USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 188 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 13 CYS SG : rot 161:sc= 0.824 USER MOD Set 1.2: A 15 CYS SG : rot -151:sc= 0.245 USER MOD Set 1.3: A 16 CYS SG : rot -48:sc= -0.936 USER MOD Set 1.4: A 29 HIS : no HD1:sc= 0.565 K(o=-0.29,f=-6.1!) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -0.988 K(o=-0.29,f=-2.8!) USER MOD Single : A 9 LYS NZ :NH3+ 154:sc= -0.281 (180deg=-1.16) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.7! K(o=-1.7!,f=-0.61) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.117 -11.529 -4.083 1.00 0.00 N ATOM 82 CA LYS A 9 4.698 -10.228 -3.574 1.00 0.00 C ATOM 83 C LYS A 9 5.102 -10.059 -2.113 1.00 0.00 C ATOM 84 O LYS A 9 4.272 -10.111 -1.205 1.00 0.00 O ATOM 85 CB LYS A 9 3.183 -10.066 -3.718 1.00 0.00 C ATOM 86 CG LYS A 9 2.738 -9.739 -5.132 1.00 0.00 C ATOM 87 CD LYS A 9 2.614 -10.992 -5.982 1.00 0.00 C ATOM 88 CE LYS A 9 2.785 -10.682 -7.462 1.00 0.00 C ATOM 89 NZ LYS A 9 4.092 -10.026 -7.744 1.00 0.00 N ATOM 0 HA LYS A 9 5.197 -9.457 -4.161 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.696 -10.986 -3.396 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.845 -9.275 -3.048 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.779 -9.222 -5.102 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.453 -9.057 -5.591 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.365 -11.719 -5.672 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.639 -11.451 -5.816 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.710 -11.605 -8.037 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.974 -10.033 -7.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.373 -10.221 -8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.002 -8.999 -7.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.815 -10.399 -7.096 1.00 0.00 H new ATOM 103 N PRO A 10 6.406 -9.851 -1.879 1.00 0.00 N ATOM 104 CA PRO A 10 6.948 -9.668 -0.529 1.00 0.00 C ATOM 105 C PRO A 10 6.524 -8.341 0.091 1.00 0.00 C ATOM 106 O PRO A 10 6.813 -8.069 1.257 1.00 0.00 O ATOM 107 CB PRO A 10 8.463 -9.696 -0.749 1.00 0.00 C ATOM 108 CG PRO A 10 8.648 -9.264 -2.162 1.00 0.00 C ATOM 109 CD PRO A 10 7.451 -9.777 -2.913 1.00 0.00 C ATOM 0 HA PRO A 10 6.589 -10.431 0.162 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.976 -9.025 -0.060 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.869 -10.694 -0.584 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.717 -8.178 -2.232 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.571 -9.669 -2.576 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.167 -9.106 -3.724 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.644 -10.752 -3.359 1.00 0.00 H new ATOM 117 N PHE A 11 5.838 -7.518 -0.695 1.00 0.00 N ATOM 118 CA PHE A 11 5.375 -6.219 -0.223 1.00 0.00 C ATOM 119 C PHE A 11 3.852 -6.185 -0.131 1.00 0.00 C ATOM 120 O PHE A 11 3.155 -6.384 -1.125 1.00 0.00 O ATOM 121 CB PHE A 11 5.866 -5.109 -1.154 1.00 0.00 C ATOM 122 CG PHE A 11 7.361 -5.058 -1.290 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.011 -5.839 -2.232 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.116 -4.231 -0.475 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.386 -5.795 -2.361 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.492 -4.182 -0.599 1.00 0.00 C ATOM 127 CZ PHE A 11 10.128 -4.966 -1.542 1.00 0.00 C ATOM 0 H PHE A 11 5.591 -7.728 -1.662 1.00 0.00 H new ATOM 0 HA PHE A 11 5.785 -6.055 0.773 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.424 -5.251 -2.140 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.510 -4.149 -0.781 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.436 -6.490 -2.873 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.624 -3.618 0.266 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.880 -6.408 -3.101 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.069 -3.531 0.041 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.203 -4.931 -1.639 1.00 0.00 H new ATOM 137 N GLY A 12 3.342 -5.931 1.071 1.00 0.00 N ATOM 138 CA GLY A 12 1.906 -5.876 1.271 1.00 0.00 C ATOM 139 C GLY A 12 1.466 -4.603 1.967 1.00 0.00 C ATOM 140 O GLY A 12 1.984 -4.257 3.029 1.00 0.00 O ATOM 0 H GLY A 12 3.898 -5.762 1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.405 -5.951 0.306 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.591 -6.737 1.861 1.00 0.00 H new ATOM 144 N CYS A 13 0.509 -3.903 1.367 1.00 0.00 N ATOM 145 CA CYS A 13 0.000 -2.660 1.934 1.00 0.00 C ATOM 146 C CYS A 13 -0.412 -2.855 3.390 1.00 0.00 C ATOM 147 O CYS A 13 -0.679 -3.975 3.826 1.00 0.00 O ATOM 148 CB CYS A 13 -1.191 -2.153 1.119 1.00 0.00 C ATOM 149 SG CYS A 13 -1.834 -0.539 1.667 1.00 0.00 S ATOM 0 H CYS A 13 0.070 -4.176 0.488 1.00 0.00 H new ATOM 0 HA CYS A 13 0.799 -1.919 1.897 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.896 -2.078 0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.993 -2.889 1.172 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.541 -0.007 0.714 1.00 0.00 H new ATOM 154 N SER A 14 -0.462 -1.757 4.138 1.00 0.00 N ATOM 155 CA SER A 14 -0.838 -1.807 5.546 1.00 0.00 C ATOM 156 C SER A 14 -2.326 -1.518 5.721 1.00 0.00 C ATOM 157 O SER A 14 -2.985 -2.098 6.584 1.00 0.00 O ATOM 158 CB SER A 14 -0.013 -0.802 6.352 1.00 0.00 C ATOM 159 OG SER A 14 -0.062 -1.096 7.737 1.00 0.00 O ATOM 0 H SER A 14 -0.247 -0.822 3.792 1.00 0.00 H new ATOM 0 HA SER A 14 -0.635 -2.812 5.916 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.022 -0.819 6.010 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.390 0.206 6.177 1.00 0.00 H new ATOM 0 HG SER A 14 0.474 -0.440 8.230 1.00 0.00 H new ATOM 165 N CYS A 15 -2.847 -0.617 4.896 1.00 0.00 N ATOM 166 CA CYS A 15 -4.257 -0.248 4.959 1.00 0.00 C ATOM 167 C CYS A 15 -5.136 -1.360 4.395 1.00 0.00 C ATOM 168 O CYS A 15 -6.168 -1.703 4.972 1.00 0.00 O ATOM 169 CB CYS A 15 -4.501 1.051 4.190 1.00 0.00 C ATOM 170 SG CYS A 15 -5.955 1.974 4.742 1.00 0.00 S ATOM 0 H CYS A 15 -2.315 -0.129 4.176 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.521 -0.097 6.006 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.622 1.688 4.286 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.612 0.818 3.131 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.444 2.650 3.745 1.00 0.00 H new ATOM 176 N CYS A 16 -4.720 -1.919 3.264 1.00 0.00 N ATOM 177 CA CYS A 16 -5.469 -2.991 2.620 1.00 0.00 C ATOM 178 C CYS A 16 -4.681 -4.298 2.647 1.00 0.00 C ATOM 179 O CYS A 16 -3.608 -4.374 3.244 1.00 0.00 O ATOM 180 CB CYS A 16 -5.800 -2.613 1.175 1.00 0.00 C ATOM 181 SG CYS A 16 -4.338 -2.345 0.122 1.00 0.00 S ATOM 0 H CYS A 16 -3.868 -1.647 2.774 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.397 -3.135 3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.411 -3.401 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.404 -1.706 1.177 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.495 -1.570 0.738 1.00 0.00 H new ATOM 186 N GLU A 17 -5.222 -5.322 1.996 1.00 0.00 N ATOM 187 CA GLU A 17 -4.570 -6.626 1.946 1.00 0.00 C ATOM 188 C GLU A 17 -3.958 -6.876 0.571 1.00 0.00 C ATOM 189 O GLU A 17 -3.842 -8.019 0.129 1.00 0.00 O ATOM 190 CB GLU A 17 -5.570 -7.734 2.281 1.00 0.00 C ATOM 191 CG GLU A 17 -6.550 -8.029 1.158 1.00 0.00 C ATOM 192 CD GLU A 17 -7.818 -7.203 1.258 1.00 0.00 C ATOM 193 OE1 GLU A 17 -7.713 -5.987 1.525 1.00 0.00 O ATOM 194 OE2 GLU A 17 -8.914 -7.771 1.070 1.00 0.00 O ATOM 0 H GLU A 17 -6.110 -5.275 1.496 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.770 -6.633 2.687 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.023 -8.645 2.523 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.128 -7.451 3.174 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.068 -7.834 0.200 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.808 -9.088 1.175 1.00 0.00 H new ATOM 201 N LYS A 18 -3.569 -5.798 -0.102 1.00 0.00 N ATOM 202 CA LYS A 18 -2.968 -5.899 -1.426 1.00 0.00 C ATOM 203 C LYS A 18 -1.460 -6.104 -1.326 1.00 0.00 C ATOM 204 O LYS A 18 -0.866 -5.903 -0.267 1.00 0.00 O ATOM 205 CB LYS A 18 -3.268 -4.639 -2.242 1.00 0.00 C ATOM 206 CG LYS A 18 -4.710 -4.547 -2.710 1.00 0.00 C ATOM 207 CD LYS A 18 -4.927 -3.345 -3.615 1.00 0.00 C ATOM 208 CE LYS A 18 -6.165 -3.516 -4.482 1.00 0.00 C ATOM 209 NZ LYS A 18 -7.405 -3.108 -3.765 1.00 0.00 N ATOM 0 H LYS A 18 -3.659 -4.844 0.248 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.402 -6.763 -1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.034 -3.762 -1.639 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.610 -4.614 -3.111 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.979 -5.459 -3.243 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.370 -4.477 -1.846 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.028 -2.445 -3.008 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.053 -3.204 -4.251 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.058 -2.922 -5.389 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.251 -4.558 -4.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.226 -3.239 -4.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.521 -3.692 -2.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.335 -2.107 -3.492 1.00 0.00 H new ATOM 223 N ALA A 19 -0.847 -6.505 -2.435 1.00 0.00 N ATOM 224 CA ALA A 19 0.592 -6.734 -2.471 1.00 0.00 C ATOM 225 C ALA A 19 1.169 -6.383 -3.839 1.00 0.00 C ATOM 226 O ALA A 19 0.503 -6.536 -4.863 1.00 0.00 O ATOM 227 CB ALA A 19 0.906 -8.181 -2.120 1.00 0.00 C ATOM 0 H ALA A 19 -1.324 -6.678 -3.320 1.00 0.00 H new ATOM 0 HA ALA A 19 1.057 -6.083 -1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.984 -8.337 -2.151 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.536 -8.401 -1.119 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.423 -8.843 -2.839 1.00 0.00 H new ATOM 233 N PHE A 20 2.412 -5.912 -3.848 1.00 0.00 N ATOM 234 CA PHE A 20 3.078 -5.537 -5.090 1.00 0.00 C ATOM 235 C PHE A 20 4.469 -6.158 -5.170 1.00 0.00 C ATOM 236 O PHE A 20 4.949 -6.759 -4.208 1.00 0.00 O ATOM 237 CB PHE A 20 3.180 -4.015 -5.200 1.00 0.00 C ATOM 238 CG PHE A 20 1.845 -3.325 -5.227 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.105 -3.175 -4.065 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.332 -2.827 -6.413 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.123 -2.541 -4.087 1.00 0.00 C ATOM 242 CE2 PHE A 20 0.104 -2.192 -6.441 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.623 -2.048 -5.276 1.00 0.00 C ATOM 0 H PHE A 20 2.978 -5.781 -3.010 1.00 0.00 H new ATOM 0 HA PHE A 20 2.482 -5.915 -5.921 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.759 -3.636 -4.358 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.730 -3.760 -6.106 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.492 -3.558 -3.132 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.898 -2.936 -7.327 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.691 -2.431 -3.175 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.286 -1.809 -7.373 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.581 -1.550 -5.295 1.00 0.00 H new ATOM 253 N SER A 21 5.112 -6.009 -6.323 1.00 0.00 N ATOM 254 CA SER A 21 6.447 -6.559 -6.531 1.00 0.00 C ATOM 255 C SER A 21 7.518 -5.528 -6.188 1.00 0.00 C ATOM 256 O SER A 21 8.499 -5.838 -5.512 1.00 0.00 O ATOM 257 CB SER A 21 6.612 -7.019 -7.981 1.00 0.00 C ATOM 258 OG SER A 21 7.709 -7.906 -8.112 1.00 0.00 O ATOM 0 H SER A 21 4.731 -5.512 -7.128 1.00 0.00 H new ATOM 0 HA SER A 21 6.567 -7.417 -5.869 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.699 -7.512 -8.316 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.761 -6.153 -8.626 1.00 0.00 H new ATOM 0 HG SER A 21 7.793 -8.187 -9.047 1.00 0.00 H new ATOM 264 N SER A 22 7.322 -4.301 -6.659 1.00 0.00 N ATOM 265 CA SER A 22 8.273 -3.224 -6.406 1.00 0.00 C ATOM 266 C SER A 22 7.690 -2.202 -5.434 1.00 0.00 C ATOM 267 O SER A 22 6.529 -1.809 -5.550 1.00 0.00 O ATOM 268 CB SER A 22 8.657 -2.536 -7.717 1.00 0.00 C ATOM 269 OG SER A 22 9.483 -1.409 -7.479 1.00 0.00 O ATOM 0 H SER A 22 6.514 -4.027 -7.218 1.00 0.00 H new ATOM 0 HA SER A 22 9.166 -3.659 -5.957 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.178 -3.243 -8.363 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.756 -2.225 -8.246 1.00 0.00 H new ATOM 0 HG SER A 22 9.716 -0.988 -8.333 1.00 0.00 H new ATOM 275 N LYS A 23 8.505 -1.776 -4.475 1.00 0.00 N ATOM 276 CA LYS A 23 8.073 -0.799 -3.482 1.00 0.00 C ATOM 277 C LYS A 23 7.340 0.363 -4.145 1.00 0.00 C ATOM 278 O LYS A 23 6.206 0.678 -3.787 1.00 0.00 O ATOM 279 CB LYS A 23 9.277 -0.275 -2.696 1.00 0.00 C ATOM 280 CG LYS A 23 9.652 -1.143 -1.507 1.00 0.00 C ATOM 281 CD LYS A 23 8.637 -1.019 -0.384 1.00 0.00 C ATOM 282 CE LYS A 23 8.778 0.305 0.351 1.00 0.00 C ATOM 283 NZ LYS A 23 7.600 0.587 1.217 1.00 0.00 N ATOM 0 H LYS A 23 9.468 -2.092 -4.364 1.00 0.00 H new ATOM 0 HA LYS A 23 7.386 -1.294 -2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.134 -0.202 -3.366 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.060 0.734 -2.345 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.721 -2.184 -1.823 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.638 -0.855 -1.141 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.630 -1.105 -0.792 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.768 -1.842 0.319 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.681 0.287 0.961 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.898 1.111 -0.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.735 1.498 1.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.741 0.629 0.