USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=13 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 30 MET CE :methyl -170:sc= -0.452 (180deg=-0.844) USER MOD Set 1.2: A 72 MET CE :methyl 138:sc= -0.112 (180deg=-1.28) USER MOD Set 2.1: A 34 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 69 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 70:sc= -0.748 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 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 MET CE :methyl 163:sc= -0.323 (180deg=-0.973) USER MOD Single : A 38 SER OG : rot -72:sc= 1.29 USER MOD Single : A 47 GLN : amide:sc= -1 K(o=-1,f=-0.0016) USER MOD Single : A 48 SER OG : rot 120:sc= -0.366 USER MOD Single : A 56 GLN : amide:sc= -2.51 K(o=-2.5,f=-7.4!) USER MOD Single : A 61 SER OG : rot 91:sc= 1.28 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.031 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.039 USER MOD Single : A 66 TYR OH : rot -142:sc= -1.21 USER MOD Single : A 71 HIS : no HD1:sc= -0.327 X(o=-0.33,f=-0.049) USER MOD ----------------------------------------------------------------- ATOM 144 N TYR A 14 3.998 6.346 -9.986 1.00 0.00 N ATOM 145 CA TYR A 14 4.976 5.412 -9.457 1.00 0.00 C ATOM 146 C TYR A 14 5.242 5.699 -7.978 1.00 0.00 C ATOM 147 O TYR A 14 5.160 4.802 -7.144 1.00 0.00 O ATOM 148 CB TYR A 14 6.280 5.473 -10.245 1.00 0.00 C ATOM 149 CG TYR A 14 7.263 4.381 -9.863 1.00 0.00 C ATOM 150 CD1 TYR A 14 6.931 3.038 -9.967 1.00 0.00 C ATOM 151 CD2 TYR A 14 8.529 4.703 -9.392 1.00 0.00 C ATOM 152 CE1 TYR A 14 7.809 2.048 -9.616 1.00 0.00 C ATOM 153 CE2 TYR A 14 9.424 3.718 -9.032 1.00 0.00 C ATOM 154 CZ TYR A 14 9.057 2.387 -9.138 1.00 0.00 C ATOM 155 OH TYR A 14 9.931 1.395 -8.790 1.00 0.00 O ATOM 0 HA TYR A 14 4.566 4.407 -9.556 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.057 5.396 -11.309 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.747 6.445 -10.086 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.953 2.766 -10.335 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.817 5.740 -9.306 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.526 1.010 -9.713 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.406 3.983 -8.669 1.00 0.00 H new ATOM 0 HH TYR A 14 10.237 0.931 -9.597 1.00 0.00 H new ATOM 165 N ALA A 15 5.563 6.939 -7.675 1.00 0.00 N ATOM 166 CA ALA A 15 5.782 7.363 -6.304 1.00 0.00 C ATOM 167 C ALA A 15 4.541 7.140 -5.441 1.00 0.00 C ATOM 168 O ALA A 15 4.634 6.929 -4.237 1.00 0.00 O ATOM 169 CB ALA A 15 6.195 8.826 -6.253 1.00 0.00 C ATOM 0 H ALA A 15 5.680 7.680 -8.366 1.00 0.00 H new ATOM 0 HA ALA A 15 6.589 6.752 -5.900 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.354 9.123 -5.216 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.118 8.963 -6.816 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.409 9.441 -6.690 1.00 0.00 H new ATOM 175 N LEU A 16 3.376 7.196 -6.067 1.00 0.00 N ATOM 176 CA LEU A 16 2.143 6.899 -5.359 1.00 0.00 C ATOM 177 C LEU A 16 2.047 5.408 -5.108 1.00 0.00 C ATOM 178 O LEU A 16 1.688 4.952 -4.022 1.00 0.00 O ATOM 179 CB LEU A 16 0.935 7.391 -6.172 1.00 0.00 C ATOM 180 CG LEU A 16 -0.423 7.170 -5.505 1.00 0.00 C ATOM 181 CD1 LEU A 16 -0.527 7.960 -4.209 1.00 0.00 C ATOM 182 CD2 LEU A 16 -1.537 7.570 -6.461 1.00 0.00 C ATOM 0 H LEU A 16 3.259 7.441 -7.050 1.00 0.00 H new ATOM 0 HA LEU A 16 2.144 7.417 -4.400 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.058 8.456 -6.369 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.936 6.886 -7.138 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.523 6.112 -5.262 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.502 7.786 -3.754 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.256 7.638 -3.523 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.410 9.023 -4.420 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.503 7.411 -5.981 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.431 8.623 -6.723 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.476 6.963 -7.365 1.00 0.00 H new ATOM 194 N TYR A 17 2.384 4.632 -6.140 1.00 0.00 N ATOM 195 CA TYR A 17 2.363 3.179 -6.064 1.00 0.00 C ATOM 196 C TYR A 17 3.302 2.667 -4.984 1.00 0.00 C ATOM 197 O TYR A 17 2.946 1.771 -4.215 1.00 0.00 O ATOM 198 CB TYR A 17 2.732 2.602 -7.438 1.00 0.00 C ATOM 199 CG TYR A 17 2.662 1.090 -7.516 1.00 0.00 C ATOM 200 CD1 TYR A 17 1.467 0.444 -7.791 1.00 0.00 C ATOM 201 CD2 TYR A 17 3.808 0.308 -7.341 1.00 0.00 C ATOM 202 CE1 TYR A 17 1.408 -0.930 -7.890 1.00 0.00 C ATOM 203 CE2 TYR