USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 469 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 71 HIS : no HD1:sc= -0.603 X(o=-0.6,f=-0.24) USER MOD Set 1.2: A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 47 GLN :FLIP amide:sc=-0.000517 F(o=-2.1!,f=-0.038) USER MOD Set 2.2: A 56 GLN :FLIP amide:sc= -0.0377 X(o=-0.13,f=-0.038) USER MOD Set 3.1: A 23 GLN : amide:sc= -2.3! C(o=-5.4!,f=-9.8!) USER MOD Set 3.2: A 26 MET CE :methyl -112:sc= -3.13! (180deg=-3!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -147:sc= -0.818 (180deg=-2.36) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -3:sc= 1.12 USER MOD Single : A 48 SER OG : rot 170:sc= 0 USER MOD Single : A 61 SER OG : rot 126:sc= 1.33 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.581 USER MOD Single : A 66 TYR OH : rot 169:sc= 0.261 USER MOD Single : A 69 HIS :FLIP no HD1:sc=-0.000379 F(o=-0.62,f=-0.00038) USER MOD ----------------------------------------------------------------- ATOM 144 N TYR A 14 4.258 6.852 -9.480 1.00 0.00 N ATOM 145 CA TYR A 14 5.097 5.787 -8.977 1.00 0.00 C ATOM 146 C TYR A 14 5.281 5.946 -7.476 1.00 0.00 C ATOM 147 O TYR A 14 4.979 5.049 -6.683 1.00 0.00 O ATOM 148 CB TYR A 14 6.470 5.800 -9.651 1.00 0.00 C ATOM 149 CG TYR A 14 6.447 5.373 -11.101 1.00 0.00 C ATOM 150 CD1 TYR A 14 6.229 6.281 -12.133 1.00 0.00 C ATOM 151 CD2 TYR A 14 6.650 4.031 -11.442 1.00 0.00 C ATOM 152 CE1 TYR A 14 6.213 5.880 -13.451 1.00 0.00 C ATOM 153 CE2 TYR A 14 6.631 3.635 -12.763 1.00 0.00 C ATOM 154 CZ TYR A 14 6.415 4.549 -13.762 1.00 0.00 C ATOM 155 OH TYR A 14 6.396 4.136 -15.072 1.00 0.00 O ATOM 0 HA TYR A 14 4.608 4.839 -9.199 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.886 6.805 -9.585 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.140 5.141 -9.099 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.069 7.322 -11.896 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.823 3.300 -10.666 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.044 6.602 -14.236 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.788 2.596 -13.013 1.00 0.00 H new ATOM 0 HH TYR A 14 6.556 3.170 -15.113 1.00 0.00 H new ATOM 165 N ALA A 15 5.746 7.138 -7.117 1.00 0.00 N ATOM 166 CA ALA A 15 6.021 7.505 -5.726 1.00 0.00 C ATOM 167 C ALA A 15 4.769 7.454 -4.871 1.00 0.00 C ATOM 168 O ALA A 15 4.813 7.151 -3.685 1.00 0.00 O ATOM 169 CB ALA A 15 6.636 8.902 -5.668 1.00 0.00 C ATOM 0 H ALA A 15 5.945 7.883 -7.784 1.00 0.00 H new ATOM 0 HA ALA A 15 6.726 6.777 -5.324 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.838 9.168 -4.630 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.568 8.913 -6.233 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.942 9.623 -6.099 1.00 0.00 H new ATOM 175 N LEU A 16 3.636 7.760 -5.486 1.00 0.00 N ATOM 176 CA LEU A 16 2.372 7.710 -4.790 1.00 0.00 C ATOM 177 C LEU A 16 1.922 6.269 -4.564 1.00 0.00 C ATOM 178 O LEU A 16 1.549 5.904 -3.453 1.00 0.00 O ATOM 179 CB LEU A 16 1.311 8.480 -5.589 1.00 0.00 C ATOM 180 CG LEU A 16 -0.049 8.603 -4.902 1.00 0.00 C ATOM 181 CD1 LEU A 16 0.060 9.414 -3.634 1.00 0.00 C ATOM 182 CD2 LEU A 16 -1.071 9.197 -5.859 1.00 0.00 C ATOM 0 H LEU A 16 3.573 8.044 -6.464 1.00 0.00 H new ATOM 0 HA LEU A 16 2.498 8.176 -3.813 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.689 9.481 -5.796 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.172 7.986 -6.551 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.390 7.606 -4.622 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.921 9.487 -3.164 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.755 8.928 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.424 10.414 -3.872 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.035 9.279 -5.357 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.741 10.187 -6.175 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.170 8.552 -6.732 1.00 0.00 H new ATOM 194 N TYR A 17 1.965 5.461 -5.626 1.00 0.00 N ATOM 195 CA TYR A 17 1.510 4.082 -5.581 1.00 0.00 C ATOM 196 C TYR A 17 2.304 3.282 -4.570 1.00 0.00 C ATOM 197 O TYR A 17 1.725 2.667 -3.668 1.00 0.00 O ATOM 198 CB TYR A 17 1.603 3.443 -6.969 1.00 0.00 C ATOM 199 CG TYR A 17 1.268 1.963 -6.997 1.00 0.00 C ATOM 200 CD1 TYR A 17 -0.040 1.528 -6.813 1.00 0.00 C ATOM 201 CD2 TYR A 17 2.244 0.997 -7.188 1.00 0.00 C ATOM 202 CE1 TYR A 17 -0.350 0.185 -6.830 1.00 0.00 C ATOM 203 CE2 TYR A 17 1.957 -0.342 -7.205 1.00 0.00 C ATOM 204 CZ TYR A 17 0.645 -0.735 -7.023 1.00 0.00 C ATOM 205 OH TYR A 17 0.333 -2.080 -7.024 1.00 0.00 O ATOM 0 H TYR A 17 2.317 5.751 -6.538 1.00 0.00 H new ATOM 0 HA TYR A 17 0.466 4.078 -5.267 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.929 3.969 -7.645 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.613 3.583 -7.354 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.825 2.253 -6.654 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.268 1.312 -7.328 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.371 -0.139 -6.692 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.737 -1.073 -7.357 1.00 0.00 H new ATOM 0 HH TYR A 17 1.147 -2.605 -7.174 1.00 0.00 H new ATOM 215 N VAL A 18 3.627 3.307 -4.700 1.00 0.00 N ATOM 216 CA VAL A 18 4.499 2.533 -3.829 1.00 0.00 C ATOM 217 C VAL A 18 4.251 2.818 -2.336 1.00 0.00 C ATOM 218 O VAL A 18 4.427 1.938 -1.515 1.00 0.00 O ATOM 219 CB VAL A 18 5.996 2.761 -4.135 1.00 0.00 C ATOM 220 CG1 VAL A 18 6.314 2.303 -5.554 1.00 0.00 C ATOM 221 CG2 VAL A 18 6.405 4.205 -3.938 1.00 0.00 C ATOM 0 H VAL A 18 4.118 3.858 -5.404 1.00 0.00 H new ATOM 0 HA VAL A 18 4.248 1.493 -4.037 1.00 0.00 H new ATOM 0 HB VAL A 18 6.572 2.166 -3.427 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.371 2.467 -5.761 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.085 1.242 -5.654 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.713 2.872 -6.263 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.465 4.317 -4.165 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.822 4.842 -4.603 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.222 4.497 -2.904 1.00 0.00 H new ATOM 231 N ARG A 19 3.809 4.036 -2.018 1.00 0.00 N ATOM 232 CA ARG A 19 3.498 4.411 -0.658 1.00 0.00 C ATOM 233 C ARG A 19 2.487 3.467 -0.016 1.00 0.00 C ATOM 234 O ARG A 19 2.590 3.145 1.168 1.00 0.00 O ATOM 235 CB ARG A 19 2.949 5.835 -0.614 1.00 0.00 C ATOM 236 CG ARG A 19 4.003 6.906 -0.761 1.00 0.00 C ATOM 237 CD ARG A 19 3.385 8.278 -0.619 1.00 0.00 C ATOM 238 NE ARG A 19 2.515 8.341 0.540 1.00 0.00 N ATOM 239 CZ ARG A 19 1.564 9.249 0.713 1.00 0.00 C ATOM 240 NH1 ARG A 19 1.387 10.216 -0.187 1.00 0.00 N ATOM 241 NH2 ARG A 19 0.769 9.197 1.767 1.00 0.00 N ATOM 0 H ARG A 19 3.661 4.780 -2.700 1.00 0.00 H new ATOM 0 HA ARG A 19 4.427 4.349 -0.092 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.212 5.954 -1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.426 5.982 0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.777 6.769 -0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.487 6.817 -1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.172 9.027 -0.528 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.817 8.519 -1.518 1.00 0.00 H new ATOM 0 HE ARG A 19 2.643 7.641 1.270 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.984 10.260 -1.013 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.654 10.912 -0.050 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.884 8.454 2.456 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.040 9.900 1.891 1.00 0.00 H new ATOM 255 N ASP A 20 1.518 3.018 -0.790 1.00 0.00 N ATOM 256 CA ASP A 20 0.441 2.181 -0.263 1.00 0.00 C ATOM 257 C ASP A 20 0.928 0.785 0.092 1.00 0.00 C ATOM 258 O ASP A 20 0.331 0.110 0.927 1.00 0.00 O ATOM 259 CB ASP A 20 -0.727 2.098 -1.248 1.00 0.00 C ATOM 260 CG ASP A 20 -1.755 3.187 -1.030 1.00 0.00 C ATOM 261 OD1 ASP A 20 -2.539 3.062 -0.061 1.00 0.00 O ATOM 262 OD2 ASP A 20 -1.815 4.147 -1.824 1.00 0.00 O ATOM 0 H ASP A 20 1.448 3.215 -1.788 1.00 0.00 H new ATOM 0 HA ASP A 20 0.092 2.657 0.654 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.343 2.165 -2.266 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.209 1.125 -1.152 1.00 0.00 H new ATOM 267 N THR A 21 2.004 0.339 -0.544 1.00 0.00 N ATOM 268 CA THR A 21 2.561 -0.980 -0.273 1.00 0.00 C ATOM 269 C THR A 21 3.819 -0.876 0.582 1.00 0.00 C ATOM 270 O THR A 21 4.223 -1.864 1.211 1.00 0.00 O ATOM 271 CB THR A 21 2.876 -1.688 -1.600 1.00 0.00 C ATOM 272 OG1 THR A 21 1.851 -1.391 -2.570 1.00 0.00 O ATOM 273 CG2 THR A 21 2.952 -3.202 -1.393 1.00 0.00 C ATOM 0 H THR A 21 2.509 0.872 -1.252 1.00 0.00 H new ATOM 0 HA THR A 21 1.825 -1.562 0.282 1.00 0.00 H new ATOM 0 HB THR A 21 3.839 -1.329 -1.963 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.058 -1.844 -3.414 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.176 -3.688 -2.343 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.738 -3.432 -0.673 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.997 -3.566 -1.015 1.00 0.00 H new ATOM 281 N LEU A 22 4.405 0.306 0.636 1.00 0.00 N ATOM 282 CA LEU A 22 5.618 0.540 1.422 1.00 0.00 C ATOM 283 C LEU A 22 5.324 0.673 2.918 1.00 0.00 C ATOM 284 O LEU A 22 5.458 1.747 3.495 1.00 0.00 O ATOM 285 CB LEU A 22 6.335 1.804 0.938 1.00 0.00 C ATOM 286 CG LEU A 22 7.659 1.577 0.210 1.00 0.00 C ATOM 287 CD1 LEU A 22 8.639 0.860 1.124 1.00 0.00 C ATOM 288 CD2 LEU A 22 7.460 0.785 -1.068 1.00 0.00 C ATOM 0 H LEU A 22 4.062 1.130 0.143 1.00 0.00 H new ATOM 0 HA LEU A 22 6.257 -0.331 1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.664 2.348 0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.520 2.447 1.799 1.00 0.00 H new ATOM 0 HG LEU A 22 8.066 2.551 -0.061 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.580 0.702 0.597 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.818 1.466 2.012 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.223 -0.103 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.422 0.642 -1.561 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.026 -0.186 -0.830 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.789 1.329 -1.733 1.00 0.00 H new ATOM 300 N GLN A 23 4.871 -0.411 3.528 1.00 0.00 N ATOM 301 CA GLN A 23 4.637 -0.432 4.953 1.00 0.00 C ATOM 302 C GLN A 23 5.942 -0.518 5.705 1.00 0.00 C ATOM 303 O GLN A 23 6.976 -0.888 5.131 1.00 0.00 O ATOM 304 CB GLN A 23 3.751 -1.632 5.337 1.00 0.00 C ATOM 305 CG GLN A 23 4.406 -2.978 5.107 1.00 0.00 C ATOM 306 CD GLN A 23 3.653 -4.120 5.748 1.00 0.00 C ATOM 307 OE1 GLN A 23 3.681 -5.261 5.275 1.00 0.00 O ATOM 308 NE2 GLN A 23 2.980 -3.825 6.850 1.00 0.00 N ATOM 0 H GLN A 23 4.659 -1.288 3.052 1.00 0.00 H new ATOM 0 HA GLN A 23 4.128 0.494 5.222 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.478 -1.547 6.389 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.826 -1.586 4.762 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.485 -3.159 4.035 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.422 -2.953 5.502 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.982 -2.870 7.209 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.460 -4.553 7.340 1.00 0.00 H new ATOM 317 N PRO A 24 5.921 -0.175 6.996 1.00 0.00 N ATOM 318 CA PRO A 24 7.074 -0.380 7.876 1.00 0.00 C ATOM 319 C PRO A 24 7.510 -1.849 7.890 1.00 0.00 C ATOM 320 O PRO A 24 6.820 -2.701 8.470 1.00 0.00 O ATOM 321 CB PRO A 24 6.556 0.039 9.249 1.00 0.00 C ATOM 322 CG PRO A 24 5.378 0.915 8.977 1.00 0.00 C ATOM 323 CD PRO A 24 4.788 0.454 7.679 1.00 0.00 C ATOM 0 HA PRO A 24 7.949 0.186 7.556 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.271 -0.829 9.843 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.322 0.573 9.812 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.647 0.841 9.782 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.680 1.961 8.915 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.972 -0.251 7.836 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.383 1.286 7.103 1.00 0.00 H new ATOM 331 N GLY A 25 8.587 -2.150 7.199 1.00 0.00 N ATOM 332 CA GLY A 25 9.061 -3.516 7.094 1.00 0.00 C ATOM 333 C GLY A 25 9.338 -3.905 5.653 1.00 0.00 C ATOM 334 O GLY A 25 9.826 -4.998 5.375 1.00 0.00 O ATOM 0 H GLY A 25 9.154 -1.466 6.699 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.970 -3.632 7.683 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.318 -4.192 7.517 1.00 0.00 H new ATOM 338 N MET A 26 9.041 -2.985 4.731 1.00 0.00 N ATOM 339 CA MET A 26 9.276 -3.225 3.320 1.00 0.00 C ATOM 340 C MET A 26 10.673 -2.763 2.904 1.00 0.00 C ATOM 341 O MET A 26 10.960 -1.572 2.860 1.00 0.00 O ATOM 342 CB MET A 26 8.244 -2.511 2.460 1.00 0.00 C ATOM 343 CG MET A 26 6.835 -3.022 2.630 1.00 0.00 C ATOM 344 SD MET A 26 6.697 -4.764 2.193 1.00 0.00 S ATOM 345 CE MET A 26 4.926 -4.972 2.340 1.00 0.00 C ATOM 0 H MET A 26 8.639 -2.072 4.944 1.00 0.00 H new ATOM 0 HA MET A 26 9.192 -4.301 3.164 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.264 -1.447 2.697 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.530 -2.609 1.413 1.00 0.00 H new ATOM 0 HG2 MET A 26 6.519 -2.881 3.664 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.159 -2.436 2.007 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.705 -5.622 3.186 1.00 0.00 H new ATOM 0 HE2 MET A 26 4.457 -4.000 2.497 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.535 -5.420 1.426 1.00 0.00 H new ATOM 355 N ARG A 27 11.528 -3.728 2.602 1.00 0.00 N ATOM 356 CA ARG A 27 12.844 -3.414 2.073 1.00 0.00 C ATOM 357 C ARG A 27 12.742 -2.899 0.636 1.00 0.00 C ATOM 358 O ARG A 27 11.867 -3.302 -0.139 1.00 0.00 O ATOM 359 CB ARG A 27 13.803 -4.601 2.124 1.00 0.00 C ATOM 360 CG ARG A 27 14.249 -4.962 3.523 1.00 0.00 C ATOM 361 CD ARG A 27 15.442 -5.908 3.505 1.00 0.00 C ATOM 362 NE ARG A 27 15.261 -6.967 2.512 1.00 0.00 N ATOM 363 CZ ARG A 27 16.121 -7.218 1.510 1.00 0.00 C ATOM 364 NH1 ARG A 27 17.276 -6.561 1.432 1.00 0.00 N ATOM 365 NH2 ARG A 27 15.828 -8.125 0.608 1.00 