793 1.00 0.00 C ATOM 399 CG1 VAL A 30 -5.711 -0.478 1.641 1.00 0.00 C ATOM 400 CG2 VAL A 30 -4.628 1.753 1.288 1.00 0.00 C ATOM 0 H VAL A 30 -2.786 0.644 2.553 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.463 -1.413 0.568 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.105 0.337 -0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.685 0.011 1.627 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.806 -1.486 1.238 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.346 -0.530 2.667 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.616 2.213 1.279 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.233 1.760 2.304 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.960 2.316 0.636 1.00 0.00 H new ATOM 410 N TYR A 31 -2.559 -0.217 -1.493 1.00 0.00 N ATOM 411 CA TYR A 31 -1.778 0.314 -2.603 1.00 0.00 C ATOM 412 C TYR A 31 -2.524 0.149 -3.924 1.00 0.00 C ATOM 413 O TYR A 31 -3.075 -0.915 -4.210 1.00 0.00 O ATOM 414 CB TYR A 31 -0.421 -0.387 -2.681 1.00 0.00 C ATOM 415 CG TYR A 31 0.361 -0.338 -1.388 1.00 0.00 C ATOM 416 CD1 TYR A 31 1.071 0.800 -1.025 1.00 0.00 C ATOM 417 CD2 TYR A 31 0.391 -1.429 -0.528 1.00 0.00 C ATOM 418 CE1 TYR A 31 1.787 0.850 0.155 1.00 0.00 C ATOM 419 CE2 TYR A 31 1.103 -1.388 0.655 1.00 0.00 C ATOM 420 CZ TYR A 31 1.800 -0.246 0.992 1.00 0.00 C ATOM 421 OH TYR A 31 2.512 -0.202 2.168 1.00 0.00 O ATOM 0 H TYR A 31 -3.161 -1.003 -1.739 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.621 1.378 -2.426 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.575 -1.428 -2.963 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.171 0.073 -3.472 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.063 1.661 -1.677 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.152 -2.325 -0.789 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.334 1.743 0.421 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.114 -2.245 1.312 1.00 0.00 H new ATOM 0 HH TYR A 31 2.416 -1.055 2.641 1.00 0.00 H new ATOM 431 N HIS A 32 -2.537 1.209 -4.725 1.00 0.00 N ATOM 432 CA HIS A 32 -3.215 1.183 -6.017 1.00 0.00 C ATOM 433 C HIS A 32 -2.666 0.063 -6.896 1.00 0.00 C ATOM 434 O HIS A 32 -1.768 -0.676 -6.489 1.00 0.00 O ATOM 435 CB HIS A 32 -3.057 2.528 -6.727 1.00 0.00 C ATOM 436 CG HIS A 32 -4.140 3.509 -6.398 1.00 0.00 C ATOM 437 ND1 HIS A 32 -3.960 4.875 -6.455 1.00 0.00 N ATOM 438 CD2 HIS A 32 -5.421 3.316 -6.008 1.00 0.00 C ATOM 439 CE1 HIS A 32 -5.084 5.480 -6.113 1.00 0.00 C ATOM 440 NE2 HIS A 32 -5.986 4.556 -5.837 1.00 0.00 N ATOM 0 H HIS A 32 -2.086 2.097 -4.503 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.274 0.996 -5.840 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.093 2.960 -6.459 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.043 2.362 -7.804 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.909 2.364 -5.859 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.238 6.548 -6.067 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.947 4.734 -5.544 1.00 0.00 H new ATOM 448 N LEU A 33 -3.210 -0.057 -8.101 1.00 0.00 N ATOM 449 CA LEU A 33 -2.775 -1.087 -9.038 1.00 0.00 C ATOM 450 C LEU A 33 -1.649 -0.573 -9.929 1.00 0.00 C ATOM 451 O LEU A 33 -0.841 -1.351 -10.436 1.00 0.00 O ATOM 452 CB LEU A 33 -3.952 -1.550 -9.899 1.00 0.00 C ATOM 453 CG LEU A 33 -4.846 -2.630 -9.290 1.00 0.00 C ATOM 454 CD1 LEU A 33 -6.051 -2.890 -10.180 1.00 0.00 C ATOM 455 CD2 LEU A 33 -4.058 -3.912 -9.067 1.00 0.00 C ATOM 0 H LEU A 33 -3.953 0.546 -8.453 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.399 -1.932 -8.462 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.570 -0.683 -10.130 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.559 -1.923 -10.845 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.204 -2.275 -8.324 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.676 -3.662 -9.730 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.629 -1.972 -10.287 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.713 -3.223 -11.161 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.711 -4.669 -8.633 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.670 -4.271 -10.020 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.228 -3.716 -8.388 1.00 0.00 H new ATOM 467 N ASP A 34 -1.601 0.741 -10.113 1.00 0.00 N ATOM 468 CA ASP A 34 -0.571 1.360 -10.940 1.00 0.00 C ATOM 469 C ASP A 34 0.527 1.971 -10.074 1.00 0.00 C ATOM 470 O ASP A 34 1.645 2.194 -10.538 1.00 0.00 O ATOM 471 CB ASP A 34 -1.186 2.434 -11.838 1.00 0.00 C ATOM 472 CG ASP A 34 -2.018 1.844 -12.960 1.00 0.00 C ATOM 473 OD1 ASP A 34 -2.968 1.091 -12.661 1.00 0.00 O ATOM 474 OD2 ASP A 34 -1.720 2.136 -14.136 1.00 0.00 O ATOM 0 H ASP A 34 -2.263 1.399 -9.701 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.127 0.585 -11.565 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.810 3.094 -11.235 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.391 3.047 -12.263 1.00 0.00 H new ATOM 479 N CYS A 35 0.199 2.240 -8.815 1.00 0.00 N ATOM 480 CA CYS A 35 1.156 2.826 -7.884 1.00 0.00 C ATOM 481 C CYS A 35 1.810 1.748 -7.026 1.00 0.00 C ATOM 482 O CYS A 35 1.740 1.789 -5.796 1.00 0.00 O ATOM 483 CB CYS A 35 0.463 3.855 -6.989 1.00 0.00 C ATOM 484 SG CYS A 35 -0.600 5.029 -7.889 1.00 0.00 S ATOM 0 H CYS A 35 -0.722 2.062 -8.416 1.00 0.00 H new ATOM 0 HA CYS A 35 1.933 3.324 -8.465 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.140 3.329 -6.249 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.222 4.414 -6.442 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.803 4.990 -7.397 1.00 0.00 H new ATOM 489 N LEU A 36 2.447 0.784 -7.681 1.00 0.00 N ATOM 490 CA LEU A 36 3.115 -0.307 -6.979 1.00 0.00 C ATOM 491 C LEU A 36 4.602 -0.342 -7.317 1.00 0.00 C ATOM 492 O LEU A 36 5.097 0.496 -8.072 1.00 0.00 O ATOM 493 CB LEU A 36 2.467 -1.645 -7.339 1.00 0.00 C ATOM 494 CG LEU A 36 1.153 -1.967 -6.625 1.00 0.00 C ATOM 495 CD1 LEU A 36 0.513 -3.211 -7.223 1.00 0.00 C ATOM 496 CD2 LEU A 36 1.388 -2.150 -5.133 1.00 0.00 C ATOM 0 H LEU A 36 2.515 0.735 -8.698 1.00 0.00 H new ATOM 0 HA LEU A 36 3.008 -0.136 -5.908 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.287 -1.661 -8.414 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.180 -2.441 -7.123 1.00 0.00 H new ATOM 0 HG LEU A 36 0.470 -1.129 -6.764 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.421 -3.426 -6.703 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.309 -3.043 -8.280 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.191 -4.057 -7.114 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.443 -2.378 -4.641 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.088 -2.970 -4.973 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.802 -1.233 -4.715 1.00 0.00 H new ATOM 508 N ASP A 37 5.308 -1.317 -6.756 1.00 0.00 N ATOM 509 CA ASP A 37 6.738 -1.464 -7.001 1.00 0.00 C ATOM 510 C ASP A 37 7.154 -2.930 -6.927 1.00 0.00 C ATOM 511 O ASP A 37 7.405 -3.476 -5.853 1.00 0.00 O ATOM 512 CB ASP A 37 7.538 -0.642 -5.989 1.00 0.00 C ATOM 513 CG ASP A 37 9.023 -0.939 -6.046 