A 17 3.749 -1.064 -7.431 1.00 0.00 C ATOM 204 CZ TYR A 17 2.548 -1.677 -7.710 1.00 0.00 C ATOM 205 OH TYR A 17 2.490 -3.052 -7.816 1.00 0.00 O ATOM 0 H TYR A 17 2.677 4.996 -7.046 1.00 0.00 H new ATOM 0 HA TYR A 17 1.360 2.850 -5.792 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.064 3.025 -8.188 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.742 2.921 -7.694 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.568 1.026 -7.930 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.753 0.788 -7.132 1.00 0.00 H new ATOM 0 HE1 TYR A 17 0.469 -1.418 -8.108 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.640 -1.657 -7.284 1.00 0.00 H new ATOM 0 HH TYR A 17 3.381 -3.430 -7.662 1.00 0.00 H new ATOM 215 N VAL A 18 4.505 3.225 -4.933 1.00 0.00 N ATOM 216 CA VAL A 18 5.485 2.799 -3.938 1.00 0.00 C ATOM 217 C VAL A 18 4.975 3.062 -2.522 1.00 0.00 C ATOM 218 O VAL A 18 5.064 2.210 -1.660 1.00 0.00 O ATOM 219 CB VAL A 18 6.884 3.411 -4.147 1.00 0.00 C ATOM 220 CG1 VAL A 18 7.438 3.020 -5.513 1.00 0.00 C ATOM 221 CG2 VAL A 18 6.890 4.921 -3.982 1.00 0.00 C ATOM 0 H VAL A 18 4.824 3.964 -5.559 1.00 0.00 H new ATOM 0 HA VAL A 18 5.606 1.724 -4.075 1.00 0.00 H new ATOM 0 HB VAL A 18 7.530 3.004 -3.369 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.426 3.460 -5.644 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.513 1.935 -5.578 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.771 3.385 -6.294 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.900 5.300 -4.140 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.216 5.369 -4.712 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.559 5.178 -2.976 1.00 0.00 H new ATOM 231 N ARG A 19 4.395 4.246 -2.313 1.00 0.00 N ATOM 232 CA ARG A 19 3.876 4.603 -0.996 1.00 0.00 C ATOM 233 C ARG A 19 2.762 3.657 -0.573 1.00 0.00 C ATOM 234 O ARG A 19 2.586 3.388 0.612 1.00 0.00 O ATOM 235 CB ARG A 19 3.360 6.050 -0.996 1.00 0.00 C ATOM 236 CG ARG A 19 4.447 7.081 -1.273 1.00 0.00 C ATOM 237 CD ARG A 19 3.911 8.502 -1.172 1.00 0.00 C ATOM 238 NE ARG A 19 3.530 8.862 0.178 1.00 0.00 N ATOM 239 CZ ARG A 19 3.193 10.097 0.568 1.00 0.00 C ATOM 240 NH1 ARG A 19 3.190 11.080 -0.330 1.00 0.00 N ATOM 241 NH2 ARG A 19 2.854 10.332 1.820 1.00 0.00 N ATOM 0 H ARG A 19 4.275 4.963 -3.029 1.00 0.00 H new ATOM 0 HA ARG A 19 4.693 4.516 -0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.577 6.148 -1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.904 6.265 -0.030 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.264 6.949 -0.564 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.859 6.917 -2.269 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.670 9.198 -1.529 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.048 8.608 -1.829 1.00 0.00 H new ATOM 0 HE ARG A 19 3.518 8.123 0.881 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.442 10.886 -1.299 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.936 12.027 -0.049 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.847 9.570 2.498 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.598 11.276 2.111 1.00 0.00 H new ATOM 255 N ASP A 20 2.045 3.151 -1.553 1.00 0.00 N ATOM 256 CA ASP A 20 0.911 2.274 -1.312 1.00 0.00 C ATOM 257 C ASP A 20 1.355 0.977 -0.633 1.00 0.00 C ATOM 258 O ASP A 20 0.823 0.586 0.407 1.00 0.00 O ATOM 259 CB ASP A 20 0.198 1.971 -2.631 1.00 0.00 C ATOM 260 CG ASP A 20 -1.041 1.101 -2.468 1.00 0.00 C ATOM 261 OD1 ASP A 20 -0.916 -0.136 -2.520 1.00 0.00 O ATOM 262 OD2 ASP A 20 -2.141 1.658 -2.304 1.00 0.00 O ATOM 0 H ASP A 20 2.228 3.333 -2.540 1.00 0.00 H new ATOM 0 HA ASP A 20 0.218 2.782 -0.642 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.088 2.910 -3.104 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.895 1.473 -3.305 1.00 0.00 H new ATOM 267 N THR A 21 2.342 0.317 -1.236 1.00 0.00 N ATOM 268 CA THR A 21 2.771 -0.988 -0.767 1.00 0.00 C ATOM 269 C THR A 21 3.924 -0.884 0.233 1.00 0.00 C ATOM 270 O THR A 21 4.021 -1.697 1.158 1.00 0.00 O ATOM 271 CB THR A 21 3.226 -1.865 -1.964 1.00 0.00 C ATOM 272 OG1 THR A 21 2.267 -1.777 -3.022 1.00 0.00 O ATOM 273 CG2 THR A 21 3.365 -3.324 -1.534 1.00 0.00 C ATOM 0 H THR A 21 2.854 0.667 -2.046 1.00 0.00 H new ATOM 0 HA THR A 21 1.917 -1.445 -0.266 1.00 0.00 H new ATOM 0 HB THR A 21 4.193 -1.501 -2.311 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.560 -2.331 -3.776 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.685 -3.925 -2.385 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.105 -3.400 -0.738 