0.00 N ATOM 0 H ARG A 27 11.337 -4.724 2.713 1.00 0.00 H new ATOM 0 HA ARG A 27 13.253 -2.634 2.716 1.00 0.00 H new ATOM 0 HB2 ARG A 27 13.320 -5.467 1.671 1.00 0.00 H new ATOM 0 HB3 ARG A 27 14.681 -4.374 1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.512 -4.055 4.067 1.00 0.00 H new ATOM 0 HG3 ARG A 27 13.423 -5.428 4.060 1.00 0.00 H new ATOM 0 HD2 ARG A 27 16.350 -5.348 3.282 1.00 0.00 H new ATOM 0 HD3 ARG A 27 15.574 -6.350 4.492 1.00 0.00 H new ATOM 0 HE ARG A 27 14.429 -7.552 2.585 1.00 0.00 H new ATOM 0 HH11 ARG A 27 17.513 -5.862 2.136 1.00 0.00 H new ATOM 0 HH12 ARG A 27 17.924 -6.757 0.669 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.949 -8.638 0.668 1.00 0.00 H new ATOM 0 HH22 ARG A 27 16.480 -8.317 -0.153 1.00 0.00 H new ATOM 379 N VAL A 28 13.660 -2.014 0.288 1.00 0.00 N ATOM 380 CA VAL A 28 13.668 -1.362 -1.004 1.00 0.00 C ATOM 381 C VAL A 28 14.997 -1.559 -1.720 1.00 0.00 C ATOM 382 O VAL A 28 16.009 -1.848 -1.087 1.00 0.00 O ATOM 383 CB VAL A 28 13.407 0.146 -0.865 1.00 0.00 C ATOM 384 CG1 VAL A 28 12.021 0.413 -0.267 1.00 0.00 C ATOM 385 CG2 VAL A 28 14.476 0.797 -0.003 1.00 0.00 C ATOM 0 H VAL A 28 14.424 -1.728 0.900 1.00 0.00 H new ATOM 0 HA VAL A 28 12.871 -1.820 -1.590 1.00 0.00 H new ATOM 0 HB VAL A 28 13.443 0.582 -1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.863 1.488 -0.180 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.256 -0.015 -0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 28 11.957 -0.044 0.720 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.274 1.865 0.083 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.469 0.345 0.989 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.453 0.649 -0.462 1.00 0.00 H new ATOM 395 N ARG A 29 14.977 -1.435 -3.029 1.00 0.00 N ATOM 396 CA ARG A 29 16.203 -1.522 -3.805 1.00 0.00 C ATOM 397 C ARG A 29 16.343 -0.309 -4.730 1.00 0.00 C ATOM 398 O ARG A 29 15.427 0.038 -5.459 1.00 0.00 O ATOM 399 CB ARG A 29 16.235 -2.828 -4.595 1.00 0.00 C ATOM 400 CG ARG A 29 17.509 -3.016 -5.418 1.00 0.00 C ATOM 401 CD ARG A 29 17.577 -4.419 -6.008 1.00 0.00 C ATOM 402 NE ARG A 29 16.396 -4.741 -6.805 1.00 0.00 N ATOM 403 CZ ARG A 29 16.111 -5.970 -7.244 1.00 0.00 C ATOM 404 NH1 ARG A 29 16.954 -6.978 -6.998 1.00 0.00 N ATOM 405 NH2 ARG A 29 15.024 -6.180 -7.959 1.00 0.00 N ATOM 0 H ARG A 29 14.133 -1.275 -3.579 1.00 0.00 H new ATOM 0 HA ARG A 29 17.053 -1.518 -3.122 1.00 0.00 H new ATOM 0 HB2 ARG A 29 16.133 -3.664 -3.903 1.00 0.00 H new ATOM 0 HB3 ARG A 29 15.374 -2.860 -5.262 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.540 -2.279 -6.220 1.00 0.00 H new ATOM 0 HG3 ARG A 29 18.382 -2.840 -4.789 1.00 0.00 H new ATOM 0 HD2 ARG A 29 18.468 -4.507 -6.630 1.00 0.00 H new ATOM 0 HD3 ARG A 29 17.678 -5.146 -5.202 1.00 0.00 H new ATOM 0 HE ARG A 29 15.753 -3.985 -7.040 1.00 0.00 H new ATOM 0 HH11 ARG A 29 17.813 -6.808 -6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.738 -7.917 -7.333 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.400 -5.404 -8.178 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.807 -7.119 -8.294 1.00 0.00 H new ATOM 419 N MET A 30 17.515 0.310 -4.681 1.00 0.00 N ATOM 420 CA MET A 30 17.790 1.524 -5.444 1.00 0.00 C ATOM 421 C MET A 30 17.926 1.192 -6.926 1.00 0.00 C ATOM 422 O MET A 30 18.782 0.388 -7.319 1.00 0.00 O ATOM 423 CB MET A 30 19.052 2.181 -4.918 1.00 0.00 C ATOM 424 CG MET A 30 19.305 3.573 -5.468 1.00 0.00 C ATOM 425 SD MET A 30 18.110 4.786 -4.881 1.00 0.00 S ATOM 426 CE MET A 30 18.794 6.293 -5.565 1.00 0.00 C ATOM 0 H MET A 30 18.300 -0.012 -4.115 1.00 0.00 H new ATOM 0 HA MET A 30 16.960 2.221 -5.328 1.00 0.00 H new ATOM 0 HB2 MET A 30 18.993 2.237 -3.831 1.00 0.00 H new ATOM 0 HB3 MET A 30 19.905 1.547 -5.158 1.00 0.00 H new ATOM 0 HG2 MET A 30 20.308 3.893 -5.186 1.00 0.00 H new ATOM 0 HG3 MET A 30 19.276 3.539 -6.557 1.00 0.00 H new ATOM 0 HE1 MET A 30 18.590 7.124 -4.890 1.00 0.00 H new ATOM 0 HE2 MET A 30 19.871 6.181 -5.688 1.00 0.00 H new ATOM 0 HE3 MET A 30 18.337 6.493 -6.534 1.00 0.00 H new ATOM 436 N LEU A 31 17.067 1.791 -7.745 1.00 0.00 N ATOM 437 CA LEU A 31 17.052 1.492 -9.181 1.00 0.00 C ATOM 438 C LEU A 31 18.089 2.316 -9.935 1.00 0.00 C ATOM 439 O LEU A 31 18.659 1.852 -10.918 1.00 0.00 O ATOM 440 CB LEU A 31 15.662 1.770 -9.762 1.00 0.00 C ATOM 441 CG LEU A 31 14.553 0.882 -9.210 1.00 0.00 C ATOM 442 CD1 LEU A 31 13.200 1.353 -9.725 1.00 0.00 C ATOM 443 CD2 LEU A 31 14.791 -0.561 -9.599 1.00 0.00 C ATOM 0 H LEU A 31 16.377 2.480 -7.447 1.00 0.00 H new ATOM 0 HA LEU A 31 17.299 0.437 -9.301 1.00 0.00 H new ATOM 0 HB2 LEU A 31 15.404 2.812 -9.570 1.00 0.00 H new ATOM 0 HB3 LEU A 31 15.704 1.646 -10.844 1.00 0.00 H new ATOM 0 HG LEU A 31 14.557 0.952 -8.122 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.415 0.712 -9.325 1.00 0.00 H new ATOM 0 HD12 LEU A 31 13.027 2.381 -9.406 1.00 0.00 H new ATOM 0 HD13 LEU A 31 13.188 1.304 -10.814 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.991 -1.183 -9.198 1.00 0.00 H new ATOM 0 HD22 LEU A 31 14.807 -0.647 -10.685 1.00 0.00 H new ATOM 0 HD23 LEU A 31 15.747 -0.894 -9.195 1.00 0.00 H new ATOM 455 N ASP A 32 18.325 3.533 -9.470 1.00 0.00 N ATOM 456 CA ASP A 32 19.237 4.447 -10.153 1.00 0.00 C ATOM 457 C ASP A 32 20.335 4.906 -9.206 1.00 0.00 C ATOM 458 O ASP A 32 20.170 4.837 -7.982 1.00 0.00 O ATOM 459 CB ASP A 32 18.439 5.640 -10.695 1.00 0.00 C ATOM 460 CG ASP A 32 19.290 6.536 -11.570 1.00 0.00 C ATOM 461 OD1 ASP A 32 19.745 6.071 -12.639 1.00 0.00 O ATOM 462 OD2 ASP A 32 19.475 7.718 -11.217 1.00 0.00 O ATOM 0 H ASP A 32 17.900 3.913 -8.624 1.00 0.00 H new ATOM 0 HA ASP A 32 19.715 3.934 -10.987 1.00 0.00 H new ATOM 0 HB2 ASP A 32 17.586 5.276 -11.268 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.040 6.219 -9.862 1.00 0.00 H new ATOM 467 N ASP A 33 21.456 5.353 -9.745 1.00 0.00 N ATOM 468 CA ASP A 33 22.565 5.817 -8.920 1.00 0.00 C ATOM 469 C ASP A 33 22.334 7.265 -8.497 1.00 0.00 C ATOM 470 O ASP A 33 21.950 8.101 -9.312 1.00 0.00 O ATOM 471 CB ASP A 33 23.900 5.667 -9.635 1.00 0.00 C ATOM 472 CG ASP A 33 24.094 6.678 -10.762 1.00 0.00 C ATOM 473 OD1 ASP A 33 23.406 6.580 -11.797 1.00 0.00 O ATOM 474 OD2 ASP A 33 24.970 7.575 -10.631 1.00 0.00 O ATOM 0 H ASP A 33 21.625 5.406 -10.749 1.00 0.00 H new ATOM 0 HA ASP A 33 22.606 5.192 -8.028 1.00 0.00 H new ATOM 0 HB2 ASP A 33 24.707 5.780 -8.911 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.976 4.659 -10.043 1.00 0.00 H new ATOM 479 N TYR A 34 22.562 7.554 -7.233 1.00 0.00 N ATOM 480 CA TYR A 34 22.290 8.884 -6.710 1.00 0.00 C ATOM 481 C TYR A 34 23.097 9.151 -5.447 1.00 0.00 C ATOM 482 O TYR A 34 22.811 8.585 -4.384 1.00 0.00 O ATOM 483 CB TYR A 34 20.790 9.035 -6.427 1.00 0.00 C ATOM 484 CG TYR A 34 20.386 10.440 -6.009 1.00 0.00 C ATOM 485 CD1 TYR A 34 20.372 11.486 -6.928 1.00 0.00 C ATOM 486 CD2 TYR A 34 20.016 10.721 -4.698 1.00 0.00 C ATOM 487 CE1 TYR A 34 20.002 12.758 -6.558 1.00 0.00 C ATOM 488 CE2 TYR A 