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.632 -0.716 -7.114 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.577 -1.393 -5.024 1.00 0.00 O ATOM 0 H ASP A 37 4.914 -2.018 -6.128 1.00 0.00 H new ATOM 0 HA ASP A 37 6.949 -1.095 -8.005 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.375 0.419 -6.178 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.168 -0.848 -4.985 1.00 0.00 H new ATOM 520 N PRO A 38 7.229 -3.584 -8.096 1.00 0.00 N ATOM 521 CA PRO A 38 6.932 -2.944 -9.381 1.00 0.00 C ATOM 522 C PRO A 38 5.449 -2.626 -9.542 1.00 0.00 C ATOM 523 O PRO A 38 4.605 -3.081 -8.770 1.00 0.00 O ATOM 524 CB PRO A 38 7.368 -3.992 -10.408 1.00 0.00 C ATOM 525 CG PRO A 38 7.269 -5.292 -9.688 1.00 0.00 C ATOM 526 CD PRO A 38 7.608 -4.998 -8.253 1.00 0.00 C ATOM 0 HA PRO A 38 7.441 -1.986 -9.486 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.724 -3.976 -11.287 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.385 -3.808 -10.754 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.266 -5.710 -9.774 1.00 0.00 H new ATOM 0 HG3 PRO A 38 7.957 -6.025 -10.109 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.054 -5.641 -7.569 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.667 -5.155 -8.050 1.00 0.00 H new ATOM 534 N PRO A 39 5.122 -1.827 -10.568 1.00 0.00 N ATOM 535 CA PRO A 39 3.740 -1.431 -10.854 1.00 0.00 C ATOM 536 C PRO A 39 2.898 -2.595 -11.365 1.00 0.00 C ATOM 537 O PRO A 39 3.431 -3.609 -11.816 1.00 0.00 O ATOM 538 CB PRO A 39 3.894 -0.365 -11.942 1.00 0.00 C ATOM 539 CG PRO A 39 5.190 -0.684 -12.604 1.00 0.00 C ATOM 540 CD PRO A 39 6.077 -1.248 -11.529 1.00 0.00 C ATOM 0 HA PRO A 39 3.224 -1.077 -9.961 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.067 -0.401 -12.652 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.904 0.638 -11.515 1.00 0.00 H new ATOM 0 HG2 PRO A 39 5.049 -1.403 -13.411 1.00 0.00 H new ATOM 0 HG3 PRO A 39 5.632 0.209 -13.046 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.757 -2.003 -11.924 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.692 -0.475 -11.068 1.00 0.00 H new ATOM 548 N LEU A 40 1.580 -2.443 -11.291 1.00 0.00 N ATOM 549 CA LEU A 40 0.663 -3.482 -11.747 1.00 0.00 C ATOM 550 C LEU A 40 -0.372 -2.910 -12.710 1.00 0.00 C ATOM 551 O LEU A 40 -0.383 -1.710 -12.986 1.00 0.00 O ATOM 552 CB LEU A 40 -0.038 -4.130 -10.552 1.00 0.00 C ATOM 553 CG LEU A 40 0.601 -5.411 -10.013 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.158 -5.914 -8.795 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.647 -6.480 -11.094 1.00 0.00 C ATOM 0 H LEU A 40 1.123 -1.610 -10.920 1.00 0.00 H new ATOM 0 HA LEU A 40 1.243 -4.239 -12.275 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.082 -3.401 -9.743 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.066 -4.353 -10.836 1.00 0.00 H new ATOM 0 HG LEU A 40 1.624 -5.185 -9.711 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.311 -6.826 -8.425 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.138 -5.154 -8.014 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.191 -6.124 -9.071 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.105 -7.384 -10.692 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.366 -6.704 -11.428 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.236 -6.119 -11.938 1.00 0.00 H new ATOM 567 N LYS A 41 -1.243 -3.776 -13.216 1.00 0.00 N ATOM 568 CA LYS A 41 -2.286 -3.358 -14.145 1.00 0.00 C ATOM 569 C LYS A 41 -3.613 -4.034 -13.814 1.00 0.00 C ATOM 570 O LYS A 41 -4.544 -3.392 -13.326 1.00 0.00 O ATOM 571 CB