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.404 -3.690 -1.172 1.00 0.00 H new ATOM 281 N LEU A 22 4.770 0.105 0.047 1.00 0.00 N ATOM 282 CA LEU A 22 5.958 0.246 0.867 1.00 0.00 C ATOM 283 C LEU A 22 5.606 0.856 2.223 1.00 0.00 C ATOM 284 O LEU A 22 5.394 2.065 2.346 1.00 0.00 O ATOM 285 CB LEU A 22 7.006 1.097 0.139 1.00 0.00 C ATOM 286 CG LEU A 22 8.471 0.734 0.396 1.00 0.00 C ATOM 287 CD1 LEU A 22 8.835 0.957 1.842 1.00 0.00 C ATOM 288 CD2 LEU A 22 8.750 -0.713 -0.012 1.00 0.00 C ATOM 0 H LEU A 22 4.659 0.826 -0.666 1.00 0.00 H new ATOM 0 HA LEU A 22 6.381 -0.743 1.043 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.819 1.027 -0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.857 2.139 0.422 1.00 0.00 H new ATOM 0 HG LEU A 22 9.092 1.388 -0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.881 0.692 1.999 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.684 2.006 2.098 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.204 0.335 2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.797 -0.950 0.179 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.115 -1.383 0.567 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.538 -0.839 -1.074 1.00 0.00 H new ATOM 300 N GLN A 23 5.509 0.007 3.220 1.00 0.00 N ATOM 301 CA GLN A 23 5.217 0.424 4.572 1.00 0.00 C ATOM 302 C GLN A 23 6.474 0.383 5.434 1.00 0.00 C ATOM 303 O GLN A 23 7.500 -0.142 5.009 1.00 0.00 O ATOM 304 CB GLN A 23 4.156 -0.496 5.155 1.00 0.00 C ATOM 305 CG GLN A 23 4.599 -1.945 5.241 1.00 0.00 C ATOM 306 CD GLN A 23 3.676 -2.766 6.113 1.00 0.00 C ATOM 307 OE1 GLN A 23 2.703 -3.350 5.633 1.00 0.00 O ATOM 308 NE2 GLN A 23 3.977 -2.822 7.394 1.00 0.00 N ATOM 0 H GLN A 23 5.631 -1.000 3.115 1.00 0.00 H new ATOM 0 HA GLN A 23 4.850 1.450 4.558 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.889 -0.145 6.152 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.256 -0.434 4.544 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.630 -2.375 4.240 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.612 -1.992 5.640 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.793 -2.323 7.749 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.395 -3.365 8.031 1.00 0.00 H new ATOM 317 N PRO A 24 6.433 0.944 6.659 1.00 0.00 N ATOM 318 CA PRO A 24 7.545 0.844 7.601 1.00 0.00 C ATOM 319 C PRO A 24 7.951 -0.610 7.843 1.00 0.00 C ATOM 320 O PRO A 24 7.112 -1.463 8.140 1.00 0.00 O ATOM 321 CB PRO A 24 6.977 1.471 8.893 1.00 0.00 C ATOM 322 CG PRO A 24 5.903 2.370 8.427 1.00 0.00 C ATOM 323 CD PRO A 24 5.323 1.753 7.182 1.00 0.00 C ATOM 0 HA PRO A 24 8.444 1.340 7.236 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.590 0.707 9.568 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.745 2.020 9.439 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.137 2.485 9.193 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.296 3.365 8.217 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.449 1.141 7.406 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.006 2.512 6.467 1.00 0.00 H new ATOM 331 N GLY A 25 9.236 -0.890 7.697 1.00 0.00 N ATOM 332 CA GLY A 25 9.743 -2.249 7.861 1.00 0.00 C ATOM 333 C GLY A 25 9.848 -2.984 6.548 1.00 0.00 C ATOM 334 O GLY A 25 10.430 -4.065 6.475 1.00 0.00 O ATOM 0 H GLY A 25 9.949 -0.198 7.466 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.724 -2.214 8.334 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.085 -2.801 8.532 1.00 0.00 H new ATOM 338 N MET A 26 9.274 -2.392 5.509 1.00 0.00 N ATOM 339 CA MET A 26 9.297 -2.990 4.179 1.00 0.00 C ATOM 340 C MET A 26 10.647 -2.709 3.492 1.00 0.00 C ATOM 341 O MET A 26 11.199 -1.613 3.586 1.00 0.00 O ATOM 342 CB MET A 26 8.140 -2.433 3.360 1.00 0.00 C ATOM 343 CG MET A 26 7.874 -3.175 2.053 1.00 0.00 C ATOM 344 SD MET A 26 7.357 -4.884 2.328 1.00 0.00 S ATOM 345 CE MET A 26 5.798 -4.640 3.183 1.00 0.00 C ATOM 0 H MET A 26 8.786 -1.498 5.561 1.00 0.00 H new ATOM 0 HA MET A 26 9.183 -4.071 4.260 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.236 -2.459 3.968 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.342 -1.386 3.134 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.102 -2.650 1.490 1.00 0.00 H new ATOM 0 HG3 MET A 26 8.776 -3.165 1.442 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.219 -5.563 3.153 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.991 -4.366 4.220 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.236 -3.843 2.695 1.00 0.00 H new ATOM 355 N ARG A 27 11.172 -3.720 2.820 1.00 0.00 N ATOM 356 CA ARG A 27 