USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 312 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 18 HIS : no HD1:sc= 0.0941 K(o=1.6,f=0.46) USER MOD Set 1.2: A 48 CYS SG : rot 151:sc= 0.622 USER MOD Set 1.3: A 51 CYS SG : rot -50:sc= 0.909 USER MOD Set 2.1: A 31 CYS SG : rot 148:sc= -1.18 USER MOD Set 2.2: A 34 CYS SG : rot -48:sc= 0.0914 USER MOD Set 2.3: A 56 HIS : no HD1:sc= -0.144 K(o=-2.6,f=-4.4) USER MOD Set 2.4: A 59 CYS SG : rot 137:sc= -1.36 USER MOD Set 3.1: A 13 HIS : no HD1:sc= -2.69! K(o=-2.7!,f=-0.82) USER MOD Set 3.2: A 46 TYR OH : rot 180:sc= -0.0213 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.112 K(o=-0.11,f=-1.8!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -173:sc= 1.27 (180deg=1.18) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.175 K(o=-0.17,f=-2.6!) USER MOD Single : A 52 ASN : amide:sc= -0.387 X(o=-0.39,f=-0.39) USER MOD Single : A 57 LYS NZ :NH3+ 162:sc= -0.0433 (180deg=-0.302) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.084 -7.775 -7.828 1.00 0.00 N ATOM 138 CA ILE A 12 4.531 -8.199 -6.548 1.00 0.00 C ATOM 139 C ILE A 12 5.604 -8.212 -5.464 1.00 0.00 C ATOM 140 O ILE A 12 6.689 -8.759 -5.657 1.00 0.00 O ATOM 141 CB ILE A 12 3.897 -9.598 -6.644 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.861 -9.637 -7.770 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.260 -9.984 -5.318 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.145 -10.964 -7.886 1.00 0.00 C ATOM 0 HA ILE A 12 3.758 -7.477 -6.283 1.00 0.00 H new ATOM 0 HB ILE A 12 4.681 -10.320 -6.872 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.126 -8.850 -7.604 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.356 -9.416 -8.716 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.816 -10.976 -5.403 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.021 -9.992 -4.538 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.486 -9.261 -5.062 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.426 -10.919 -8.704 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.871 -11.753 -8.084 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.621 -11.178 -6.954 1.00 0.00 H new ATOM 156 N HIS A 13 5.291 -7.607 -4.322 1.00 0.00 N ATOM 157 CA HIS A 13 6.227 -7.551 -3.205 1.00 0.00 C ATOM 158 C HIS A 13 5.933 -8.656 -2.194 1.00 0.00 C ATOM 159 O HIS A 13 4.983 -8.563 -1.417 1.00 0.00 O ATOM 160 CB HIS A 13 6.156 -6.185 -2.521 1.00 0.00 C ATOM 161 CG HIS A 13 6.179 -5.033 -3.478 1.00 0.00 C ATOM 162 ND1 HIS A 13 6.988 -3.930 -3.307 1.00 0.00 N ATOM 163 CD2 HIS A 13 5.489 -4.819 -4.621 1.00 0.00 C ATOM 164 CE1 HIS A 13 6.792 -3.085 -4.304 1.00 0.00 C ATOM 165 NE2 HIS A 13 5.887 -3.601 -5.116 1.00 0.00 N ATOM 0 H HIS A 13 4.397 -7.149 -4.146 1.00 0.00 H new ATOM 0 HA HIS A 13 7.233 -7.700 -3.598 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.245 -6.133 -1.925 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.994 -6.090 -1.831 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.760 -5.482 -5.063 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.288 -2.134 -4.433 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.540 -3.166 -5.971 1.00 0.00 H new ATOM 173 N TYR A 14 6.754 -9.700 -2.212 1.00 0.00 N ATOM 174 CA TYR A 14 6.580 -10.824 -1.299 1.00 0.00 C ATOM 175 C TYR A 14 7.113 -10.485 0.089 1.00 0.00 C ATOM 176 O TYR A 14 7.928 -11.219 0.650 1.00 0.00 O ATOM 177 CB TYR A 14 7.292 -12.063 -1.843 1.00 0.00 C ATOM 178 CG TYR A 14 6.871 -12.437 -3.246 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.535 -12.663 -3.555 1.00 0.00 C ATOM 180 CD2 TYR A 14 7.809 -12.564 -4.263 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.146 -13.005 -4.834 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.429 -12.906 -5.547 1.00 0.00 C ATOM 183 CZ TYR A 14 6.096 -13.124 -5.827 1.00 0.00 C ATOM 184 OH TYR A 14 5.712 -13.465 -7.105 1.00 0.00 O ATOM 0 H TYR A 14 7.546 -9.792 -2.848 1.00 0.00 H new ATOM 0 HA TYR A 14 5.513 -11.033 -1.217 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.368 -11.888 -1.830 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.098 -12.905 -1.178 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.788 -12.569 -2.781 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.853 -12.393 -4.046 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.103 -13.179 -5.056 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.171 -13.002 -6.326 1.00 0.00 H new ATOM 0 HH TYR A 14 6.502 -13.506 -7.684 1.00 0.00 H new ATOM 194 N ILE A 15 6.647 -9.369 0.639 1.00 0.00 N ATOM 195 CA ILE A 15 7.075 -8.933 1.963 1.00 0.00 C ATOM 196 C ILE A 15 6.221 -9.570 3.054 1.00 0.00 C ATOM 197 O ILE A 15 5.005 -9.701 2.909 1.00 0.00 O ATOM 198 CB ILE A 15 7.005 -7.401 2.101 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.309 -6.763 1.619 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.720 -7.011 3.544 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.266 -6.318 0.173 