USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 309 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 Single : A 12 THR OG1 : rot 180:sc= -0.163 USER MOD Single : A 15 GLN : amide:sc= -1.11 K(o=-1.1,f=-3.5!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.95 K(o=-0.95,f=-0.18) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00392 USER MOD Single : A 23 TYR OH : rot 124:sc= 0.69 USER MOD Single : A 24 MET CE :methyl 160:sc= -0.136 (180deg=-0.645) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -1.66 K(o=-1.7,f=-0.65) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N GLY A 10 -15.551 8.472 -1.230 1.00 0.00 N ATOM 130 CA GLY A 10 -14.658 9.616 -1.278 1.00 0.00 C ATOM 131 C GLY A 10 -13.405 9.427 -0.443 1.00 0.00 C ATOM 132 O GLY A 10 -12.466 10.218 -0.538 1.00 0.00 O ATOM 0 HA2 GLY A 10 -14.373 9.804 -2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.191 10.500 -0.928 1.00 0.00 H new ATOM 136 N LEU A 11 -13.383 8.380 0.379 1.00 0.00 N ATOM 137 CA LEU A 11 -12.231 8.100 1.230 1.00 0.00 C ATOM 138 C LEU A 11 -11.055 7.544 0.426 1.00 0.00 C ATOM 139 O LEU A 11 -9.977 7.317 0.974 1.00 0.00 O ATOM 140 CB LEU A 11 -12.615 7.115 2.336 1.00 0.00 C ATOM 141 CG LEU A 11 -13.617 7.645 3.360 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.906 6.591 4.418 1.00 0.00 C ATOM 143 CD2 LEU A 11 -13.098 8.922 4.003 1.00 0.00 C ATOM 0 H LEU A 11 -14.149 7.713 0.473 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.917 9.043 1.677 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.031 6.219 1.874 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.709 6.812 2.861 1.00 0.00 H new ATOM 0 HG LEU A 11 -14.548 7.876 2.843 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -14.622 6.986 5.139 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.322 5.703 3.943 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.981 6.328 4.932 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -13.825 9.285 4.730 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.153 8.718 4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -12.944 9.680 3.235 1.00 0.00 H new ATOM 155 N THR A 12 -11.259 7.328 -0.873 1.00 0.00 N ATOM 156 CA THR A 12 -10.203 6.802 -1.730 1.00 0.00 C ATOM 157 C THR A 12 -9.090 7.827 -1.908 1.00 0.00 C ATOM 158 O THR A 12 -7.927 7.554 -1.606 1.00 0.00 O ATOM 159 CB THR A 12 -10.772 6.406 -3.093 1.00 0.00 C ATOM 160 OG1 THR A 12 -11.394 7.514 -3.719 1.00 0.00 O ATOM 161 CG2 THR A 12 -11.788 5.288 -3.016 1.00 0.00 C ATOM 0 H THR A 12 -12.142 7.509 -1.351 1.00 0.00 H new ATOM 0 HA THR A 12 -9.785 5.917 -1.250 1.00 0.00 H new ATOM 0 HB THR A 12 -9.917 6.056 -3.672 1.00 0.00 H new ATOM 0 HG1 THR A 12 -11.750 7.240 -4.590 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.151 5.057 -4.017 1.00 0.00 H new ATOM 0 HG22 THR A 12 -11.322 4.402 -2.585 1.00 0.00 H new ATOM 0 HG23 THR A 12 -12.624 5.599 -2.390 1.00 0.00 H new ATOM 169 N ASP A 13 -9.450 9.012 -2.392 1.00 0.00 N ATOM 170 CA ASP A 13 -8.475 10.076 -2.598 1.00 0.00 C ATOM 171 C ASP A 13 -7.814 10.448 -1.277 1.00 0.00 C ATOM 172 O ASP A 13 -6.600 10.654 -1.209 1.00 0.00 O ATOM 173 CB ASP A 13 -9.146 11.305 -3.215 1.00 0.00 C ATOM 174 CG ASP A 13 -9.779 11.004 -4.559 1.00 0.00 C ATOM 175 OD1 ASP A 13 -9.046 10.588 -5.481 1.00 0.00 O ATOM 176 OD2 ASP A 13 -11.008 11.185 -4.691 1.00 0.00 O ATOM 0 H ASP A 13 -10.406 9.258 -2.648 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.710 9.715 -3.286 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.909 11.680 -2.533 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.407 12.098 -3.334 1.00 0.00 H new ATOM 181 N GLU A 14 -8.622 10.514 -0.225 1.00 0.00 N ATOM 182 CA GLU A 14 -8.121 10.841 1.101 1.00 0.00 C ATOM 183 C GLU A 14 -7.165 9.761 1.575 1.00 0.00 C ATOM 184 O GLU A 14 -6.159 10.039 2.228 1.00 0.00 O ATOM 185 CB GLU A 14 -9.278 10.995 2.090 1.00 0.00 C ATOM 186 CG GLU A 14 -8.832 11.341 3.502 1.00 0.00 C ATOM 187 CD GLU A 14 -9.996 11.488 4.464 1.00 0.00 C ATOM 188 OE1 GLU A 14 -11.154 11.321 4.028 1.00 0.00 O ATOM 189 OE2 GLU A 14 -9.749 11.773 5.655 1.00 0.00 O ATOM 0 H GLU A 14 -9.627 10.345 -0.267 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.586 11.789 1.047 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.951 11.773 1.730 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.849 10.067 2.116 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -8.160 10.564 3.867 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.263 12.271 3.481 1.00 0.00 H new ATOM 196 N GLN A 15 -7.490 8.528 1.225 1.00 0.00 N ATOM 197 CA GLN A 15 -6.668 7.384 1.592 1.00 0.00 C ATOM 198 C GLN A 15 -5.276 7.517 0.988 1.00 0.00 