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= 0.00452 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-0.16) USER MOD Single : A 21 SER OG : rot 86:sc= 0.774 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.316 USER MOD Single : A 24 MET CE :methyl 143:sc= -0.1 (180deg=-0.641) USER MOD Single : A 25 SER OG : rot -59:sc= -1.83! USER MOD Single : A 31 SER OG : rot -86:sc= 1.18 USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N GLY A 10 -15.760 10.358 -1.337 1.00 0.00 N ATOM 130 CA GLY A 10 -15.545 11.451 -0.411 1.00 0.00 C ATOM 131 C GLY A 10 -14.272 11.289 0.398 1.00 0.00 C ATOM 132 O GLY A 10 -13.819 12.235 1.042 1.00 0.00 O ATOM 0 HA2 GLY A 10 -15.502 12.389 -0.965 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -16.396 11.520 0.267 1.00 0.00 H new ATOM 136 N LEU A 11 -13.691 10.091 0.371 1.00 0.00 N ATOM 137 CA LEU A 11 -12.463 9.830 1.116 1.00 0.00 C ATOM 138 C LEU A 11 -11.216 10.103 0.276 1.00 0.00 C ATOM 139 O LEU A 11 -10.108 9.738 0.667 1.00 0.00 O ATOM 140 CB LEU A 11 -12.445 8.393 1.647 1.00 0.00 C ATOM 141 CG LEU A 11 -12.658 7.297 0.602 1.00 0.00 C ATOM 142 CD1 LEU A 11 -11.532 7.296 -0.421 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.766 5.937 1.276 1.00 0.00 C ATOM 0 H LEU A 11 -14.048 9.293 -0.154 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.447 10.518 1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -11.488 8.219 2.139 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.218 8.297 2.410 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.591 7.502 0.078 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.706 6.508 -1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.499 8.261 -0.927 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.582 7.119 0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.917 5.167 0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.848 5.730 1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.610 5.939 1.966 1.00 0.00 H new ATOM 155 N THR A 12 -11.395 10.741 -0.877 1.00 0.00 N ATOM 156 CA THR A 12 -10.271 11.048 -1.755 1.00 0.00 C ATOM 157 C THR A 12 -9.368 12.113 -1.145 1.00 0.00 C ATOM 158 O THR A 12 -8.155 11.924 -1.050 1.00 0.00 O ATOM 159 CB THR A 12 -10.765 11.498 -3.129 1.00 0.00 C ATOM 160 OG1 THR A 12 -11.758 12.501 -3.006 1.00 0.00 O ATOM 161 CG2 THR A 12 -11.339 10.368 -3.955 1.00 0.00 C ATOM 0 H THR A 12 -12.302 11.054 -1.223 1.00 0.00 H new ATOM 0 HA THR A 12 -9.687 10.135 -1.875 1.00 0.00 H new ATOM 0 HB THR A 12 -9.884 11.886 -3.641 1.00 0.00 H new ATOM 0 HG1 THR A 12 -12.058 12.775 -3.898 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.672 10.754 -4.919 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.574 9.608 -4.113 1.00 0.00 H new ATOM 0 HG23 THR A 12 -12.186 9.927 -3.429 1.00 0.00 H new ATOM 169 N ASP A 13 -9.955 13.230 -0.724 1.00 0.00 N ATOM 170 CA ASP A 13 -9.178 14.305 -0.120 1.00 0.00 C ATOM 171 C ASP A 13 -8.446 13.792 1.115 1.00 0.00 C ATOM 172 O ASP A 13 -7.271 14.097 1.330 1.00 0.00 O ATOM 173 CB ASP A 13 -10.086 15.476 0.256 1.00 0.00 C ATOM 174 CG ASP A 13 -10.809 16.057 -0.944 1.00 0.00 C ATOM 175 OD1 ASP A 13 -10.124 16.521 -1.881 1.00 0.00 O ATOM 176 OD2 ASP A 13 -12.057 16.047 -0.948 1.00 0.00 O ATOM 0 H ASP A 13 -10.956 13.412 -0.789 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.445 14.654 -0.847 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.818 15.143 0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.490 16.256 0.730 1.00 0.00 H new ATOM 181 N GLU A 14 -9.146 12.988 1.908 1.00 0.00 N ATOM 182 CA GLU A 14 -8.563 12.404 3.107 1.00 0.00 C ATOM 183 C GLU A 14 -7.487 11.404 2.723 1.00 0.00 C ATOM 184 O GLU A 14 -6.447 11.301 3.372 1.00 0.00 O ATOM 185 CB GLU A 14 -9.640 11.725 3.954 1.00 0.00 C ATOM 186 CG GLU A 14 -10.737 12.671 4.419 1.00 0.00 C ATOM 187 CD GLU A 14 -10.204 13.805 5.271 1.00 0.00 C ATOM 188 OE1 GLU A 14 -9.611 13.522 6.334 1.00 0.00 O ATOM 189 OE2 GLU A 14 -10.381 14.977 4.878 1.00 0.00 O ATOM 0 H GLU A 14 -10.118 12.727 1.741 1.00 0.00 H new ATOM 0 HA GLU A 14 -8.113 13.200 3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -10.089 10.918 3.376 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.171 11.270 4.826 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.249 13.084 3.550 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.478 12.110 4.989 1.00 0.00 H new ATOM 196 N GLN A 15 -7.756 10.679 1.651 1.00 0.00 N ATOM 197 CA GLN A 15 -6.830 9.679 1.137 1.00 0.00 C ATOM 198 C GLN A 15 -5.521 10.331 0.704 1.00 0.00 C ATOM 199 O GLN A 15 -4.436 9.871 1.060 1.00 0.00 O ATOM 200 CB GLN A 15 -7.464 8.934 -0.041 