1.00 0.00 C ATOM 0 H ILE A 15 5.973 -8.750 0.189 1.00 0.00 H new ATOM 0 HA ILE A 15 8.110 -9.253 2.081 1.00 0.00 H new ATOM 0 HB ILE A 15 6.190 -7.032 1.478 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.538 -5.903 2.249 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.122 -7.477 1.747 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.674 -5.925 3.625 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.767 -7.439 3.855 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.515 -7.389 4.187 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.224 -5.875 -0.100 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.068 -7.178 -0.467 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.475 -5.580 0.043 1.00 0.00 H new ATOM 213 N LYS A 16 6.864 -9.963 4.147 1.00 0.00 N ATOM 214 CA LYS A 16 6.165 -10.584 5.267 1.00 0.00 C ATOM 215 C LYS A 16 5.195 -11.653 4.775 1.00 0.00 C ATOM 216 O LYS A 16 4.212 -11.967 5.446 1.00 0.00 O ATOM 217 CB LYS A 16 5.409 -9.524 6.073 1.00 0.00 C ATOM 218 CG LYS A 16 6.313 -8.479 6.701 1.00 0.00 C ATOM 219 CD LYS A 16 6.998 -9.011 7.949 1.00 0.00 C ATOM 220 CE LYS A 16 8.172 -8.135 8.357 1.00 0.00 C ATOM 221 NZ LYS A 16 8.930 -8.719 9.499 1.00 0.00 N ATOM 0 H LYS A 16 7.870 -9.863 4.282 1.00 0.00 H new ATOM 0 HA LYS A 16 6.906 -11.059 5.910 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.691 -9.027 5.420 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.837 -10.017 6.859 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.066 -8.166 5.977 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.727 -7.595 6.955 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.279 -9.061 8.767 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.347 -10.028 7.768 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.841 -8.005 7.506 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.808 -7.145 8.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.722 -8.092 9.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.299 -8.820 10.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.299 -9.653 9.229 1.00 0.00 H new ATOM 235 N ASN A 17 5.478 -12.209 3.603 1.00 0.00 N ATOM 236 CA ASN A 17 4.631 -13.244 3.023 1.00 0.00 C ATOM 237 C ASN A 17 3.330 -12.649 2.493 1.00 0.00 C ATOM 238 O ASN A 17 2.270 -13.271 2.575 1.00 0.00 O ATOM 239 CB ASN A 17 4.324 -14.324 4.063 1.00 0.00 C ATOM 240 CG ASN A 17 4.111 -15.688 3.435 1.00 0.00 C ATOM 241 OD1 ASN A 17 4.145 -15.834 2.213 1.00 0.00 O ATOM 242 ND2 ASN A 17 3.889 -16.696 4.271 1.00 0.00 N ATOM 0 H ASN A 17 6.288 -11.960 3.035 1.00 0.00 H new ATOM 0 HA ASN A 17 5.170 -13.694 2.190 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.145 -14.380 4.777 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.433 -14.042 4.623 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.738 -17.637 3.907 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.869 -16.529 5.277 1.00 0.00 H new ATOM 249 N HIS A 18 3.418 -11.440 1.947 1.00 0.00 N ATOM 250 CA HIS A 18 2.248 -10.760 1.402 1.00 0.00 C ATOM 251 C HIS A 18 2.358 -10.621 -0.114 1.00 0.00 C ATOM 252 O HIS A 18 3.302 -11.120 -0.724 1.00 0.00 O ATOM 253 CB HIS A 18 2.089 -9.381 2.043 1.00 0.00 C ATOM 254 CG HIS A 18 1.296 -9.399 3.313 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.064 -9.180 3.355 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.681 -9.613 4.593 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.482 -9.257 4.606 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.557 -9.520 5.377 1.00 0.00 N ATOM 0 H HIS A 18 4.287 -10.911 1.870 1.00 0.00 H new ATOM 0 HA HIS A 18 1.368 -11.362 1.631 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.077 -8.968 2.247 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.605 -8.712 1.331 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.685 -9.819 4.934 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.500 -9.127 4.941 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.529 -9.635 6.390 1.00 0.00 H new ATOM 266 N GLU A 19 1.386 -9.939 -0.712 1.00 0.00 N ATOM 267 CA GLU A 19 1.374 -9.736 -2.156 1.00 0.00 C ATOM 268 C GLU A 19 1.130 -8.269 -2.497 1.00 0.00 C ATOM 269 O GLU A 19 0.515 -7.951 -3.515 1.00 0.00 O ATOM 270 CB GLU A 19 0.300 -10.609 -2.808 1.00 0.00 C ATOM 271 CG GLU A 19 0.559 -12.099 -2.669 1.00 0.00 C ATOM 272 CD GLU A 19 0.703 -12.534 -1.223 1.00 0.00 C ATOM 273 OE1 GLU A 19 -0.097 -12.075 -0.382 1.00 0.00 O ATOM 274 OE2 GLU A 19 1.617 -13.335 -0.934 1.00 0.00 O ATOM 0 H GLU A 19 0.598 -9.518 -0.220 1.00 0.00 H new ATOM 0 HA GLU A 19 2.350 -10.024 -2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.667 -10.374 -2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.233 -10.358 -3.867 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.260 -12.651 -3.131 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.466 -12.359 -3.215 1.00 0.00 H new ATOM 281 N PHE A 20 1.614 -7.378 -1.637 1.00 0.00 N ATOM 282 CA