USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 16 CYS SG : rot 34:sc= 0.1 USER MOD Set 1.2: A 34 CYS SG : rot -98:sc= 1.86 USER MOD Set 1.3: A 38 TYR OH : rot -120:sc= 0.3 USER MOD Set 1.4: A 43 CYS SG : rot -77:sc= 0.28! USER MOD Set 2.1: A 8 CYS SG : rot 142:sc= 1.04 USER MOD Set 2.2: A 15 TYR OH : rot 151:sc= -2.16! USER MOD Set 2.3: A 21 CYS SG : rot 23:sc= 1.52 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 134:sc= 0.474 (180deg=-0.614) USER MOD Single : A 14 HIS : no HD1:sc= -0.013 X(o=-0.013,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 141:sc= -1.93 (180deg=-2.92!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 87:sc= 1.16 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 25:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 0.217 12.833 -4.196 1.00 0.00 N ATOM 74 CA PHE A 5 -0.673 12.308 -3.121 1.00 0.00 C ATOM 75 C PHE A 5 0.135 12.056 -1.845 1.00 0.00 C ATOM 76 O PHE A 5 1.122 12.714 -1.584 1.00 0.00 O ATOM 77 CB PHE A 5 -1.230 10.997 -3.676 1.00 0.00 C ATOM 78 CG PHE A 5 -1.865 11.250 -5.021 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.117 11.872 -5.098 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.203 10.863 -6.193 1.00 0.00 C ATOM 81 CE1 PHE A 5 -3.707 12.107 -6.345 1.00 0.00 C ATOM 82 CE2 PHE A 5 -1.793 11.098 -7.441 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.046 11.720 -7.517 1.00 0.00 C ATOM 0 HA PHE A 5 -1.467 13.008 -2.859 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.431 10.262 -3.772 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.965 10.581 -2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.628 12.171 -4.194 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.237 10.383 -6.134 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.673 12.587 -6.403 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.282 10.800 -8.345 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.502 11.901 -8.479 1.00 0.00 H new ATOM 93 N SER A 6 -0.275 11.108 -1.046 1.00 0.00 N ATOM 94 CA SER A 6 0.473 10.817 0.211 1.00 0.00 C ATOM 95 C SER A 6 0.620 9.306 0.404 1.00 0.00 C ATOM 96 O SER A 6 -0.337 8.562 0.309 1.00 0.00 O ATOM 97 CB SER A 6 -0.379 11.420 1.327 1.00 0.00 C ATOM 98 OG SER A 6 -0.306 12.838 1.260 1.00 0.00 O ATOM 0 H SER A 6 -1.095 10.523 -1.209 1.00 0.00 H new ATOM 0 HA SER A 6 1.480 11.233 0.197 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.414 11.093 1.227 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.027 11.072 2.298 1.00 0.00 H new ATOM 0 HG SER A 6 -0.853 13.228 1.974 1.00 0.00 H new ATOM 104 N ARG A 7 1.811 8.845 0.672 1.00 0.00 N ATOM 105 CA ARG A 7 2.019 7.382 0.872 1.00 0.00 C ATOM 106 C ARG A 7 1.708 6.994 2.320 1.00 0.00 C ATOM 107 O ARG A 7 2.269 7.537 3.251 1.00 0.00 O ATOM 108 CB ARG A 7 3.498 7.146 0.560 1.00 0.00 C ATOM 109 CG ARG A 7 3.625 6.278 -0.692 1.00 0.00 C ATOM 110 CD ARG A 7 4.616 6.922 -1.664 1.00 0.00 C ATOM 111 NE ARG A 7 5.912 6.949 -0.931 1.00 0.00 N ATOM 112 CZ ARG A 7 6.894 6.177 -1.312 1.00 0.00 C ATOM 113 NH1 ARG A 7 6.809 4.885 -1.151 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.960 6.698 -1.854 1.00 0.00 N ATOM 0 H ARG A 7 2.650 9.418 0.761 1.00 0.00 H new ATOM 0 HA ARG A 7 1.367 6.783 0.237 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.005 8.099 0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.985 6.658 1.404 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.964 5.278 -0.421 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.652 6.166 -1.170 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.696 6.346 -2.586 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.299 7.927 -1.943 1.00 0.00 H new ATOM 0 HE ARG A 7 6.033 7.571 -0.131 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.975 4.478 -0.727 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.576 4.282 -1.449 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.026 7.708 -1.980 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.727 6.095 -2.152 1.00 0.00 H new ATOM 128 N CYS A 8 0.820 6.059 2.515 1.00 0.00 N ATOM 129 CA CYS A 8 0.475 5.637 3.905 1.00 0.00 C ATOM 130 C CYS A 8 1.749 5.283 4.680 1.00 0.00 C ATOM 131 O CYS A 8 2.566 4.515 4.211 1.00 0.00 O ATOM 132 CB CYS A 8 -0.409 4.403 3.733 1.00 0.00 C ATOM 133 SG CYS A 8 -2.111 4.810 4.199 1.00 0.00 S ATOM 0 H CYS A 8 0.318 5.569 1.775 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.029 6.425 4.465 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.376 4.060 2.699 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.037 3.587 4.352 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.937 4.207 3.397 1.00 0.00 H new ATOM 138 N PRO A 9 1.873 5.858 5.846 1.00 0.00 N ATOM 139 CA PRO A 9 3.060 5.600 6.698 1.00 0.00 C ATOM 140 C PRO A 9 2.986 4.196 7.305 1.00 0.00 C ATOM 141 O PRO A 9 1.923 3.626 7.451 1.00 0.00 O ATOM 142 CB PRO A 9 2.958 6.668 7.784 1.00 0.00 C ATOM 143 CG PRO A 9 1.506 7.019 7.850 1.00 0.00 C ATOM 144 CD PRO A 9 0.932 6.791 6.474 1.00 0.00 C ATOM 0 HA PRO A 9 4.001 5.645 6.149 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.317 6.292 8.742 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.564 7.540 7.537 