34 19.631 11.986 -4.326 1.00 0.00 C ATOM 489 CZ TYR A 34 19.627 13.001 -5.258 1.00 0.00 C ATOM 490 OH TYR A 34 19.264 14.278 -4.892 1.00 0.00 O ATOM 0 H TYR A 34 22.932 6.894 -6.550 1.00 0.00 H new ATOM 0 HA TYR A 34 22.589 9.617 -7.459 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.231 8.756 -7.320 1.00 0.00 H new ATOM 0 HB3 TYR A 34 20.505 8.335 -5.641 1.00 0.00 H new ATOM 0 HD1 TYR A 34 20.657 11.295 -7.952 1.00 0.00 H new ATOM 0 HD2 TYR A 34 20.032 9.932 -3.961 1.00 0.00 H new ATOM 0 HE1 TYR A 34 20.006 13.559 -7.283 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.333 12.184 -3.307 1.00 0.00 H new ATOM 0 HH TYR A 34 19.024 14.290 -3.942 1.00 0.00 H new ATOM 500 N GLU A 35 24.092 10.010 -5.590 1.00 0.00 N ATOM 501 CA GLU A 35 24.928 10.460 -4.471 1.00 0.00 C ATOM 502 C GLU A 35 25.699 9.292 -3.861 1.00 0.00 C ATOM 503 O GLU A 35 26.488 8.637 -4.547 1.00 0.00 O ATOM 504 CB GLU A 35 24.062 11.171 -3.405 1.00 0.00 C ATOM 505 CG GLU A 35 23.316 12.390 -3.918 1.00 0.00 C ATOM 506 CD GLU A 35 24.241 13.501 -4.348 1.00 0.00 C ATOM 507 OE1 GLU A 35 24.635 14.304 -3.492 1.00 0.00 O ATOM 508 OE2 GLU A 35 24.599 13.567 -5.550 1.00 0.00 O ATOM 0 H GLU A 35 24.350 10.422 -6.487 1.00 0.00 H new ATOM 0 HA GLU A 35 25.657 11.175 -4.852 1.00 0.00 H new ATOM 0 HB2 GLU A 35 23.340 10.459 -3.006 1.00 0.00 H new ATOM 0 HB3 GLU A 35 24.702 11.473 -2.576 1.00 0.00 H new ATOM 0 HG2 GLU A 35 22.689 12.099 -4.760 1.00 0.00 H new ATOM 0 HG3 GLU A 35 22.651 12.759 -3.137 1.00 0.00 H new ATOM 515 N GLU A 36 25.450 9.023 -2.592 1.00 0.00 N ATOM 516 CA GLU A 36 26.115 7.941 -1.876 1.00 0.00 C ATOM 517 C GLU A 36 25.583 6.573 -2.311 1.00 0.00 C ATOM 518 O GLU A 36 26.296 5.567 -2.203 1.00 0.00 O ATOM 519 CB GLU A 36 25.920 8.119 -0.382 1.00 0.00 C ATOM 520 CG GLU A 36 26.450 9.451 0.142 1.00 0.00 C ATOM 521 CD GLU A 36 26.046 9.715 1.576 1.00 0.00 C ATOM 522 OE1 GLU A 36 26.548 9.018 2.467 1.00 0.00 O ATOM 523 OE2 GLU A 36 25.235 10.624 1.813 1.00 0.00 O ATOM 0 H GLU A 36 24.782 9.546 -2.026 1.00 0.00 H new ATOM 0 HA GLU A 36 27.178 7.980 -2.115 1.00 0.00 H new ATOM 0 HB2 GLU A 36 24.858 8.042 -0.150 1.00 0.00 H new ATOM 0 HB3 GLU A 36 26.421 7.305 0.142 1.00 0.00 H new ATOM 0 HG2 GLU A 36 27.537 9.460 0.067 1.00 0.00 H new ATOM 0 HG3 GLU A 36 26.081 10.259 -0.490 1.00 0.00 H new ATOM 530 N ILE A 37 24.357 6.547 -2.785 1.00 0.00 N ATOM 531 CA ILE A 37 23.695 5.292 -3.107 1.00 0.00 C ATOM 532 C ILE A 37 23.750 5.013 -4.603 1.00 0.00 C ATOM 533 O ILE A 37 23.814 5.952 -5.385 1.00 0.00 O ATOM 534 CB ILE A 37 22.227 5.333 -2.624 1.00 0.00 C ATOM 535 CG1 ILE A 37 22.151 5.862 -1.178 1.00 0.00 C ATOM 536 CG2 ILE A 37 21.594 3.946 -2.703 1.00 0.00 C ATOM 537 CD1 ILE A 37 22.995 5.073 -0.186 1.00 0.00 C ATOM 0 H ILE A 37 23.793 7.379 -2.958 1.00 0.00 H new ATOM 0 HA ILE A 37 24.219 4.485 -2.594 1.00 0.00 H new ATOM 0 HB ILE A 37 21.674 6.007 -3.278 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.472 6.903 -1.165 1.00 0.00 H new ATOM 0 HG13 ILE A 37 21.112 5.845 -0.850 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.561 3.997 -2.359 1.00 0.00 H new ATOM 0 HG22 ILE A 37 21.615 3.594 -3.735 1.00 0.00 H new ATOM 0 HG23 ILE A 37 22.153 3.255 -2.072 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.888 5.507 0.808 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.660 4.036 -0.167 1.00 0.00 H new ATOM 0 HD13 ILE A 37 24.042 5.111 -0.488 1.00 0.00 H new ATOM 549 N SER A 38 23.753 3.748 -4.984 1.00 0.00 N ATOM 550 CA SER A 38 23.870 3.374 -6.383 1.00 0.00 C ATOM 551 C SER A 38 22.814 2.332 -6.723 1.00 0.00 C ATOM 552 O SER A 38 22.137 1.822 -5.843 1.00 0.00 O ATOM 553 CB SER A 38 25.278 2.857 -6.645 1.00 0.00 C ATOM 554 OG SER A 38 25.600 1.783 -5.785 1.00 0.00 O ATOM 0 H SER A 38 23.675 2.959 -4.342 1.00 0.00 H new ATOM 0 HA SER A 38 23.700 4.239 -7.024 1.00 0.00 H new ATOM 0 HB2 SER A 38 25.361 2.532 -7.682 1.00 0.00 H new ATOM 0 HB3 SER A 38 25.996 3.665 -6.505 1.00 0.00 H new ATOM 0 HG SER A 38 24.860 1.631 -5.160 1.00 0.00 H new ATOM 560 N ALA A 39 22.697 2.010 -8.004 1.00 0.00 N ATOM 561 CA ALA A 39 21.726 1.029 -8.455 1.00 0.00 C ATOM 562 C ALA A 39 22.059 -0.353 -7.903 1.00 0.00 C ATOM 563 O ALA A 39 23.178 -0.827 -8.026 1.00 0.00 O ATOM 564 CB ALA A 39 21.684 0.990 -9.965 1.00 0.00 C ATOM 0 H ALA A 39 23.264 2.416 -8.748 1.00 0.00 H new ATOM 0 HA ALA A 39 20.745 1.322 -8.082 1.00 0.00 H new ATOM 0 HB1 ALA A 39 20.952 0.250 -10.290 1.00 0.00 H new ATOM 0 HB2 ALA A 39 21.402 1.971 -10.347 1.00 0.00 H new ATOM 0 HB3 ALA A 39 22.668 0.720 -10.349 1.00 0.00 H new ATOM 570 N GLY A 40 21.074 -0.987 -7.290 1.00 0.00 N ATOM 571 CA GLY A 40 21.294 -2.296 -6.721 1.00 0.00 C ATOM 572 C GLY A 40 21.363 -2.292 -5.214 1.00 0.00 C ATOM 573 O GLY A 40 21.162 -3.329 -4.585 1.00 0.00 O ATOM 0 H GLY A 40 20.129 -0.620 -7.177 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.491 -2.961 -7.038 1.00 0.00 H new ATOM 0 HA3 GLY A 40 22.223 -2.705 -7.118 1.00 0.00 H new ATOM 577 N ASP A 41 21.643 -1.126 -4.623 1.00 0.00 N ATOM 578 CA ASP A 41 21.706 -0.996 -3.170 1.00 0.00 C ATOM 579 C ASP A 41 20.355 -1.329 -2.541 1.00 0.00 C ATOM 580 O ASP A 41 19.311 -0.939 -3.065 1.00 0.00 O ATOM 581 CB ASP A 41 22.137 0.414 -2.763 1.00 0.00 C ATOM 582 CG ASP A 41 23.640 0.616 -2.843 1.00 0.00 C ATOM 583 OD1 ASP A 41 24.370 -0.122 -2.158 1.00 0.00 O ATOM 584 OD2 ASP A 41 24.096 1.506 -3.595 1.00 0.00 O ATOM 0 H ASP A 41 21.829 -0.261 -5.131 1.00 0.00 H new ATOM 0 HA ASP A 41 22.450 -1.704 -2.805 1.00 0.00 H new ATOM 0 HB2 ASP A 41 21.643 1.140 -3.408 1.00 0.00 H new ATOM 0 HB3 ASP A 41 21.802 0.612 -1.745 1.00 0.00 H new ATOM 589 N GLU A 42 20.380 -2.088 -1.448 1.00 0.00 N ATOM 590 CA GLU A 42 19.151 -2.474 -0.769 1.00 0.00 C ATOM 591 C GLU A 42 19.046 -1.754 0.568 1.00 0.00 C ATOM 592 O GLU A 42 20.056 -1.497 1.233 1.00 0.00 O ATOM 593 CB GLU A 42 19.124 -3.978 -0.532 1.00 0.00 C ATOM 594 CG GLU A 42 19.105 -4.793 -1.823 1.00 0.00 C ATOM 595 CD GLU A 42 19.144 -6.273 -1.554 1.00 0.00 C ATOM 596 OE1 GLU A 42 18.103 -6.848 -1.187 1.00 0.00 O ATOM 597 OE2 GLU A 42 20.224 -6.884 -1.688 1.00 0.00 O ATOM 0 H GLU A 42 21.233 -2.445 -1.018 1.00 0.00 H new ATOM 0 HA GLU A 42 18.308 -2.196 -1.401 1.00 0.00 H new ATOM 0 HB2 GLU A 42 19.997 -4.262 0.056 1.00 0.00 H new ATOM 0 HB3 GLU A 42 18.245 -4.230 0.061 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.207 -4.551 -2.392 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.958 -4.514 -2.441 1.00 0.00 H new ATOM 604 N GLY A 43 17.826 -1.439 0.976 1.00 0.00 N ATOM 605 CA GLY A 43 17.641 -0.754 2.242 1.00 0.00 C ATOM 606 C GLY A 43 16.281 -1.020 2.859 1.00 0.00 C ATOM 607 O GLY A 43 15.412 -1.611 2.244 1.00 0.00 O ATOM 0 H GLY A 43 16.969 -1.642 0.462 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.419 -1.069 2.938 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.763 0.319 2.091 1.00 0.00 H new ATOM 611 N GLU A 44 16.120 -0.569 4.100 1.00 0.00 N ATOM 612 CA GLU A 44 14.875 -0.707 4.836 1.00 