PHE A 20 1.446 -5.945 -1.845 1.00 0.00 C ATOM 283 C PHE A 20 1.786 -5.561 -3.283 1.00 0.00 C ATOM 284 O PHE A 20 2.949 -5.589 -3.685 1.00 0.00 O ATOM 285 CB PHE A 20 2.331 -5.161 -0.874 1.00 0.00 C ATOM 286 CG PHE A 20 2.005 -5.415 0.571 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.728 -5.192 1.057 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.978 -5.877 1.442 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.427 -5.424 2.385 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.683 -6.111 2.772 1.00 0.00 C ATOM 291 CZ PHE A 20 1.405 -5.885 3.243 1.00 0.00 C ATOM 0 H PHE A 20 2.126 -7.624 -0.790 1.00 0.00 H new ATOM 0 HA PHE A 20 0.402 -5.695 -1.658 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.374 -5.421 -1.054 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.228 -4.096 -1.080 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.042 -4.833 0.390 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.979 -6.056 1.078 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.573 -5.245 2.752 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.451 -6.470 3.441 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.171 -6.069 4.281 1.00 0.00 H new ATOM 301 N ILE A 21 0.762 -5.204 -4.051 1.00 0.00 N ATOM 302 CA ILE A 21 0.951 -4.814 -5.443 1.00 0.00 C ATOM 303 C ILE A 21 0.707 -3.321 -5.633 1.00 0.00 C ATOM 304 O ILE A 21 -0.346 -2.802 -5.268 1.00 0.00 O ATOM 305 CB ILE A 21 0.015 -5.599 -6.379 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.554 -7.012 -6.609 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.146 -4.867 -7.703 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.261 -7.819 -7.595 1.00 0.00 C ATOM 0 H ILE A 21 -0.207 -5.177 -3.733 1.00 0.00 H new ATOM 0 HA ILE A 21 1.985 -5.046 -5.699 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.964 -5.676 -5.907 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.581 -6.946 -6.968 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.583 -7.540 -5.656 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.811 -5.435 -8.354 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.570 -3.879 -7.523 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.828 -4.762 -8.181 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.181 -8.809 -7.708 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.283 -7.917 -7.228 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.269 -7.313 -8.561 1.00 0.00 H new ATOM 320 N ALA A 22 1.690 -2.635 -6.210 1.00 0.00 N ATOM 321 CA ALA A 22 1.580 -1.203 -6.452 1.00 0.00 C ATOM 322 C ALA A 22 0.237 -0.853 -7.085 1.00 0.00 C ATOM 323 O ALA A 22 -0.148 -1.425 -8.106 1.00 0.00 O ATOM 324 CB ALA A 22 2.722 -0.729 -7.339 1.00 0.00 C ATOM 0 H ALA A 22 2.570 -3.049 -6.518 1.00 0.00 H new ATOM 0 HA ALA A 22 1.643 -0.692 -5.491 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.628 0.343 -7.512 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.673 -0.935 -6.848 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.684 -1.255 -8.293 1.00 0.00 H new ATOM 330 N THR A 23 -0.474 0.087 -6.472 1.00 0.00 N ATOM 331 CA THR A 23 -1.776 0.511 -6.974 1.00 0.00 C ATOM 332 C THR A 23 -2.009 1.995 -6.712 1.00 0.00 C ATOM 333 O THR A 23 -1.410 2.578 -5.808 1.00 0.00 O ATOM 334 CB THR A 23 -2.917 -0.298 -6.330 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.130 -0.104 -7.064 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.123 0.117 -4.880 1.00 0.00 C ATOM 0 H THR A 23 -0.171 0.570 -5.626 1.00 0.00 H new ATOM 0 HA THR A 23 -1.775 0.330 -8.049 1.00 0.00 H new ATOM 0 HB THR A 23 -2.644 -1.353 -6.354 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.850 -0.623 -6.649 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.934 -0.468 -4.446 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.206 -0.060 -4.317 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.376 1.176 -4.837 1.00 0.00 H new ATOM 344 N PHE A 24 -2.884 2.600 -7.508 1.00 0.00 N ATOM 345 CA PHE A 24 -3.198 4.017 -7.362 1.00 0.00 C ATOM 346 C PHE A 24 -4.503 4.210 -6.596 1.00 0.00 C ATOM 347 O PHE A 24 -5.567 3.782 -7.042 1.00 0.00 O ATOM 348 CB PHE A 24 -3.297 4.683 -8.736 1.00 0.00 C ATOM 349 CG PHE A 24 -3.097 6.171 -8.696 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.823 6.714 -8.727 1.00 0.00 C ATOM 351 CD2 PHE A 24 -4.185 7.027 -8.629 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.636 8.083 -8.691 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.004 8.397 -8.594 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.728 8.925 -8.623 1.00 0.00 C ATOM 0 H PHE A 24 -3.388 2.132 -8.261 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.393 4.485 -6.796 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.553 4.242 -9.399 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.275 4.467 -9.166 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.965 6.060 -8.780 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.185 6.619 -8.604 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.637 8.493 -8.716 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.860 9.054 -8.544 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.585 9.995 -8.593 1.00 0.00 H new ATOM 436 N PHE A 30 -8.133 3.943 3.973 1.00 0.00 N ATOM 437 CA PHE A 30 -7.746 3.790 5.371 1.00 0.00 C ATOM 438 C PHE A 30 -6.618 2.773 5.515 1.00 0.00 C ATOM 439 O PHE A 30 -6.811 1.579 5.288 1.00 0.00 O ATOM 440 CB PHE A 30 -8.950 3.358 6.211 1.00 0.00 C ATOM 441 CG PHE A 30 -8.594 2.992 7.624 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.282 3.975 8.550 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.573 1.667 8.027 1.00 0.00 C ATOM 444 CE1 PHE A 30 -7.954 3.642 9.850 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.246 1.328 9.326 1.00 0.00 C ATOM 446 CZ PHE A 30 -7.937 2.317 10.239 1.00 0.00 C ATOM 0 HA PHE A 30 -7.389 4.755 5.731 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.681 4.166 6.227 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.429 2.504 5.732 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.295 5.013 8.252 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.815 0.890 7.317 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.711 4.417 10.562 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.232 0.291 9.627 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.683 2.055 11.255 1.00 0.00 H new ATOM 456 N CYS A 31 -5.440 3.255 5.895 1.00 0.00 N ATOM 457 CA CYS A 31 -4.279 2.390 6.068 1.00 0.00 C ATOM 458 C CYS A 31 -4.492 1.420 7.227 1.00 0.00 C ATOM 459 O CYS A 31 -5.375 1.619 8.062 1.00 0.00 O ATOM 460 CB CYS A 31 -3.024 3.230 6.315 1.00 0.00 C ATOM 461 SG CYS A 31 -1.495 2.251 6.475 1.00 0.00 S ATOM 0 H CYS A 31 -5.264 4.241 6.089 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.147 1.812 5.153 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.906 3.938 5.494 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.165 3.816 7.223 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.490 2.938 6.019 1.00 0.00 H new ATOM 466 N SER A 32 -3.677 0.371 7.271 1.00 0.00 N ATOM 467 CA SER A 32 -3.778 -0.632 8.325 1.00 0.00 C ATOM 468 C SER A 32 -2.657 -0.463 9.345 1.00 0.00 C ATOM 469 O SER A 32 -2.886 -0.525 10.553 1.00 0.00 O ATOM 470 CB SER A 32 -3.731 -2.038 7.726 1.00 0.00 C ATOM 471 OG SER A 32 -3.499 -3.012 8.729 1.00 0.00 O ATOM 0 H SER A 32 -2.939 0.193 6.589 1.00 0.00 H new ATOM 0 HA SER A 32 -4.732 -0.494 8.834 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.671 -2.252 7.218 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.943 -2.090 6.975 1.00 0.00 H new ATOM 0 HG SER A 32 -3.475 -3.903 8.321 1.00 0.00 H new ATOM 477 N VAL A 33 -1.442 -0.248 8.849 1.00 0.00 N ATOM 478 CA VAL A 33 -0.284 -0.068 9.716 1.00 0.00 C ATOM 479 C VAL A 33 -0.418 1.193 10.560 1.00 0.00 C ATOM 480 O VAL A 33 -0.592 1.125 11.776 1.00 0.00 O ATOM 481 CB VAL A 33 1.021 0.009 8.900 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.182 0.431 9.788 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.310 -1.324 8.228 1.00 0.00 C ATOM 0 H VAL A 33 -1.235 -0.194 7.852 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.243 -0.937 10.373 1.00 0.00 H new ATOM 0 HB VAL A 33 0.898 0.762 8.122 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.095 0.480 9.195 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.975 1.412 10.216 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.309 -0.296 10.590 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.235 -1.250 7.656 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.413 -2.099 8.987 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.489 -1.579 7.558 1.00 0.00 H new ATOM 493 N CYS A 34 -0.338 2.347 9.906 1.00 0.00 N ATOM 494 CA CYS A 34 -0.450 3.627 10.594 1.00 0.00 C ATOM 495 C CYS A 34 -1.912 4.052 10.716 1.00 0.00 C ATOM 496 O CYS A 34 -2.294 4.739 11.664 1.00 0.00 O ATOM 497 CB CYS A 34 0.345 4.702 9.852 1.00 0.00 C ATOM 498 SG CYS A 34 -0.452 5.294 8.324 1.00 0.00 S ATOM 0 H CYS A 34 -0.196 2.422 8.899 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.038 3.509 11.596 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.501 5.549 10.520 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.330 4.305 9.605 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.846 4.276 7.618 1.00 0.00 H new ATOM 503 N LYS A 35 -2.724 3.640 9.750 1.00 0.00 N ATOM 504 CA LYS A 35 -4.143 3.974 9.747 1.00 0.00 C ATOM 505 C LYS A 35 -4.346 5.482 9.625 1.00 0.00 C ATOM 506 O LYS A 35 -5.033 6.093 10.443 1.00 0.00 O ATOM 507 CB LYS A 35 -4.812 3.461 11.025 1.00 0.00 C ATOM 508 CG LYS A 35 -4.801 1.948 11.150 1.00 0.00 C ATOM 509 CD LYS A 35 -5.012 1.507 12.590 1.00 0.00 C ATOM 510 CE LYS A 35 -3.692 1.393 13.337 1.00 0.00 C ATOM 511 NZ LYS A 35 -3.104 0.029 13.219 1.00 0.00 N ATOM 0 H LYS A 35 -2.423 3.073 8.957 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.603 3.491 8.885 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.306 3.892 11.889 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.844 3.812 11.052 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.583 1.524 10.520 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.851 1.558 10.784 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.659 2.221 13.099 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.524 0.545 12.606 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.988 2.127 12.945 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.848 1.631 14.