12.468 -3.612 2.160 1.00 0.00 C ATOM 357 C ARG A 27 12.363 -2.926 0.798 1.00 0.00 C ATOM 358 O ARG A 27 11.408 -3.162 0.039 1.00 0.00 O ATOM 359 CB ARG A 27 13.066 -5.008 2.019 1.00 0.00 C ATOM 360 CG ARG A 27 14.339 -5.053 1.197 1.00 0.00 C ATOM 361 CD ARG A 27 14.959 -6.445 1.210 1.00 0.00 C ATOM 362 NE ARG A 27 13.974 -7.497 0.974 1.00 0.00 N ATOM 363 CZ ARG A 27 13.839 -8.188 -0.166 1.00 0.00 C ATOM 364 NH1 ARG A 27 14.613 -7.914 -1.212 1.00 0.00 N ATOM 365 NH2 ARG A 27 12.930 -9.147 -0.238 1.00 0.00 N ATOM 0 H ARG A 27 10.721 -4.629 2.715 1.00 0.00 H new ATOM 0 HA ARG A 27 13.120 -2.989 2.772 1.00 0.00 H new ATOM 0 HB2 ARG A 27 13.273 -5.406 3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.326 -5.664 1.561 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.122 -4.759 0.170 1.00 0.00 H new ATOM 0 HG3 ARG A 27 15.054 -4.331 1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 27 15.735 -6.501 0.447 1.00 0.00 H new ATOM 0 HD3 ARG A 27 15.444 -6.615 2.171 1.00 0.00 H new ATOM 0 HE ARG A 27 13.338 -7.724 1.738 1.00 0.00 H new ATOM 0 HH11 ARG A 27 15.313 -7.175 -1.149 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.506 -8.443 -2.078 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.341 -9.353 0.569 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.818 -9.680 -1.101 1.00 0.00 H new ATOM 379 N VAL A 28 13.364 -2.102 0.464 1.00 0.00 N ATOM 380 CA VAL A 28 13.354 -1.308 -0.769 1.00 0.00 C ATOM 381 C VAL A 28 14.604 -1.579 -1.594 1.00 0.00 C ATOM 382 O VAL A 28 15.604 -2.087 -1.099 1.00 0.00 O ATOM 383 CB VAL A 28 13.301 0.195 -0.486 1.00 0.00 C ATOM 384 CG1 VAL A 28 12.056 0.567 0.334 1.00 0.00 C ATOM 385 CG2 VAL A 28 14.555 0.674 0.247 1.00 0.00 C ATOM 0 H VAL A 28 14.197 -1.968 1.037 1.00 0.00 H new ATOM 0 HA VAL A 28 12.458 -1.605 -1.315 1.00 0.00 H new ATOM 0 HB VAL A 28 13.249 0.694 -1.454 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.049 1.641 0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.159 0.287 -0.219 1.00 0.00 H new ATOM 0 HG13 VAL A 28 12.075 0.036 1.286 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.482 1.746 0.431 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.644 0.148 1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.434 0.470 -0.364 1.00 0.00 H new ATOM 395 N ARG A 29 14.535 -1.245 -2.882 1.00 0.00 N ATOM 396 CA ARG A 29 15.706 -1.336 -3.758 1.00 0.00 C ATOM 397 C ARG A 29 15.958 0.009 -4.458 1.00 0.00 C ATOM 398 O ARG A 29 15.020 0.643 -4.942 1.00 0.00 O ATOM 399 CB ARG A 29 15.487 -2.434 -4.791 1.00 0.00 C ATOM 400 CG ARG A 29 16.747 -2.921 -5.478 1.00 0.00 C ATOM 401 CD ARG A 29 16.471 -4.201 -6.247 1.00 0.00 C ATOM 402 NE ARG A 29 17.685 -4.815 -6.775 1.00 0.00 N ATOM 403 CZ ARG A 29 18.034 -6.077 -6.572 1.00 0.00 C ATOM 404 NH1 ARG A 29 17.287 -6.852 -5.791 1.00 0.00 N ATOM 405 NH2 ARG A 29 19.135 -6.568 -7.118 1.00 0.00 N ATOM 0 H ARG A 29 13.688 -0.911 -3.341 1.00 0.00 H new ATOM 0 HA ARG A 29 16.582 -1.579 -3.156 1.00 0.00 H new ATOM 0 HB2 ARG A 29 15.005 -3.281 -4.303 1.00 0.00 H new ATOM 0 HB3 ARG A 29 14.795 -2.067 -5.549 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.118 -2.154 -6.158 1.00 0.00 H new ATOM 0 HG3 ARG A 29 17.528 -3.095 -4.738 1.00 0.00 H new ATOM 0 HD2 ARG A 29 15.965 -4.911 -5.593 1.00 0.00 H new ATOM 0 HD3 ARG A 29 15.790 -3.985 -7.071 1.00 0.00 H new ATOM 0 HE ARG A 29 18.306 -4.234 -7.338 1.00 0.00 H new ATOM 0 HH11 ARG A 29 16.448 -6.474 -5.350 1.00 0.00 H new ATOM 0 HH12 ARG A 29 17.553 -7.824 -5.633 1.00 0.00 H new ATOM 0 HH21 ARG A 29 19.724 -5.974 -7.701 1.00 0.00 H new ATOM 0 HH22 ARG A 29 19.395 -7.541 -6.955 1.00 0.00 H new ATOM 419 N MET A 30 17.201 0.438 -4.490 1.00 0.00 N ATOM 420 CA MET A 30 17.566 1.714 -5.099 1.00 0.00 C ATOM 421 C MET A 30 17.647 1.582 -6.626 1.00 0.00 C ATOM 422 O MET A 30 18.414 0.758 -7.140 1.00 0.00 O ATOM 423 CB MET A 30 18.891 2.212 -4.548 1.00 0.00 C ATOM 424 CG MET A 30 19.236 3.623 -4.997 1.00 0.00 C ATOM 425 SD MET A 30 18.009 4.851 -4.503 1.00 0.00 S ATOM 426 CE MET A 30 18.819 6.356 -5.009 1.00 0.00 C ATOM 0 H MET A 30 17.989 -0.079 -4.099 1.00 0.00 H new ATOM 0 HA MET A 30 16.791 2.440 -4.852 1.00 0.00 H new ATOM 0 HB2 MET A 30 18.858 2.182 -3.459 1.00 0.00 H new ATOM 0 HB3 MET A 30 19.685 1.534 -4.861 1.00 0.00 H new ATOM 0 HG2 MET A 30 20.205 3.901 -4.583 1.00 0.00 H new ATOM 0 HG3 MET A 30 19.337 3.637 -6.082 1.00 0.00 H new ATOM 0 HE1 MET A 30 18.273 7.213 -4.615 1.00 0.00 H new ATOM 0 HE2 MET A 30 19.839 6.367 -4.625 1.00 0.00 H new ATOM 0 HE3 MET A 30 18.841 