C ATOM 199 O GLN A 15 -4.269 7.349 1.674 1.00 0.00 O ATOM 200 CB GLN A 15 -7.324 6.083 1.122 1.00 0.00 C ATOM 201 CG GLN A 15 -6.520 4.838 1.456 1.00 0.00 C ATOM 202 CD GLN A 15 -6.301 4.667 2.947 1.00 0.00 C ATOM 203 OE1 GLN A 15 -5.707 5.522 3.602 1.00 0.00 O ATOM 204 NE2 GLN A 15 -6.782 3.554 3.491 1.00 0.00 N ATOM 0 H GLN A 15 -8.322 8.291 0.684 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.578 7.357 2.678 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.311 6.000 1.576 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.472 6.130 0.043 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.036 3.961 1.066 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.554 4.889 0.954 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.268 2.871 2.910 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.665 3.382 4.490 1.00 0.00 H new ATOM 213 N ALA A 16 -5.233 7.830 -0.302 1.00 0.00 N ATOM 214 CA ALA A 16 -3.968 8.000 -1.004 1.00 0.00 C ATOM 215 C ALA A 16 -3.152 9.117 -0.378 1.00 0.00 C ATOM 216 O ALA A 16 -1.939 9.002 -0.203 1.00 0.00 O ATOM 217 CB ALA A 16 -4.212 8.276 -2.480 1.00 0.00 C ATOM 0 H ALA A 16 -6.060 7.971 -0.882 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.400 7.074 -0.916 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.257 8.400 -2.990 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.753 7.439 -2.922 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.802 9.186 -2.587 1.00 0.00 H new ATOM 223 N GLN A 17 -3.836 10.196 -0.042 1.00 0.00 N ATOM 224 CA GLN A 17 -3.197 11.350 0.574 1.00 0.00 C ATOM 225 C GLN A 17 -2.596 10.974 1.925 1.00 0.00 C ATOM 226 O GLN A 17 -1.469 11.356 2.245 1.00 0.00 O ATOM 227 CB GLN A 17 -4.204 12.487 0.748 1.00 0.00 C ATOM 228 CG GLN A 17 -3.611 13.736 1.379 1.00 0.00 C ATOM 229 CD GLN A 17 -4.629 14.848 1.539 1.00 0.00 C ATOM 230 OE1 GLN A 17 -5.640 14.687 2.221 1.00 0.00 O ATOM 231 NE2 GLN A 17 -4.365 15.986 0.907 1.00 0.00 N ATOM 0 H GLN A 17 -4.841 10.299 -0.186 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.395 11.687 -0.083 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.620 12.745 -0.226 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.031 12.137 1.365 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.197 13.484 2.355 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.784 14.091 0.764 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.514 16.076 0.352 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.013 16.770 0.977 1.00 0.00 H new ATOM 240 N GLU A 18 -3.358 10.221 2.713 1.00 0.00 N ATOM 241 CA GLU A 18 -2.908 9.790 4.029 1.00 0.00 C ATOM 242 C GLU A 18 -1.664 8.914 3.914 1.00 0.00 C ATOM 243 O GLU A 18 -0.731 9.039 4.707 1.00 0.00 O ATOM 244 CB GLU A 18 -4.021 9.025 4.747 1.00 0.00 C ATOM 245 CG GLU A 18 -3.633 8.547 6.137 1.00 0.00 C ATOM 246 CD GLU A 18 -4.751 7.794 6.832 1.00 0.00 C ATOM 247 OE1 GLU A 18 -5.834 7.645 6.226 1.00 0.00 O ATOM 248 OE2 GLU A 18 -4.546 7.354 7.983 1.00 0.00 O ATOM 0 H GLU A 18 -4.292 9.897 2.461 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.656 10.677 4.610 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.899 9.666 4.824 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.307 8.164 4.143 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.757 7.902 6.063 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.346 9.405 6.745 1.00 0.00 H new ATOM 255 N LEU A 19 -1.656 8.034 2.920 1.00 0.00 N ATOM 256 CA LEU A 19 -0.523 7.144 2.700 1.00 0.00 C ATOM 257 C LEU A 19 0.691 7.931 2.223 1.00 0.00 C ATOM 258 O LEU A 19 1.824 7.629 2.595 1.00 0.00 O ATOM 259 CB LEU A 19 -0.880 6.063 1.679 1.00 0.00 C ATOM 260 CG LEU A 19 -2.010 5.121 2.100 1.00 0.00 C ATOM 261 CD1 LEU A 19 -2.288 4.099 1.009 1.00 0.00 C ATOM 262 CD2 LEU A 19 -1.662 4.427 3.408 1.00 0.00 C ATOM 0 H LEU A 19 -2.420 7.918 2.254 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.279 6.664 3.648 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.161 6.547 0.744 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.011 5.469 1.476 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.913 5.712 2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.094 3.438 1.327 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.580 4.614 0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.389 3.511 0.823 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.476 3.760 3.694 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.747 3.849 3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.514 5.174 4.188 1.00 0.00 H new ATOM 274 N HIS A 20 0.446 8.947 1.403 1.00 0.00 N ATOM 275 CA HIS A 20 1.519 9.784 0.880 1.00 0.00 C ATOM 276 C HIS A 20 