LYS A 41 -1.879 -3.689 -15.583 1.00 0.00 C ATOM 572 CG LYS A 41 -2.908 -3.269 -16.618 1.00 0.00 C ATOM 573 CD LYS A 41 -2.419 -3.538 -18.032 1.00 0.00 C ATOM 574 CE LYS A 41 -3.423 -3.060 -19.069 1.00 0.00 C ATOM 575 NZ LYS A 41 -3.016 -3.440 -20.451 1.00 0.00 N ATOM 0 H LYS A 41 -1.247 -4.772 -12.998 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.413 -2.280 -14.048 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.931 -3.199 -15.805 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.710 -4.763 -15.666 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.840 -3.808 -16.446 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.128 -2.208 -16.504 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.464 -3.036 -18.190 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.242 -4.606 -18.160 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.402 -3.485 -18.849 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.524 -1.977 -19.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.726 -3.096 -21.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.093 -3.014 -20.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.945 -4.475 -20.520 1.00 0.00 H new ATOM 589 N THR A 42 -3.693 -5.334 -14.079 1.00 0.00 N ATOM 590 CA THR A 42 -4.906 -6.096 -13.809 1.00 0.00 C ATOM 591 C THR A 42 -4.846 -6.754 -12.435 1.00 0.00 C ATOM 592 O THR A 42 -3.936 -6.491 -11.649 1.00 0.00 O ATOM 593 CB THR A 42 -5.136 -7.182 -14.876 1.00 0.00 C ATOM 594 OG1 THR A 42 -4.186 -8.241 -14.711 1.00 0.00 O ATOM 595 CG2 THR A 42 -5.016 -6.600 -16.276 1.00 0.00 C ATOM 0 H THR A 42 -2.932 -5.881 -14.481 1.00 0.00 H new ATOM 0 HA THR A 42 -5.736 -5.390 -13.835 1.00 0.00 H new ATOM 0 HB THR A 42 -6.144 -7.576 -14.749 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.340 -8.928 -15.392 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.182 -7.386 -17.012 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.760 -5.815 -16.409 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.019 -6.181 -16.412 1.00 0.00 H new ATOM 603 N ILE A 43 -5.821 -7.611 -12.152 1.00 0.00 N ATOM 604 CA ILE A 43 -5.878 -8.308 -10.873 1.00 0.00 C ATOM 605 C ILE A 43 -4.790 -9.372 -10.778 1.00 0.00 C ATOM 606 O ILE A 43 -4.793 -10.365 -11.505 1.00 0.00 O ATOM 607 CB ILE A 43 -7.250 -8.972 -10.654 1.00 0.00 C ATOM 608 CG1 ILE A 43 -8.366 -7.929 -10.742 1.00 0.00 C ATOM 609 CG2 ILE A 43 -7.286 -9.682 -9.309 1.00 0.00 C ATOM 610 CD1 ILE A 43 -9.754 -8.530 -10.771 1.00 0.00 C ATOM 0 H ILE A 43 -6.582 -7.839 -12.791 1.00 0.00 H new ATOM 0 HA ILE A 43 -5.719 -7.558 -10.098 1.00 0.00 H new ATOM 0 HB ILE A 43 -7.408 -9.712 -11.438 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -8.289 -7.254 -9.890 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -8.220 -7.328 -11.639 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.262 -10.146 -9.169 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -6.512 -10.449 -9.282 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.110 -8.960 -8.512 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.495 -7.733 -10.834 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -9.850 -9.183 -11.638 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -9.919 -9.108 -9.862 1.00 0.00 H new ATOM 622 N PRO A 44 -3.836 -9.163 -9.859 1.00 0.00 N ATOM 623 CA PRO A 44 -2.725 -10.094 -9.645 1.00 0.00 C ATOM 624 C PRO A 44 -3.181 -11.406 -9.015 1.00 0.00 C ATOM 625 O PRO A 44 -3.280 -11.518 -7.793 1.00 0.00 O ATOM 626 CB PRO A 44 -1.803 -9.333 -8.688 1.00 0.00 C ATOM 627 