1.00 0.00 C ATOM 201 CG GLN A 15 -6.548 7.904 -0.683 1.00 0.00 C ATOM 202 CD GLN A 15 -7.215 7.165 -1.827 1.00 0.00 C ATOM 203 OE1 GLN A 15 -8.235 6.501 -1.642 1.00 0.00 O ATOM 204 NE2 GLN A 15 -6.640 7.276 -3.019 1.00 0.00 N ATOM 0 H GLN A 15 -8.618 10.765 1.113 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.612 8.966 1.932 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.371 8.436 0.302 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.766 9.659 -0.797 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.650 8.400 -1.050 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.229 7.186 0.072 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.795 7.837 -3.127 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.043 6.800 -3.826 1.00 0.00 H new ATOM 213 N ALA A 16 -5.636 11.405 -0.064 1.00 0.00 N ATOM 214 CA ALA A 16 -4.469 12.129 -0.551 1.00 0.00 C ATOM 215 C ALA A 16 -3.643 12.680 0.599 1.00 0.00 C ATOM 216 O ALA A 16 -2.444 12.423 0.702 1.00 0.00 O ATOM 217 CB ALA A 16 -4.895 13.253 -1.483 1.00 0.00 C ATOM 0 H ALA A 16 -6.529 11.796 -0.365 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.846 11.428 -1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.013 13.785 -1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.435 12.836 -2.333 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.544 13.945 -0.946 1.00 0.00 H new ATOM 223 N GLN A 17 -4.298 13.442 1.453 1.00 0.00 N ATOM 224 CA GLN A 17 -3.644 14.050 2.604 1.00 0.00 C ATOM 225 C GLN A 17 -3.100 12.988 3.557 1.00 0.00 C ATOM 226 O GLN A 17 -1.978 13.102 4.053 1.00 0.00 O ATOM 227 CB GLN A 17 -4.620 14.964 3.347 1.00 0.00 C ATOM 228 CG GLN A 17 -5.156 16.102 2.493 1.00 0.00 C ATOM 229 CD GLN A 17 -6.121 16.993 3.250 1.00 0.00 C ATOM 230 OE1 GLN A 17 -7.159 16.538 3.729 1.00 0.00 O ATOM 231 NE2 GLN A 17 -5.783 18.272 3.360 1.00 0.00 N ATOM 0 H GLN A 17 -5.292 13.658 1.373 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.805 14.642 2.237 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.457 14.369 3.711 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.121 15.381 4.222 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.322 16.702 2.129 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.658 15.690 1.618 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.912 18.607 2.947 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.394 18.920 3.857 1.00 0.00 H new ATOM 240 N GLU A 18 -3.904 11.965 3.818 1.00 0.00 N ATOM 241 CA GLU A 18 -3.511 10.889 4.719 1.00 0.00 C ATOM 242 C GLU A 18 -2.307 10.126 4.175 1.00 0.00 C ATOM 243 O GLU A 18 -1.328 9.905 4.887 1.00 0.00 O ATOM 244 CB GLU A 18 -4.688 9.934 4.949 1.00 0.00 C ATOM 245 CG GLU A 18 -4.399 8.825 5.951 1.00 0.00 C ATOM 246 CD GLU A 18 -3.569 7.696 5.370 1.00 0.00 C ATOM 247 OE1 GLU A 18 -3.354 7.685 4.140 1.00 0.00 O ATOM 248 OE2 GLU A 18 -3.150 6.810 6.144 1.00 0.00 O ATOM 0 H GLU A 18 -4.836 11.858 3.417 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.224 11.334 5.672 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.546 10.509 5.296 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.970 9.485 3.997 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -3.876 9.247 6.809 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.342 8.422 6.319 1.00 0.00 H new ATOM 255 N LEU A 19 -2.387 9.719 2.913 1.00 0.00 N ATOM 256 CA LEU A 19 -1.305 8.973 2.282 1.00 0.00 C ATOM 257 C LEU A 19 -0.074 9.851 2.085 1.00 0.00 C ATOM 258 O LEU A 19 1.053 9.416 2.319 1.00 0.00 O ATOM 259 CB LEU A 19 -1.763 8.406 0.936 1.00 0.00 C ATOM 260 CG LEU A 19 -2.887 7.371 1.018 1.00 0.00 C ATOM 261 CD1 LEU A 19 -3.309 6.933 -0.377 1.00 0.00 C ATOM 262 CD2 LEU A 19 -2.449 6.169 1.846 1.00 0.00 C ATOM 0 H LEU A 19 -3.189 9.893 2.307 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.036 8.149 2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.095 9.231 0.305 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.906 7.951 0.440 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.744 7.832 1.509 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.109 6.197 -0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.664 7.798 -0.938 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.457 6.490 -0.893 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.262 5.444 1.893 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.577 5.707 1.384 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.195 6.495 2.855 1.00 0.00 H new ATOM 274 N HIS A 20 -0.295 11.088 1.656 1.00 0.00 N ATOM 275 CA HIS A 20 0.800 12.023 1.430 1.00 0.00 C ATOM 276 C HIS A 20 1.599 12.243 2.710 1.00 