2.252 10.489 2.017 1.00 0.00 C ATOM 277 O HIS A 20 3.476 10.411 2.128 1.00 0.00 O ATOM 278 CB HIS A 20 0.958 10.815 -0.100 1.00 0.00 C ATOM 279 CG HIS A 20 2.005 11.687 -0.720 1.00 0.00 C ATOM 280 ND1 HIS A 20 1.712 12.700 -1.609 1.00 0.00 N ATOM 281 CD2 HIS A 20 3.353 11.693 -0.579 1.00 0.00 C ATOM 282 CE1 HIS A 20 2.832 13.290 -1.987 1.00 0.00 C ATOM 283 NE2 HIS A 20 3.841 12.699 -1.377 1.00 0.00 N ATOM 0 H HIS A 20 -0.487 9.211 1.086 1.00 0.00 H new ATOM 0 HA HIS A 20 2.227 9.144 0.353 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.416 10.295 -0.890 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.236 11.444 0.421 1.00 0.00 H new ATOM 0 HD2 HIS A 20 3.935 11.030 0.044 1.00 0.00 H new ATOM 0 HE1 HIS A 20 2.908 14.116 -2.678 1.00 0.00 H new ATOM 0 HE2 HIS A 20 4.825 12.949 -1.481 1.00 0.00 H new ATOM 292 N SER A 21 1.490 11.178 2.860 1.00 0.00 N ATOM 293 CA SER A 21 2.059 11.902 3.992 1.00 0.00 C ATOM 294 C SER A 21 2.764 10.948 4.951 1.00 0.00 C ATOM 295 O SER A 21 3.861 11.234 5.430 1.00 0.00 O ATOM 296 CB SER A 21 0.965 12.671 4.734 1.00 0.00 C ATOM 297 OG SER A 21 -0.029 11.793 5.230 1.00 0.00 O ATOM 0 H SER A 21 0.476 11.251 2.781 1.00 0.00 H new ATOM 0 HA SER A 21 2.794 12.609 3.606 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.405 13.230 5.560 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.509 13.399 4.063 1.00 0.00 H new ATOM 0 HG SER A 21 -0.716 12.309 5.701 1.00 0.00 H new ATOM 303 N VAL A 22 2.132 9.812 5.222 1.00 0.00 N ATOM 304 CA VAL A 22 2.703 8.814 6.117 1.00 0.00 C ATOM 305 C VAL A 22 3.937 8.180 5.498 1.00 0.00 C ATOM 306 O VAL A 22 4.916 7.909 6.191 1.00 0.00 O ATOM 307 CB VAL A 22 1.682 7.714 6.471 1.00 0.00 C ATOM 308 CG1 VAL A 22 2.289 6.698 7.431 1.00 0.00 C ATOM 309 CG2 VAL A 22 0.423 8.330 7.064 1.00 0.00 C ATOM 0 H VAL A 22 1.223 9.559 4.834 1.00 0.00 H new ATOM 0 HA VAL A 22 2.983 9.331 7.035 1.00 0.00 H new ATOM 0 HB VAL A 22 1.411 7.190 5.554 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.550 5.932 7.666 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.158 6.233 6.966 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.594 7.201 8.349 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.288 7.541 7.309 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.679 8.881 7.969 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.025 9.010 6.340 1.00 0.00 H new ATOM 319 N TYR A 23 3.893 7.946 4.193 1.00 0.00 N ATOM 320 CA TYR A 23 5.028 7.350 3.506 1.00 0.00 C ATOM 321 C TYR A 23 6.250 8.245 3.667 1.00 0.00 C ATOM 322 O TYR A 23 7.329 7.778 4.028 1.00 0.00 O ATOM 323 CB TYR A 23 4.705 7.149 2.022 1.00 0.00 C ATOM 324 CG TYR A 23 5.801 6.459 1.239 1.00 0.00 C ATOM 325 CD1 TYR A 23 7.035 7.068 1.036 1.00 0.00 C ATOM 326 CD2 TYR A 23 5.600 5.193 0.704 1.00 0.00 C ATOM 327 CE1 TYR A 23 8.034 6.435 0.321 1.00 0.00 C ATOM 328 CE2 TYR A 23 6.595 4.554 -0.012 1.00 0.00 C ATOM 329 CZ TYR A 23 7.809 5.179 -0.201 1.00 0.00 C ATOM 330 OH TYR A 23 8.803 4.546 -0.913 1.00 0.00 O ATOM 0 H TYR A 23 3.093 8.157 3.596 1.00 0.00 H new ATOM 0 HA TYR A 23 5.241 6.375 3.946 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.789 6.564 1.937 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.506 8.121 1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.215 8.052 1.444 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.650 4.700 0.850 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.986 6.922 0.172 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.422 3.570 -0.421 1.00 0.00 H new ATOM 0 HH TYR A 23 8.991 3.674 -0.508 1.00 0.00 H new ATOM 340 N MET A 24 6.066 9.541 3.427 1.00 0.00 N ATOM 341 CA MET A 24 7.152 10.500 3.579 1.00 0.00 C ATOM 342 C MET A 24 7.485 10.693 5.043 1.00 0.00 C ATOM 343 O MET A 24 8.647 10.634 5.445 1.00 0.00 O ATOM 344 CB MET A 24 6.803 11.836 2.921 1.00 0.00 C ATOM 345 CG MET A 24 7.901 12.879 3.042 1.00 0.00 C ATOM 346 SD MET A 24 9.446 12.353 2.275 1.00 0.00 S ATOM 347 CE MET A 24 8.918 12.114 0.580 1.00 0.00 C ATOM 0 H MET A 24 5.180 9.948 3.128 1.00 0.00 H new ATOM 0 HA MET A 24 8.031 10.100 3.074 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.589 11.667 1.866 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.891 12.227 3.373 1.00 0.00 H new ATOM 0 HG2 MET A 24 7.567 13.807 2.579 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.078 13.094 4.096 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.786 12.138 -0.078 1.00 0.00 H new ATOM 0 HE2 MET A 24 8.419 11.149 0.487 1.00 0.00 H new ATOM 0 HE3 MET A 24 8.227 12.909 0.299 1.00 0.00 H new ATOM 357 N SER A 25 6.450 10.892 5.844 1.00 0.00 N ATOM 358 CA SER A 25 6.619 11.055 7.275 1.00 0.00 C ATOM 