CG PRO A 44 -2.702 -8.385 -7.971 1.00 0.00 C ATOM 628 CD PRO A 44 -3.769 -8.000 -8.957 1.00 0.00 C ATOM 0 HA PRO A 44 -2.247 -10.380 -10.582 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.307 -10.011 -7.993 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.020 -8.803 -9.230 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.137 -8.852 -7.088 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.152 -7.508 -7.629 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.724 -7.818 -8.465 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.509 -7.089 -9.495 1.00 0.00 H new ATOM 636 N LYS A 45 -3.457 -12.396 -9.856 1.00 0.00 N ATOM 637 CA LYS A 45 -3.901 -13.702 -9.382 1.00 0.00 C ATOM 638 C LYS A 45 -2.951 -14.248 -8.322 1.00 0.00 C ATOM 639 O LYS A 45 -1.788 -13.852 -8.253 1.00 0.00 O ATOM 640 CB LYS A 45 -3.999 -14.685 -10.551 1.00 0.00 C ATOM 641 CG LYS A 45 -2.676 -14.920 -11.260 1.00 0.00 C ATOM 642 CD LYS A 45 -2.551 -16.355 -11.745 1.00 0.00 C ATOM 643 CE LYS A 45 -3.281 -16.564 -13.063 1.00 0.00 C ATOM 644 NZ LYS A 45 -2.335 -16.696 -14.205 1.00 0.00 N ATOM 0 H LYS A 45 -3.381 -12.319 -10.870 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.887 -13.582 -8.933 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.379 -15.638 -10.183 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.726 -14.309 -11.271 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.590 -14.240 -12.107 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.853 -14.691 -10.583 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.498 -16.608 -11.867 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.956 -17.031 -10.992 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -3.899 -17.459 -12.998 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.953 -15.725 -13.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.871 -16.837 -15.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.762 -15.831 -14.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.710 -17.512 -14.046 1.00 0.00 H new ATOM 658 N GLY A 46 -3.453 -15.163 -7.498 1.00 0.00 N ATOM 659 CA GLY A 46 -2.634 -15.750 -6.454 1.00 0.00 C ATOM 660 C GLY A 46 -2.432 -14.812 -5.280 1.00 0.00 C ATOM 661 O GLY A 46 -2.596 -13.600 -5.410 1.00 0.00 O ATOM 0 H GLY A 46 -4.412 -15.508 -7.535 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.102 -16.670 -6.104 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.663 -16.023 -6.868 1.00 0.00 H new ATOM 665 N MET A 47 -2.075 -15.375 -4.130 1.00 0.00 N ATOM 666 CA MET A 47 -1.851 -14.580 -2.928 1.00 0.00 C ATOM 667 C MET A 47 -0.880 -13.437 -3.205 1.00 0.00 C ATOM 668 O MET A 47 0.324 -13.654 -3.348 1.00 0.00 O ATOM 669 CB MET A 47 -1.310 -15.462 -1.801 1.00 0.00 C ATOM 670 CG MET A 47 -1.036 -14.703 -0.513 1.00 0.00 C ATOM 671 SD MET A 47 -0.102 -15.677 0.682 1.00 0.00 S ATOM 672 CE MET A 47 -0.310 -14.688 2.161 1.00 0.00 C ATOM 0 H MET A 47 -1.935 -16.378 -4.005 1.00 0.00 H new ATOM 0 HA MET A 47 -2.806 -14.155 -2.621 1.00 0.00 H new ATOM 0 HB2 MET A 47 -2.026 -16.258 -1.598 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.389 -15.939 -2.135 1.00 0.00 H new ATOM 0 HG2 MET A 47 -0.484 -13.792 -0.743 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.983 -14.398 -0.067 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.469 -14.940 2.880 1.00 0.00 H new ATOM 0 HE2 MET A 47 -0.239 -13.631 1.905 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.287 -14.890 2.599 1.00 0.00 H new ATOM 682 N TRP A 48 -1.409 -12.222 -3.281 1.00 0.00 N ATOM 