0.00 C ATOM 277 O HIS A 20 2.823 12.109 2.724 1.00 0.00 O ATOM 278 CB HIS A 20 0.258 13.358 0.917 1.00 0.00 C ATOM 279 CG HIS A 20 1.326 14.360 0.604 1.00 0.00 C ATOM 280 ND1 HIS A 20 1.053 15.639 0.161 1.00 0.00 N ATOM 281 CD2 HIS A 20 2.676 14.269 0.669 1.00 0.00 C ATOM 282 CE1 HIS A 20 2.187 16.287 -0.034 1.00 0.00 C ATOM 283 NE2 HIS A 20 3.186 15.480 0.268 1.00 0.00 N ATOM 0 H HIS A 20 -1.221 11.466 1.458 1.00 0.00 H new ATOM 0 HA HIS A 20 1.463 11.595 0.679 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.334 13.179 0.020 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.415 13.778 1.664 1.00 0.00 H new ATOM 0 HD2 HIS A 20 3.245 13.405 0.978 1.00 0.00 H new ATOM 0 HE1 HIS A 20 2.281 17.305 -0.382 1.00 0.00 H new ATOM 0 HE2 HIS A 20 4.177 15.717 0.213 1.00 0.00 H new ATOM 292 N SER A 21 0.896 12.584 3.783 1.00 0.00 N ATOM 293 CA SER A 21 1.533 12.829 5.072 1.00 0.00 C ATOM 294 C SER A 21 2.241 11.580 5.590 1.00 0.00 C ATOM 295 O SER A 21 3.360 11.658 6.096 1.00 0.00 O ATOM 296 CB SER A 21 0.495 13.299 6.093 1.00 0.00 C ATOM 297 OG SER A 21 -0.129 14.499 5.672 1.00 0.00 O ATOM 0 H SER A 21 -0.118 12.697 3.786 1.00 0.00 H new ATOM 0 HA SER A 21 2.281 13.609 4.931 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.258 12.524 6.233 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.975 13.455 7.059 1.00 0.00 H new ATOM 0 HG SER A 21 -0.881 14.287 5.080 1.00 0.00 H new ATOM 303 N VAL A 22 1.585 10.430 5.463 1.00 0.00 N ATOM 304 CA VAL A 22 2.162 9.172 5.924 1.00 0.00 C ATOM 305 C VAL A 22 3.379 8.787 5.097 1.00 0.00 C ATOM 306 O VAL A 22 4.368 8.288 5.634 1.00 0.00 O ATOM 307 CB VAL A 22 1.131 8.025 5.884 1.00 0.00 C ATOM 308 CG1 VAL A 22 1.754 6.718 6.359 1.00 0.00 C ATOM 309 CG2 VAL A 22 -0.086 8.374 6.727 1.00 0.00 C ATOM 0 H VAL A 22 0.658 10.344 5.047 1.00 0.00 H new ATOM 0 HA VAL A 22 2.470 9.329 6.958 1.00 0.00 H new ATOM 0 HB VAL A 22 0.810 7.892 4.851 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.008 5.924 6.322 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.592 6.458 5.712 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.108 6.835 7.383 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.803 7.554 6.688 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.222 8.538 7.760 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.550 9.281 6.339 1.00 0.00 H new ATOM 319 N TYR A 23 3.313 9.020 3.793 1.00 0.00 N ATOM 320 CA TYR A 23 4.430 8.691 2.924 1.00 0.00 C ATOM 321 C TYR A 23 5.647 9.533 3.283 1.00 0.00 C ATOM 322 O TYR A 23 6.751 9.009 3.424 1.00 0.00 O ATOM 323 CB TYR A 23 4.053 8.908 1.455 1.00 0.00 C ATOM 324 CG TYR A 23 2.948 7.998 0.952 1.00 0.00 C ATOM 325 CD1 TYR A 23 2.351 7.054 1.783 1.00 0.00 C ATOM 326 CD2 TYR A 23 2.504 8.085 -0.362 1.00 0.00 C ATOM 327 CE1 TYR A 23 1.347 6.227 1.319 1.00 0.00 C ATOM 328 CE2 TYR A 23 1.500 7.261 -0.832 1.00 0.00 C ATOM 329 CZ TYR A 23 0.926 6.334 0.011 1.00 0.00 C ATOM 330 OH TYR A 23 -0.075 5.512 -0.454 1.00 0.00 O ATOM 0 H TYR A 23 2.508 9.430 3.320 1.00 0.00 H new ATOM 0 HA TYR A 23 4.676 7.639 3.067 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.743 9.944 1.321 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.940 8.758 0.839 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.679 6.967 2.808 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.951 8.809 -1.027 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.894 5.500 1.977 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.166 7.343 -1.856 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.255 5.716 -1.396 1.00 0.00 H new ATOM 340 N MET A 24 5.443 10.838 3.442 1.00 0.00 N ATOM 341 CA MET A 24 6.538 11.729 3.802 1.00 0.00 C ATOM 342 C MET A 24 6.972 11.508 5.237 1.00 0.00 C ATOM 343 O MET A 24 8.159 11.354 5.524 1.00 0.00 O ATOM 344 CB MET A 24 6.149 13.191 3.576 1.00 0.00 C ATOM 345 CG MET A 24 7.255 14.176 3.919 1.00 0.00 C ATOM 346 SD MET A 24 8.746 13.913 2.938 1.00 0.00 S ATOM 347 CE MET A 24 8.108 14.153 1.282 1.00 0.00 C ATOM 0 H MET A 24 4.539 11.297 3.328 1.00 0.00 H new ATOM 0 HA MET A 24 7.383 11.496 3.154 1.00 0.00 H new ATOM 0 HB2 MET A 24 5.865 13.325 2.532 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.270 13.421 4.178 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.894 15.192 3.760 1.00 0.00 H new ATOM 0 HG3 MET A 24 7.500 14.087 4.977 1.00 0.00 H new ATOM 0 HE1 MET A 24 8.856 14.662 0.674 1.00 0.00 H new ATOM 0 HE2 MET A 24 7.877 13.185 0.837 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.203 14.758 1.325 1.00 0.00 H new ATOM 357 N SER A 25 6.002 11.466 6.131 1.00 0.00 N ATOM 358 CA SER A 25 6.273 