359 C SER A 25 7.352 9.842 7.823 1.00 0.00 C ATOM 360 O SER A 25 8.154 9.941 8.751 1.00 0.00 O ATOM 361 CB SER A 25 5.263 11.214 7.966 1.00 0.00 C ATOM 362 OG SER A 25 5.419 11.380 9.365 1.00 0.00 O ATOM 0 H SER A 25 5.483 10.944 5.524 1.00 0.00 H new ATOM 0 HA SER A 25 7.200 11.956 7.470 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.739 12.075 7.551 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.645 10.338 7.767 1.00 0.00 H new ATOM 0 HG SER A 25 4.538 11.481 9.783 1.00 0.00 H new ATOM 368 N GLY A 26 7.060 8.693 7.222 1.00 0.00 N ATOM 369 CA GLY A 26 7.687 7.452 7.636 1.00 0.00 C ATOM 370 C GLY A 26 8.349 6.723 6.482 1.00 0.00 C ATOM 371 O GLY A 26 8.066 5.551 6.237 1.00 0.00 O ATOM 0 H GLY A 26 6.397 8.600 6.452 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.432 7.663 8.403 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.937 6.803 8.089 1.00 0.00 H new ATOM 375 N LEU A 27 9.234 7.419 5.770 1.00 0.00 N ATOM 376 CA LEU A 27 9.941 6.833 4.633 1.00 0.00 C ATOM 377 C LEU A 27 10.493 5.446 4.961 1.00 0.00 C ATOM 378 O LEU A 27 10.673 4.617 4.069 1.00 0.00 O ATOM 379 CB LEU A 27 11.072 7.763 4.177 1.00 0.00 C ATOM 380 CG LEU A 27 12.074 8.168 5.263 1.00 0.00 C ATOM 381 CD1 LEU A 27 12.908 6.975 5.709 1.00 0.00 C ATOM 382 CD2 LEU A 27 12.972 9.291 4.763 1.00 0.00 C ATOM 0 H LEU A 27 9.479 8.391 5.961 1.00 0.00 H new ATOM 0 HA LEU A 27 9.223 6.716 3.821 1.00 0.00 H new ATOM 0 HB2 LEU A 27 11.617 7.274 3.369 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.629 8.668 3.761 1.00 0.00 H new ATOM 0 HG LEU A 27 11.513 8.528 6.126 1.00 0.00 H new ATOM 0 HD11 LEU A 27 13.611 7.290 6.480 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.252 6.202 6.110 1.00 0.00 H new ATOM 0 HD13 LEU A 27 13.459 6.577 4.857 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.678 9.568 5.546 1.00 0.00 H new ATOM 0 HD22 LEU A 27 13.519 8.954 3.883 1.00 0.00 H new ATOM 0 HD23 LEU A 27 12.362 10.156 4.502 1.00 0.00 H new ATOM 394 N TRP A 28 10.760 5.195 6.241 1.00 0.00 N ATOM 395 CA TRP A 28 11.290 3.903 6.670 1.00 0.00 C ATOM 396 C TRP A 28 10.420 2.755 6.163 1.00 0.00 C ATOM 397 O TRP A 28 10.894 1.631 5.999 1.00 0.00 O ATOM 398 CB TRP A 28 11.396 3.838 8.197 1.00 0.00 C ATOM 399 CG TRP A 28 10.078 3.973 8.897 1.00 0.00 C ATOM 400 CD1 TRP A 28 9.295 5.090 8.967 1.00 0.00 C ATOM 401 CD2 TRP A 28 9.385 2.952 9.623 1.00 0.00 C ATOM 402 NE1 TRP A 28 8.160 4.827 9.695 1.00 0.00 N ATOM 403 CE2 TRP A 28 8.191 3.521 10.108 1.00 0.00 C ATOM 404 CE3 TRP A 28 9.657 1.611 9.911 1.00 0.00 C ATOM 405 CZ2 TRP A 28 7.273 2.795 10.863 1.00 0.00 C ATOM 406 CZ3 TRP A 28 8.745 0.892 10.661 1.00 0.00 C ATOM 407 CH2 TRP A 28 7.565 1.485 11.128 1.00 0.00 C ATOM 0 H TRP A 28 10.619 5.866 6.996 1.00 0.00 H new ATOM 0 HA TRP A 28 12.287 3.799 6.242 1.00 0.00 H new ATOM 0 HB2 TRP A 28 11.853 2.890 8.481 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.063 4.629 8.540 1.00 0.00 H new ATOM 0 HD1 TRP A 28 9.534 6.042 8.516 1.00 0.00 H new ATOM 0 HE1 TRP A 28 7.416 5.495 9.895 1.00 0.00 H new ATOM 0 HE3 TRP A 28 10.564 1.145 9.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 6.363 3.250 11.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 8.946 -0.144 10.891 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.871 0.896 11.709 1.00 0.00 H new ATOM 418 N LEU A 29 9.148 3.047 5.914 1.00 0.00 N ATOM 419 CA LEU A 29 8.215 2.040 5.422 1.00 0.00 C ATOM 420 C LEU A 29 8.678 1.478 4.083 1.00 0.00 C ATOM 421 O LEU A 29 8.421 0.318 3.762 1.00 0.00 O ATOM 422 CB LEU A 29 6.812 2.635 5.282 1.00 0.00 C ATOM 423 CG LEU A 29 6.182 3.122 6.589 1.00 0.00 C ATOM 424 CD1 LEU A 29 4.804 3.710 6.328 1.00 0.00 C ATOM 425 CD2 LEU A 29 6.095 1.983 7.594 1.00 0.00 C ATOM 0 H LEU A 29 8.740 3.972 6.045 1.00 0.00 H new ATOM 0 HA LEU A 29 8.184 1.226 6.146 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.856 3.471 4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.158 1.884 4.839 1.00 0.00 H new ATOM 0 HG LEU A 29 6.816 3.903 7.008 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.370 4.051 7.268 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.892 4.552 5.642 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.161 2.948 5.887 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.645 2.346 8.518 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.482 1.181 7.183 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.096 1.605 7.803 1.00 0.00 H new ATOM 437 N PHE A 30 9.366 2.308 3.303 1.00 0.00 N ATOM 438 CA PHE A 30 9.868 1.894 1.999 1.00 0.00 C ATOM 439 C PHE A 30 10.817 0.707 2.143 1.00 0.00 C ATOM 440 O PHE A 30 10.821 -0.205 1.318 1.00 0.00 O ATOM 441 CB PHE A 