0.00 C ATOM 613 C GLU A 44 14.180 0.655 4.904 1.00 0.00 C ATOM 614 O GLU A 44 14.835 1.680 5.120 1.00 0.00 O ATOM 615 CB GLU A 44 15.132 -1.233 6.256 1.00 0.00 C ATOM 616 CG GLU A 44 13.873 -1.508 7.068 1.00 0.00 C ATOM 617 CD GLU A 44 13.133 -2.733 6.644 1.00 0.00 C ATOM 618 OE1 GLU A 44 12.304 -2.639 5.705 1.00 0.00 O ATOM 619 OE2 GLU A 44 13.352 -3.821 7.232 1.00 0.00 O ATOM 0 H GLU A 44 16.856 -0.095 4.623 1.00 0.00 H new ATOM 0 HA GLU A 44 14.238 -1.425 4.319 1.00 0.00 H new ATOM 0 HB2 GLU A 44 15.713 -2.153 6.189 1.00 0.00 H new ATOM 0 HB3 GLU A 44 15.744 -0.508 6.793 1.00 0.00 H new ATOM 0 HG2 GLU A 44 14.145 -1.606 8.119 1.00 0.00 H new ATOM 0 HG3 GLU A 44 13.207 -0.648 6.990 1.00 0.00 H new ATOM 626 N PHE A 45 12.881 0.672 4.741 1.00 0.00 N ATOM 627 CA PHE A 45 12.119 1.913 4.769 1.00 0.00 C ATOM 628 C PHE A 45 11.781 2.276 6.225 1.00 0.00 C ATOM 629 O PHE A 45 11.093 1.528 6.898 1.00 0.00 O ATOM 630 CB PHE A 45 10.834 1.761 3.953 1.00 0.00 C ATOM 631 CG PHE A 45 9.797 2.825 4.221 1.00 0.00 C ATOM 632 CD1 PHE A 45 9.962 4.120 3.745 1.00 0.00 C ATOM 633 CD2 PHE A 45 8.657 2.521 4.946 1.00 0.00 C ATOM 634 CE1 PHE A 45 9.010 5.076 3.993 1.00 0.00 C ATOM 635 CE2 PHE A 45 7.693 3.479 5.193 1.00 0.00 C ATOM 636 CZ PHE A 45 7.873 4.766 4.715 1.00 0.00 C ATOM 0 H PHE A 45 12.317 -0.164 4.586 1.00 0.00 H new ATOM 0 HA PHE A 45 12.718 2.711 4.330 1.00 0.00 H new ATOM 0 HB2 PHE A 45 11.087 1.776 2.893 1.00 0.00 H new ATOM 0 HB3 PHE A 45 10.398 0.784 4.163 1.00 0.00 H new ATOM 0 HD1 PHE A 45 10.844 4.375 3.177 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.519 1.519 5.324 1.00 0.00 H new ATOM 0 HE1 PHE A 45 9.150 6.080 3.621 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.806 3.226 5.755 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.128 5.524 4.906 1.00 0.00 H new ATOM 646 N ARG A 46 12.284 3.416 6.701 1.00 0.00 N ATOM 647 CA ARG A 46 11.986 3.828 8.067 1.00 0.00 C ATOM 648 C ARG A 46 10.737 4.710 8.104 1.00 0.00 C ATOM 649 O ARG A 46 9.813 4.437 8.863 1.00 0.00 O ATOM 650 CB ARG A 46 13.183 4.577 8.647 1.00 0.00 C ATOM 651 CG ARG A 46 14.488 3.775 8.589 1.00 0.00 C ATOM 652 CD ARG A 46 15.678 4.589 9.071 1.00 0.00 C ATOM 653 NE ARG A 46 15.628 4.895 10.497 1.00 0.00 N ATOM 654 CZ ARG A 46 16.465 4.393 11.410 1.00 0.00 C ATOM 655 NH1 ARG A 46 17.436 3.575 11.007 1.00 0.00 N ATOM 656 NH2 ARG A 46 16.332 4.719 12.675 1.00 0.00 N ATOM 0 H ARG A 46 12.883 4.053 6.176 1.00 0.00 H new ATOM 0 HA ARG A 46 11.792 2.941 8.670 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.315 5.512 8.103 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.971 4.838 9.684 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.390 2.878 9.201 1.00 0.00 H new ATOM 0 HG3 ARG A 46 14.665 3.444 7.566 1.00 0.00 H new ATOM 0 HD2 ARG A 46 16.595 4.041 8.856 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.724 5.521 8.508 1.00 0.00 H new ATOM 0 HE ARG A 46 14.904 5.537 10.819 1.00 0.00 H new ATOM 0 HH11 ARG A 46 17.530 3.343 10.018 1.00 0.00 H new ATOM 0 HH12 ARG A 46 18.086 3.181 11.687 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.589 5.356 12.962 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.972 4.335 13.371 1.00 0.00 H new ATOM 670 N GLN A 47 10.716 5.738 7.269 1.00 0.00 N ATOM 671 CA GLN A 47 9.575 6.669 7.144 1.00 0.00 C ATOM 672 C GLN A 47 9.935 7.781 6.185 1.00 0.00 C ATOM 673 O GLN A 47 11.085 7.899 5.765 1.00 0.00 O ATOM 674 CB GLN A 47 9.112 7.250 8.493 1.00 0.00 C ATOM 675 CG GLN A 47 10.013 8.326 9.100 1.00 0.00 C ATOM 676 CD GLN A 47 11.298 7.771 9.672 1.00 0.00 C ATOM 677 OE1 GLN A 47 12.369 7.817 8.896 1.00 0.00 O flip ATOM 678 NE2 GLN A 47 11.345 7.341 10.820 1.00 0.00 N flip ATOM 0 H GLN A 47 11.493 5.962 6.647 1.00 0.00 H new ATOM 0 HA GLN A 47 8.733 6.096 6.757 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.114 7.670 8.363 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.023 6.432 9.208 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.252 9.065 8.335 1.00 0.00 H new ATOM 0 HG3 GLN A 47 9.467 8.847 9.887 1.00 0.00 H new ATOM 0 HE21 GLN A 47 10.500 7.320 11.392 1.00 0.00 H new ATOM 0 HE22 GLN A 47 12.229 7.005 11.203 1.00 0.00 H new ATOM 687 N SER A 48 8.948 8.598 5.834 1.00 0.00 N ATOM 688 CA SER A 48 9.131 9.702 4.906 1.00 0.00 C ATOM 689 C SER A 48 8.862 11.026 5.629 1.00 0.00 C ATOM 690 O SER A 48 8.183 11.037 6.651 1.00 0.00 O ATOM 691 CB SER A 48 8.181 9.532 3.730 1.00 0.00 C ATOM 692 OG SER A 48 6.882 9.194 4.193 1.00 0.00 O ATOM 0 H SER A 48 7.995 8.511 6.188 1.00 0.00 H new ATOM 0 HA SER A 48 10.155 9.710 4.533 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.140 10.454 3.150 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.551 8.753 3.064 1.00 0.00 H new ATOM 0 HG SER A 48 6.246 9.245 3.449 1.00 0.00 H new ATOM 749 N PRO A 53 7.423 13.045 -1.413 1.00 0.00 N ATOM 750 CA PRO A 53 8.615 12.566 -2.136 1.00 0.00 C ATOM 751 C PRO A 53 9.879 12.315 -1.277 1.00 0.00 C ATOM 752 O PRO A 53 10.497 11.277 -1.426 1.00 0.00 O ATOM 753 CB PRO A 53 8.876 13.658 -3.189 1.00 0.00 C ATOM 754 CG PRO A 53 7.717 14.618 -3.097 1.00 0.00 C ATOM 755 CD PRO A 53 6.649 13.929 -2.292 1.00 0.00 C ATOM 0 HA PRO A 53 8.414 11.576 -2.546 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.820 14.168 -2.995 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.946 13.227 -4.188 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.022 15.549 -2.619 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.348 14.876 -4.090 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.049 14.640 -1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.963 13.368 -2.927 1.00 0.00 H new ATOM 763 N PRO A 54 10.314 13.254 -0.401 1.00 0.00 N ATOM 764 CA PRO A 54 11.437 12.990 0.509 1.00 0.00 C ATOM 765 C PRO A 54 11.166 11.817 1.451 1.00 0.00 C ATOM 766 O PRO A 54 10.260 11.863 2.294 1.00 0.00 O ATOM 767 CB PRO A 54 11.584 14.290 1.312 1.00 0.00 C ATOM 768 CG PRO A 54 10.308 15.023 1.103 1.00 0.00 C ATOM 769 CD PRO A 54 9.838 14.624 -0.263 1.00 0.00 C ATOM 0 HA PRO A 54 12.335 12.715 -0.043 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.751 14.083 2.369 1.00 0.00 H new ATOM 0 HB3 PRO A 54 12.436 14.874 0.963 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.574 14.758 1.864 1.00 0.00 H new ATOM 0 HG3 PRO A 54 10.459 16.101 1.167 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.753 14.682 -0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 54 10.252 15.272 -1.035 1.00 0.00 H new ATOM 777 N VAL A 55 11.967 10.781 1.317 1.00 0.00 N ATOM 778 CA VAL A 55 11.771 9.573 2.114 1.00 0.00 C ATOM 779 C VAL A 55 13.090 9.179 2.770 1.00 0.00 C ATOM 780 O VAL A 55 14.149 9.294 2.170 1.00 0.00 O ATOM 781 CB VAL A 55 11.240 8.401 1.241 1.00 0.00 C ATOM 782 CG1 VAL A 55 12.226 7.991 0.156 1.00 0.00 C ATOM 783 CG2 VAL A 55 10.875 7.208 2.107 1.00 0.00 C ATOM 0 H VAL A 55 12.756 10.743 0.671 1.00 0.00 H new ATOM 0 HA VAL A 55 11.026 9.783 2.881 1.00 0.00 H new ATOM 0 HB VAL A 55 10.342 