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.994 6.402 8.588 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.374 8.057 8.155 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.072 6.371 6.525 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.859 7.723 5.913 1.00 0.00 H new ATOM 152 N LYS A 10 4.110 3.632 7.658 1.00 0.00 N ATOM 153 CA LYS A 10 4.101 2.265 8.255 1.00 0.00 C ATOM 154 C LYS A 10 3.274 2.257 9.543 1.00 0.00 C ATOM 155 O LYS A 10 2.752 1.239 9.951 1.00 0.00 O ATOM 156 CB LYS A 10 5.569 1.955 8.557 1.00 0.00 C ATOM 157 CG LYS A 10 6.234 1.365 7.312 1.00 0.00 C ATOM 158 CD LYS A 10 7.264 2.354 6.765 1.00 0.00 C ATOM 159 CE LYS A 10 7.736 1.891 5.385 1.00 0.00 C ATOM 160 NZ LYS A 10 8.869 0.962 5.659 1.00 0.00 N ATOM 0 H LYS A 10 5.032 4.057 7.559 1.00 0.00 H new ATOM 0 HA LYS A 10 3.657 1.525 7.588 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.088 2.863 8.863 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.640 1.252 9.387 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.717 0.420 7.559 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.482 1.150 6.553 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.826 3.350 6.696 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.112 2.425 7.446 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.936 1.389 4.842 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.056 2.735 4.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.247 0.601 4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.618 1.470 6.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.533 0.166 6.237 1.00 0.00 H new ATOM 174 N GLN A 11 3.149 3.386 10.187 1.00 0.00 N ATOM 175 CA GLN A 11 2.355 3.442 11.447 1.00 0.00 C ATOM 176 C GLN A 11 0.891 3.098 11.166 1.00 0.00 C ATOM 177 O GLN A 11 0.211 2.515 11.987 1.00 0.00 O ATOM 178 CB GLN A 11 2.483 4.888 11.931 1.00 0.00 C ATOM 179 CG GLN A 11 2.003 4.985 13.380 1.00 0.00 C ATOM 180 CD GLN A 11 2.951 5.887 14.173 1.00 0.00 C ATOM 181 OE1 GLN A 11 3.670 5.422 15.035 1.00 0.00 O ATOM 182 NE2 GLN A 11 2.985 7.166 13.915 1.00 0.00 N ATOM 0 H GLN A 11 3.562 4.271 9.895 1.00 0.00 H new ATOM 0 HA GLN A 11 2.711 2.729 12.191 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.520 5.217 11.857 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.893 5.549 11.296 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.990 5.386 13.413 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.967 3.993 13.830 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.381 7.557 13.191 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.615 7.775 14.437 1.00 0.00 H new ATOM 191 N TYR A 12 0.399 3.454 10.010 1.00 0.00 N ATOM 192 CA TYR A 12 -1.021 3.147 9.678 1.00 0.00 C ATOM 193 C TYR A 12 -1.095 1.960 8.714 1.00 0.00 C ATOM 194 O TYR A 12 -2.135 1.657 8.165 1.00 0.00 O ATOM 195 CB TYR A 12 -1.554 4.415 9.010 1.00 0.00 C ATOM 196 CG TYR A 12 -2.453 5.154 9.971 1.00 0.00 C ATOM 197 CD1 TYR A 12 -3.782 4.747 10.141 1.00 0.00 C ATOM 198 CD2 TYR A 12 -1.959 6.248 10.691 1.00 0.00 C ATOM 199 CE1 TYR A 12 -4.616 5.435 11.032 1.00 0.00 C ATOM 200 CE2 TYR A 12 -2.792 6.935 11.582 1.00 0.00 C ATOM 201 CZ TYR A 12 -4.120 6.528 11.753 1.00 0.00 C ATOM 202 OH TYR A 12 -4.943 7.205 12.631 1.00 0.00 O ATOM 0 H TYR A 12 0.919 3.944 9.282 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.602 2.875 10.559 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.725 5.054 8.707 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.105 4.158 8.106 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.164 3.903 9.586 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.934 6.562 10.559 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.641 5.122 11.163 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -2.410 7.779 12.137 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.443 7.936 13.050 1.00 0.00 H new ATOM 212 N LYS A 13 0.002 1.286 8.502 1.00 0.00 N ATOM 213 CA LYS A 13 -0.008 0.120 7.571 1.00 0.00 C ATOM 214 C LYS A 13 -0.334 -1.166 8.335 1.00 0.00 C ATOM 215 O LYS A 13 0.272 -2.198 8.123 1.00 0.00 O ATOM 216 CB LYS A 13 1.408 0.058 6.995 1.00 0.00 C ATOM 217 CG LYS A 13 1.339 -0.265 5.502 1.00 0.00 C ATOM 218 CD LYS A 13 2.578 0.295 4.799 1.00 0.00 C ATOM 219 CE LYS A 13 3.475 -0.861 4.350 1.00 0.00 C ATOM 220 NZ LYS A 13 4.198 -0.344 3.154 1.00 0.00 N ATOM 0 H LYS A 13 0.904 1.491 8.932 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.761 0.224 6.790 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.916 1.010 7.149 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.991 -0.702 7.516 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.281 -1.343 5.355 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.436 0.165 5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.281 0.895 3.939 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.125 0.954 5.473 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.171 -1.150 5.138 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.887 -1.745 4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.208 -0.580 3.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.805 -0.780 2.