30 10.590 3.061 1.315 1.00 0.00 C ATOM 442 CG PHE A 30 11.004 2.789 -0.110 1.00 0.00 C ATOM 443 CD1 PHE A 30 10.570 1.654 -0.782 1.00 0.00 C ATOM 444 CD2 PHE A 30 11.825 3.683 -0.780 1.00 0.00 C ATOM 445 CE1 PHE A 30 10.951 1.416 -2.089 1.00 0.00 C ATOM 446 CE2 PHE A 30 12.209 3.449 -2.087 1.00 0.00 C ATOM 447 CZ PHE A 30 11.772 2.315 -2.742 1.00 0.00 C ATOM 0 H PHE A 30 9.588 3.272 3.553 1.00 0.00 H new ATOM 0 HA PHE A 30 9.021 1.591 1.384 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.938 3.935 1.331 1.00 0.00 H new ATOM 0 HB3 PHE A 30 11.477 3.314 1.896 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.927 0.949 -0.277 1.00 0.00 H new ATOM 0 HD2 PHE A 30 12.169 4.573 -0.274 1.00 0.00 H new ATOM 0 HE1 PHE A 30 10.607 0.528 -2.599 1.00 0.00 H new ATOM 0 HE2 PHE A 30 12.851 4.153 -2.596 1.00 0.00 H new ATOM 0 HZ PHE A 30 12.071 2.131 -3.763 1.00 0.00 H new ATOM 457 N SER A 31 11.618 0.729 3.201 1.00 0.00 N ATOM 458 CA SER A 31 12.571 -0.344 3.460 1.00 0.00 C ATOM 459 C SER A 31 11.851 -1.668 3.698 1.00 0.00 C ATOM 460 O SER A 31 12.273 -2.712 3.201 1.00 0.00 O ATOM 461 CB SER A 31 13.441 0.000 4.670 1.00 0.00 C ATOM 462 OG SER A 31 14.167 1.198 4.452 1.00 0.00 O ATOM 0 H SER A 31 11.627 1.478 3.894 1.00 0.00 H new ATOM 0 HA SER A 31 13.207 -0.450 2.581 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.813 0.107 5.555 1.00 0.00 H new ATOM 0 HB3 SER A 31 14.134 -0.818 4.868 1.00 0.00 H new ATOM 0 HG SER A 31 14.714 1.397 5.240 1.00 0.00 H new ATOM 468 N ALA A 32 10.749 -1.612 4.439 1.00 0.00 N ATOM 469 CA ALA A 32 9.956 -2.804 4.714 1.00 0.00 C ATOM 470 C ALA A 32 9.298 -3.259 3.430 1.00 0.00 C ATOM 471 O ALA A 32 9.219 -4.447 3.121 1.00 0.00 O ATOM 472 CB ALA A 32 8.915 -2.524 5.788 1.00 0.00 C ATOM 0 H ALA A 32 10.386 -0.756 4.859 1.00 0.00 H new ATOM 0 HA ALA A 32 10.605 -3.595 5.088 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.335 -3.427 5.977 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.414 -2.214 6.706 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.249 -1.729 5.451 1.00 0.00 H new ATOM 478 N VAL A 33 8.846 -2.271 2.685 1.00 0.00 N ATOM 479 CA VAL A 33 8.203 -2.477 1.409 1.00 0.00 C ATOM 480 C VAL A 33 9.139 -3.197 0.437 1.00 0.00 C ATOM 481 O VAL A 33 8.747 -4.159 -0.223 1.00 0.00 O ATOM 482 CB VAL A 33 7.791 -1.111 0.836 1.00 0.00 C ATOM 483 CG1 VAL A 33 7.506 -1.191 -0.659 1.00 0.00 C ATOM 484 CG2 VAL A 33 6.579 -0.573 1.581 1.00 0.00 C ATOM 0 H VAL A 33 8.917 -1.290 2.955 1.00 0.00 H new ATOM 0 HA VAL A 33 7.321 -3.103 1.548 1.00 0.00 H new ATOM 0 HB VAL A 33 8.627 -0.425 0.974 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.218 -0.207 -1.028 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.401 -1.527 -1.183 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.695 -1.897 -0.837 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.297 0.395 1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.748 -1.270 1.474 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.823 -0.458 2.637 1.00 0.00 H new ATOM 494 N ALA A 34 10.376 -2.715 0.355 1.00 0.00 N ATOM 495 CA ALA A 34 11.369 -3.301 -0.537 1.00 0.00 C ATOM 496 C ALA A 34 11.753 -4.717 -0.111 1.00 0.00 C ATOM 497 O ALA A 34 11.780 -5.631 -0.933 1.00 0.00 O ATOM 498 CB ALA A 34 12.607 -2.418 -0.595 1.00 0.00 C ATOM 0 H ALA A 34 10.714 -1.919 0.896 1.00 0.00 H new ATOM 0 HA ALA A 34 10.922 -3.365 -1.529 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.342 -2.865 -1.264 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.332 -1.430 -0.966 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.035 -2.325 0.403 1.00 0.00 H new ATOM 504 N ILE A 35 12.053 -4.895 1.174 1.00 0.00 N ATOM 505 CA ILE A 35 12.442 -6.205 1.686 1.00 0.00 C ATOM 506 C ILE A 35 11.320 -7.218 1.505 1.00 0.00 C ATOM 507 O ILE A 35 11.533 -8.313 0.985 1.00 0.00 O ATOM 508 CB ILE A 35 12.838 -6.139 3.176 1.00 0.00 C ATOM 509 CG1 ILE A 35 13.353 -7.499 3.653 1.00 0.00 C ATOM 510 CG2 ILE A 35 11.672 -5.677 4.034 1.00 0.00 C ATOM 511 CD1 ILE A 35 13.777 -7.509 5.106 1.00 0.00 C ATOM 0 H ILE A 35 12.034 -4.154 1.874 1.00 0.00 H new ATOM 0 HA ILE A 35 13.310 -6.525 1.110 1.00 0.00 H new ATOM 0 HB ILE A 35 13.639 -5.408 3.280 1.00 0.00 H new ATOM 0 HG12 ILE A 35 12.573 -8.246 3.505 1.00 0.00 H new ATOM 0 HG13 ILE A 35 14.200 -7.795 3.034 1.00 0.00 H new ATOM 0 HG21 ILE A 35 11.981 -5.640 5.079 1.00 0.00 H new ATOM 0 HG22 ILE A 35 11.356 -4.684 3.714 1.00 0.00 H new ATOM 0 HG23 ILE A 35 10.842 -6.375 3.926 1.00 0.00 H new ATOM 0 HD11 ILE A 35 14.131 -8.504 5.375 1.00 0.00 H new ATOM 0 HD12 ILE A 35 14.579 -6.786 5.256 1.00 0.00 H new ATOM 0 HD13 ILE A 35 12.927 -7.244 5.735 1.00 