6.409 -6.097 1.00 0.00 H new ATOM 436 N LEU A 31 16.857 2.369 -7.338 1.00 0.00 N ATOM 437 CA LEU A 31 16.840 2.310 -8.801 1.00 0.00 C ATOM 438 C LEU A 31 17.936 3.153 -9.427 1.00 0.00 C ATOM 439 O LEU A 31 18.303 2.912 -10.586 1.00 0.00 O ATOM 440 CB LEU A 31 15.479 2.774 -9.322 1.00 0.00 C ATOM 441 CG LEU A 31 14.312 1.861 -9.067 1.00 0.00 C ATOM 442 CD1 LEU A 31 13.004 2.524 -9.491 1.00 0.00 C ATOM 443 CD2 LEU A 31 14.501 0.554 -9.819 1.00 0.00 C ATOM 0 H LEU A 31 16.220 3.055 -6.934 1.00 0.00 H new ATOM 0 HA LEU A 31 17.020 1.273 -9.085 1.00 0.00 H new ATOM 0 HB2 LEU A 31 15.256 3.743 -8.876 1.00 0.00 H new ATOM 0 HB3 LEU A 31 15.561 2.929 -10.398 1.00 0.00 H new ATOM 0 HG LEU A 31 14.262 1.655 -7.998 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.173 1.846 -9.298 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.862 3.444 -8.923 1.00 0.00 H new ATOM 0 HD13 LEU A 31 13.042 2.757 -10.555 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.651 -0.101 -9.629 1.00 0.00 H new ATOM 0 HD22 LEU A 31 14.571 0.756 -10.888 1.00 0.00 H new ATOM 0 HD23 LEU A 31 15.416 0.069 -9.481 1.00 0.00 H new ATOM 455 N ASP A 32 18.448 4.141 -8.699 1.00 0.00 N ATOM 456 CA ASP A 32 19.352 5.115 -9.315 1.00 0.00 C ATOM 457 C ASP A 32 20.551 5.388 -8.407 1.00 0.00 C ATOM 458 O ASP A 32 20.519 5.084 -7.231 1.00 0.00 O ATOM 459 CB ASP A 32 18.586 6.415 -9.592 1.00 0.00 C ATOM 460 CG ASP A 32 19.332 7.347 -10.518 1.00 0.00 C ATOM 461 OD1 ASP A 32 19.767 6.894 -11.597 1.00 0.00 O ATOM 462 OD2 ASP A 32 19.476 8.530 -10.173 1.00 0.00 O ATOM 0 H ASP A 32 18.261 4.290 -7.707 1.00 0.00 H new ATOM 0 HA ASP A 32 19.726 4.708 -10.255 1.00 0.00 H new ATOM 0 HB2 ASP A 32 17.617 6.174 -10.029 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.392 6.925 -8.649 1.00 0.00 H new ATOM 467 N ASP A 33 21.622 5.925 -8.988 1.00 0.00 N ATOM 468 CA ASP A 33 22.795 6.302 -8.216 1.00 0.00 C ATOM 469 C ASP A 33 22.672 7.755 -7.776 1.00 0.00 C ATOM 470 O ASP A 33 22.439 8.633 -8.603 1.00 0.00 O ATOM 471 CB ASP A 33 24.060 6.111 -9.035 1.00 0.00 C ATOM 472 CG ASP A 33 25.322 6.472 -8.257 1.00 0.00 C ATOM 473 OD1 ASP A 33 25.663 7.663 -8.173 1.00 0.00 O ATOM 474 OD2 ASP A 33 25.994 5.543 -7.742 1.00 0.00 O ATOM 0 H ASP A 33 21.698 6.107 -9.989 1.00 0.00 H new ATOM 0 HA ASP A 33 22.857 5.661 -7.336 1.00 0.00 H new ATOM 0 HB2 ASP A 33 24.124 5.073 -9.362 1.00 0.00 H new ATOM 0 HB3 ASP A 33 24.003 6.725 -9.933 1.00 0.00 H new ATOM 479 N TYR A 34 22.865 8.018 -6.487 1.00 0.00 N ATOM 480 CA TYR A 34 22.589 9.334 -5.942 1.00 0.00 C ATOM 481 C TYR A 34 23.423 9.648 -4.686 1.00 0.00 C ATOM 482 O TYR A 34 23.075 9.196 -3.595 1.00 0.00 O ATOM 483 CB TYR A 34 21.090 9.446 -5.612 1.00 0.00 C ATOM 484 CG TYR A 34 20.576 10.855 -5.498 1.00 0.00 C ATOM 485 CD1 TYR A 34 20.517 11.696 -6.586 1.00 0.00 C ATOM 486 CD2 TYR A 34 20.113 11.338 -4.272 1.00 0.00 C ATOM 487 CE1 TYR A 34 20.020 12.982 -6.481 1.00 0.00 C ATOM 488 CE2 TYR A 34 19.610 12.623 -4.158 1.00 0.00 C ATOM 489 CZ TYR A 34 19.564 13.446 -5.258 1.00 0.00 C ATOM 490 OH TYR A 34 19.055 14.718 -5.149 1.00 0.00 O ATOM 0 H TYR A 34 23.209 7.339 -5.808 1.00 0.00 H new ATOM 0 HA TYR A 34 22.870 10.065 -6.701 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.522 8.928 -6.385 1.00 0.00 H new ATOM 0 HB3 TYR A 34 20.899 8.927 -4.673 1.00 0.00 H new ATOM 0 HD1 TYR A 34 20.867 11.343 -7.545 1.00 0.00 H new ATOM 0 HD2 TYR A 34 20.148 10.700 -3.401 1.00 0.00 H new ATOM 0 HE1 TYR A 34 19.987 13.623 -7.350 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.253 12.979 -3.203 1.00 0.00 H new ATOM 0 HH TYR A 34 18.780 14.882 -4.223 1.00 0.00 H new ATOM 500 N GLU A 35 24.517 10.395 -4.863 1.00 0.00 N ATOM 501 CA GLU A 35 25.292 11.020 -3.771 1.00 0.00 C ATOM 502 C GLU A 35 25.954 10.036 -2.785 1.00 0.00 C ATOM 503 O GLU A 35 26.792 10.446 -1.965 1.00 0.00 O ATOM 504 CB GLU A 35 24.430 12.006 -3.002 1.00 0.00 C ATOM 505 CG GLU A 35 23.992 13.218 -3.811 1.00 0.00 C ATOM 506 CD GLU A 35 23.305 14.276 -2.961 1.00 0.00 C ATOM 507 OE1 GLU A 35 24.003 14.971 -2.196 1.00 0.00 O ATOM 508 OE2 GLU A 35 22.079 14.415 -3.056 1.00 0.00 O ATOM 0 H GLU A 35 24.902 10.590 -5.787 1.00 0.00 H new ATOM 0 HA GLU A 35 26.113 11.530 -4.275 1.00 0.00 H new ATOM 0 HB2 GLU A 35 23.543 11.488 -2.637 1.00 0.00 H new ATOM 0 HB3 GLU A 35 24.982 12.348 -2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 35 24.862 13.658 -4.298 1.00 0.00 H new ATOM 0 HG3 GLU A 35 23.314 12.896 -4.601 1.00 0.00 H new ATOM 515 N GLU A 36 25.589 8.758 -2.828 1.00 0.00 N ATOM 516 