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.086 0.689 3.100 1.00 0.00 H new ATOM 234 N HIS A 14 -1.295 -1.118 9.215 1.00 0.00 N ATOM 235 CA HIS A 14 -1.651 -2.343 9.986 1.00 0.00 C ATOM 236 C HIS A 14 -2.651 -3.173 9.186 1.00 0.00 C ATOM 237 O HIS A 14 -2.885 -4.331 9.470 1.00 0.00 O ATOM 238 CB HIS A 14 -2.287 -1.830 11.278 1.00 0.00 C ATOM 239 CG HIS A 14 -1.209 -1.498 12.273 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.279 -1.896 13.599 1.00 0.00 N ATOM 241 CD2 HIS A 14 -0.031 -0.806 12.151 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.173 -1.444 14.217 1.00 0.00 C ATOM 243 NE2 HIS A 14 0.623 -0.773 13.379 1.00 0.00 N ATOM 0 H HIS A 14 -1.847 -0.289 9.433 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.789 -2.978 10.189 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.891 -0.946 11.072 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.957 -2.585 11.690 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.334 -0.355 11.240 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.045 -1.604 15.263 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.517 -0.332 13.593 1.00 0.00 H new ATOM 251 N TYR A 15 -3.221 -2.594 8.169 1.00 0.00 N ATOM 252 CA TYR A 15 -4.183 -3.355 7.326 1.00 0.00 C ATOM 253 C TYR A 15 -3.423 -4.032 6.181 1.00 0.00 C ATOM 254 O TYR A 15 -4.006 -4.675 5.331 1.00 0.00 O ATOM 255 CB TYR A 15 -5.167 -2.315 6.786 1.00 0.00 C ATOM 256 CG TYR A 15 -4.408 -1.162 6.175 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.641 -1.360 5.021 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.472 0.106 6.766 1.00 0.00 C ATOM 259 CE1 TYR A 15 -2.938 -0.288 4.457 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.769 1.176 6.203 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.002 0.980 5.049 1.00 0.00 C ATOM 262 OH TYR A 15 -2.308 2.036 4.496 1.00 0.00 O ATOM 0 H TYR A 15 -3.063 -1.627 7.884 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.703 -4.135 7.882 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.818 -2.770 6.040 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.808 -1.955 7.591 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.591 -2.338 4.566 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.064 0.258 7.656 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.347 -0.439 3.566 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.818 2.154 6.659 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.776 2.874 4.693 1.00 0.00 H new ATOM 272 N CYS A 16 -2.121 -3.892 6.153 1.00 0.00 N ATOM 273 CA CYS A 16 -1.328 -4.529 5.063 1.00 0.00 C ATOM 274 C CYS A 16 0.124 -4.720 5.510 1.00 0.00 C ATOM 275 O CYS A 16 0.783 -3.787 5.924 1.00 0.00 O ATOM 276 CB CYS A 16 -1.406 -3.548 3.893 1.00 0.00 C ATOM 277 SG CYS A 16 -2.780 -4.009 2.809 1.00 0.00 S ATOM 0 H CYS A 16 -1.577 -3.366 6.836 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.709 -5.514 4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.547 -2.533 4.264 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.470 -3.556 3.335 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.745 -4.512 3.521 1.00 0.00 H new ATOM 282 N ILE A 17 0.627 -5.922 5.431 1.00 0.00 N ATOM 283 CA ILE A 17 2.037 -6.166 5.854 1.00 0.00 C ATOM 284 C ILE A 17 3.004 -5.811 4.720 1.00 0.00 C ATOM 285 O ILE A 17 3.576 -4.740 4.695 1.00 0.00 O ATOM 286 CB ILE A 17 2.104 -7.659 6.172 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.186 -7.967 7.360 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.542 -8.043 6.527 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.724 -7.274 8.614 1.00 0.00 C ATOM 0 H ILE A 17 0.125 -6.743 5.093 1.00 0.00 H new ATOM 0 HA ILE A 17 2.321 -5.555 6.711 1.00 0.00 H new ATOM 0 HB ILE A 17 1.781 -8.231 5.302 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.173 -7.625 7.149 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.131 -9.044 7.522 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.589 -9.108 6.754 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.196 -7.822 5.684 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.867 -7.472 7.397 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.071 -7.493 9.459 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.729 -7.638 8.828 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.755 -6.197 8.449 1.00 0.00 H new ATOM 301 N LYS A 18 3.192 -6.699 3.781 1.00 0.00 N ATOM 302 CA LYS A 18 4.126 -6.398 2.655 1.00 0.00 C ATOM 303 C LYS A 18 3.372 -5.720 1.507 1.00 0.00 C ATOM 304 O LYS A 18 3.365 -6.190 0.386 1.00 0.00 O ATOM 305 CB LYS A 18 4.676 -7.756 2.213 1.00 0.00 C ATOM 306 CG LYS A 18 3.555 -8.600 1.607 1.00 0.00 C ATOM 307 CD LYS A 18 3.984 -10.067 1.569 1.00 0.00 C ATOM 308 CE LYS A 18 5.143 -10.232 0.584 1.00 0.00 C ATOM 309 NZ LYS A 18 6.373 -10.065 1.405 1.00 0.00 N ATOM 0 H LYS A 18 2.743 -7.614 3.743 1.00 0.00 H new ATOM 0 HA LYS A 18 4.924 -5.718 2.954 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.472 -7.615 1.482 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.114 -8.276 3.065 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.645 -8.492 2.196 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.326 -8.251 0.600 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.288 -10.394 2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.145 -10.695 1.269 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.118 -11.211 0.105 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.095 -9.487 -0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.097 -10.741 1.