683 CA TRP A 48 -0.588 -11.045 -3.542 1.00 0.00 C ATOM 684 C TRP A 48 -0.111 -10.414 -2.238 1.00 0.00 C ATOM 685 O TRP A 48 -0.834 -10.407 -1.241 1.00 0.00 O ATOM 686 CB TRP A 48 -1.374 -10.021 -4.361 1.00 0.00 C ATOM 687 CG TRP A 48 -0.551 -8.843 -4.788 1.00 0.00 C ATOM 688 CD1 TRP A 48 0.240 -8.755 -5.897 1.00 0.00 C ATOM 689 CD2 TRP A 48 -0.437 -7.587 -4.110 1.00 0.00 C ATOM 690 NE1 TRP A 48 0.840 -7.519 -5.950 1.00 0.00 N ATOM 691 CE2 TRP A 48 0.440 -6.784 -4.866 1.00 0.00 C ATOM 692 CE3 TRP A 48 -0.991 -7.062 -2.939 1.00 0.00 C ATOM 693 CZ2 TRP A 48 0.774 -5.487 -4.487 1.00 0.00 C ATOM 694 CZ3 TRP A 48 -0.658 -5.774 -2.565 1.00 0.00 C ATOM 695 CH2 TRP A 48 0.217 -4.998 -3.336 1.00 0.00 C ATOM 0 H TRP A 48 -2.403 -12.025 -3.166 1.00 0.00 H new ATOM 0 HA TRP A 48 0.286 -11.361 -4.112 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.782 -10.510 -5.246 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.221 -9.669 -3.772 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.375 -9.541 -6.626 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.479 -7.201 -6.678 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.667 -7.652 -2.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.449 -4.888 -5.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.080 -5.358 -1.662 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.457 -3.995 -3.016 1.00 0.00 H new ATOM 706 N ILE A 49 1.107 -9.885 -2.253 1.00 0.00 N ATOM 707 CA ILE A 49 1.678 -9.250 -1.071 1.00 0.00 C ATOM 708 C ILE A 49 2.421 -7.970 -1.440 1.00 0.00 C ATOM 709 O ILE A 49 3.280 -7.970 -2.321 1.00 0.00 O ATOM 710 CB ILE A 49 2.644 -10.197 -0.335 1.00 0.00 C ATOM 711 CG1 ILE A 49 1.924 -11.487 0.063 1.00 0.00 C ATOM 712 CG2 ILE A 49 3.228 -9.510 0.891 1.00 0.00 C ATOM 713 CD1 ILE A 49 2.839 -12.525 0.674 1.00 0.00 C ATOM 0 H ILE A 49 1.718 -9.883 -3.070 1.00 0.00 H new ATOM 0 HA ILE A 49 0.846 -9.007 -0.410 1.00 0.00 H new ATOM 0 HB ILE A 49 3.462 -10.453 -1.008 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.133 -11.248 0.774 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.443 -11.912 -0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.909 -10.192 1.401 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.772 -8.617 0.583 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.422 -9.228 1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.261 -13.413 0.932 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.615 -12.793 -0.043 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.301 -12.119 1.574 1.00 0.00 H new ATOM 725 N CYS A 50 2.085 -6.880 -0.757 1.00 0.00 N ATOM 726 CA CYS A 50 2.720 -5.593 -1.011 1.00 0.00 C ATOM 727 C CYS A 50 4.240 -5.717 -0.964 1.00 0.00 C ATOM 728 O CYS A 50 4.796 -6.595 -0.303 1.00 0.00 O ATOM 729 CB CYS A 50 2.250 -4.559 0.014 1.00 0.00 C ATOM 730 SG CYS A 50 2.932 -4.805 1.685 1.00 0.00 S ATOM 0 H CYS A 50 1.376 -6.863 -0.023 1.00 0.00 H new ATOM 0 HA CYS A 50 2.431 -5.264 -2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.526 -3.564 -0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.162 -4.587 0.070 1.00 0.00 H new ATOM 0 HG CYS A 50 1.993 -4.631 2.567 1.00 0.00 H new ATOM 735 N PRO A 51 4.929 -4.819 -1.682 1.00 0.00 N ATOM 736 CA PRO A 51 6.394 -4.806 -1.738 1.00 0.00 C ATOM 737 C PRO A 51 7.022 -4.377 -0.416 1.00 0.00 C ATOM 738 O PRO A 51 8.224 -4.538 -0.208 1.00 0.00 O ATOM 739 CB PRO A 51 6.698 -3.780 -2.832 1.00 0.00 C ATOM 740 CG PRO A 51 5.511 -2.881 -2.849 1.00 0.00 C ATOM 741 CD PRO A 51 4.332 -3.745 -2.493 1.00 