11.230 7.537 1.00 0.00 C ATOM 359 C SER A 25 6.962 9.886 7.694 1.00 0.00 C ATOM 360 O SER A 25 7.811 9.699 8.565 1.00 0.00 O ATOM 361 CB SER A 25 4.982 11.263 8.356 1.00 0.00 C ATOM 362 OG SER A 25 4.111 10.216 7.974 1.00 0.00 O ATOM 0 H SER A 25 5.015 11.593 5.907 1.00 0.00 H new ATOM 0 HA SER A 25 6.924 12.021 7.909 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.218 11.176 9.417 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.484 12.223 8.218 1.00 0.00 H new ATOM 0 HG SER A 25 3.890 10.305 7.023 1.00 0.00 H new ATOM 368 N GLY A 26 6.571 8.946 6.837 1.00 0.00 N ATOM 369 CA GLY A 26 7.141 7.613 6.884 1.00 0.00 C ATOM 370 C GLY A 26 8.484 7.519 6.186 1.00 0.00 C ATOM 371 O GLY A 26 9.483 7.144 6.800 1.00 0.00 O ATOM 0 H GLY A 26 5.869 9.085 6.111 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.256 7.309 7.924 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.447 6.911 6.422 1.00 0.00 H new ATOM 375 N LEU A 27 8.502 7.846 4.896 1.00 0.00 N ATOM 376 CA LEU A 27 9.723 7.797 4.087 1.00 0.00 C ATOM 377 C LEU A 27 10.515 6.506 4.312 1.00 0.00 C ATOM 378 O LEU A 27 11.710 6.448 4.024 1.00 0.00 O ATOM 379 CB LEU A 27 10.606 9.020 4.367 1.00 0.00 C ATOM 380 CG LEU A 27 11.104 9.173 5.808 1.00 0.00 C ATOM 381 CD1 LEU A 27 12.145 8.114 6.140 1.00 0.00 C ATOM 382 CD2 LEU A 27 11.672 10.567 6.026 1.00 0.00 C ATOM 0 H LEU A 27 7.676 8.151 4.381 1.00 0.00 H new ATOM 0 HA LEU A 27 9.415 7.812 3.042 1.00 0.00 H new ATOM 0 HB2 LEU A 27 11.472 8.977 3.707 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.046 9.916 4.100 1.00 0.00 H new ATOM 0 HG LEU A 27 10.256 9.033 6.478 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.482 8.245 7.168 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.705 7.123 6.026 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.994 8.214 5.464 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.022 10.661 7.054 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.505 10.731 5.343 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.897 11.309 5.837 1.00 0.00 H new ATOM 394 N TRP A 28 9.846 5.471 4.812 1.00 0.00 N ATOM 395 CA TRP A 28 10.500 4.188 5.055 1.00 0.00 C ATOM 396 C TRP A 28 9.688 3.042 4.450 1.00 0.00 C ATOM 397 O TRP A 28 9.815 1.892 4.868 1.00 0.00 O ATOM 398 CB TRP A 28 10.697 3.956 6.559 1.00 0.00 C ATOM 399 CG TRP A 28 9.437 3.597 7.292 1.00 0.00 C ATOM 400 CD1 TRP A 28 8.274 4.309 7.328 1.00 0.00 C ATOM 401 CD2 TRP A 28 9.222 2.434 8.100 1.00 0.00 C ATOM 402 NE1 TRP A 28 7.346 3.659 8.106 1.00 0.00 N ATOM 403 CE2 TRP A 28 7.904 2.506 8.592 1.00 0.00 C ATOM 404 CE3 TRP A 28 10.013 1.338 8.454 1.00 0.00 C ATOM 405 CZ2 TRP A 28 7.363 1.525 9.419 1.00 0.00 C ATOM 406 CZ3 TRP A 28 9.475 0.365 9.274 1.00 0.00 C ATOM 407 CH2 TRP A 28 8.161 0.463 9.749 1.00 0.00 C ATOM 0 H TRP A 28 8.856 5.495 5.056 1.00 0.00 H new ATOM 0 HA TRP A 28 11.478 4.213 4.574 1.00 0.00 H new ATOM 0 HB2 TRP A 28 11.427 3.159 6.701 1.00 0.00 H new ATOM 0 HB3 TRP A 28 11.119 4.858 7.003 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.107 5.247 6.819 1.00 0.00 H new ATOM 0 HE1 TRP A 28 6.397 3.982 8.291 1.00 0.00 H new ATOM 0 HE3 TRP A 28 11.027 1.253 8.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 6.350 1.599 9.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 10.078 -0.486 9.554 1.00 0.00 H new ATOM 0 HH2 TRP A 28 7.770 -0.315 10.388 1.00 0.00 H new ATOM 418 N LEU A 29 8.851 3.368 3.469 1.00 0.00 N ATOM 419 CA LEU A 29 8.016 2.368 2.811 1.00 0.00 C ATOM 420 C LEU A 29 8.872 1.388 2.012 1.00 0.00 C ATOM 421 O LEU A 29 8.497 0.231 1.825 1.00 0.00 O ATOM 422 CB LEU A 29 6.999 3.063 1.897 1.00 0.00 C ATOM 423 CG LEU A 29 5.892 2.168 1.329 1.00 0.00 C ATOM 424 CD1 LEU A 29 6.455 1.175 0.324 1.00 0.00 C ATOM 425 CD2 LEU A 29 5.172 1.438 2.453 1.00 0.00 C ATOM 0 H LEU A 29 8.733 4.316 3.112 1.00 0.00 H new ATOM 0 HA LEU A 29 7.480 1.802 3.573 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.533 3.875 2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.537 3.516 1.064 1.00 0.00 H new ATOM 0 HG LEU A 29 5.175 2.804 0.809 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.648 0.552 -0.063 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.923 1.716 -0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.197 0.544 0.813 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.389 0.807 2.034 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.884 0.819 2.999 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.727 2.165 3.133 1.00 0.00 H new ATOM 437 N PHE A 30 10.025 1.858 1.544 1.00 0.00 N ATOM 438 CA PHE A 30 10.934 1.024 0.764 1.00 0.00 C ATOM 439 C PHE