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.500 -0.169 1.924 1.00 0.00 H new ATOM 297 N SER A 24 7.996 0.995 -5.113 1.00 0.00 N ATOM 298 CA SER A 24 7.407 2.124 -5.824 1.00 0.00 C ATOM 299 C SER A 24 5.922 1.888 -6.083 1.00 0.00 C ATOM 300 O SER A 24 5.072 2.656 -5.633 1.00 0.00 O ATOM 301 CB SER A 24 8.137 2.356 -7.149 1.00 0.00 C ATOM 302 OG SER A 24 7.332 3.093 -8.052 1.00 0.00 O ATOM 0 H SER A 24 8.935 0.745 -5.423 1.00 0.00 H new ATOM 0 HA SER A 24 7.512 3.011 -5.199 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.068 2.892 -6.966 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.404 1.397 -7.594 1.00 0.00 H new ATOM 0 HG SER A 24 7.821 3.229 -8.890 1.00 0.00 H new ATOM 308 N TYR A 25 5.618 0.820 -6.812 1.00 0.00 N ATOM 309 CA TYR A 25 4.237 0.482 -7.134 1.00 0.00 C ATOM 310 C TYR A 25 3.357 0.543 -5.890 1.00 0.00 C ATOM 311 O TYR A 25 2.241 1.063 -5.928 1.00 0.00 O ATOM 312 CB TYR A 25 4.162 -0.913 -7.758 1.00 0.00 C ATOM 313 CG TYR A 25 4.309 -0.912 -9.263 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.563 -0.046 -10.053 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.194 -1.777 -9.895 1.00 0.00 C ATOM 316 CE1 TYR A 25 3.693 -0.042 -11.428 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.332 -1.779 -11.269 1.00 0.00 C ATOM 318 CZ TYR A 25 4.579 -0.910 -12.031 1.00 0.00 C ATOM 319 OH TYR A 25 4.713 -0.910 -13.401 1.00 0.00 O ATOM 0 H TYR A 25 6.310 0.173 -7.191 1.00 0.00 H new ATOM 0 HA TYR A 25 3.870 1.214 -7.853 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.943 -1.538 -7.325 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.207 -1.369 -7.495 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.869 0.636 -9.584 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.784 -2.460 -9.301 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.104 0.637 -12.027 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.025 -2.457 -11.744 1.00 0.00 H new ATOM 0 HH TYR A 25 5.378 -1.580 -13.665 1.00 0.00 H new ATOM 329 N LEU A 26 3.867 0.007 -4.786 1.00 0.00 N ATOM 330 CA LEU A 26 3.129 0.000 -3.528 1.00 0.00 C ATOM 331 C LEU A 26 2.928 1.419 -3.006 1.00 0.00 C ATOM 332 O LEU A 26 1.819 1.805 -2.635 1.00 0.00 O ATOM 333 CB LEU A 26 3.869 -0.839 -2.485 1.00 0.00 C ATOM 334 CG LEU A 26 3.351 -0.736 -1.050 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.899 -1.182 -0.973 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.216 -1.564 -0.110 1.00 0.00 C ATOM 0 H LEU A 26 4.788 -0.428 -4.737 1.00 0.00 H new ATOM 0 HA LEU A 26 2.150 -0.441 -3.713 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.826 -1.884 -2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.919 -0.548 -2.493 1.00 0.00 H new ATOM 0 HG LEU A 26 3.406 0.307 -0.738 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.548 -1.102 0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.289 -0.547 -1.615 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.818 -2.217 -1.304 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.833 -1.479 0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.193 -2.609 -0.420 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.242 -1.198 -0.143 1.00 0.00 H new ATOM 348 N LEU A 27 4.008 2.193 -2.982 1.00 0.00 N ATOM 349 CA LEU A 27 3.950 3.572 -2.507 1.00 0.00 C ATOM 350 C LEU A 27 2.927 4.378 -3.301 1.00 0.00 C ATOM 351 O LEU A 27 2.049 5.022 -2.728 1.00 0.00 O ATOM 352 CB LEU A 27 5.328 4.227 -2.615 1.00 0.00 C ATOM 353 CG LEU A 27 6.365 3.782 -1.584 