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.733 -9.095 1.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.149 -10.242 2.405 1.00 0.00 H new ATOM 323 N GLY A 19 2.738 -4.611 1.778 1.00 0.00 N ATOM 324 CA GLY A 19 1.988 -3.902 0.705 1.00 0.00 C ATOM 325 C GLY A 19 2.004 -2.396 0.976 1.00 0.00 C ATOM 326 O GLY A 19 2.231 -1.956 2.085 1.00 0.00 O ATOM 0 H GLY A 19 2.708 -4.167 2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.437 -4.112 -0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.961 -4.264 0.666 1.00 0.00 H new ATOM 330 N ARG A 20 1.756 -1.604 -0.031 1.00 0.00 N ATOM 331 CA ARG A 20 1.748 -0.125 0.162 1.00 0.00 C ATOM 332 C ARG A 20 0.349 0.425 -0.125 1.00 0.00 C ATOM 333 O ARG A 20 -0.314 0.002 -1.048 1.00 0.00 O ATOM 334 CB ARG A 20 2.760 0.415 -0.849 1.00 0.00 C ATOM 335 CG ARG A 20 2.179 0.312 -2.260 1.00 0.00 C ATOM 336 CD ARG A 20 3.111 1.016 -3.248 1.00 0.00 C ATOM 337 NE ARG A 20 2.744 0.467 -4.583 1.00 0.00 N ATOM 338 CZ ARG A 20 3.577 0.569 -5.581 1.00 0.00 C ATOM 339 NH1 ARG A 20 4.817 0.191 -5.438 1.00 0.00 N ATOM 340 NH2 ARG A 20 3.169 1.053 -6.722 1.00 0.00 N ATOM 0 H ARG A 20 1.558 -1.917 -0.981 1.00 0.00 H new ATOM 0 HA ARG A 20 2.005 0.166 1.181 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.001 1.453 -0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.690 -0.150 -0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.059 -0.735 -2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.189 0.766 -2.291 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.977 2.097 -3.215 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.157 0.818 -3.014 1.00 0.00 H new ATOM 0 HE ARG A 20 1.841 0.011 -4.717 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.136 -0.185 -4.545 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.468 0.271 -6.219 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.200 1.351 -6.832 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.819 1.133 -7.504 1.00 0.00 H new ATOM 354 N CYS A 21 -0.110 1.356 0.665 1.00 0.00 N ATOM 355 CA CYS A 21 -1.473 1.915 0.437 1.00 0.00 C ATOM 356 C CYS A 21 -1.395 3.391 0.034 1.00 0.00 C ATOM 357 O CYS A 21 -0.675 4.171 0.623 1.00 0.00 O ATOM 358 CB CYS A 21 -2.182 1.765 1.782 1.00 0.00 C ATOM 359 SG CYS A 21 -3.720 2.717 1.769 1.00 0.00 S ATOM 0 H CYS A 21 0.397 1.753 1.456 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.997 1.402 -0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.395 0.714 1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.534 2.113 2.586 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.106 2.901 0.541 1.00 0.00 H new ATOM 364 N ARG A 22 -2.145 3.779 -0.962 1.00 0.00 N ATOM 365 CA ARG A 22 -2.130 5.204 -1.400 1.00 0.00 C ATOM 366 C ARG A 22 -3.318 5.948 -0.783 1.00 0.00 C ATOM 367 O ARG A 22 -4.457 5.555 -0.942 1.00 0.00 O ATOM 368 CB ARG A 22 -2.260 5.152 -2.923 1.00 0.00 C ATOM 369 CG ARG A 22 -2.037 6.550 -3.504 1.00 0.00 C ATOM 370 CD ARG A 22 -1.627 6.434 -4.974 1.00 0.00 C ATOM 371 NE ARG A 22 -2.827 5.882 -5.663 1.00 0.00 N ATOM 372 CZ ARG A 22 -3.969 6.509 -5.588 1.00 0.00 C ATOM 373 NH1 ARG A 22 -4.046 7.769 -5.918 1.00 0.00 N ATOM 374 NH2 ARG A 22 -5.035 5.875 -5.182 1.00 0.00 N ATOM 0 H ARG A 22 -2.768 3.170 -1.492 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.226 5.727 -1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.532 4.455 -3.337 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.248 4.784 -3.202 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.948 7.142 -3.415 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.263 7.070 -2.940 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.347 7.404 -5.384 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.765 5.777 -5.093 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.756 5.014 -6.194 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.213 8.265 -6.235 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.939 8.258 -5.859 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.975 4.890 -4.924 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.928 6.364 -5.123 1.00 0.00 H new ATOM 388 N PHE A 23 -3.064 7.013 -0.075 1.00 0.00 N ATOM 389 CA PHE A 23 -4.184 7.769 0.557 1.00 0.00 C ATOM 390 C PHE A 23 -4.343 9.143 -0.099 1.00 0.00 C ATOM 391 O PHE A 23 -3.512 10.015 0.057 1.00 0.00 O ATOM 392 CB PHE A 23 -3.774 7.925 2.022 1.00 0.00 C ATOM 393 CG PHE A 23 -5.010 8.011 2.885 1.00 0.00 C ATOM 394 CD1 PHE A 23 -5.927 9.051 2.695 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.237 7.049 3.877 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.072 9.129 3.497 1.00 0.00 C ATOM 397 CE2 PHE A 23 -6.381 7.128 4.679 1.00 0.00 C ATOM 398 CZ PHE A 23 -7.299 8.168 4.489 1.00 0.00 C ATOM 0 H PHE A 23 -2.132 7.393 0.094 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.139 7.255 0.447 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.160 7.079 