0.00 H new ATOM 523 N VAL A 36 10.126 -6.840 1.935 1.00 0.00 N ATOM 524 CA VAL A 36 8.962 -7.710 1.818 1.00 0.00 C ATOM 525 C VAL A 36 8.709 -8.088 0.361 1.00 0.00 C ATOM 526 O VAL A 36 8.425 -9.244 0.049 1.00 0.00 O ATOM 527 CB VAL A 36 7.696 -7.046 2.400 1.00 0.00 C ATOM 528 CG1 VAL A 36 6.486 -7.957 2.243 1.00 0.00 C ATOM 529 CG2 VAL A 36 7.906 -6.687 3.863 1.00 0.00 C ATOM 0 H VAL A 36 9.936 -5.937 2.369 1.00 0.00 H new ATOM 0 HA VAL A 36 9.179 -8.611 2.393 1.00 0.00 H new ATOM 0 HB VAL A 36 7.507 -6.129 1.842 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.606 -7.468 2.660 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.320 -8.162 1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.665 -8.894 2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.003 -6.220 4.256 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.124 -7.591 4.432 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.741 -5.992 3.951 1.00 0.00 H new ATOM 539 N ALA A 37 8.811 -7.106 -0.528 1.00 0.00 N ATOM 540 CA ALA A 37 8.590 -7.340 -1.950 1.00 0.00 C ATOM 541 C ALA A 37 9.571 -8.368 -2.505 1.00 0.00 C ATOM 542 O ALA A 37 9.171 -9.313 -3.186 1.00 0.00 O ATOM 543 CB ALA A 37 8.700 -6.034 -2.722 1.00 0.00 C ATOM 0 H ALA A 37 9.045 -6.142 -0.290 1.00 0.00 H new ATOM 0 HA ALA A 37 7.584 -7.741 -2.071 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.533 -6.223 -3.782 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.952 -5.331 -2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.695 -5.611 -2.581 1.00 0.00 H new ATOM 549 N HIS A 38 10.855 -8.182 -2.214 1.00 0.00 N ATOM 550 CA HIS A 38 11.884 -9.100 -2.693 1.00 0.00 C ATOM 551 C HIS A 38 11.630 -10.518 -2.193 1.00 0.00 C ATOM 552 O HIS A 38 11.613 -11.470 -2.977 1.00 0.00 O ATOM 553 CB HIS A 38 13.272 -8.633 -2.250 1.00 0.00 C ATOM 554 CG HIS A 38 13.687 -7.327 -2.851 1.00 0.00 C ATOM 555 ND1 HIS A 38 13.751 -7.111 -4.212 1.00 0.00 N ATOM 556 CD2 HIS A 38 14.068 -6.163 -2.271 1.00 0.00 C ATOM 557 CE1 HIS A 38 14.153 -5.873 -4.442 1.00 0.00 C ATOM 558 NE2 HIS A 38 14.352 -5.278 -3.281 1.00 0.00 N ATOM 0 H HIS A 38 11.207 -7.408 -1.651 1.00 0.00 H new ATOM 0 HA HIS A 38 11.843 -9.105 -3.782 1.00 0.00 H new ATOM 0 HB2 HIS A 38 13.286 -8.544 -1.164 1.00 0.00 H new ATOM 0 HB3 HIS A 38 14.004 -9.395 -2.517 1.00 0.00 H new ATOM 0 HD2 HIS A 38 14.136 -5.968 -1.211 1.00 0.00 H new ATOM 0 HE1 HIS A 38 14.294 -5.425 -5.414 1.00 0.00 H new ATOM 0 HE2 HIS A 38 14.666 -4.316 -3.155 1.00 0.00 H new ATOM 567 N LEU A 39 11.429 -10.658 -0.887 1.00 0.00 N ATOM 568 CA LEU A 39 11.176 -11.966 -0.298 1.00 0.00 C ATOM 569 C LEU A 39 9.851 -12.528 -0.798 1.00 0.00 C ATOM 570 O LEU A 39 9.725 -13.731 -1.031 1.00 0.00 O ATOM 571 CB LEU A 39 11.190 -11.883 1.234 1.00 0.00 C ATOM 572 CG LEU A 39 10.115 -10.993 1.866 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.752 -11.672 1.820 1.00 0.00 C ATOM 574 CD2 LEU A 39 10.491 -10.640 3.300 1.00 0.00 C ATOM 0 H LEU A 39 11.436 -9.886 -0.220 1.00 0.00 H new ATOM 0 HA LEU A 39 11.973 -12.643 -0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 39 11.081 -12.891 1.634 1.00 0.00 H new ATOM 0 HB3 LEU A 39 12.168 -11.519 1.550 1.00 0.00 H new ATOM 0 HG LEU A 39 10.053 -10.071 1.288 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.006 -11.021 2.275 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.479 -11.869 0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.795 -12.613 2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.717 -10.007 3.734 1.00 0.00 H new ATOM 0 HD22 LEU A 39 10.584 -11.554 3.887 1.00 0.00 H new ATOM 0 HD23 LEU A 39 11.441 -10.106 3.306 1.00 0.00 H new ATOM 586 N ALA A 40 8.867 -11.652 -0.981 1.00 0.00 N ATOM 587 CA ALA A 40 7.561 -12.073 -1.469 1.00 0.00 C ATOM 588 C ALA A 40 7.700 -12.774 -2.813 1.00 0.00 C ATOM 589 O ALA A 40 7.158 -13.861 -3.023 1.00 0.00 O ATOM 590 CB ALA A 40 6.627 -10.875 -1.585 1.00 0.00 C ATOM 0 H ALA A 40 8.950 -10.652 -0.799 1.00 0.00 H new ATOM 0 HA ALA A 40 7.132 -12.776 -0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.655 -11.206 -1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.508 -10.411 -0.606 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.049 -10.150 -2.281 1.00 0.00 H new ATOM 596 N VAL A 41 8.448 -12.150 -3.718 1.00 0.00 N ATOM 597 CA VAL A 41 8.676 -12.722 -5.032 1.00 0.00 C ATOM 598 C VAL A 41 9.434 -14.029 -4.910 1.00 0.00 C ATOM 599 O VAL A 41 9.123 -15.004 -5.590 1.00 0.00 O ATOM 600 CB VAL A 41 9.451 -11.756 -5.952 1.00 0.00 C ATOM 601 CG1 VAL A 41 9.612 -12.349 -7.346 1.00 0.00 C ATOM 602 CG2 VAL A 41 8.753 -10.407 -6.015 1.00 0.00 C ATOM 0 H VAL A 41 8.904 -11.251 -3.562 1.00 0.00 H new