8.762 0.739 1.00 0.00 H new ATOM 0 HG11 VAL A 55 11.807 7.169 -0.425 1.00 0.00 H new ATOM 0 HG12 VAL A 55 12.417 8.839 -0.501 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.161 7.670 0.616 1.00 0.00 H new ATOM 0 HG21 VAL A 55 10.506 6.400 1.476 1.00 0.00 H new ATOM 0 HG22 VAL A 55 11.757 6.870 2.651 1.00 0.00 H new ATOM 0 HG23 VAL A 55 10.100 7.497 2.817 1.00 0.00 H new ATOM 793 N GLN A 56 13.027 8.742 4.020 1.00 0.00 N ATOM 794 CA GLN A 56 14.225 8.384 4.750 1.00 0.00 C ATOM 795 C GLN A 56 14.397 6.861 4.753 1.00 0.00 C ATOM 796 O GLN A 56 13.558 6.138 5.308 1.00 0.00 O ATOM 797 CB GLN A 56 14.193 8.921 6.189 1.00 0.00 C ATOM 798 CG GLN A 56 15.507 8.756 6.918 1.00 0.00 C ATOM 799 CD GLN A 56 15.612 9.609 8.168 1.00 0.00 C ATOM 800 OE1 GLN A 56 16.834 10.053 8.470 1.00 0.00 O flip ATOM 801 NE2 GLN A 56 14.631 9.889 8.835 1.00 0.00 N flip ATOM 0 H GLN A 56 12.160 8.629 4.545 1.00 0.00 H new ATOM 0 HA GLN A 56 15.076 8.843 4.247 1.00 0.00 H new ATOM 0 HB2 GLN A 56 13.927 9.978 6.169 1.00 0.00 H new ATOM 0 HB3 GLN A 56 13.410 8.405 6.745 1.00 0.00 H new ATOM 0 HG2 GLN A 56 15.634 7.708 7.190 1.00 0.00 H new ATOM 0 HG3 GLN A 56 16.324 9.012 6.243 1.00 0.00 H new ATOM 0 HE21 GLN A 56 13.714 9.529 8.570 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.727 10.483 9.658 1.00 0.00 H new ATOM 810 N VAL A 57 15.465 6.412 4.131 1.00 0.00 N ATOM 811 CA VAL A 57 15.697 4.986 3.921 1.00 0.00 C ATOM 812 C VAL A 57 17.035 4.565 4.496 1.00 0.00 C ATOM 813 O VAL A 57 18.049 5.225 4.271 1.00 0.00 O ATOM 814 CB VAL A 57 15.651 4.657 2.411 1.00 0.00 C ATOM 815 CG1 VAL A 57 15.904 3.174 2.161 1.00 0.00 C ATOM 816 CG2 VAL A 57 14.294 5.066 1.815 1.00 0.00 C ATOM 0 H VAL A 57 16.197 7.015 3.756 1.00 0.00 H new ATOM 0 HA VAL A 57 14.910 4.435 4.435 1.00 0.00 H new ATOM 0 HB VAL A 57 16.442 5.225 1.922 1.00 0.00 H new ATOM 0 HG11 VAL A 57 15.865 2.974 1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 57 16.887 2.903 2.546 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.141 2.584 2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 57 14.277 4.828 0.751 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.496 4.523 2.321 1.00 0.00 H new ATOM 0 HG23 VAL A 57 14.146 6.137 1.949 1.00 0.00 H new ATOM 826 N PHE A 58 17.017 3.495 5.262 1.00 0.00 N ATOM 827 CA PHE A 58 18.237 2.939 5.827 1.00 0.00 C ATOM 828 C PHE A 58 18.838 1.953 4.842 1.00 0.00 C ATOM 829 O PHE A 58 18.227 0.937 4.531 1.00 0.00 O ATOM 830 CB PHE A 58 17.955 2.235 7.162 1.00 0.00 C ATOM 831 CG PHE A 58 19.155 1.517 7.733 1.00 0.00 C ATOM 832 CD1 PHE A 58 20.206 2.242 8.287 1.00 0.00 C ATOM 833 CD2 PHE A 58 19.232 0.137 7.730 1.00 0.00 C ATOM 834 CE1 PHE A 58 21.300 1.595 8.820 1.00 0.00 C ATOM 835 CE2 PHE A 58 20.314 -0.514 8.261 1.00 0.00 C ATOM 836 CZ PHE A 58 21.351 0.216 8.802 1.00 0.00 C ATOM 0 H PHE A 58 16.168 2.987 5.511 1.00 0.00 H new ATOM 0 HA PHE A 58 18.938 3.752 6.015 1.00 0.00 H new ATOM 0 HB2 PHE A 58 17.605 2.972 7.885 1.00 0.00 H new ATOM 0 HB3 PHE A 58 17.146 1.518 7.021 1.00 0.00 H new ATOM 0 HD1 PHE A 58 20.164 3.321 8.299 1.00 0.00 H new ATOM 0 HD2 PHE A 58 18.425 -0.438 7.301 1.00 0.00 H new ATOM 0 HE1 PHE A 58 22.112 2.163 9.249 1.00 0.00 H new ATOM 0 HE2 PHE A 58 20.355 -1.593 8.256 1.00 0.00 H new ATOM 0 HZ PHE A 58 22.209 -0.295 9.214 1.00 0.00 H new ATOM 846 N TRP A 59 20.030 2.241 4.382 1.00 0.00 N ATOM 847 CA TRP A 59 20.643 1.409 3.353 1.00 0.00 C ATOM 848 C TRP A 59 21.548 0.346 3.962 1.00 0.00 C ATOM 849 O TRP A 59 22.531 0.665 4.616 1.00 0.00 O ATOM 850 CB TRP A 59 21.407 2.291 2.358 1.00 0.00 C ATOM 851 CG TRP A 59 20.481 3.186 1.585 1.00 0.00 C ATOM 852 CD1 TRP A 59 20.247 4.516 1.802 1.00 0.00 C ATOM 853 CD2 TRP A 59 19.641 2.807 0.477 1.00 0.00 C ATOM 854 NE1 TRP A 59 19.334 4.981 0.890 1.00 0.00 N ATOM 855 CE2 TRP A 59 18.948 3.955 0.073 1.00 0.00 C ATOM 856 CE3 TRP A 59 19.420 1.610 -0.225 1.00 0.00 C ATOM 857 CZ2 TRP A 59 18.047 3.959 -0.979 1.00 0.00 C ATOM 858 CZ3 TRP A 59 18.520 1.613 -1.278 1.00 0.00 C ATOM 859 CH2 TRP A 59 17.835 2.786 -1.639 1.00 0.00 C ATOM 0 H TRP A 59 20.596 3.031 4.692 1.00 0.00 H new ATOM 0 HA TRP A 59 19.853 0.883 2.817 1.00 0.00 H new ATOM 0 HB2 TRP A 59 22.136 2.898 2.895 1.00 0.00 H new ATOM 0 HB3 TRP A 59 21.965 1.660 1.666 1.00 0.00 H new ATOM 0 HD1 TRP A 59 20.711 5.111 2.575 1.00 0.00 H new ATOM 0 HE1 TRP A 59 18.996 5.942 0.831 1.00 0.00 H new ATOM 0 HE3 TRP A 59 19.942 0.705 0.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 17.530 4.862 -1.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 18.342 0.701 -1.829 1.00 0.00 H new ATOM 0 HH2 TRP A 59 17.128 2.757 -2.455 1.00 0.00 H new ATOM 870 N GLU A 60 21.192 -0.899 3.704 1.00 0.00 N ATOM 871 CA GLU A 60 21.860 -2.036 4.332 1.00 0.00 C ATOM 872 C GLU A 60 23.286 -2.181 3.825 1.00 0.00 C ATOM 873 O GLU A 60 24.216 -2.370 4.601 1.00 0.00 O ATOM 874 CB GLU A 60 21.082 -3.328 4.062 1.00 0.00 C ATOM 875 CG GLU A 60 19.615 -3.263 4.466 1.00 0.00 C ATOM 876 CD GLU A 60 18.958 -4.632 4.382 1.00 0.00 C ATOM 877 OE1 GLU A 60 18.454 -5.001 3.304 1.00 0.00 O ATOM 878 OE2 GLU A 60 18.950 -5.337 5.405 1.00 0.00 O ATOM 0 H GLU A 60 20.442 -1.154 3.062 1.00 0.00 H new ATOM 0 HA GLU A 60 21.891 -1.853 5.406 1.00 0.00 H new ATOM 0 HB2 GLU A 60 21.146 -3.563 3.000 1.00 0.00 H new ATOM 0 HB3 GLU A 60 21.560 -4.147 4.599 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.532 -2.879 5.483 1.00 0.00 H new ATOM 0 HG3 GLU A 60 19.088 -2.564 3.817 1.00 0.00 H new ATOM 885 N SER A 61 23.421 -2.112 2.509 1.00 0.00 N ATOM 886 CA SER A 61 24.700 -2.304 1.852 1.00 0.00 C ATOM 887 C SER A 61 25.713 -1.256 2.282 1.00 0.00 C ATOM 888 O SER A 61 26.919 -1.537 2.350 1.00 0.00 O ATOM 889 CB SER A 61 24.478 -2.275 0.351 1.00 0.00 C ATOM 890 OG SER A 61 23.516 -1.307 -0.001 1.00 0.00 O ATOM 0 H SER A 61 22.648 -1.922 1.871 1.00 0.00 H new ATOM 0 HA SER A 61 25.115 -3.269 2.143 1.00 0.00 H new ATOM 0 HB2 SER A 61 25.419 -2.058 -0.155 1.00 0.00 H new ATOM 0 HB3 SER A 61 24.152 -3.257 0.009 1.00 0.00 H new ATOM 0 HG SER A 61 23.891 -0.703 -0.676 1.00 0.00 H new ATOM 896 N THR A 62 25.243 -0.051 2.559 1.00 0.00 N ATOM 897 CA THR A 62 26.106 1.008 3.061 1.00 0.00 C ATOM 898 C THR A 62 26.236 0.905 4.578 1.00 0.00 C ATOM 899 O THR A 62 27.326 0.669 5.115 1.00 0.00 O ATOM 900 CB THR A 62 25.537 2.379 2.679 1.00 0.00 C ATOM 901 OG1 THR A 62 24.961 2.292 1.368 1.00 0.00 O ATOM 902 CG2 THR A 62 26.617 3.452 2.709 1.00 0.00 C ATOM 0 H THR A 62 24.266 0.220 2.445 1.00 0.00 H new ATOM 0 HA THR A 62 27.093 0.896 2.612 1.00 0.00 H new ATOM 0 HB THR A 62 24.774 2.661 3.404 1.00 0.00 H new ATOM 0 HG1 THR A 62 24.592 3.164 1.114 1.00 0.00 H new ATOM 0 HG21 THR A 62 26.183 4.413 2.434 1.00 0.00 H new ATOM 0 HG22 THR A 62 27.037 3.518 3.713 1.00 0.00 H new ATOM 0 HG23 THR A 62 27.406 3.194 2.002 1.00 0.00 H new ATOM 910 N GLY A 63 25.120 1.027 5.254 1.00 0.00 N ATOM 911 CA GLY A 63 25.091 1.011 6.710 1.00 0.00 C ATOM 912 C GLY A 63 24.662 2.343 7.275 1.00 0.00 C ATOM 