2.331 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.167 8.822 2.147 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.752 9.793 1.930 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.529 6.246 4.023 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.780 9.931 3.350 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.556 6.387 5.445 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.182 8.229 5.108 1.00 0.00 H new ATOM 408 N VAL A 24 -5.410 9.348 -0.825 1.00 0.00 N ATOM 409 CA VAL A 24 -5.618 10.673 -1.478 1.00 0.00 C ATOM 410 C VAL A 24 -6.397 11.599 -0.542 1.00 0.00 C ATOM 411 O VAL A 24 -7.489 11.280 -0.105 1.00 0.00 O ATOM 412 CB VAL A 24 -6.429 10.381 -2.738 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.455 11.626 -3.626 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.786 9.222 -3.502 1.00 0.00 C ATOM 0 H VAL A 24 -6.143 8.659 -0.993 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.676 11.169 -1.712 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.448 10.111 -2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.034 11.419 -4.526 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.914 12.452 -3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.436 11.896 -3.904 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.365 9.013 -4.402 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.767 9.491 -3.780 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.767 8.335 -2.869 1.00 0.00 H new ATOM 424 N VAL A 25 -5.841 12.741 -0.229 1.00 0.00 N ATOM 425 CA VAL A 25 -6.541 13.692 0.682 1.00 0.00 C ATOM 426 C VAL A 25 -7.552 14.535 -0.101 1.00 0.00 C ATOM 427 O VAL A 25 -8.725 14.558 0.215 1.00 0.00 O ATOM 428 CB VAL A 25 -5.436 14.580 1.255 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.059 15.663 2.138 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.482 13.727 2.095 1.00 0.00 C ATOM 0 H VAL A 25 -4.931 13.055 -0.566 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.098 13.176 1.464 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.885 15.047 0.439 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.272 16.296 2.547 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.741 16.270 1.543 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.609 15.195 2.955 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.694 14.359 2.504 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.034 13.261 2.911 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.038 12.953 1.468 1.00 0.00 H new ATOM 440 N ALA A 26 -7.107 15.228 -1.121 1.00 0.00 N ATOM 441 CA ALA A 26 -8.048 16.066 -1.924 1.00 0.00 C ATOM 442 C ALA A 26 -9.364 15.312 -2.126 1.00 0.00 C ATOM 443 O ALA A 26 -10.424 15.896 -2.230 1.00 0.00 O ATOM 444 CB ALA A 26 -7.343 16.288 -3.263 1.00 0.00 C ATOM 0 H ALA A 26 -6.135 15.249 -1.431 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.288 17.010 -1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.974 16.897 -3.910 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.395 16.799 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.157 15.326 -3.740 1.00 0.00 H new ATOM 450 N GLU A 27 -9.293 14.012 -2.161 1.00 0.00 N ATOM 451 CA GLU A 27 -10.521 13.191 -2.332 1.00 0.00 C ATOM 452 C GLU A 27 -10.412 11.945 -1.452 1.00 0.00 C ATOM 453 O GLU A 27 -9.793 10.971 -1.825 1.00 0.00 O ATOM 454 CB GLU A 27 -10.551 12.809 -3.813 1.00 0.00 C ATOM 455 CG GLU A 27 -11.684 13.563 -4.512 1.00 0.00 C ATOM 456 CD GLU A 27 -11.980 12.906 -5.861 1.00 0.00 C ATOM 457 OE1 GLU A 27 -12.026 11.688 -5.907 1.00 0.00 O ATOM 458 OE2 GLU A 27 -12.156 13.631 -6.826 1.00 0.00 O ATOM 0 H GLU A 27 -8.428 13.478 -2.078 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.429 13.721 -2.045 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.597 13.050 -4.281 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.696 11.734 -3.919 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.578 13.556 -3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.405 14.607 -4.658 1.00 0.00 H new ATOM 465 N GLN A 28 -10.992 11.989 -0.278 1.00 0.00 N ATOM 466 CA GLN A 28 -10.919 10.825 0.659 1.00 0.00 C ATOM 467 C GLN A 28 -10.905 9.498 -0.103 1.00 0.00 C ATOM 468 O GLN A 28 -11.938 8.922 -0.384 1.00 0.00 O ATOM 469 CB GLN A 28 -12.180 10.933 1.517 1.00 0.00 C ATOM 470 CG GLN A 28 -11.908 11.848 2.712 1.00 0.00 C ATOM 471 CD GLN A 28 -12.181 11.088 4.011 1.00 0.00 C ATOM 472 OE1 GLN A 28 -13.303 11.041 4.475 1.00 0.00 O ATOM 473 NE2 GLN A 28 -11.197 10.486 4.620 1.00 0.00 N ATOM 0 H GLN A 28 -11.518 12.789 0.074 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.006 10.845 1.254 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -13.004 11.328 0.923 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.482 9.945 1.864 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.874 12.193 2.691 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.541 12.734 2.657 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.255 10.526 4.230 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.369 9.976 5.486 1.00 0.00 H new ATOM 482 N THR A 29 -9.742 9.008 -0.436 1.00 0.00 N ATOM 483 CA THR A 29 -9.666 7.715 -1.177 1.00 0.00 C ATOM 484 C