A 30 11.367 -0.208 1.553 1.00 0.00 C ATOM 440 O PHE A 30 11.508 -1.296 0.996 1.00 0.00 O ATOM 441 CB PHE A 30 12.166 1.831 0.343 1.00 0.00 C ATOM 442 CG PHE A 30 11.861 3.019 -0.535 1.00 0.00 C ATOM 443 CD1 PHE A 30 10.563 3.301 -0.942 1.00 0.00 C ATOM 444 CD2 PHE A 30 12.883 3.857 -0.954 1.00 0.00 C ATOM 445 CE1 PHE A 30 10.295 4.392 -1.746 1.00 0.00 C ATOM 446 CE2 PHE A 30 12.620 4.949 -1.759 1.00 0.00 C ATOM 447 CZ PHE A 30 11.324 5.218 -2.155 1.00 0.00 C ATOM 0 H PHE A 30 10.352 2.813 1.692 1.00 0.00 H new ATOM 0 HA PHE A 30 10.401 0.691 -0.126 1.00 0.00 H new ATOM 0 HB2 PHE A 30 12.681 2.179 1.238 1.00 0.00 H new ATOM 0 HB3 PHE A 30 12.855 1.171 -0.185 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.754 2.660 -0.626 1.00 0.00 H new ATOM 0 HD2 PHE A 30 13.898 3.654 -0.647 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.281 4.599 -2.055 1.00 0.00 H new ATOM 0 HE2 PHE A 30 13.427 5.592 -2.078 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.116 6.072 -2.783 1.00 0.00 H new ATOM 457 N SER A 31 11.579 -0.031 2.852 1.00 0.00 N ATOM 458 CA SER A 31 11.997 -1.131 3.714 1.00 0.00 C ATOM 459 C SER A 31 10.970 -2.260 3.696 1.00 0.00 C ATOM 460 O SER A 31 11.327 -3.438 3.645 1.00 0.00 O ATOM 461 CB SER A 31 12.202 -0.636 5.147 1.00 0.00 C ATOM 462 OG SER A 31 10.995 -0.127 5.689 1.00 0.00 O ATOM 0 H SER A 31 11.469 0.863 3.331 1.00 0.00 H new ATOM 0 HA SER A 31 12.942 -1.518 3.332 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.567 -1.454 5.769 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.966 0.141 5.161 1.00 0.00 H new ATOM 0 HG SER A 31 10.893 0.814 5.435 1.00 0.00 H new ATOM 468 N ALA A 32 9.693 -1.892 3.715 1.00 0.00 N ATOM 469 CA ALA A 32 8.616 -2.872 3.677 1.00 0.00 C ATOM 470 C ALA A 32 8.603 -3.534 2.317 1.00 0.00 C ATOM 471 O ALA A 32 8.424 -4.744 2.182 1.00 0.00 O ATOM 472 CB ALA A 32 7.277 -2.213 3.970 1.00 0.00 C ATOM 0 H ALA A 32 9.380 -0.922 3.756 1.00 0.00 H new ATOM 0 HA ALA A 32 8.785 -3.627 4.445 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.487 -2.963 3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.304 -1.759 4.960 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.079 -1.444 3.223 1.00 0.00 H new ATOM 478 N VAL A 33 8.818 -2.705 1.315 1.00 0.00 N ATOM 479 CA VAL A 33 8.868 -3.134 -0.063 1.00 0.00 C ATOM 480 C VAL A 33 9.970 -4.173 -0.272 1.00 0.00 C ATOM 481 O VAL A 33 9.758 -5.195 -0.924 1.00 0.00 O ATOM 482 CB VAL A 33 9.116 -1.906 -0.957 1.00 0.00 C ATOM 483 CG1 VAL A 33 9.654 -2.305 -2.326 1.00 0.00 C ATOM 484 CG2 VAL A 33 7.837 -1.098 -1.106 1.00 0.00 C ATOM 0 H VAL A 33 8.964 -1.703 1.439 1.00 0.00 H new ATOM 0 HA VAL A 33 7.919 -3.599 -0.328 1.00 0.00 H new ATOM 0 HB VAL A 33 9.874 -1.290 -0.473 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.816 -1.411 -2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 33 10.598 -2.837 -2.205 1.00 0.00 H new ATOM 0 HG13 VAL A 33 8.933 -2.953 -2.825 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.026 -0.232 -1.741 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.065 -1.719 -1.560 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.502 -0.763 -0.124 1.00 0.00 H new ATOM 494 N ALA A 34 11.146 -3.897 0.283 1.00 0.00 N ATOM 495 CA ALA A 34 12.283 -4.799 0.157 1.00 0.00 C ATOM 496 C ALA A 34 12.044 -6.122 0.881 1.00 0.00 C ATOM 497 O ALA A 34 12.275 -7.194 0.320 1.00 0.00 O ATOM 498 CB ALA A 34 13.543 -4.130 0.686 1.00 0.00 C ATOM 0 H ALA A 34 11.336 -3.054 0.825 1.00 0.00 H new ATOM 0 HA ALA A 34 12.410 -5.023 -0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.387 -4.813 0.587 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.741 -3.223 0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.405 -3.874 1.736 1.00 0.00 H new ATOM 504 N ILE A 35 11.589 -6.045 2.129 1.00 0.00 N ATOM 505 CA ILE A 35 11.334 -7.247 2.918 1.00 0.00 C ATOM 506 C ILE A 35 10.169 -8.046 2.347 1.00 0.00 C ATOM 507 O ILE A 35 10.275 -9.252 2.123 1.00 0.00 O ATOM 508 CB ILE A 35 11.043 -6.903 4.393 1.00 0.00 C ATOM 509 CG1 ILE A 35 10.921 -8.180 5.227 1.00 0.00 C ATOM 510 CG2 ILE A 35 9.782 -6.059 4.521 1.00 0.00 C ATOM 511 CD1 ILE A 35 10.637 -7.924 6.691 1.00 0.00 C ATOM 0 H ILE A 35 11.390 -5.169 2.613 1.00 0.00 H new ATOM 0 HA ILE A 35 12.239 -7.853 2.870 1.00 0.00 H new ATOM 0 HB ILE A 35 11.880 -6.317 4.774 1.00 0.00 H new ATOM 0 HG12 ILE A 35 10.124 -8.799 4.814 1.00 0.00 H new ATOM 0 HG13 ILE A 35 11.846 -8.751 5.139 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.601 -5.832 5.572 1.00 0.00 H new ATOM 0 HG22 ILE A 35 9.908 -5.130 3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.933 -6.611 4.118 1.00 0.00 H new ATOM 0 HD11 ILE A 35 10.564 -8.875 7.219 1.00 0.00 H new ATOM 0 HD12 ILE A 35 11.445 -7.332 7.120 1.00 0.00 H new ATOM 0 HD13 ILE A 35 9.697 -7.381 6.790 1.00 0.00 H new ATOM 523 N VAL A 36 9.059 -7.361 2.112 1.00 0.00 N ATOM 524 CA VAL A 36 7.867 -8.001 1.563 1.00 0.00 C ATOM 525 C VAL A 36 8.154 -8.604 0.192 1.00 0.00 C ATOM 526 O VAL A 36 7.878 -9.778 -0.050 1.00 0.00 O ATOM 527 CB VAL A 36 6.693 -7.005 1.443 1.00 0.00 C ATOM 528 CG1 VAL A 36 5.467 -7.685 0.849 1.00 0.00 C ATOM 529 CG2 VAL A 36 6.364 -6.403 2.801 1.00 0.00 C ATOM 0 H VAL A 36 8.957 -6.362 2.292 1.00 0.00 H new ATOM 0 HA VAL A 36 7.585 -8.794 2.256 1.00 0.00 H new ATOM 0 HB VAL A 36 6.995 -6.201 0.772 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.652 -6.965 0.774 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.707 -8.066 -0.143 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.162 -8.511 1.491 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.534 -5.704 2.698 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.085 -7.197 3.493 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.237 -5.876 3.187 1.00 0.00 H new ATOM 539 N ALA A 37 8.708 -7.792 -0.703 1.00 0.00 N ATOM 540 CA ALA A 37 9.031 -8.249 -2.049 1.00 0.00 C ATOM 541 C ALA A 37 10.021 -9.406 -2.014 1.00 0.00 C ATOM 542 O ALA A 37 9.900 -10.364 -2.776 1.00 0.00 O ATOM 543 CB ALA A 37 9.586 -7.099 -2.878 1.00 0.00 C ATOM 0 H ALA A 37 8.942 -6.816 -0.520 1.00 0.00 H new ATOM 0 HA ALA A 37 8.113 -8.607 -2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.823 -7.455 -3.881 1.00 0.00 H new ATOM 0 HB2 ALA A 37 8.843 -6.304 -2.941 1.00 0.00 H new ATOM 0 HB3 ALA A 37 10.490 -6.714 -2.407 1.00 0.00 H new ATOM 549 N HIS A 38 11.001 -9.311 -1.121 1.00 0.00 N ATOM 550 CA HIS A 38 12.011 -10.353 -0.984 1.00 0.00 C ATOM 551 C HIS A 38 11.361 -11.693 -0.652 1.00 0.00 C ATOM 552 O HIS A 38 11.634 -12.705 -1.298 1.00 0.00 O ATOM 553 CB HIS A 38 13.019 -9.977 0.103 1.00 0.00 C ATOM 554 CG HIS A 38 14.102 -10.993 0.295 1.00 0.00 C ATOM 555 ND1 HIS A 38 14.973 -11.363 -0.708 1.00 0.00 N ATOM 556 CD2 HIS A 38 14.452 -11.720 1.383 1.00 0.00 C ATOM 557 CE1 HIS A 38 15.812 -12.273 -0.246 1.00 0.00 C ATOM 558 NE2 HIS A 38 15.518 -12.507 1.020 1.00 0.00 N ATOM 0 H HIS A 38 11.117 -8.524 -0.482 1.00 0.00 H new ATOM 0 HA HIS A 38 12.535 -10.447 -1.935 1.00 0.00 H new ATOM 0 HB2 HIS A 38 13.472 -9.019 -0.150 1.00 0.00 H new ATOM 0 HB3 HIS A 38 12.490 -9.840 1.046 1.00 0.00 H new ATOM 0 HD2 HIS A 38 13.981 -11.687 2.354 1.00 0.00 H new ATOM 0 HE1 HIS A 38 16.604 -12.745 -0.808 1.00 0.00 H new ATOM 0 HE2 HIS A 38 16.004 -13.165 1.629 1.00 0.00 H new ATOM 567 N LEU A 39 10.499 -11.690 0.358 1.00 0.00 N ATOM 568 CA LEU A 39 9.806 -12.904 0.775 1.00 0.00 C ATOM 569 C LEU A 39 8.813 -13.360 -0.291 1.00 0.00 C ATOM 570 O LEU A 39 8.760 -14.540 -0.639 1.00 0.00 O ATOM 571 CB LEU A 39 9.077 -12.671 2.100 1.00 0.00 C ATOM 572 CG LEU A 39 9.976 -12.270 3.271 1.00 0.00 C ATOM 573 CD1 LEU A 39 9.149 -12.062 4.531 1.00 0.00 C ATOM 574 CD2 LEU A 39 11.049 -13.323 3.503 1.00 0.00 C ATOM 0 H LEU A 39 10.263 -10.861 0.903 1.00 0.00 H new ATOM 0 HA LEU A 39 10.551 -13.688 0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.328 -11.893 1.953 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.542 -13.582 2.368 1.00 0.00 H new ATOM 0 HG LEU A 39 10.466 -11.329 3.023 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.805 -11.777 5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.418 -11.272 4.360 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.631 -12.987 4.783 1.00 0.00 H new ATOM 0 HD21 LEU A 39 11.680 -13.022 4.340 1.00 0.00 H new ATOM 0 HD22 LEU A 39 10.577 -14.279 3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 39 11.660 -13.424 2.606 1.00 0.00 H new ATOM 586 N ALA A 40 8.029 -12.416 -0.803 1.00 0.00 N ATOM 587 CA ALA A 40 7.036 -12.720 -1.827 1.00 0.00 C ATOM 588 C ALA A 40 7.683 -13.353 -3.052 1.00 0.00 C ATOM 589 O ALA A 40 7.217 -14.371 -3.560 1.00 0.00 O ATOM 590 CB ALA A 40 6.281 -11.459 -2.219 1.00 0.00 C ATOM 0 H ALA A 40 8.062 -11.435 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 40 6.331 -13.440 -1.411 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.543 -11.700 -2.984 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.776 -11.050 -1.344 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.982 -10.722 -2.611 1.00 0.00 H new ATOM 596 N VAL A 41 8.760 -12.747 -3.529 1.00 0.00 N ATOM 597 CA VAL A 41 9.460 -13.271 -4.692 1.00 0.00 C ATOM 598 C VAL A 41 10.102 -14.613 -4.383 1.00 0.00 C ATOM 599 O VAL A 41 10.047 -15.539 -5.192 