913 O GLY A 63 24.774 2.573 8.482 1.00 0.00 O ATOM 0 H GLY A 63 24.204 1.140 4.819 1.00 0.00 H new ATOM 0 HA2 GLY A 63 24.407 0.234 7.052 1.00 0.00 H new ATOM 0 HA3 GLY A 63 26.080 0.756 7.091 1.00 0.00 H new ATOM 917 N ARG A 64 24.161 3.211 6.417 1.00 0.00 N ATOM 918 CA ARG A 64 23.728 4.535 6.853 1.00 0.00 C ATOM 919 C ARG A 64 22.350 4.842 6.289 1.00 0.00 C ATOM 920 O ARG A 64 21.932 4.254 5.296 1.00 0.00 O ATOM 921 CB ARG A 64 24.740 5.592 6.394 1.00 0.00 C ATOM 922 CG ARG A 64 24.820 5.775 4.897 1.00 0.00 C ATOM 923 CD ARG A 64 25.975 6.670 4.496 1.00 0.00 C ATOM 924 NE ARG A 64 27.270 6.077 4.790 1.00 0.00 N ATOM 925 CZ ARG A 64 28.417 6.434 4.216 1.00 0.00 C ATOM 926 NH1 ARG A 64 28.441 7.409 3.309 1.00 0.00 N ATOM 927 NH2 ARG A 64 29.544 5.809 4.540 1.00 0.00 N ATOM 0 H ARG A 64 24.042 3.030 5.420 1.00 0.00 H new ATOM 0 HA ARG A 64 23.672 4.553 7.941 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.481 6.547 6.851 1.00 0.00 H new ATOM 0 HB3 ARG A 64 25.727 5.318 6.767 1.00 0.00 H new ATOM 0 HG2 ARG A 64 24.932 4.802 4.418 1.00 0.00 H new ATOM 0 HG3 ARG A 64 23.886 6.204 4.534 1.00 0.00 H new ATOM 0 HD2 ARG A 64 25.911 6.883 3.429 1.00 0.00 H new ATOM 0 HD3 ARG A 64 25.889 7.623 5.017 1.00 0.00 H new ATOM 0 HE ARG A 64 27.302 5.333 5.487 1.00 0.00 H new ATOM 0 HH11 ARG A 64 27.578 7.887 3.051 1.00 0.00 H new ATOM 0 HH12 ARG A 64 29.323 7.678 2.873 1.00 0.00 H new ATOM 0 HH21 ARG A 64 29.530 5.056 5.228 1.00 0.00 H new ATOM 0 HH22 ARG A 64 30.423 6.082 4.101 1.00 0.00 H new ATOM 941 N THR A 65 21.626 5.730 6.968 1.00 0.00 N ATOM 942 CA THR A 65 20.317 6.150 6.511 1.00 0.00 C ATOM 943 C THR A 65 20.420 7.417 5.649 1.00 0.00 C ATOM 944 O THR A 65 21.285 8.275 5.878 1.00 0.00 O ATOM 945 CB THR A 65 19.385 6.393 7.715 1.00 0.00 C ATOM 946 OG1 THR A 65 19.424 5.293 8.611 1.00 0.00 O ATOM 947 CG2 THR A 65 17.954 6.615 7.252 1.00 0.00 C ATOM 0 H THR A 65 21.931 6.169 7.837 1.00 0.00 H new ATOM 0 HA THR A 65 19.896 5.354 5.896 1.00 0.00 H new ATOM 0 HB THR A 65 19.736 7.287 8.231 1.00 0.00 H new ATOM 0 HG1 THR A 65 18.827 5.467 9.369 1.00 0.00 H new ATOM 0 HG21 THR A 65 17.314 6.784 8.118 1.00 0.00 H new ATOM 0 HG22 THR A 65 17.915 7.484 6.596 1.00 0.00 H new ATOM 0 HG23 THR A 65 17.606 5.735 6.710 1.00 0.00 H new ATOM 955 N TYR A 66 19.532 7.559 4.684 1.00 0.00 N ATOM 956 CA TYR A 66 19.601 8.645 3.723 1.00 0.00 C ATOM 957 C TYR A 66 18.215 9.026 3.237 1.00 0.00 C ATOM 958 O TYR A 66 17.325 8.163 3.154 1.00 0.00 O ATOM 959 CB TYR A 66 20.497 8.219 2.548 1.00 0.00 C ATOM 960 CG TYR A 66 20.661 9.277 1.481 1.00 0.00 C ATOM 961 CD1 TYR A 66 21.325 10.469 1.750 1.00 0.00 C ATOM 962 CD2 TYR A 66 20.139 9.093 0.208 1.00 0.00 C ATOM 963 CE1 TYR A 66 21.467 11.431 0.791 1.00 0.00 C ATOM 964 CE2 TYR A 66 20.278 10.060 -0.765 1.00 0.00 C ATOM 965 CZ TYR A 66 20.943 11.230 -0.467 1.00 0.00 C ATOM 966 OH TYR A 66 21.077 12.215 -1.433 1.00 0.00 O ATOM 0 H TYR A 66 18.744 6.927 4.543 1.00 0.00 H new ATOM 0 HA TYR A 66 20.031 9.524 4.203 1.00 0.00 H new ATOM 0 HB2 TYR A 66 21.481 7.952 2.934 1.00 0.00 H new ATOM 0 HB3 TYR A 66 20.079 7.321 2.093 1.00 0.00 H new ATOM 0 HD1 TYR A 66 21.736 10.637 2.735 1.00 0.00 H new ATOM 0 HD2 TYR A 66 19.615 8.177 -0.024 1.00 0.00 H new ATOM 0 HE1 TYR A 66 21.990 12.348 1.019 1.00 0.00 H new ATOM 0 HE2 TYR A 66 19.869 9.902 -1.752 1.00 0.00 H new ATOM 0 HH TYR A 66 20.808 11.857 -2.305 1.00 0.00 H new ATOM 976 N TRP A 67 18.003 10.308 2.923 1.00 0.00 N ATOM 977 CA TRP A 67 16.726 10.768 2.361 1.00 0.00 C ATOM 978 C TRP A 67 16.792 10.684 0.847 1.00 0.00 C ATOM 979 O TRP A 67 17.606 11.367 0.225 1.00 0.00 O ATOM 980 CB TRP A 67 16.393 12.203 2.757 1.00 0.00 C ATOM 981 CG TRP A 67 16.308 12.469 4.220 1.00 0.00 C ATOM 982 CD1 TRP A 67 15.442 11.906 5.109 1.00 0.00 C ATOM 983 CD2 TRP A 67 17.099 13.404 4.968 1.00 0.00 C ATOM 984 NE1 TRP A 67 15.633 12.426 6.364 1.00 0.00 N ATOM 985 CE2 TRP A 67 16.665 13.321 6.314 1.00 0.00 C ATOM 986 CE3 TRP A 67 18.133 14.266 4.643 1.00 0.00 C ATOM 987 CZ2 TRP A 67 17.226 14.111 7.311 1.00 0.00 C ATOM 988 CZ3 TRP A 67 18.697 15.028 5.653 1.00 0.00 C ATOM 989 CH2 TRP A 67 18.230 14.960 6.970 1.00 0.00 C ATOM 0 H TRP A 67 18.697 11.045 3.048 1.00 0.00 H new ATOM 0 HA TRP A 67 15.944 10.123 2.761 1.00 0.00 H new ATOM 0 HB2 TRP A 67 17.149 12.862 2.330 1.00 0.00 H new ATOM 0 HB3 TRP A 67 15.440 12.474 2.302 1.00 0.00 H new ATOM 0 HD1 TRP A 67 14.707 11.155 4.860 1.00 0.00 H new ATOM 0 HE1 TRP A 67 15.095 12.185 7.196 1.00 0.00 H new ATOM 0 HE3 TRP A 67 18.491 14.342 3.627 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 16.873 14.051 8.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 19.517 15.691 5.418 1.00 0.00 H new ATOM 0 HH2 TRP A 67 18.674 15.591 7.726 1.00 0.00 H new ATOM 1000 N VAL A 68 15.934 9.860 0.243 1.00 0.00 N ATOM 1001 CA VAL A 68 15.889 9.715 -1.195 1.00 0.00 C ATOM 1002 C VAL A 68 14.507 10.131 -1.694 1.00 0.00 C ATOM 1003 O VAL A 68 13.692 10.624 -0.915 1.00 0.00 O ATOM 1004 CB VAL A 68 16.154 8.241 -1.603 1.00 0.00 C ATOM 1005 CG1 VAL A 68 16.878 8.141 -2.947 1.00 0.00 C ATOM 1006 CG2 VAL A 68 16.929 7.514 -0.524 1.00 0.00 C ATOM 0 H VAL A 68 15.258 9.282 0.742 1.00 0.00 H new ATOM 0 HA VAL A 68 16.659 10.347 -1.638 1.00 0.00 H new ATOM 0 HB VAL A 68 15.183 7.759 -1.718 1.00 0.00 H new ATOM 0 HG11 VAL A 68 17.043 7.092 -3.194 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.270 8.605 -3.723 1.00 0.00 H new ATOM 0 HG13 VAL A 68 17.837 8.654 -2.882 1.00 0.00 H new ATOM 0 HG21 VAL A 68 17.103 6.483 -0.833 1.00 0.00 H new ATOM 0 HG22 VAL A 68 17.886 8.011 -0.365 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.357 7.524 0.404 1.00 0.00 H new ATOM 1016 N HIS A 69 14.258 9.970 -2.971 1.00 0.00 N ATOM 1017 CA HIS A 69 12.908 10.142 -3.505 1.00 0.00 C ATOM 1018 C HIS A 69 12.311 8.775 -3.817 1.00 0.00 C ATOM 1019 O HIS A 69 13.016 7.892 -4.313 1.00 0.00 O ATOM 1020 CB HIS A 69 12.918 11.037 -4.734 1.00 0.00 C ATOM 1021 CG HIS A 69 13.084 12.491 -4.409 1.00 0.00 C ATOM 1022 ND1 HIS A 69 12.508 13.241 -3.435 1.00 0.00 N flip ATOM 1023 CD2 HIS A 69 13.892 13.350 -5.124 1.00 0.00 C flip ATOM 1024 CE1 HIS A 69 12.977 14.531 -3.576 1.00 0.00 C flip ATOM 1025 NE2 HIS A 69 13.821 14.561 -4.616 1.00 0.00 N flip ATOM 0 H HIS A 69 14.962 9.721 -3.666 1.00 0.00 H new ATOM 0 HA HIS A 69 12.286 10.634 -2.757 1.00 0.00 H new ATOM 0 HB2 HIS A 69 13.727 10.725 -5.395 1.00 0.00 H new ATOM 0 HB3 HIS A 69 11.986 10.899 -5.283 1.00 0.00 H new ATOM 0 HD2 HIS A 69 14.494 13.070 -5.976 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.709 15.373 -2.954 1.00 0.00 H new ATOM 0 HE2 HIS A 69 14.322 15.382 -4.955 1.00 0.00 H new ATOM 1034 N TRP A 70 11.034 8.611 -3.513 1.00 0.00 N ATOM 1035 CA TRP A 70 10.331 7.332 -3.682 1.00 0.00 C ATOM 1036 C TRP A 70 10.572 6.665 -5.040 1.00 0.00 C ATOM 1037 O TRP A 70 10.743 5.463 -5.110 1.00 0.00 O ATOM 1038 CB TRP A 70 8.823 7.505 -3.483 1.00 0.00 C ATOM 1039 CG TRP A 70 8.418 7.901 -2.107 1.00 0.00 C ATOM 1040 CD1 TRP A 70 8.346 9.150 -1.572 1.00 0.00 C ATOM 1041 CD2 TRP A 70 7.984 7.015 -1.057 1.00 0.00 C ATOM 1042 NE1 TRP A 70 7.919 9.119 -0.290 1.00 0.00 N ATOM 1043 CE2 TRP A 70 7.683 7.815 0.063 1.00 0.00 C ATOM 1044 CE3 TRP A 70 7.823 5.643 -0.968 1.00 0.00 C ATOM 1045 CZ2 TRP A 70 7.236 7.273 1.253 1.00 0.00 C ATOM 1046 CZ3 TRP A 70 7.366 5.091 0.226 1.00 0.00 C ATOM 1047 CH2 TRP A 70 7.083 5.912 1.326 1.00 0.00 C ATOM 0 H TRP A 70 10.447 9.357 -3.141 1.00 0.00 H new ATOM 0 HA TRP A 70 10.748 6.678 -2.916 1.00 0.00 H new ATOM 0 HB2 TRP A 70 8.462 8.258 -4.184 1.00 0.00 H new ATOM 0 HB3 TRP A 70 8.327 6.568 -3.738 1.00 0.00 H new ATOM 0 HD1 TRP A 70 8.599 10.054 -2.106 1.00 0.00 H new ATOM 0 HE1 TRP A 70 7.793 9.931 0.315 1.00 0.00 H new ATOM 0 HE3 TRP A 70 8.049 5.009 -1.