THR A 29 -8.495 6.875 -0.661 1.00 0.00 C ATOM 485 O THR A 29 -7.423 6.883 -1.233 1.00 0.00 O ATOM 486 CB THR A 29 -9.447 8.102 -2.640 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.531 8.909 -3.081 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.368 6.838 -3.496 1.00 0.00 C ATOM 0 H THR A 29 -8.844 9.445 -0.228 1.00 0.00 H new ATOM 0 HA THR A 29 -10.567 7.115 -1.048 1.00 0.00 H new ATOM 0 HB THR A 29 -8.516 8.661 -2.734 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.346 9.848 -2.872 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.212 7.114 -4.539 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.537 6.220 -3.156 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.298 6.278 -3.404 1.00 0.00 H new ATOM 496 N PRO A 30 -8.748 6.177 0.412 1.00 0.00 N ATOM 497 CA PRO A 30 -7.715 5.315 1.025 1.00 0.00 C ATOM 498 C PRO A 30 -7.647 3.966 0.302 1.00 0.00 C ATOM 499 O PRO A 30 -8.242 2.995 0.726 1.00 0.00 O ATOM 500 CB PRO A 30 -8.210 5.136 2.455 1.00 0.00 C ATOM 501 CG PRO A 30 -9.695 5.338 2.396 1.00 0.00 C ATOM 502 CD PRO A 30 -10.011 6.133 1.151 1.00 0.00 C ATOM 0 HA PRO A 30 -6.713 5.740 0.972 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.964 4.144 2.834 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.743 5.858 3.125 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.209 4.377 2.375 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.043 5.866 3.284 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.797 5.657 0.565 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.361 7.135 1.398 1.00 0.00 H new ATOM 510 N SER A 31 -6.926 3.895 -0.783 1.00 0.00 N ATOM 511 CA SER A 31 -6.823 2.605 -1.526 1.00 0.00 C ATOM 512 C SER A 31 -5.642 1.785 -1.000 1.00 0.00 C ATOM 513 O SER A 31 -4.556 2.296 -0.809 1.00 0.00 O ATOM 514 CB SER A 31 -6.596 3.002 -2.984 1.00 0.00 C ATOM 515 OG SER A 31 -6.613 1.836 -3.797 1.00 0.00 O ATOM 0 H SER A 31 -6.404 4.672 -1.188 1.00 0.00 H new ATOM 0 HA SER A 31 -7.714 1.989 -1.408 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.371 3.697 -3.308 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.641 3.518 -3.088 1.00 0.00 H new ATOM 0 HG SER A 31 -6.469 2.088 -4.733 1.00 0.00 H new ATOM 521 N CYS A 32 -5.845 0.518 -0.763 1.00 0.00 N ATOM 522 CA CYS A 32 -4.733 -0.332 -0.245 1.00 0.00 C ATOM 523 C CYS A 32 -4.134 -1.173 -1.375 1.00 0.00 C ATOM 524 O CYS A 32 -4.841 -1.803 -2.137 1.00 0.00 O ATOM 525 CB CYS A 32 -5.380 -1.233 0.808 1.00 0.00 C ATOM 526 SG CYS A 32 -6.546 -2.360 0.003 1.00 0.00 S ATOM 0 H CYS A 32 -6.732 0.034 -0.905 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.920 0.264 0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.614 -1.801 1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.898 -0.627 1.552 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.196 -2.534 -1.237 1.00 0.00 H new ATOM 531 N VAL A 33 -2.835 -1.191 -1.484 1.00 0.00 N ATOM 532 CA VAL A 33 -2.184 -1.996 -2.560 1.00 0.00 C ATOM 533 C VAL A 33 -1.133 -2.925 -1.948 1.00 0.00 C ATOM 534 O VAL A 33 -0.554 -2.631 -0.921 1.00 0.00 O ATOM 535 CB VAL A 33 -1.524 -0.970 -3.485 1.00 0.00 C ATOM 536 CG1 VAL A 33 -1.189 -1.632 -4.822 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.483 0.199 -3.723 1.00 0.00 C ATOM 0 H VAL A 33 -2.194 -0.683 -0.875 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.895 -2.624 -3.098 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.610 -0.600 -3.021 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.719 -0.902 -5.482 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.505 -2.464 -4.655 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.104 -2.002 -5.284 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.011 0.928 -4.382 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.398 -0.170 -4.186 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.723 0.672 -2.771 1.00 0.00 H new ATOM 547 N CYS A 34 -0.883 -4.048 -2.564 1.00 0.00 N ATOM 548 CA CYS A 34 0.129 -4.991 -2.004 1.00 0.00 C ATOM 549 C CYS A 34 1.215 -5.286 -3.042 1.00 0.00 C ATOM 550 O CYS A 34 1.039 -5.061 -4.222 1.00 0.00 O ATOM 551 CB CYS A 34 -0.654 -6.262 -1.674 1.00 0.00 C ATOM 552 SG CYS A 34 -2.157 -5.829 -0.763 1.00 0.00 S ATOM 0 H CYS A 34 -1.333 -4.353 -3.427 1.00 0.00 H new ATOM 0 HA CYS A 34 0.632 -4.581 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.912 -6.791 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.038 -6.937 -1.080 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.954 -5.990 0.511 1.00 0.00 H new ATOM 557 N ASP A 35 2.340 -5.789 -2.608 1.00 0.00 N ATOM 558 CA ASP A 35 3.437 -6.100 -3.570 1.00 0.00 C ATOM 559 C ASP A 35 2.943 -7.081 -4.636 1.00 0.00 C ATOM 560 O ASP A 35 2.511 -8.175 -4.334 1.00 0.00 O ATOM 561 CB ASP A 35 4.538 -6.739 -2.722 1.00 0.00 C ATOM 562 CG ASP A 35 5.613 -5.697 -2.409 1.00 0.00 C ATOM 563 OD1 ASP A 35 6.388 -5.388 -3.299 1.00 0.00 O ATOM 564 OD2 ASP A 35 5.645 -5.227 -1.283 1.00 0.00 O ATOM 0 H ASP A 35 2.546 -5.998 -1.631 1.00 0.00 H new ATOM 0 HA ASP A 35 3.790 -5.212 -4.095 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.117 -7.131 -1.796 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.978 -7.582 -3.254 1.00 