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.270 -0.044 13.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.810 -0.679 13.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.822 -0.143 12.233 1.00 0.00 H new ATOM 676 N GLY A 45 0.717 4.143 -3.145 1.00 0.00 N ATOM 677 CA GLY A 45 0.930 3.292 -1.990 1.00 0.00 C ATOM 678 C GLY A 45 1.003 1.823 -2.358 1.00 0.00 C ATOM 679 O GLY A 45 1.476 1.469 -3.439 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.854 3.585 -1.492 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.121 3.445 -1.276 1.00 0.00 H new ATOM 683 N TYR A 46 0.538 0.965 -1.457 1.00 0.00 N ATOM 684 CA TYR A 46 0.556 -0.474 -1.691 1.00 0.00 C ATOM 685 C TYR A 46 -0.744 -1.119 -1.220 1.00 0.00 C ATOM 686 O TYR A 46 -1.339 -0.695 -0.230 1.00 0.00 O ATOM 687 CB TYR A 46 1.745 -1.113 -0.971 1.00 0.00 C ATOM 688 CG TYR A 46 3.086 -0.705 -1.538 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.340 -0.784 -2.902 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.099 -0.239 -0.708 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.564 -0.412 -3.423 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.327 0.136 -1.221 1.00 0.00 C ATOM 693 CZ TYR A 46 5.554 0.047 -2.579 1.00 0.00 C ATOM 694 OH TYR A 46 6.774 0.419 -3.095 1.00 0.00 O ATOM 0 H TYR A 46 0.144 1.241 -0.558 1.00 0.00 H new ATOM 0 HA TYR A 46 0.656 -0.641 -2.763 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.708 -0.842 0.084 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.652 -2.198 -1.025 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.567 -1.142 -3.566 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.924 -0.169 0.355 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.745 -0.480 -4.486 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.104 0.496 -0.563 1.00 0.00 H new ATOM 0 HH TYR A 46 7.359 0.720 -2.368 1.00 0.00 H new ATOM 704 N LYS A 47 -1.179 -2.150 -1.939 1.00 0.00 N ATOM 705 CA LYS A 47 -2.407 -2.857 -1.596 1.00 0.00 C ATOM 706 C LYS A 47 -2.290 -4.341 -1.926 1.00 0.00 C ATOM 707 O LYS A 47 -1.999 -4.713 -3.064 1.00 0.00 O ATOM 708 CB LYS A 47 -3.596 -2.249 -2.344 1.00 0.00 C ATOM 709 CG LYS A 47 -4.901 -2.994 -2.121 1.00 0.00 C ATOM 710 CD LYS A 47 -6.102 -2.091 -2.341 1.00 0.00 C ATOM 711 CE LYS A 47 -7.402 -2.795 -1.979 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.591 -1.945 -2.263 1.00 0.00 N ATOM 0 H LYS A 47 -0.699 -2.514 -2.762 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.569 -2.753 -0.523 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.721 -1.213 -2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.374 -2.234 -3.411 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.956 -3.845 -2.799 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.925 -3.392 -1.107 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.996 -1.189 -1.739 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.136 -1.776 -3.384 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.479 -3.726 -2.540 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.389 -3.060 -0.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.456 -2.460 -2.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.531 -1.067 -1.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.618 -1.713 -3.276 1.00 0.00 H new ATOM 726 N CYS A 48 -2.520 -5.185 -0.926 1.00 0.00 N ATOM 727 CA CYS A 48 -2.441 -6.629 -1.111 1.00 0.00 C ATOM 728 C CYS A 48 -3.663 -7.149 -1.862 1.00 0.00 C ATOM 729 O CYS A 48 -4.793 -7.033 -1.386 1.00 0.00 O ATOM 730 CB CYS A 48 -2.324 -7.332 0.244 1.00 0.00 C ATOM 731 SG CYS A 48 -1.759 -9.060 0.139 1.00 0.00 S ATOM 0 H CYS A 48 -2.763 -4.894 0.021 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.553 -6.846 -1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.632 -6.772 0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.295 -7.308 0.739 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.113 -9.372 1.223 1.00 0.00 H new ATOM 736 N ARG A 49 -3.429 -7.724 -3.037 1.00 0.00 N ATOM 737 CA ARG A 49 -4.510 -8.260 -3.855 1.00 0.00 C ATOM 738 C ARG A 49 -5.012 -9.585 -3.289 1.00 0.00 C ATOM 739 O ARG A 49 -5.788 -10.291 -3.933 1.00 0.00 O ATOM 740 CB ARG A 49 -4.040 -8.455 -5.297 1.00 0.00 C ATOM 741 CG ARG A 49 -2.705 -9.172 -5.411 1.00 0.00 C ATOM 742 CD ARG A 49 -2.594 -9.941 -6.717 1.00 0.00 C ATOM 743 NE ARG A 49 -3.584 -11.011 -6.807 