CA GLU A 36 26.081 7.805 -1.847 1.00 0.00 C ATOM 517 C GLU A 36 25.563 6.415 -2.174 1.00 0.00 C ATOM 518 O GLU A 36 26.290 5.422 -2.081 1.00 0.00 O ATOM 519 CB GLU A 36 25.616 8.212 -0.444 1.00 0.00 C ATOM 520 CG GLU A 36 26.194 7.343 0.670 1.00 0.00 C ATOM 521 CD GLU A 36 27.699 7.475 0.765 1.00 0.00 C ATOM 522 OE1 GLU A 36 28.405 6.846 -0.045 1.00 0.00 O ATOM 523 OE2 GLU A 36 28.186 8.205 1.651 1.00 0.00 O ATOM 0 H GLU A 36 24.959 8.364 -3.527 1.00 0.00 H new ATOM 0 HA GLU A 36 27.171 7.798 -1.875 1.00 0.00 H new ATOM 0 HB2 GLU A 36 25.896 9.250 -0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 36 24.528 8.163 -0.403 1.00 0.00 H new ATOM 0 HG2 GLU A 36 25.744 7.626 1.622 1.00 0.00 H new ATOM 0 HG3 GLU A 36 25.932 6.300 0.490 1.00 0.00 H new ATOM 530 N ILE A 37 24.313 6.351 -2.581 1.00 0.00 N ATOM 531 CA ILE A 37 23.678 5.072 -2.875 1.00 0.00 C ATOM 532 C ILE A 37 23.722 4.824 -4.371 1.00 0.00 C ATOM 533 O ILE A 37 23.725 5.780 -5.158 1.00 0.00 O ATOM 534 CB ILE A 37 22.221 5.044 -2.368 1.00 0.00 C ATOM 535 CG1 ILE A 37 22.154 5.530 -0.902 1.00 0.00 C ATOM 536 CG2 ILE A 37 21.636 3.643 -2.477 1.00 0.00 C ATOM 537 CD1 ILE A 37 23.011 4.715 0.036 1.00 0.00 C ATOM 0 H ILE A 37 23.713 7.164 -2.717 1.00 0.00 H new ATOM 0 HA ILE A 37 24.223 4.282 -2.357 1.00 0.00 H new ATOM 0 HB ILE A 37 21.632 5.715 -2.993 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.469 6.573 -0.857 1.00 0.00 H new ATOM 0 HG13 ILE A 37 21.119 5.494 -0.561 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.608 3.649 -2.114 1.00 0.00 H new ATOM 0 HG22 ILE A 37 21.651 3.323 -3.519 1.00 0.00 H new ATOM 0 HG23 ILE A 37 22.229 2.953 -1.877 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.918 5.109 1.048 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.682 3.676 0.019 1.00 0.00 H new ATOM 0 HD13 ILE A 37 24.052 4.771 -0.281 1.00 0.00 H new ATOM 549 N SER A 38 23.774 3.556 -4.772 1.00 0.00 N ATOM 550 CA SER A 38 23.880 3.223 -6.190 1.00 0.00 C ATOM 551 C SER A 38 22.725 2.330 -6.611 1.00 0.00 C ATOM 552 O SER A 38 22.030 1.755 -5.765 1.00 0.00 O ATOM 553 CB SER A 38 25.218 2.517 -6.448 1.00 0.00 C ATOM 554 OG SER A 38 26.306 3.384 -6.182 1.00 0.00 O ATOM 0 H SER A 38 23.745 2.752 -4.145 1.00 0.00 H new ATOM 0 HA SER A 38 23.836 4.140 -6.778 1.00 0.00 H new ATOM 0 HB2 SER A 38 25.293 1.630 -5.819 1.00 0.00 H new ATOM 0 HB3 SER A 38 25.262 2.179 -7.483 1.00 0.00 H new ATOM 0 HG SER A 38 26.356 4.070 -6.880 1.00 0.00 H new ATOM 560 N ALA A 39 22.495 2.241 -7.923 1.00 0.00 N ATOM 561 CA ALA A 39 21.459 1.392 -8.460 1.00 0.00 C ATOM 562 C ALA A 39 21.739 -0.084 -8.117 1.00 0.00 C ATOM 563 O ALA A 39 22.843 -0.584 -8.358 1.00 0.00 O ATOM 564 CB ALA A 39 21.342 1.578 -9.960 1.00 0.00 C ATOM 0 H ALA A 39 23.023 2.755 -8.628 1.00 0.00 H new ATOM 0 HA ALA A 39 20.510 1.677 -8.005 1.00 0.00 H new ATOM 0 HB1 ALA A 39 20.556 0.930 -10.347 1.00 0.00 H new ATOM 0 HB2 ALA A 39 21.096 2.617 -10.180 1.00 0.00 H new ATOM 0 HB3 ALA A 39 22.290 1.321 -10.433 1.00 0.00 H new ATOM 570 N GLY A 40 20.741 -0.749 -7.548 1.00 0.00 N ATOM 571 CA GLY A 40 20.907 -2.143 -7.171 1.00 0.00 C ATOM 572 C GLY A 40 21.043 -2.333 -5.686 1.00 0.00 C ATOM 573 O GLY A 40 20.850 -3.449 -5.189 1.00 0.00 O ATOM 0 H GLY A 40 19.824 -0.352 -7.341 1.00 0.00 H new ATOM 0 HA2 GLY A 40 20.051 -2.716 -7.529 1.00 0.00 H new ATOM 0 HA3 GLY A 40 21.790 -2.546 -7.667 1.00 0.00 H new ATOM 577 N ASP A 41 21.362 -1.274 -4.980 1.00 0.00 N ATOM 578 CA ASP A 41 21.503 -1.315 -3.526 1.00 0.00 C ATOM 579 C ASP A 41 20.145 -1.578 -2.899 1.00 0.00 C ATOM 580 O ASP A 41 19.130 -1.073 -3.383 1.00 0.00 O ATOM 581 CB ASP A 41 22.098 -0.015 -2.994 1.00 0.00 C ATOM 582 CG ASP A 41 22.710 -0.143 -1.595 1.00 0.00 C ATOM 583 OD1 ASP A 41 22.048 -0.661 -0.682 1.00 0.00 O ATOM 584 OD2 ASP A 41 23.881 0.278 -1.432 1.00 0.00 O ATOM 0 H ASP A 41 21.533 -0.355 -5.388 1.00 0.00 H new ATOM 0 HA ASP A 41 22.187 -2.121 -3.260 1.00 0.00 H new ATOM 0 HB2 ASP A 41 22.865 0.333 -3.686 1.00 0.00 H new ATOM 0 HB3 ASP A 41 21.320 0.748 -2.972 1.00 0.00 H new ATOM 589 N GLU A 42 20.137 -2.376 -1.834 1.00 0.00 N ATOM 590 CA GLU A 42 18.910 -2.699 -1.145 1.00 0.00 C ATOM 591 C GLU A 42 18.969 -2.234 0.299 1.00 0.00 C ATOM 592 O GLU A 42 20.028 -2.197 0.914 1.00 0.00 O ATOM 593 CB GLU A 42 18.652 -4.201 -1.177 1.00 0.00 C ATOM 594 CG GLU A 42 18.232 -4.711 -2.542 1.00 0.00 C ATOM 595 CD GLU A 42 18.042 -6.203 -2.556 1.00 0.00 C ATOM 596 OE1 GLU A 42 16.922 -6.677 -2.283 1.00 0.00 O ATOM 597 OE2 GLU A 42 19.019 -6.933 -2.848 1.00 