ATOM 0 HA VAL A 41 7.700 -12.905 -5.482 1.00 0.00 H new ATOM 0 HB VAL A 41 10.446 -11.607 -5.533 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.161 -11.651 -7.977 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.161 -13.288 -7.281 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.629 -12.533 -7.779 1.00 0.00 H new ATOM 0 HG21 VAL A 41 9.313 -9.738 -6.668 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.744 -10.537 -6.407 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.700 -9.977 -5.015 1.00 0.00 H new ATOM 612 N TYR A 42 10.412 -14.049 -4.020 1.00 0.00 N ATOM 613 CA TYR A 42 11.196 -15.249 -3.787 1.00 0.00 C ATOM 614 C TYR A 42 10.283 -16.396 -3.366 1.00 0.00 C ATOM 615 O TYR A 42 10.574 -17.562 -3.627 1.00 0.00 O ATOM 616 CB TYR A 42 12.254 -14.997 -2.709 1.00 0.00 C ATOM 617 CG TYR A 42 13.265 -13.922 -3.063 1.00 0.00 C ATOM 618 CD1 TYR A 42 13.225 -13.264 -4.290 1.00 0.00 C ATOM 619 CD2 TYR A 42 14.263 -13.566 -2.163 1.00 0.00 C ATOM 620 CE1 TYR A 42 14.150 -12.287 -4.606 1.00 0.00 C ATOM 621 CE2 TYR A 42 15.190 -12.590 -2.473 1.00 0.00 C ATOM 622 CZ TYR A 42 15.128 -11.953 -3.694 1.00 0.00 C ATOM 623 OH TYR A 42 16.051 -10.980 -4.006 1.00 0.00 O ATOM 0 H TYR A 42 10.681 -13.249 -3.448 1.00 0.00 H new ATOM 0 HA TYR A 42 11.702 -15.519 -4.714 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.752 -14.716 -1.783 1.00 0.00 H new ATOM 0 HB3 TYR A 42 12.785 -15.928 -2.514 1.00 0.00 H new ATOM 0 HD1 TYR A 42 12.459 -13.521 -5.006 1.00 0.00 H new ATOM 0 HD2 TYR A 42 14.314 -14.061 -1.205 1.00 0.00 H new ATOM 0 HE1 TYR A 42 14.107 -11.788 -5.563 1.00 0.00 H new ATOM 0 HE2 TYR A 42 15.960 -12.327 -1.762 1.00 0.00 H new ATOM 0 HH TYR A 42 16.670 -10.864 -3.255 1.00 0.00 H new ATOM 633 N ILE A 43 9.178 -16.052 -2.702 1.00 0.00 N ATOM 634 CA ILE A 43 8.230 -17.058 -2.235 1.00 0.00 C ATOM 635 C ILE A 43 7.324 -17.567 -3.358 1.00 0.00 C ATOM 636 O ILE A 43 7.106 -18.771 -3.481 1.00 0.00 O ATOM 637 CB ILE A 43 7.355 -16.516 -1.081 1.00 0.00 C ATOM 638 CG1 ILE A 43 8.222 -16.209 0.142 1.00 0.00 C ATOM 639 CG2 ILE A 43 6.262 -17.513 -0.716 1.00 0.00 C ATOM 640 CD1 ILE A 43 8.925 -17.424 0.705 1.00 0.00 C ATOM 0 H ILE A 43 8.921 -15.091 -2.478 1.00 0.00 H new ATOM 0 HA ILE A 43 8.830 -17.893 -1.872 1.00 0.00 H new ATOM 0 HB ILE A 43 6.879 -15.594 -1.416 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.967 -15.461 -0.130 1.00 0.00 H new ATOM 0 HG13 ILE A 43 7.597 -15.768 0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.659 -17.110 0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.627 -17.691 -1.584 1.00 0.00 H new ATOM 0 HG23 ILE A 43 6.717 -18.452 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 43 9.521 -17.131 1.569 1.00 0.00 H new ATOM 0 HD12 ILE A 43 8.185 -18.165 1.008 1.00 0.00 H new ATOM 0 HD13 ILE A 43 9.576 -17.853 -0.056 1.00 0.00 H new ATOM 652 N TRP A 44 6.789 -16.657 -4.174 1.00 0.00 N ATOM 653 CA TRP A 44 5.906 -17.068 -5.265 1.00 0.00 C ATOM 654 C TRP A 44 6.674 -17.326 -6.559 1.00 0.00 C ATOM 655 O TRP A 44 6.095 -17.768 -7.552 1.00 0.00 O ATOM 656 CB TRP A 44 4.788 -16.043 -5.499 1.00 0.00 C ATOM 657 CG TRP A 44 5.250 -14.711 -6.012 1.00 0.00 C ATOM 658 CD1 TRP A 44 5.993 -14.470 -7.133 1.00 0.00 C ATOM 659 CD2 TRP A 44 4.966 -13.431 -5.436 1.00 0.00 C ATOM 660 NE1 TRP A 44 6.200 -13.119 -7.279 1.00 0.00 N ATOM 661 CE2 TRP A 44 5.578 -12.460 -6.251 1.00 0.00 C ATOM 662 CE3 TRP A 44 4.257 -13.011 -4.306 1.00 0.00 C ATOM 663 CZ2 TRP A 44 5.501 -11.097 -5.973 1.00 0.00 C ATOM 664 CZ3 TRP A 44 4.181 -11.659 -4.031 1.00 0.00 C ATOM 665 CH2 TRP A 44 4.800 -10.716 -4.862 1.00 0.00 C ATOM 0 H TRP A 44 6.947 -15.652 -4.103 1.00 0.00 H new ATOM 0 HA TRP A 44 5.449 -18.009 -4.958 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.074 -16.461 -6.208 1.00 0.00 H new ATOM 0 HB3 TRP A 44 4.254 -15.890 -4.562 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.363 -15.229 -7.806 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.731 -12.678 -8.031 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.777 -13.731 -3.660 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.977 -10.368 -6.