0.00 H new ATOM 569 N GLU A 36 3.003 -6.700 -5.883 1.00 0.00 N ATOM 570 CA GLU A 36 2.535 -7.616 -6.964 1.00 0.00 C ATOM 571 C GLU A 36 3.055 -9.034 -6.716 1.00 0.00 C ATOM 572 O GLU A 36 2.363 -10.008 -6.938 1.00 0.00 O ATOM 573 CB GLU A 36 3.130 -7.045 -8.252 1.00 0.00 C ATOM 574 CG GLU A 36 2.342 -5.806 -8.676 1.00 0.00 C ATOM 575 CD GLU A 36 2.985 -4.557 -8.069 1.00 0.00 C ATOM 576 OE1 GLU A 36 4.199 -4.455 -8.124 1.00 0.00 O ATOM 577 OE2 GLU A 36 2.251 -3.725 -7.559 1.00 0.00 O ATOM 0 H GLU A 36 3.355 -5.797 -6.200 1.00 0.00 H new ATOM 0 HA GLU A 36 1.448 -7.679 -7.010 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.178 -6.787 -8.097 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.100 -7.795 -9.042 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.326 -5.727 -9.763 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.306 -5.891 -8.347 1.00 0.00 H new ATOM 584 N GLY A 37 4.270 -9.158 -6.257 1.00 0.00 N ATOM 585 CA GLY A 37 4.834 -10.513 -5.995 1.00 0.00 C ATOM 586 C GLY A 37 4.524 -10.927 -4.556 1.00 0.00 C ATOM 587 O GLY A 37 5.378 -11.414 -3.842 1.00 0.00 O ATOM 0 H GLY A 37 4.897 -8.380 -6.052 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.409 -11.236 -6.692 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.912 -10.508 -6.159 1.00 0.00 H new ATOM 591 N TYR A 38 3.308 -10.739 -4.124 1.00 0.00 N ATOM 592 CA TYR A 38 2.947 -11.125 -2.730 1.00 0.00 C ATOM 593 C TYR A 38 1.756 -12.092 -2.740 1.00 0.00 C ATOM 594 O TYR A 38 1.059 -12.225 -3.727 1.00 0.00 O ATOM 595 CB TYR A 38 2.604 -9.800 -2.025 1.00 0.00 C ATOM 596 CG TYR A 38 1.117 -9.520 -2.085 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.455 -9.473 -3.318 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.401 -9.309 -0.900 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.920 -9.214 -3.365 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.974 -9.051 -0.947 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.634 -9.003 -2.180 1.00 0.00 C ATOM 602 OH TYR A 38 -2.991 -8.749 -2.227 1.00 0.00 O ATOM 0 H TYR A 38 2.550 -10.336 -4.674 1.00 0.00 H new ATOM 0 HA TYR A 38 3.754 -11.646 -2.215 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.927 -9.843 -0.985 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.151 -8.982 -2.495 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.005 -9.637 -4.233 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.911 -9.345 0.052 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.430 -9.177 -4.316 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.525 -8.889 -0.032 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.174 -7.875 -1.823 1.00 0.00 H new ATOM 612 N ILE A 39 1.521 -12.769 -1.650 1.00 0.00 N ATOM 613 CA ILE A 39 0.379 -13.726 -1.598 1.00 0.00 C ATOM 614 C ILE A 39 -0.360 -13.595 -0.263 1.00 0.00 C ATOM 615 O ILE A 39 0.168 -13.080 0.703 1.00 0.00 O ATOM 616 CB ILE A 39 1.019 -15.108 -1.727 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.438 -15.339 -3.180 1.00 0.00 C ATOM 618 CG2 ILE A 39 0.012 -16.180 -1.309 1.00 0.00 C ATOM 619 CD1 ILE A 39 1.853 -16.800 -3.368 1.00 0.00 C ATOM 0 H ILE A 39 2.070 -12.701 -0.793 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.354 -13.542 -2.383 1.00 0.00 H new ATOM 0 HB ILE A 39 1.895 -15.165 -1.081 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.613 -15.095 -3.850 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.266 -14.679 -3.440 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.470 -17.165 -1.401 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.287 -16.015 -0.274 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.866 -16.126 -1.953 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.151 -16.963 -4.404 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.691 -17.028 -2.709 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.013 -17.451 -3.126 1.00 0.00 H new ATOM 631 N GLY A 40 -1.580 -14.056 -0.203 1.00 0.00 N ATOM 632 CA GLY A 40 -2.351 -13.957 1.069 1.00 0.00 C ATOM 633 C GLY A 40 -3.276 -12.740 1.010 1.00 0.00 C ATOM 634 O GLY A 40 -3.149 -11.893 0.149 1.00 0.00 O ATOM 0 H GLY A 40 -2.075 -14.496 -0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.935 -14.864 1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.669 -13.868 1.914 1.00 0.00 H new ATOM 638 N ALA A 41 -4.207 -12.647 1.920 1.00 0.00 N ATOM 639 CA ALA A 41 -5.139 -11.483 1.916 1.00 0.00 C ATOM 640 C ALA A 41 -4.547 -10.331 2.735 1.00 0.00 C ATOM 641 O ALA A 41 -4.708 -9.174 2.404 1.00 0.00 O ATOM 642 CB ALA A 41 -6.423 -12.000 2.565 1.00 0.00 C ATOM 0 H ALA A 41 -4.363 -13.326 2.665 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.318 -11.100 0.911 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.161 -11.199 2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.817 -12.832 1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.208 -12.338 3.578 1.00 0.00 H new ATOM 648 N ARG A 42 -3.860 -10.641 3.801 1.00 0.00 N ATOM 649 CA ARG A 42 -3.256 -9.565 4.639 1.00 0.00 C ATOM 650 C ARG A 42 -1.830 -9.270 4.170 1.00 0.00 C ATOM 651 O ARG A 42 -1.104 -8.519 4.792 1.00 0.00 O ATOM 652 CB ARG A 42 -3.249 -10.127 6.061 1.00 0.00 C ATOM 653 CG ARG A 42 -4.083 -9.224 6.972 1.00 0.00 C ATOM 654 CD ARG A 42 -3.235 -8.781 8.167 1.00 0.00 C ATOM 655 NE ARG A 42 -3.637 -7.371 8.423 1.00 0.00 N ATOM 656 CZ ARG A 42 -4.387 -7.083 9.451 1.00 0.00 C ATOM 657 NH1 ARG A 42 -4.112 -7.591 10.621 1.00 0.00 N ATOM 658 NH2 ARG A 42 -5.411 -6.286 9.308 1.00 0.00 N ATOM 0 H ARG A 42 -3.691 -11.592 4.128 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.811 -8.629 4.575 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.654 -11.139 6.065 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.226 -10.191 6.433 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.432 -8.353 6.417 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.968 -9.757 7.318 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.422 -9.409 9.038 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.171 -8.854 7.944 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.326 -6.630 7.795 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.311 -8.213 10.732 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.698 -7.366 11.425 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.624 -5.889 8.393 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.998 -6.060 10.111 1.00 0.00 H new ATOM 672 N CYS A 43 -1.425 -9.857 3.076 1.00 0.00 N ATOM 673 CA CYS A 43 -0.044 -9.619 2.556 1.00 0.00 C ATOM 674 C CYS A 43 0.988 -10.260 3.487 1.00 0.00 C ATOM 675 O CYS A 43 1.995 -9.665 3.816 1.00 0.00 O ATOM 676 CB CYS A 43 0.133 -8.095 2.527 1.00 0.00 C ATOM 677 SG CYS A 43 -1.377 -7.304 1.909 1.00 0.00 S ATOM 0 H CYS A 43 -1.992 -10.494 2.517 1.00 0.00 H new ATOM 0 HA CYS A 43 0.098 -10.057 1.568 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.361 -7.729 3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.978 -7.831 1.891 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.431 -7.424 0.616 1.00 0.00 H new ATOM 682 N GLU A 44 0.746 -11.469 3.914 1.00 0.00 N ATOM 683 CA GLU A 44 1.712 -12.146 4.825 1.00 0.00 C ATOM 684 C GLU A 44 2.588 -13.126 4.039 1.00 0.00 C ATOM 685 O GLU A 44 3.696 -13.435 4.433 1.00 0.00 O ATOM 686 CB GLU A 44 0.845 -12.896 5.837 1.00 0.00 C ATOM 687 CG GLU A 44 1.736 -13.758 6.732 1.00 0.00 C ATOM 688 CD GLU A 44 2.246 -12.919 7.906 1.00 0.00 C ATOM 689 OE1 GLU A 44 1.662 -11.879 8.163 1.00 0.00 O ATOM 690 OE2 GLU A 44 3.211 -13.331 8.527 1.00 0.00 O ATOM 0 H GLU A 44 -0.079 -12.017 3.671 1.00 0.00 H new ATOM 0 HA GLU A 44 2.385 -11.438 5.309 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.279 -12.188 6.443 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.119 -13.522 5.317 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.176 -14.617 7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.576 -14.149 6.158 1.00 0.00 H new ATOM 697 N ARG A 45 2.102 -13.620 2.933 1.00 0.00 N ATOM 698 CA ARG A 45 2.911 -14.581 2.128 1.00 0.00 C ATOM 699 C ARG A 45 3.720 -13.833 1.064 1.00 0.00 C ATOM 700 O ARG A 45 3.446 -12.691 0.753 1.00 0.00 O ATOM 701 CB ARG A 45 1.890 -15.509 1.471 1.00 0.00 C ATOM 702 CG ARG A 45 1.467 -16.590 2.468 1.00 0.00 C ATOM 703 CD ARG A 45 2.626 -17.564 2.686 1.00 0.00 C ATOM 704 NE ARG A 45 1.987 -18.905 2.784 1.00 0.00 N ATOM 705 CZ ARG A 45 2.508 -19.821 3.552 1.00 0.00 C ATOM 706 NH1 ARG A 45 3.484 -20.566 3.109 1.00 0.00 N ATOM 707 NH2 ARG A 45 2.055 -19.991 4.764 1.00 0.00 N ATOM 0 H ARG A 45 1.182 -13.401 2.552 1.00 0.00 H new ATOM 0 HA ARG A 45 3.625 -15.131 2.741 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.020 -14.938 1.146 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.320 -15.968 0.581 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.178 -16.134 3.415 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.594 -17.125 2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.336 -17.524 1.860 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.179 -17.323 3.594 1.00 0.00 H new ATOM 0 HE ARG A 45 1.142 -19.107 2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.839 -20.432 2.162 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.892 -21.283 3.710 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.294 -19.407 5.110 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.462 -20.707 5.365 1.00 0.00 H new ATOM 721 N VAL A 46 4.712 -14.468 0.504 1.00 0.00 N ATOM 722 CA VAL A 46 5.537 -13.792 -0.539 1.00 0.00 C ATOM 723 C VAL A 46 5.906 -14.781 -1.647 1.00 0.00 C ATOM 724 O VAL A 46 6.097 -15.956 -1.406 1.00 0.00 O ATOM 725 CB VAL A 46 6.790 -13.318 0.198 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.374 -14.476 1.009 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.828 -12.836 -0.819 1.00 0.00 C ATOM 0 H VAL A 46 4.988 -15.425 0.723 1.00 0.00 H new ATOM 0 HA VAL A 46 5.007 -12.968 -1.016 1.00 0.00 H new ATOM 0 HB VAL A 46 6.529 -12.499 0.868 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.267 -14.138 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.636 -14.822 1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.635 -15.295 0.338 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.722 -12.498 -0.294 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.089 -13.655 -1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.414 -12.011 -1.399 1.00 0.00 H new