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.804 -11.717 -7.910 1.00 0.00 C ATOM 745 NH1 ARG A 49 -3.108 -11.469 -9.011 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.722 -12.676 -7.913 1.00 0.00 N ATOM 0 H ARG A 49 -2.500 -7.831 -3.444 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.331 -7.543 -3.843 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.795 -9.021 -5.843 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.962 -7.481 -5.780 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.895 -8.446 -5.345 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.587 -9.858 -4.573 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.724 -9.255 -7.554 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.593 -10.364 -6.805 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.137 -11.228 -5.977 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.401 -10.734 -9.013 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.280 -12.013 -9.856 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.259 -12.871 -7.068 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.891 -13.218 -8.761 1.00 0.00 H new ATOM 760 N GLN A 50 -4.564 -9.917 -2.083 1.00 0.00 N ATOM 761 CA GLN A 50 -4.967 -11.157 -1.432 1.00 0.00 C ATOM 762 C GLN A 50 -5.888 -10.878 -0.249 1.00 0.00 C ATOM 763 O GLN A 50 -7.040 -11.310 -0.229 1.00 0.00 O ATOM 764 CB GLN A 50 -3.736 -11.935 -0.963 1.00 0.00 C ATOM 765 CG GLN A 50 -2.815 -12.357 -2.096 1.00 0.00 C ATOM 766 CD GLN A 50 -3.254 -13.651 -2.753 1.00 0.00 C ATOM 767 OE1 GLN A 50 -4.435 -13.847 -3.040 1.00 0.00 O ATOM 768 NE2 GLN A 50 -2.301 -14.544 -2.997 1.00 0.00 N ATOM 0 H GLN A 50 -3.921 -9.344 -1.537 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.513 -11.758 -2.159 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.175 -11.321 -0.259 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.062 -12.823 -0.421 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.781 -11.566 -2.846 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.802 -12.475 -1.711 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.334 -14.341 -2.743 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.536 -15.433 -3.439 1.00 0.00 H new ATOM 777 N CYS A 51 -5.371 -10.152 0.737 1.00 0.00 N ATOM 778 CA CYS A 51 -6.146 -9.813 1.926 1.00 0.00 C ATOM 779 C CYS A 51 -6.736 -8.411 1.810 1.00 0.00 C ATOM 780 O CYS A 51 -7.516 -7.983 2.659 1.00 0.00 O ATOM 781 CB CYS A 51 -5.270 -9.910 3.176 1.00 0.00 C ATOM 782 SG CYS A 51 -3.742 -8.921 3.090 1.00 0.00 S ATOM 0 H CYS A 51 -4.419 -9.787 0.736 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.966 -10.526 2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.851 -9.587 4.040 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -5.006 -10.954 3.342 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.123 -9.175 1.975 1.00 0.00 H new ATOM 787 N ASN A 52 -6.354 -7.701 0.754 1.00 0.00 N ATOM 788 CA ASN A 52 -6.844 -6.345 0.527 1.00 0.00 C ATOM 789 C ASN A 52 -6.393 -5.410 1.644 1.00 0.00 C ATOM 790 O ASN A 52 -7.210 -4.734 2.269 1.00 0.00 O ATOM 791 CB ASN A 52 -8.372 -6.343 0.430 1.00 0.00 C ATOM 792 CG ASN A 52 -8.910 -7.586 -0.251 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.687 -8.341 0.334 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.498 -7.804 -1.495 1.00 0.00 N ATOM 0 H ASN A 52 -5.707 -8.041 0.042 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.426 -5.986 -0.414 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.797 -6.268 1.431 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.697 -5.461 -0.121 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.826 -8.624 -2.005 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -7.853 -7.151 -1.941 1.00 0.00 H new ATOM 801 N ALA A 53 -5.087 -5.376 1.888 1.00 0.00 N ATOM 802 CA ALA A 53 -4.526 -4.521 2.928 1.00 0.00 C ATOM 803 C ALA A 53 -3.757 -3.352 2.322 1.00 0.00 C ATOM 804 O ALA A 53 -2.593 -3.490 1.948 1.00 0.00 O ATOM 805 CB ALA A 53 -3.623 -5.331 3.847 1.00 0.00 C ATOM 0 H ALA A 53 -4.398 -5.930 1.380 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.350 -4.114 3.514 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.211 -4.680 4.618 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.201 -6.128 4.315 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.809 -5.766 3.267 1.00 0.00 H new ATOM 811 N ALA A 54 -4.416 -2.202 2.226 1.00 0.00 N ATOM 812 CA ALA A 54 -3.794 -1.009 1.667 1.00 0.00 C ATOM 813 C ALA A 54 -2.992 -0.260 2.726 1.00 0.00 C ATOM 814 O ALA A 54 -3.494 0.019 3.815 1.00 0.00 O ATOM 815 CB ALA A 54 -4.849 -0.098 1.060 1.00 0.00 C ATOM 0 H ALA A 54 -5.381 -2.072 2.529 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.106 -1.323 0.882 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.369 0.789 0.646 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.376 -0.629 0.267 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.560 0.200 1.831 1.00 0.00 H new ATOM 821 N ILE A 55 -1.744 0.062 2.400 1.00 0.00 N ATOM 822 CA ILE A 55 -0.874 0.779 3.324 1.00 0.00 C ATOM 823 C ILE A 55 0.015 1.772 2.583 1.00 0.00 C ATOM 824 O ILE A 55 -0.015 1.851 1.354 1.00 0.00 O ATOM 825 CB ILE A 55 0.014 -0.190 4.127 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.110 -0.771 3.232 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.828 -1.301 4.733 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.185 -1.511 3.996 1.00 0.00 C ATOM 0 H ILE A 55 -1.313 -0.162 1.503 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.522 1.320 4.013 1.00 0.00 H new ATOM 0 HB ILE A 55 0.489 0.362 4.938 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.656 -1.450 2.510 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.570 0.037 2.664 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.186 -1.977 5.297 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.575 -0.869 5.399 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.328 -1.854 3.938 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.928 -1.896 3.298 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.665 -0.831 4.699 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.737 -2.341 4.543 1.00 0.00 H new ATOM 840 N HIS A 56 0.806 2.527 3.339 1.00 0.00 N ATOM 841 CA HIS A 56 1.706 3.514 2.753 1.00 0.00 C ATOM 842 C HIS A 56 2.998 2.856 2.278 1.00 0.00 C ATOM 843 O HIS A 56 3.481 1.900 2.884 1.00 0.00 O ATOM 844 CB HIS A 56 2.024 4.612 3.770 1.00 0.00 C ATOM 845 CG HIS A 56 0.852 5.487 4.092 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.103 5.151 5.028 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.485 6.691 3.598 1.00 0.00 C ATOM 848 CE1 HIS A 56 -1.008 6.111 5.095 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.675 7.058 4.237 1.00 0.00 N ATOM 0 H HIS A 56 0.842 2.474 4.357 1.00 0.00 H new ATOM 0 HA HIS A 56 1.207 3.959 1.892 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.386 4.151 4.689 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.834 5.231 3.383 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.007 7.259 2.842 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.873 6.120 5.742 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.194 7.921 4.075 1.00 0.00 H new ATOM 857 N LYS A 57 3.552 3.374 1.187 1.00 0.00 N ATOM 858 CA LYS A 57 4.789 2.838 0.628 1.00 0.00 C ATOM 859 C LYS A 57 5.867 2.725 1.701 1.00 0.00 C ATOM 860 O LYS A 57 6.799 1.932 1.578 1.00 0.00 O ATOM 861 CB LYS A 57 5.284 3.727 -0.515 1.00 0.00 C ATOM 862 CG LYS A 57 6.248 3.027 -1.457 1.00 0.00 C ATOM 863 CD LYS A 57 7.141 4.020 -2.180 1.00 0.00 C ATOM 864 CE LYS A 57 8.222 4.569 -1.261 1.00 0.00 C ATOM 865 NZ LYS A 57 9.217 3.526 -0.890 1.00 0.00 N ATOM 0 H LYS A 57 3.164 4.164 0.672 1.00 0.00 H new ATOM 0 HA LYS A 57 4.581 1.841 0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.426 4.082 -1.085 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.774 4.606 -0.095 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.864 2.326 -0.894 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.686 2.443 -2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.604 3.536 -3.040 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.537 4.842 -2.564 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.731 5.397 -1.754 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.762 4.969 -0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.080 3.982 -0.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.817 2.912 -0.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.450 2.955 -1.727 1.00 0.00 H new ATOM 879 N LYS A 58 5.732 3.523 2.755 1.00 0.00 N ATOM 880 CA LYS A 58 6.692 3.510 3.853 1.00 0.00 C ATOM 881 C LYS A 58 6.240 2.566 4.962 1.00 0.00 C ATOM 882 O LYS A 58 7.062 1.974 5.661 1.00 0.00 O ATOM 883 CB LYS A 58 6.874 4.922 4.414 1.00 0.00 C ATOM 884 CG LYS A 58 5.636 5.465 5.108 1.00 0.00 C ATOM 885 CD LYS A 58 5.986 6.580 6.080 1.00 0.00 C ATOM 886 CE LYS A 58 4.992 6.649 7.229 1.00 0.00 C ATOM 887 NZ LYS A 58 5.146 7.901 8.021 1.00 0.00 N ATOM 0 H LYS A 58 4.967 4.187 2.872 1.00 0.00 H new ATOM 0 HA LYS A 58 7.646 3.153 3.464 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.704 4.919 5.120 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.149 5.594 3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.934 5.838 4.362 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.134 4.659 5.643 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.989 6.419 6.474 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.000 7.533 5.552 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.977 6.591 6.835 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.131 5.787 7.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.451 7.910 8.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.106 7.945 8.