1.00 0.00 O ATOM 600 CB VAL A 41 10.531 -12.288 -5.207 1.00 0.00 C ATOM 601 CG1 VAL A 41 11.199 -12.825 -6.464 1.00 0.00 C ATOM 602 CG2 VAL A 41 9.917 -10.919 -5.462 1.00 0.00 C ATOM 0 H VAL A 41 9.166 -11.899 -3.133 1.00 0.00 H new ATOM 0 HA VAL A 41 8.715 -13.405 -5.476 1.00 0.00 H new ATOM 0 HB VAL A 41 11.298 -12.182 -4.439 1.00 0.00 H new ATOM 0 HG11 VAL A 41 11.950 -12.115 -6.809 1.00 0.00 H new ATOM 0 HG12 VAL A 41 11.676 -13.780 -6.243 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.449 -12.966 -7.243 1.00 0.00 H new ATOM 0 HG21 VAL A 41 10.686 -10.237 -5.825 1.00 0.00 H new ATOM 0 HG22 VAL A 41 9.128 -11.007 -6.209 1.00 0.00 H new ATOM 0 HG23 VAL A 41 9.496 -10.531 -4.535 1.00 0.00 H new ATOM 612 N TYR A 42 10.707 -14.714 -3.210 1.00 0.00 N ATOM 613 CA TYR A 42 11.355 -15.947 -2.796 1.00 0.00 C ATOM 614 C TYR A 42 10.351 -17.096 -2.783 1.00 0.00 C ATOM 615 O TYR A 42 10.709 -18.249 -3.023 1.00 0.00 O ATOM 616 CB TYR A 42 11.976 -15.778 -1.406 1.00 0.00 C ATOM 617 CG TYR A 42 12.835 -16.945 -0.956 1.00 0.00 C ATOM 618 CD1 TYR A 42 13.186 -17.968 -1.833 1.00 0.00 C ATOM 619 CD2 TYR A 42 13.303 -17.016 0.350 1.00 0.00 C ATOM 620 CE1 TYR A 42 13.973 -19.026 -1.418 1.00 0.00 C ATOM 621 CE2 TYR A 42 14.091 -18.071 0.771 1.00 0.00 C ATOM 622 CZ TYR A 42 14.422 -19.073 -0.116 1.00 0.00 C ATOM 623 OH TYR A 42 15.205 -20.124 0.300 1.00 0.00 O ATOM 0 H TYR A 42 10.762 -13.957 -2.529 1.00 0.00 H new ATOM 0 HA TYR A 42 12.145 -16.180 -3.510 1.00 0.00 H new ATOM 0 HB2 TYR A 42 12.583 -14.873 -1.400 1.00 0.00 H new ATOM 0 HB3 TYR A 42 11.177 -15.630 -0.680 1.00 0.00 H new ATOM 0 HD1 TYR A 42 12.838 -17.934 -2.855 1.00 0.00 H new ATOM 0 HD2 TYR A 42 13.047 -16.233 1.049 1.00 0.00 H new ATOM 0 HE1 TYR A 42 14.235 -19.812 -2.111 1.00 0.00 H new ATOM 0 HE2 TYR A 42 14.446 -18.110 1.790 1.00 0.00 H new ATOM 0 HH TYR A 42 15.438 -20.005 1.245 1.00 0.00 H new ATOM 633 N ILE A 43 9.089 -16.777 -2.503 1.00 0.00 N ATOM 634 CA ILE A 43 8.044 -17.799 -2.466 1.00 0.00 C ATOM 635 C ILE A 43 7.440 -18.038 -3.846 1.00 0.00 C ATOM 636 O ILE A 43 6.934 -19.123 -4.132 1.00 0.00 O ATOM 637 CB ILE A 43 6.921 -17.457 -1.463 1.00 0.00 C ATOM 638 CG1 ILE A 43 6.270 -16.120 -1.807 1.00 0.00 C ATOM 639 CG2 ILE A 43 7.471 -17.431 -0.045 1.00 0.00 C ATOM 640 CD1 ILE A 43 5.087 -15.780 -0.927 1.00 0.00 C ATOM 0 H ILE A 43 8.767 -15.831 -2.301 1.00 0.00 H new ATOM 0 HA ILE A 43 8.533 -18.713 -2.130 1.00 0.00 H new ATOM 0 HB ILE A 43 6.157 -18.232 -1.529 1.00 0.00 H new ATOM 0 HG12 ILE A 43 7.015 -15.329 -1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 43 5.945 -16.140 -2.847 1.00 0.00 H new ATOM 0 HG21 ILE A 43 6.669 -17.189 0.652 1.00 0.00 H new ATOM 0 HG22 ILE A 43 7.884 -18.409 0.203 1.00 0.00 H new ATOM 0 HG23 ILE A 43 8.255 -16.677 0.027 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.674 -14.817 -1.228 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.323 -16.551 -1.031 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.410 -15.727 0.113 1.00 0.00 H new ATOM 652 N TRP A 44 7.483 -17.016 -4.695 1.00 0.00 N ATOM 653 CA TRP A 44 6.925 -17.116 -6.040 1.00 0.00 C ATOM 654 C TRP A 44 7.956 -17.649 -7.034 1.00 0.00 C ATOM 655 O TRP A 44 7.597 -18.256 -8.044 1.00 0.00 O ATOM 656 CB TRP A 44 6.414 -15.750 -6.503 1.00 0.00 C ATOM 657 CG TRP A 44 5.801 -15.773 -7.869 1.00 0.00 C ATOM 658 CD1 TRP A 44 4.724 -16.510 -8.272 1.00 0.00 C ATOM 659 CD2 TRP A 44 6.228 -15.026 -9.014 1.00 0.00 C ATOM 660 NE1 TRP A 44 4.455 -16.267 -9.597 1.00 0.00 N ATOM 661 CE2 TRP A 44 5.364 -15.360 -10.076 1.00 0.00 C ATOM 662 CE3 TRP A 44 7.256 -14.108 -9.246 1.00 0.00 C ATOM 663 CZ2 TRP A 44 5.499 -14.807 -11.347 1.00 0.00 C ATOM 664 CZ3 TRP A 44 7.388 -13.560 -10.509 1.00 0.00 C ATOM 665 CH2 TRP A 44 6.514 -13.910 -11.544 1.00 0.00 C ATOM 0 H TRP A 44 7.898 -16.110 -4.476 1.00 0.00 H new ATOM 0 HA TRP A 44 6.094 -17.820 -6.004 1.00 0.00 H new ATOM 0 HB2 TRP A 44 5.676 -15.386 -5.788 1.00 0.00 H new ATOM 0 HB3 TRP A 44 7.241 -15.040 -6.497 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.165 -17.185 -7.641 1.00 0.00 H new ATOM 0 HE1 TRP A 44 3.701 -16.692 -10.137 1.00 0.00 H new ATOM 0 HE3 TRP A 44 7.935 -13.831 -8.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.827 -15.076 -12.