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 7.013 7.903 2.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 7.229 4.023 0.305 1.00 0.00 H new ATOM 0 HH2 TRP A 70 6.739 5.465 2.247 1.00 0.00 H new ATOM 1058 N HIS A 71 10.613 7.451 -6.104 1.00 0.00 N ATOM 1059 CA HIS A 71 10.713 6.876 -7.449 1.00 0.00 C ATOM 1060 C HIS A 71 12.113 6.366 -7.754 1.00 0.00 C ATOM 1061 O HIS A 71 12.374 5.871 -8.844 1.00 0.00 O ATOM 1062 CB HIS A 71 10.234 7.865 -8.533 1.00 0.00 C ATOM 1063 CG HIS A 71 11.117 9.073 -8.757 1.00 0.00 C ATOM 1064 ND1 HIS A 71 10.728 10.355 -8.426 1.00 0.00 N ATOM 1065 CD2 HIS A 71 12.336 9.193 -9.328 1.00 0.00 C ATOM 1066 CE1 HIS A 71 11.669 11.195 -8.783 1.00 0.00 C ATOM 1067 NE2 HIS A 71 12.656 10.520 -9.337 1.00 0.00 N ATOM 0 H HIS A 71 10.580 8.470 -6.072 1.00 0.00 H new ATOM 0 HA HIS A 71 10.044 6.015 -7.467 1.00 0.00 H new ATOM 0 HB2 HIS A 71 10.142 7.325 -9.476 1.00 0.00 H new ATOM 0 HB3 HIS A 71 9.236 8.212 -8.266 1.00 0.00 H new ATOM 0 HD2 HIS A 71 12.946 8.386 -9.708 1.00 0.00 H new ATOM 0 HE1 HIS A 71 11.640 12.266 -8.645 1.00 0.00 H new ATOM 0 HE2 HIS A 71 13.516 10.922 -9.710 1.00 0.00 H new ATOM 1076 N MET A 72 13.027 6.501 -6.794 1.00 0.00 N ATOM 1077 CA MET A 72 14.371 5.947 -6.916 1.00 0.00 C ATOM 1078 C MET A 72 14.397 4.473 -6.509 1.00 0.00 C ATOM 1079 O MET A 72 15.219 3.692 -6.991 1.00 0.00 O ATOM 1080 CB MET A 72 15.348 6.712 -6.024 1.00 0.00 C ATOM 1081 CG MET A 72 15.954 7.957 -6.654 1.00 0.00 C ATOM 1082 SD MET A 72 14.748 9.225 -7.042 1.00 0.00 S ATOM 1083 CE MET A 72 15.836 10.496 -7.675 1.00 0.00 C ATOM 0 H MET A 72 12.857 6.994 -5.917 1.00 0.00 H new ATOM 0 HA MET A 72 14.668 6.040 -7.961 1.00 0.00 H new ATOM 0 HB2 MET A 72 14.831 7.001 -5.109 1.00 0.00 H new ATOM 0 HB3 MET A 72 16.156 6.039 -5.735 1.00 0.00 H new ATOM 0 HG2 MET A 72 16.699 8.372 -5.975 1.00 0.00 H new ATOM 0 HG3 MET A 72 16.478 7.674 -7.567 1.00 0.00 H new ATOM 0 HE1 MET A 72 15.248 11.366 -7.967 1.00 0.00 H new ATOM 0 HE2 MET A 72 16.549 10.783 -6.902 1.00 0.00 H new ATOM 0 HE3 MET A 72 16.375 10.115 -8.542 1.00 0.00 H new ATOM 1093 N LEU A 73 13.495 4.089 -5.611 1.00 0.00 N ATOM 1094 CA LEU A 73 13.561 2.767 -5.024 1.00 0.00 C ATOM 1095 C LEU A 73 12.487 1.832 -5.589 1.00 0.00 C ATOM 1096 O LEU A 73 11.393 2.264 -5.955 1.00 0.00 O ATOM 1097 CB LEU A 73 13.468 2.848 -3.487 1.00 0.00 C ATOM 1098 CG LEU A 73 12.300 3.674 -2.921 1.00 0.00 C ATOM 1099 CD1 LEU A 73 11.004 2.860 -2.891 1.00 0.00 C ATOM 1100 CD2 LEU A 73 12.642 4.176 -1.525 1.00 0.00 C ATOM 0 H LEU A 73 12.723 4.669 -5.282 1.00 0.00 H new ATOM 0 HA LEU A 73 14.528 2.341 -5.291 1.00 0.00 H new ATOM 0 HB2 LEU A 73 13.393 1.834 -3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 73 14.400 3.268 -3.109 1.00 0.00 H new ATOM 0 HG LEU A 73 12.141 4.529 -3.579 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.199 3.473 -2.486 1.00 0.00 H new ATOM 0 HD12 LEU A 73 10.748 2.547 -3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 73 11.142 1.980 -2.263 1.00 0.00 H new ATOM 0 HD21 LEU A 73 11.809 4.759 -1.134 1.00 0.00 H new ATOM 0 HD22 LEU A 73 12.830 3.326 -0.869 1.00 0.00 H new ATOM 0 HD23 LEU A 73 13.533 4.802 -1.572 1.00 0.00 H new ATOM 1112 N GLU A 74 12.866 0.562 -5.670 1.00 0.00 N ATOM 1113 CA GLU A 74 11.954 -0.495 -6.078 1.00 0.00 C ATOM 1114 C GLU A 74 11.545 -1.290 -4.848 1.00 0.00 C ATOM 1115 O GLU A 74 12.351 -1.528 -3.943 1.00 0.00 O ATOM 1116 CB GLU A 74 12.632 -1.395 -7.122 1.00 0.00 C ATOM 1117 CG GLU A 74 11.780 -2.560 -7.592 1.00 0.00 C ATOM 1118 CD GLU A 74 12.438 -3.348 -8.693 1.00 0.00 C ATOM 1119 OE1 GLU A 74 13.458 -4.031 -8.428 1.00 0.00 O ATOM 1120 OE2 GLU A 74 11.953 -3.280 -9.840 1.00 0.00 O ATOM 0 H GLU A 74 13.809 0.239 -5.456 1.00 0.00 H new ATOM 0 HA GLU A 74 11.061 -0.068 -6.536 1.00 0.00 H new ATOM 0 HB2 GLU A 74 12.904 -0.788 -7.985 1.00 0.00 H new ATOM 0 HB3 GLU A 74 13.559 -1.785 -6.701 1.00 0.00 H new ATOM 0 HG2 GLU A 74 11.576 -3.220 -6.749 1.00 0.00 H new ATOM 0 HG3 GLU A 74 10.819 -2.185 -7.943 1.00 0.00 H new ATOM 1127 N ILE A 75 10.297 -1.719 -4.811 1.00 0.00 N ATOM 1128 CA ILE A 75 9.785 -2.413 -3.651 1.00 0.00 C ATOM 1129 C ILE A 75 9.966 -3.932 -3.783 1.00 0.00 C ATOM 1130 O ILE A 75 9.317 -4.580 -4.602 1.00 0.00 O ATOM 1131 CB ILE A 75 8.302 -2.068 -3.392 1.00 0.00 C ATOM 1132 CG1 ILE A 75 7.736 -2.990 -2.303 1.00 0.00 C ATOM 1133 CG2 ILE A 75 7.475 -2.167 -4.668 1.00 0.00 C ATOM 1134 CD1 ILE A 75 6.310 -2.681 -1.927 1.00 0.00 C ATOM 0 H ILE A 75 9.624 -1.598 -5.568 1.00 0.00 H new ATOM 0 HA ILE A 75 10.366 -2.073 -2.794 1.00 0.00 H new ATOM 0 HB ILE A 75 8.245 -1.035 -3.048 1.00 0.00 H new ATOM 0 HG12 ILE A 75 7.796 -4.023 -2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 75 8.361 -2.913 -1.414 1.00 0.00 H new ATOM 0 HG21 ILE A 75 6.437 -1.918 -4.449 1.00 0.00 H new ATOM 0 HG22 ILE A 75 7.866 -1.471 -5.410 1.00 0.00 H new ATOM 0 HG23 ILE A 75 7.529 -3.183 -5.059 1.00 0.00 H new ATOM 0 HD11 ILE A 75 5.980 -3.373 -1.153 1.00 0.00 H new ATOM 0 HD12 ILE A 75 6.246 -1.660 -1.552 1.00 0.00 H new ATOM 0 HD13 ILE A 75 5.671 -2.786 -2.804 1.00 0.00 H new ATOM 1146 N LEU A 76 10.883 -4.463 -2.981 1.00 0.00 N ATOM 1147 CA LEU A 76 11.048 -5.895 -2.879 1.00 0.00 C ATOM 1148 C LEU A 76 10.227 -6.383 -1.690 1.00 0.00 C ATOM 1149 O LEU A 76 9.653 -7.474 -1.713 1.00 0.00 O ATOM 1150 CB LEU A 76 12.533 -6.261 -2.708 1.00 0.00 C ATOM 1151 CG LEU A 76 13.382 -6.286 -4.004 1.00 0.00 C ATOM 1152 CD1 LEU A 76 12.770 -7.240 -5.015 1.00 0.00 C ATOM 1153 CD2 LEU A 76 13.497 -4.882 -4.590 1.00 0.00 C ATOM 0 H LEU A 76 11.518 -3.919 -2.397 1.00 0.00 H new ATOM 0 HA LEU A 76 10.700 -6.377 -3.792 1.00 0.00 H new ATOM 0 HB2 LEU A 76 12.984 -5.550 -2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.593 -7.243 -2.240 1.00 0.00 H new ATOM 0 HG LEU A 76 14.384 -6.639 -3.760 1.00 0.00 H new ATOM 0 HD11 LEU A 76 13.376 -7.248 -5.921 1.00 0.00 H new ATOM 0 HD12 LEU A 76 12.735 -8.244 -4.593 1.00 0.00 H new ATOM 0 HD13 LEU A 76 11.759 -6.913 -5.258 1.00 0.00 H new ATOM 0 HD21 LEU A 76 14.096 -4.915 -5.500 1.00 0.00 H new ATOM 0 HD22 LEU A 76 12.502 -4.503 -4.824 1.00 0.00 H new ATOM 0 HD23 LEU A 76 13.975 -4.223 -3.865 1.00 0.00 H new