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.989 8.723 7.404 1.00 0.00 H new ATOM 901 N CYS A 59 4.927 2.428 5.117 1.00 0.00 N ATOM 902 CA CYS A 59 4.364 1.555 6.139 1.00 0.00 C ATOM 903 C CYS A 59 4.712 0.095 5.859 1.00 0.00 C ATOM 904 O CYS A 59 4.663 -0.748 6.755 1.00 0.00 O ATOM 905 CB CYS A 59 2.846 1.724 6.206 1.00 0.00 C ATOM 906 SG CYS A 59 2.303 3.214 7.103 1.00 0.00 S ATOM 0 H CYS A 59 4.233 2.911 4.547 1.00 0.00 H new ATOM 0 HA CYS A 59 4.796 1.837 7.099 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.450 1.759 5.191 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.414 0.846 6.686 1.00 0.00 H new ATOM 0 HG CYS A 59 1.343 3.791 6.444 1.00 0.00 H new ATOM 911 N ILE A 60 5.063 -0.194 4.611 1.00 0.00 N ATOM 912 CA ILE A 60 5.420 -1.551 4.214 1.00 0.00 C ATOM 913 C ILE A 60 6.599 -2.070 5.030 1.00 0.00 C ATOM 914 O ILE A 60 6.596 -3.214 5.485 1.00 0.00 O ATOM 915 CB ILE A 60 5.774 -1.624 2.717 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.432 -3.006 2.156 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.248 -1.311 2.505 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.605 -3.110 0.657 1.00 0.00 C ATOM 0 H ILE A 60 5.108 0.492 3.858 1.00 0.00 H new ATOM 0 HA ILE A 60 4.547 -2.176 4.404 1.00 0.00 H new ATOM 0 HB ILE A 60 5.184 -0.879 2.183 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.064 -3.752 2.639 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.401 -3.248 2.412 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.483 -1.367 1.442 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.463 -0.307 2.872 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.855 -2.034 3.049 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.345 -4.117 0.330 1.00 0.00 H new ATOM 0 HD12 ILE A 60 4.953 -2.388 0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.642 -2.900 0.395 1.00 0.00 H new ATOM 930 N ASP A 61 7.605 -1.221 5.212 1.00 0.00 N ATOM 931 CA ASP A 61 8.790 -1.593 5.976 1.00 0.00 C ATOM 932 C ASP A 61 8.490 -1.606 7.472 1.00 0.00 C ATOM 933 O ASP A 61 9.353 -1.935 8.287 1.00 0.00 O ATOM 934 CB ASP A 61 9.937 -0.627 5.681 1.00 0.00 C ATOM 935 CG ASP A 61 10.427 -0.729 4.250 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.764 -1.852 3.817 1.00 0.00 O ATOM 937 OD2 ASP A 61 10.475 0.312 3.563 1.00 0.00 O ATOM 0 H ASP A 61 7.623 -0.271 4.841 1.00 0.00 H new ATOM 0 HA ASP A 61 9.086 -2.598 5.675 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.608 0.393 5.877 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.764 -0.832 6.361 1.00 0.00 H new ATOM 942 N LYS A 62 7.262 -1.243 7.828 1.00 0.00 N ATOM 943 CA LYS A 62 6.848 -1.212 9.225 1.00 0.00 C ATOM 944 C LYS A 62 6.075 -2.475 9.590 1.00 0.00 C ATOM 945 O LYS A 62 6.232 -3.013 10.687 1.00 0.00 O ATOM 946 CB LYS A 62 5.984 0.023 9.494 1.00 0.00 C ATOM 947 CG LYS A 62 6.675 1.333 9.159 1.00 0.00 C ATOM 948 CD LYS A 62 7.800 1.635 10.135 1.00 0.00 C ATOM 949 CE LYS A 62 8.324 3.052 9.959 1.00 0.00 C ATOM 950 NZ LYS A 62 8.957 3.568 11.205 1.00 0.00 N ATOM 0 H LYS A 62 6.536 -0.966 7.167 1.00 0.00 H new ATOM 0 HA LYS A 62 7.744 -1.163 9.844 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.065 -0.053 8.912 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.696 0.032 10.545 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.074 1.286 8.146 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.948 2.145 9.178 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.443 1.502 11.156 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.613 0.924 9.987 1.00 0.00 H new ATOM 0 HE2 LYS A 62 9.051 3.072 9.147 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.504 3.709 9.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 9.301 4.536 11.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.257 3.573 11.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 9.756 2.956 11.468 1.00 0.00 H new ATOM 964 N ILE A 63 5.242 -2.943 8.668 1.00 0.00 N ATOM 965 CA ILE A 63 4.448 -4.144 8.893 1.00 0.00 C ATOM 966 C ILE A 63 5.202 -5.146 9.761 1.00 0.00 C ATOM 967 O ILE A 63 6.420 -5.288 9.648 1.00 0.00 O ATOM 968 CB ILE A 63 4.060 -4.821 7.565 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.221 -3.870 6.709 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.301 -6.112 7.831 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.898 -4.419 5.337 1.00 0.00 C ATOM 0 H ILE A 63 5.099 -2.508 7.756 1.00 0.00 H new ATOM 0 HA ILE A 63 3.540 -3.830 9.409 1.00 0.00 H new ATOM 0 HB ILE A 63 4.971 -5.064 7.018 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.290 -3.649 7.232 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.756 -2.927 6.598 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.034 -6.579 6.883 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.930 -6.792 8.406 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.395 -5.892 8.395 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.301 -3.692 4.786 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.824 -4.614 4.796 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.336 -5.347 5.440 1.00 0.00 H new