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.748 4.289 -1.963 1.00 0.00 C ATOM 355 CD2 LEU A 27 5.979 4.269 -0.195 1.00 0.00 C ATOM 0 H LEU A 27 4.933 1.890 -3.285 1.00 0.00 H new ATOM 0 HA LEU A 27 3.642 3.558 -1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.726 4.028 -3.610 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.203 5.307 -2.532 1.00 0.00 H new ATOM 0 HG LEU A 27 6.391 2.692 -1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.472 3.962 -1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.027 3.891 -2.939 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.737 5.378 -2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.728 3.943 0.526 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.923 5.358 -0.194 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.008 3.856 0.079 1.00 0.00 H new ATOM 367 N VAL A 28 3.047 4.337 -4.625 1.00 0.00 N ATOM 368 CA VAL A 28 2.131 5.061 -5.498 1.00 0.00 C ATOM 369 C VAL A 28 0.691 4.614 -5.275 1.00 0.00 C ATOM 370 O VAL A 28 -0.248 5.389 -5.464 1.00 0.00 O ATOM 371 CB VAL A 28 2.495 4.863 -6.981 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.454 5.514 -7.879 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.882 5.419 -7.268 1.00 0.00 C ATOM 0 H VAL A 28 3.769 3.810 -5.116 1.00 0.00 H new ATOM 0 HA VAL A 28 2.223 6.118 -5.247 1.00 0.00 H new ATOM 0 HB VAL A 28 2.506 3.794 -7.194 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.729 5.363 -8.923 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.479 5.064 -7.692 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.407 6.582 -7.667 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.123 5.271 -8.321 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.902 6.484 -7.038 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.616 4.901 -6.651 1.00 0.00 H new ATOM 383 N HIS A 29 0.522 3.358 -4.873 1.00 0.00 N ATOM 384 CA HIS A 29 -0.805 2.807 -4.623 1.00 0.00 C ATOM 385 C HIS A 29 -1.441 3.456 -3.397 1.00 0.00 C ATOM 386 O HIS A 29 -2.586 3.906 -3.445 1.00 0.00 O ATOM 387 CB HIS A 29 -0.724 1.293 -4.429 1.00 0.00 C ATOM 388 CG HIS A 29 -1.848 0.732 -3.613 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.142 0.636 -4.080 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.865 0.235 -2.354 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.907 0.106 -3.143 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.157 -0.148 -2.086 1.00 0.00 N ATOM 0 H HIS A 29 1.287 2.703 -4.714 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.429 3.021 -5.490 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.719 0.810 -5.406 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.222 1.047 -3.947 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.021 0.155 -1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.966 -0.087 -3.227 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.484 -0.561 -1.213 1.00 0.00 H new ATOM 400 N GLN A 30 -0.691 3.499 -2.301 1.00 0.00 N ATOM 401 CA GLN A 30 -1.183 4.091 -1.062 1.00 0.00 C ATOM 402 C GLN A 30 -1.834 5.444 -1.327 1.00 0.00 C ATOM 403 O GLN A 30 -2.623 5.932 -0.518 1.00 0.00 O ATOM 404 CB GLN A 30 -0.039 4.250 -0.059 1.00 0.00 C ATOM 405 CG GLN A 30 0.239 2.994 0.751 1.00 0.00 C ATOM 406 CD GLN A 30 1.693 2.874 1.163 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.184 3.651 1.982 1.00 0.00 O ATOM 408 NE2 GLN A 30 2.391 1.897 0.596 1.00 0.00 N ATOM 0 H GLN A 30 0.259 3.131 -2.245 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.935 3.422 -0.642 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.866 4.534 -0.595 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.275 5.067 0.623 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.388 2.995 1.642 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.042 2.119 0.165 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.944 1.276 -0.078 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.374 1.768 0.835 1.00 0.00 H new ATOM 417 N GLN A 31 -1.498 6.045 -2.464 1.00 0.00 N ATOM 418 CA GLN A 31 -2.050 7.343 -2.834 1.00 0.00 C ATOM 419 C GLN A 31 -3.570 7.343 -2.709 1.00 0.00 C ATOM 420 O GLN A 31 -4.165 8.305 -2.221 1.00 0.00 O ATOM 421 CB GLN A 31 -1.644 7.705 -4.263 1.00 0.00 C ATOM 422 CG GLN A 31 -0.143 7.862 -4.447 1.00 0.00 C ATOM 423 CD GLN A 31 0.333 9.277 -4.184 1.00 0.00 C ATOM 424 OE1 GLN A 31 -0.021 9.885 -3.174 1.00 0.00 O ATOM 425 NE2 GLN A 31 1.140 9.809 -5.094 1.00 0.00 N ATOM 0 H GLN A 31 -0.847 5.654 -3.145 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.647 8.090 -2.150 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -2.006 6.933 -4.942 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.136 8.635 -4.547 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.375 7.178 -3.775 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.126 7.575 -5.464 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.408 9.268 -5.917 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.492 10.758 -4.971 1.00 0.00 H new ATOM 434 N THR A 32 -4.196 6.258 -3.155 1.00 0.00 N ATOM 435 CA THR A 32 -5.647 6.133 -3.096 1.00 0.00 C ATOM 436 C THR A 32 -6.149 6.231 -1.659 1.00 0.00 C ATOM 437 O THR A 32 -7.287 6.630 -1.415 1.00 0.00 O ATOM 438 CB THR A 32 -6.122 4.800 -3.704 1.00 0.00 C ATOM 439 OG1 THR A 32 -7.543 4.820 -3.877 1.00 0.00 O ATOM 440 CG2 THR A 32 -5.730 3.630 -2.814 1.00 0.00 C ATOM 0 H THR A 32 -3.720 5.453 -3.561 1.00 0.00 H new ATOM 0 HA THR A 32 -6.059 6.956 -3.679 1.00 0.00 H new ATOM 0 HB THR A 32 -5.640 4.675 -4.674 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.837 3.970 -4.265 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.076 2.699 -3.263 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.646 3.601 -2.708 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.187 3.751 -1.832 1.00 0.00 H new ATOM 448 N HIS A 33 -5.291 5.864 -0.712 1.00 0.00 N ATOM 449 CA HIS A 33 -5.648 5.912 0.702 1.00 0.00 C ATOM 450 C HIS A 33 -5.487 7.325 1.255 1.00 0.00 C ATOM 451 O HIS A 33 -6.012 7.648 2.320 1.00 0.00 O ATOM 452 CB HIS A 33 -4.783 4.938 1.501 1.00 0.00 C ATOM 453 CG HIS A 33 -5.161 3.502 1.306 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.443 3.029 1.492 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.418 2.432 0.936 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.472 1.731 1.247 1.00 0.00 C ATOM 457 NE2 HIS A 33 -5.256 1.345 0.908 1.00 0.00 N ATOM 0 H HIS A 33 -4.345 5.531 -0.898 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.694 5.620 0.798 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.740 5.073 1.215 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.857 5.184 2.560 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.363 2.434 0.706 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.342 1.094 1.313 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.983 0.393 0.665 1.00 0.00 H new