0.00 O ATOM 0 H GLU A 42 20.972 -2.807 -1.436 1.00 0.00 H new ATOM 0 HA GLU A 42 18.097 -2.184 -1.657 1.00 0.00 H new ATOM 0 HB2 GLU A 42 19.556 -4.724 -0.864 1.00 0.00 H new ATOM 0 HB3 GLU A 42 17.876 -4.444 -0.452 1.00 0.00 H new ATOM 0 HG2 GLU A 42 17.303 -4.225 -2.840 1.00 0.00 H new ATOM 0 HG3 GLU A 42 18.986 -4.435 -3.279 1.00 0.00 H new ATOM 604 N GLY A 43 17.800 -1.891 0.841 1.00 0.00 N ATOM 605 CA GLY A 43 17.724 -1.391 2.188 1.00 0.00 C ATOM 606 C GLY A 43 16.334 -1.557 2.751 1.00 0.00 C ATOM 607 O GLY A 43 15.474 -2.179 2.150 1.00 0.00 O ATOM 0 H GLY A 43 16.903 -1.955 0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.440 -1.920 2.817 1.00 0.00 H new ATOM 0 HA3 GLY A 43 18.003 -0.337 2.205 1.00 0.00 H new ATOM 611 N GLU A 44 16.110 -0.977 3.930 1.00 0.00 N ATOM 612 CA GLU A 44 14.825 -1.089 4.577 1.00 0.00 C ATOM 613 C GLU A 44 14.261 0.303 4.826 1.00 0.00 C ATOM 614 O GLU A 44 14.998 1.244 5.115 1.00 0.00 O ATOM 615 CB GLU A 44 14.974 -1.853 5.878 1.00 0.00 C ATOM 616 CG GLU A 44 13.648 -2.232 6.511 1.00 0.00 C ATOM 617 CD GLU A 44 13.805 -2.736 7.933 1.00 0.00 C ATOM 618 OE1 GLU A 44 13.899 -1.899 8.863 1.00 0.00 O ATOM 619 OE2 GLU A 44 13.854 -3.966 8.132 1.00 0.00 O ATOM 0 H GLU A 44 16.802 -0.432 4.444 1.00 0.00 H new ATOM 0 HA GLU A 44 14.133 -1.635 3.936 1.00 0.00 H new ATOM 0 HB2 GLU A 44 15.552 -2.759 5.694 1.00 0.00 H new ATOM 0 HB3 GLU A 44 15.544 -1.248 6.583 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.987 -1.366 6.507 1.00 0.00 H new ATOM 0 HG3 GLU A 44 13.168 -3.002 5.907 1.00 0.00 H new ATOM 626 N PHE A 45 12.943 0.422 4.749 1.00 0.00 N ATOM 627 CA PHE A 45 12.283 1.696 4.990 1.00 0.00 C ATOM 628 C PHE A 45 11.879 1.827 6.444 1.00 0.00 C ATOM 629 O PHE A 45 11.167 0.971 6.973 1.00 0.00 O ATOM 630 CB PHE A 45 11.055 1.834 4.080 1.00 0.00 C ATOM 631 CG PHE A 45 10.146 2.980 4.432 1.00 0.00 C ATOM 632 CD1 PHE A 45 10.474 4.270 4.068 1.00 0.00 C ATOM 633 CD2 PHE A 45 8.968 2.756 5.117 1.00 0.00 C ATOM 634 CE1 PHE A 45 9.633 5.318 4.390 1.00 0.00 C ATOM 635 CE2 PHE A 45 8.124 3.794 5.433 1.00 0.00 C ATOM 636 CZ PHE A 45 8.457 5.080 5.068 1.00 0.00 C ATOM 0 H PHE A 45 12.312 -0.346 4.522 1.00 0.00 H new ATOM 0 HA PHE A 45 12.985 2.497 4.759 1.00 0.00 H new ATOM 0 HB2 PHE A 45 11.393 1.957 3.051 1.00 0.00 H new ATOM 0 HB3 PHE A 45 10.483 0.907 4.119 1.00 0.00 H new ATOM 0 HD1 PHE A 45 11.391 4.461 3.530 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.706 1.750 5.409 1.00 0.00 H new ATOM 0 HE1 PHE A 45 9.898 6.327 4.110 1.00 0.00 H new ATOM 0 HE2 PHE A 45 7.204 3.602 5.965 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.798 5.900 5.313 1.00 0.00 H new ATOM 646 N ARG A 46 12.337 2.886 7.074 1.00 0.00 N ATOM 647 CA ARG A 46 12.025 3.132 8.481 1.00 0.00 C ATOM 648 C ARG A 46 11.020 4.264 8.656 1.00 0.00 C ATOM 649 O ARG A 46 9.980 4.080 9.276 1.00 0.00 O ATOM 650 CB ARG A 46 13.298 3.426 9.256 1.00 0.00 C ATOM 651 CG ARG A 46 14.305 2.295 9.226 1.00 0.00 C ATOM 652 CD ARG A 46 15.507 2.609 10.104 1.00 0.00 C ATOM 653 NE ARG A 46 15.171 2.646 11.508 1.00 0.00 N ATOM 654 CZ ARG A 46 15.499 3.652 12.333 1.00 0.00 C ATOM 655 NH1 ARG A 46 16.116 4.717 11.826 1.00 0.00 N ATOM 656 NH2 ARG A 46 15.207 3.595 13.623 1.00 0.00 N ATOM 0 H ARG A 46 12.928 3.596 6.642 1.00 0.00 H new ATOM 0 HA ARG A 46 11.564 2.228 8.878 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.762 4.324 8.848 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.040 3.643 10.292 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.832 1.374 9.567 1.00 0.00 H new ATOM 0 HG3 ARG A 46 14.634 2.124 8.201 1.00 0.00 H new ATOM 0 HD2 ARG A 46 16.280 1.859 9.938 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.927 3.570 9.809 1.00 0.00 H new ATOM 0 HE ARG A 46 14.652 1.858 11.897 1.00 0.00 H new ATOM 0 HH11 ARG A 46 16.330 4.756 10.829 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.375 5.494 12.434 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.727 2.779 14.002 1.00 0.00 H new ATOM 0 HH22 ARG A 46 15.463 4.367 14.238 1.00 0.00 H new ATOM 670 N GLN A 47 11.338 5.434 8.109 1.00 0.00 N ATOM 671 CA GLN A 47 10.529 6.622 8.342 1.00 0.00 C ATOM 672 C GLN A 47 10.584 7.558 7.138 1.00 0.00 C ATOM 673 O GLN A 47 11.570 7.605 6.415 1.00 0.00 O ATOM 674 CB GLN A 47 11.044 7.345 9.600 1.00 0.00 C ATOM 675 CG GLN A 47 10.277 8.616 9.949 1.00 0.00 C ATOM 676 CD GLN A 47 10.792 9.264 11.217 1.00 0.00 C ATOM 677 OE1 GLN A 47 10.034 9.910 11.947 1.00 0.00 O ATOM 678 NE2 GLN A 47 12.069 9.117 11.487 1.00 0.00 N ATOM 