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 3.636 -11.324 -3.161 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.722 -9.666 -4.620 1.00 0.00 H new ATOM 676 N ARG A 45 7.979 -17.054 -6.552 1.00 0.00 N ATOM 677 CA ARG A 45 8.804 -17.268 -7.737 1.00 0.00 C ATOM 678 C ARG A 45 8.678 -18.707 -8.241 1.00 0.00 C ATOM 679 O ARG A 45 8.417 -18.933 -9.422 1.00 0.00 O ATOM 680 CB ARG A 45 10.270 -16.934 -7.445 1.00 0.00 C ATOM 681 CG ARG A 45 11.198 -17.177 -8.624 1.00 0.00 C ATOM 682 CD ARG A 45 12.639 -16.842 -8.279 1.00 0.00 C ATOM 683 NE ARG A 45 12.799 -15.442 -7.889 1.00 0.00 N ATOM 684 CZ ARG A 45 13.962 -14.899 -7.536 1.00 0.00 C ATOM 685 NH1 ARG A 45 15.069 -15.633 -7.522 1.00 0.00 N ATOM 686 NH2 ARG A 45 14.020 -13.619 -7.195 1.00 0.00 N ATOM 0 H ARG A 45 8.483 -16.688 -5.744 1.00 0.00 H new ATOM 0 HA ARG A 45 8.444 -16.599 -8.519 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.343 -15.888 -7.146 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.608 -17.532 -6.599 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.130 -18.220 -8.932 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.876 -16.572 -9.472 1.00 0.00 H new ATOM 0 HD2 ARG A 45 12.976 -17.485 -7.466 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.276 -17.054 -9.138 1.00 0.00 H new ATOM 0 HE ARG A 45 11.971 -14.846 -7.887 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.031 -16.618 -7.783 1.00 0.00 H new ATOM 0 HH12 ARG A 45 15.957 -15.211 -7.251 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.173 -13.050 -7.203 1.00 0.00 H new ATOM 0 HH22 ARG A 45 14.911 -13.203 -6.925 1.00 0.00 H new ATOM 700 N PRO A 46 8.853 -19.705 -7.353 1.00 0.00 N ATOM 701 CA PRO A 46 8.747 -21.116 -7.727 1.00 0.00 C ATOM 702 C PRO A 46 7.301 -21.604 -7.768 1.00 0.00 C ATOM 703 O PRO A 46 7.034 -22.759 -8.101 1.00 0.00 O ATOM 704 CB PRO A 46 9.511 -21.816 -6.607 1.00 0.00 C ATOM 705 CG PRO A 46 9.271 -20.961 -5.411 1.00 0.00 C ATOM 706 CD PRO A 46 9.161 -19.544 -5.916 1.00 0.00 C ATOM 0 HA PRO A 46 9.135 -21.309 -8.727 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.147 -22.831 -6.450 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.574 -21.891 -6.836 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.359 -21.262 -4.895 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.088 -21.056 -4.695 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.375 -18.994 -5.398 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.089 -18.992 -5.765 1.00 0.00 H new ATOM 714 N TRP A 47 6.370 -20.718 -7.423 1.00 0.00 N ATOM 715 CA TRP A 47 4.953 -21.057 -7.414 1.00 0.00 C ATOM 716 C TRP A 47 4.330 -20.823 -8.780 1.00 0.00 C ATOM 717 O TRP A 47 3.514 -21.614 -9.253 1.00 0.00 O ATOM 718 CB TRP A 47 4.222 -20.220 -6.367 1.00 0.00 C ATOM 719 CG TRP A 47 2.771 -20.565 -6.231 1.00 0.00 C ATOM 720 CD1 TRP A 47 1.813 -20.485 -7.201 1.00 0.00 C ATOM 721 CD2 TRP A 47 2.111 -21.043 -5.053 1.00 0.00 C ATOM 722 NE1 TRP A 47 0.599 -20.885 -6.700 1.00 0.00 N ATOM 723 CE2 TRP A 47 0.756 -21.233 -5.383 1.00 0.00 C ATOM 724 CE3 TRP A 47 2.534 -21.331 -3.752 1.00 0.00 C ATOM 725 CZ2 TRP A 47 -0.178 -21.696 -4.459 1.00 0.00 C ATOM 726 CZ3 TRP A 47 1.607 -21.791 -2.837 1.00 0.00 C ATOM 727 CH2 TRP A 47 0.264 -21.970 -3.194 1.00 0.00 C ATOM 0 H TRP A 47 6.574 -19.758 -7.146 1.00 0.00 H new ATOM 0 HA TRP A 47 4.858 -22.114 -7.166 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.711 -20.353 -5.402 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.313 -19.166 -6.628 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.985 -20.155 -8.215 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.277 -20.918 -7.222 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.567 -21.196 -3.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.214 -21.834 -4.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.923 -22.017 -1.829 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.436 -22.332 -2.456 1.00 0.00 H new ATOM 738 N PHE A 48 4.722 -19.721 -9.397 1.00 0.00 N ATOM 739 CA PHE A 48 4.215 -19.341 -10.715 1.00 0.00 C ATOM 740 C PHE A 48 2.758 -18.899 -10.626 1.00 0.00 C ATOM 741 O PHE A 48 2.499 -17.686 -10.764 1.00 0.00 O ATOM 742 CB PHE A 48 4.347 -20.501 -11.711 1.00 0.00 C ATOM 743 CG PHE A 48 5.761 -20.972 -11.941 1.00 0.00 C ATOM 744 CD1 PHE A 48 6.839 -20.346 -11.329 1.00 0.00 C ATOM 745 CD2 PHE A 48 6.009 -22.048 -12.780 1.00 0.00 C ATOM 746 CE1 PHE A 48 8.132 -20.785 -11.550 1.00 0.00 C ATOM 747 CE2 PHE A 48 7.300 -22.489 -13.003 1.00 0.00 C ATOM 748 CZ PHE A 48 8.362 -21.858 -12.388 1.00 0.00 C ATOM 749 OXT PHE A 48 1.887 -19.772 -10.421 1.00 0.00 O ATOM 0 H PHE A 48 5.397 -19.064 -9.005 1.00 0.00 H new ATOM 0 HA PHE A 48 4.817 -18.505 -11.073 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.752 -21.341 -11.352 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.920 -20.193 -12.666 1.00 0.00 H new ATOM 0 HD1 PHE A 48 6.666 -19.506 -10.672 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.183 -22.548 -13.265 1.00 0.00 H new ATOM 0 HE1 PHE A 48 8.961 -20.289 -11.067 1.00 0.00 H new ATOM 0 HE2 PHE A 48 7.478 -23.328 -13.659 1.00 0.00 H new ATOM 0 HZ PHE A 48 9.371 -22.203 -12.562 1.00 0.00 H new