0.00 C ATOM 0 HA PRO A 51 6.803 -5.797 -1.938 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.611 -3.226 -2.613 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.843 -4.263 -3.798 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.628 -2.067 -2.134 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.380 -2.427 -3.831 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.581 -3.189 -1.933 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.840 -4.139 -3.382 1.00 0.00 H new ATOM 749 N ARG A 52 6.200 -3.832 0.475 1.00 0.00 N ATOM 750 CA ARG A 52 6.675 -3.379 1.776 1.00 0.00 C ATOM 751 C ARG A 52 6.873 -4.560 2.723 1.00 0.00 C ATOM 752 O ARG A 52 7.657 -4.485 3.670 1.00 0.00 O ATOM 753 CB ARG A 52 5.687 -2.383 2.386 1.00 0.00 C ATOM 754 CG ARG A 52 6.099 -0.931 2.208 1.00 0.00 C ATOM 755 CD ARG A 52 5.998 -0.497 0.755 1.00 0.00 C ATOM 756 NE ARG A 52 5.608 0.905 0.628 1.00 0.00 N ATOM 757 CZ ARG A 52 5.773 1.616 -0.482 1.00 0.00 C ATOM 758 NH1 ARG A 52 6.317 1.059 -1.556 1.00 0.00 N ATOM 759 NH2 ARG A 52 5.393 2.887 -0.520 1.00 0.00 N ATOM 0 H ARG A 52 5.202 -3.694 0.319 1.00 0.00 H new ATOM 0 HA ARG A 52 7.636 -2.885 1.632 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.707 -2.532 1.933 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.581 -2.594 3.450 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.465 -0.294 2.824 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.122 -0.797 2.559 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.958 -0.652 0.263 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.270 -1.124 0.239 1.00 0.00 H new ATOM 0 HE ARG A 52 5.186 1.363 1.436 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.610 0.082 -1.531 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.442 1.607 -2.407 1.00 0.00 H new ATOM 0 HH21 ARG A 52 4.974 3.319 0.304 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.520 3.432 -1.373 1.00 0.00 H new ATOM 773 N CYS A 53 6.156 -5.648 2.462 1.00 0.00 N ATOM 774 CA CYS A 53 6.251 -6.844 3.290 1.00 0.00 C ATOM 775 C CYS A 53 7.406 -7.731 2.834 1.00 0.00 C ATOM 776 O CYS A 53 8.265 -8.106 3.631 1.00 0.00 O ATOM 777 CB CYS A 53 4.939 -7.629 3.241 1.00 0.00 C ATOM 778 SG CYS A 53 3.674 -7.039 4.411 1.00 0.00 S ATOM 0 H CYS A 53 5.502 -5.726 1.683 1.00 0.00 H new ATOM 0 HA CYS A 53 6.441 -6.531 4.317 1.00 0.00 H new ATOM 0 HB2 CYS A 53 4.535 -7.578 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.148 -8.679 3.448 1.00 0.00 H new ATOM 0 HG CYS A 53 2.997 -6.072 3.867 1.00 0.00 H new ATOM 783 N GLN A 54 7.417 -8.062 1.547 1.00 0.00 N ATOM 784 CA GLN A 54 8.466 -8.905 0.985 1.00 0.00 C ATOM 785 C GLN A 54 9.847 -8.362 1.335 1.00 0.00 C ATOM 786 O GLN A 54 10.807 -9.121 1.472 1.00 0.00 O ATOM 787 CB GLN A 54 8.313 -9.001 -0.534 1.00 0.00 C ATOM 788 CG GLN A 54 7.106 -9.814 -0.974 1.00 0.00 C ATOM 789 CD GLN A 54 7.461 -11.246 -1.321 1.00 0.00 C ATOM 790 OE1 GLN A 54 7.854 -12.028 -0.454 1.00 0.00 O ATOM 791 NE2 GLN A 54 7.324 -11.598 -2.594 1.00 0.00 N ATOM 0 H GLN A 54 6.712 -7.760 0.874 1.00 0.00 H new ATOM 0 HA GLN A 54 8.367 -9.901 1.417 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.233 -7.995 -0.947 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.214 -9.448 -0.954 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.361 -9.811 -0.178 1.00 0.00 H new ATOM 0 HG3 GLN A 54 6.648 -9.337 -1.841 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.995 -10.917 -3.279 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.548 -12.549 -2.887 1.00 0.00 H new