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 8.179 -12.850 -10.700 1.00 0.00 H new ATOM 0 HH2 TRP A 44 6.643 -13.463 -12.519 1.00 0.00 H new ATOM 676 N ARG A 45 9.232 -17.417 -6.749 1.00 0.00 N ATOM 677 CA ARG A 45 10.302 -17.874 -7.630 1.00 0.00 C ATOM 678 C ARG A 45 10.273 -19.394 -7.800 1.00 0.00 C ATOM 679 O ARG A 45 10.304 -19.894 -8.924 1.00 0.00 O ATOM 680 CB ARG A 45 11.666 -17.424 -7.097 1.00 0.00 C ATOM 681 CG ARG A 45 12.833 -17.861 -7.966 1.00 0.00 C ATOM 682 CD ARG A 45 14.160 -17.378 -7.401 1.00 0.00 C ATOM 683 NE ARG A 45 14.416 -17.915 -6.067 1.00 0.00 N ATOM 684 CZ ARG A 45 14.627 -19.205 -5.813 1.00 0.00 C ATOM 685 NH1 ARG A 45 14.660 -20.088 -6.803 1.00 0.00 N ATOM 686 NH2 ARG A 45 14.820 -19.611 -4.565 1.00 0.00 N ATOM 0 H ARG A 45 9.551 -16.917 -5.919 1.00 0.00 H new ATOM 0 HA ARG A 45 10.141 -17.423 -8.609 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.673 -16.337 -7.013 1.00 0.00 H new ATOM 0 HB3 ARG A 45 11.803 -17.822 -6.092 1.00 0.00 H new ATOM 0 HG2 ARG A 45 12.843 -18.948 -8.043 1.00 0.00 H new ATOM 0 HG3 ARG A 45 12.703 -17.471 -8.975 1.00 0.00 H new ATOM 0 HD2 ARG A 45 14.968 -17.672 -8.071 1.00 0.00 H new ATOM 0 HD3 ARG A 45 14.161 -16.289 -7.359 1.00 0.00 H new ATOM 0 HE ARG A 45 14.434 -17.263 -5.283 1.00 0.00 H new ATOM 0 HH11 ARG A 45 14.523 -19.780 -7.766 1.00 0.00 H new ATOM 0 HH12 ARG A 45 14.822 -21.075 -6.601 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.807 -18.935 -3.801 1.00 0.00 H new ATOM 0 HH22 ARG A 45 14.982 -20.599 -4.369 1.00 0.00 H new ATOM 700 N PRO A 46 10.214 -20.155 -6.691 1.00 0.00 N ATOM 701 CA PRO A 46 10.182 -21.618 -6.745 1.00 0.00 C ATOM 702 C PRO A 46 8.796 -22.168 -7.069 1.00 0.00 C ATOM 703 O PRO A 46 8.632 -23.366 -7.298 1.00 0.00 O ATOM 704 CB PRO A 46 10.597 -22.018 -5.332 1.00 0.00 C ATOM 705 CG PRO A 46 10.085 -20.917 -4.471 1.00 0.00 C ATOM 706 CD PRO A 46 10.174 -19.659 -5.299 1.00 0.00 C ATOM 0 HA PRO A 46 10.826 -22.012 -7.531 1.00 0.00 H new ATOM 0 HB2 PRO A 46 10.166 -22.978 -5.048 1.00 0.00 H new ATOM 0 HB3 PRO A 46 11.679 -22.117 -5.249 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.057 -21.109 -4.164 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.678 -20.827 -3.561 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.316 -19.008 -5.131 1.00 0.00 H new ATOM 0 HD3 PRO A 46 11.065 -19.081 -5.054 1.00 0.00 H new ATOM 714 N TRP A 47 7.802 -21.288 -7.085 1.00 0.00 N ATOM 715 CA TRP A 47 6.431 -21.688 -7.379 1.00 0.00 C ATOM 716 C TRP A 47 6.121 -21.511 -8.856 1.00 0.00 C ATOM 717 O TRP A 47 5.472 -22.352 -9.478 1.00 0.00 O ATOM 718 CB TRP A 47 5.454 -20.863 -6.545 1.00 0.00 C ATOM 719 CG TRP A 47 4.021 -21.265 -6.730 1.00 0.00 C ATOM 720 CD1 TRP A 47 3.304 -21.235 -7.891 1.00 0.00 C ATOM 721 CD2 TRP A 47 3.132 -21.757 -5.721 1.00 0.00 C ATOM 722 NE1 TRP A 47 2.023 -21.679 -7.666 1.00 0.00 N ATOM 723 CE2 TRP A 47 1.893 -22.005 -6.341 1.00 0.00 C ATOM 724 CE3 TRP A 47 3.264 -22.013 -4.353 1.00 0.00 C ATOM 725 CZ2 TRP A 47 0.794 -22.496 -5.640 1.00 0.00 C ATOM 726 CZ3 TRP A 47 2.172 -22.501 -3.659 1.00 0.00 C ATOM 727 CH2 TRP A 47 0.952 -22.738 -4.302 1.00 0.00 C ATOM 0 H TRP A 47 7.920 -20.292 -6.898 1.00 0.00 H new ATOM 0 HA TRP A 47 6.322 -22.742 -7.125 1.00 0.00 H new ATOM 0 HB2 TRP A 47 5.717 -20.959 -5.492 1.00 0.00 H new ATOM 0 HB3 TRP A 47 5.564 -19.811 -6.806 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.687 -20.910 -8.847 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.289 -21.754 -8.370 1.00 0.00 H new ATOM 0 HE3 TRP A 47 4.201 -21.833 -3.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.149 -22.679 -6.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 2.262 -22.703 -2.602 1.00 0.00 H new ATOM 0 HH2 TRP A 47 0.118 -23.120 -3.731 1.00 0.00 H new ATOM 738 N PHE A 48 6.590 -20.405 -9.402 1.00 0.00 N ATOM 739 CA PHE A 48 6.376 -20.085 -10.809 1.00 0.00 C ATOM 740 C PHE A 48 4.890 -19.898 -11.098 1.00 0.00 C ATOM 741 O PHE A 48 4.150 -20.903 -11.060 1.00 0.00 O ATOM 742 CB PHE A 48 6.955 -21.191 -11.698 1.00 0.00 C ATOM 743 CG PHE A 48 6.848 -20.908 -13.172 1.00 0.00 C ATOM 744 CD1 PHE A 48 5.613 -20.876 -13.803 1.00 0.00 C ATOM 745 CD2 PHE A 48 7.985 -20.670 -13.926 1.00 0.00 C ATOM 746 CE1 PHE A 48 5.517 -20.614 -15.156 1.00 0.00 C ATOM 747 CE2 PHE A 48 7.895 -20.407 -15.280 1.00 0.00 C ATOM 748 CZ PHE A 48 6.659 -20.378 -15.895 1.00 0.00 C ATOM 749 OXT PHE A 48 4.480 -18.749 -11.360 1.00 0.00 O ATOM 0 H PHE A 48 7.127 -19.705 -8.891 1.00 0.00 H new ATOM 0 HA PHE A 48 6.890 -19.150 -11.032 1.00 0.00 H new ATOM 0 HB2 PHE A 48 8.004 -21.338 -11.442 1.00 0.00 H new ATOM 0 HB3 PHE A 48 6.440 -22.126 -11.479 1.00 0.00 H new ATOM 0 HD1 PHE A 48 4.716 -21.058 -13.230 1.00 0.00 H new ATOM 0 HD2 PHE A 48 8.954 -20.690 -13.450 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.549 -20.594 -15.635 1.00 0.00 H new ATOM 0 HE2 PHE A 48 8.790 -20.224 -15.856 1.00 0.00 H new ATOM 0 HZ PHE A 48 6.586 -20.171 -16.952 1.00 0.00 H new