0 H GLN A 47 12.146 5.583 7.505 1.00 0.00 H new ATOM 0 HA GLN A 47 9.491 6.323 8.490 1.00 0.00 H new ATOM 0 HB2 GLN A 47 10.993 6.659 10.446 1.00 0.00 H new ATOM 0 HB3 GLN A 47 12.095 7.596 9.456 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.355 9.324 9.124 1.00 0.00 H new ATOM 0 HG3 GLN A 47 9.220 8.379 10.067 1.00 0.00 H new ATOM 0 HE21 GLN A 47 12.664 8.576 10.860 1.00 0.00 H new ATOM 0 HE22 GLN A 47 12.466 9.544 12.324 1.00 0.00 H new ATOM 687 N SER A 48 9.490 8.284 6.906 1.00 0.00 N ATOM 688 CA SER A 48 9.425 9.213 5.796 1.00 0.00 C ATOM 689 C SER A 48 8.708 10.491 6.207 1.00 0.00 C ATOM 690 O SER A 48 8.150 10.560 7.298 1.00 0.00 O ATOM 691 CB SER A 48 8.690 8.568 4.637 1.00 0.00 C ATOM 692 OG SER A 48 7.434 8.042 5.055 1.00 0.00 O ATOM 0 H SER A 48 8.644 8.242 7.474 1.00 0.00 H new ATOM 0 HA SER A 48 10.441 9.466 5.493 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.535 9.302 3.847 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.300 7.769 4.215 1.00 0.00 H new ATOM 0 HG SER A 48 6.714 8.477 4.553 1.00 0.00 H new ATOM 749 N PRO A 53 9.158 14.744 -0.792 1.00 0.00 N ATOM 750 CA PRO A 53 10.078 13.724 -1.312 1.00 0.00 C ATOM 751 C PRO A 53 10.986 13.040 -0.271 1.00 0.00 C ATOM 752 O PRO A 53 11.145 11.837 -0.332 1.00 0.00 O ATOM 753 CB PRO A 53 10.935 14.464 -2.342 1.00 0.00 C ATOM 754 CG PRO A 53 10.120 15.644 -2.731 1.00 0.00 C ATOM 755 CD PRO A 53 9.269 16.004 -1.546 1.00 0.00 C ATOM 0 HA PRO A 53 9.490 12.898 -1.713 1.00 0.00 H new ATOM 0 HB2 PRO A 53 11.892 14.766 -1.917 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.154 13.832 -3.203 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.761 16.479 -3.012 1.00 0.00 H new ATOM 0 HG3 PRO A 53 9.498 15.414 -3.596 1.00 0.00 H new ATOM 0 HD2 PRO A 53 9.731 16.789 -0.947 1.00 0.00 H new ATOM 0 HD3 PRO A 53 8.291 16.372 -1.854 1.00 0.00 H new ATOM 763 N PRO A 54 11.627 13.795 0.656 1.00 0.00 N ATOM 764 CA PRO A 54 12.576 13.226 1.633 1.00 0.00 C ATOM 765 C PRO A 54 12.058 11.972 2.349 1.00 0.00 C ATOM 766 O PRO A 54 11.046 12.033 3.075 1.00 0.00 O ATOM 767 CB PRO A 54 12.777 14.348 2.640 1.00 0.00 C ATOM 768 CG PRO A 54 12.547 15.595 1.855 1.00 0.00 C ATOM 769 CD PRO A 54 11.523 15.268 0.811 1.00 0.00 C ATOM 0 HA PRO A 54 13.487 12.898 1.132 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.076 14.267 3.471 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.780 14.325 3.065 1.00 0.00 H new ATOM 0 HG2 PRO A 54 12.196 16.399 2.502 1.00 0.00 H new ATOM 0 HG3 PRO A 54 13.473 15.938 1.394 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.523 15.567 1.125 1.00 0.00 H new ATOM 0 HD3 PRO A 54 11.730 15.784 -0.127 1.00 0.00 H new ATOM 777 N VAL A 55 12.733 10.865 2.127 1.00 0.00 N ATOM 778 CA VAL A 55 12.389 9.599 2.746 1.00 0.00 C ATOM 779 C VAL A 55 13.624 8.978 3.368 1.00 0.00 C ATOM 780 O VAL A 55 14.678 8.924 2.741 1.00 0.00 O ATOM 781 CB VAL A 55 11.748 8.633 1.718 1.00 0.00 C ATOM 782 CG1 VAL A 55 12.635 8.442 0.504 1.00 0.00 C ATOM 783 CG2 VAL A 55 11.412 7.289 2.334 1.00 0.00 C ATOM 0 H VAL A 55 13.542 10.816 1.508 1.00 0.00 H new ATOM 0 HA VAL A 55 11.654 9.784 3.529 1.00 0.00 H new ATOM 0 HB VAL A 55 10.817 9.099 1.396 1.00 0.00 H new ATOM 0 HG11 VAL A 55 12.153 7.758 -0.195 1.00 0.00 H new ATOM 0 HG12 VAL A 55 12.798 9.404 0.017 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.593 8.026 0.815 1.00 0.00 H new ATOM 0 HG21 VAL A 55 10.965 6.644 1.578 1.00 0.00 H new ATOM 0 HG22 VAL A 55 12.322 6.825 2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 55 10.707 7.430 3.153 1.00 0.00 H new ATOM 793 N GLN A 56 13.481 8.500 4.598 1.00 0.00 N ATOM 794 CA GLN A 56 14.627 8.005 5.346 1.00 0.00 C ATOM 795 C GLN A 56 14.706 6.489 5.242 1.00 0.00 C ATOM 796 O GLN A 56 13.856 5.768 5.766 1.00 0.00 O ATOM 797 CB GLN A 56 14.528 8.429 6.830 1.00 0.00 C ATOM 798 CG GLN A 56 15.670 7.939 7.713 1.00 0.00 C ATOM 799 CD GLN A 56 17.025 8.541 7.340 1.00 0.00 C ATOM 800 OE1 GLN A 56 17.299 8.773 6.166 1.00 0.00 O ATOM 801 NE2 GLN A 56 17.852 8.778 8.330 1.00 0.00 N ATOM 0 H GLN A 56 12.591 8.445 5.094 1.00 0.00 H new ATOM 0 HA GLN A 56 15.532 8.437 4.919 1.00 0.00 H new ATOM 0 HB2 GLN A 56 14.490 9.517 6.880 1.00 0.00 H new ATOM 0 HB3 GLN A 56 13.588 8.058 7.237 1.00 0.00 H new ATOM 0 HG2 GLN A 56 15.446 8.181 8.752 1.00 0.00 H new ATOM 0 HG3 GLN A 56 15.732 6.853 7.645 1.00 0.00 H new ATOM 0 HE21 GLN A 56 17.574 8.566 9.288 1.00 0.00 H new ATOM 0 HE22 GLN A 56 18.773 9.174 8.142 1.00 0.00 H new ATOM 810 N VAL A 57 15.723 6.012 4.554 1.00 0.00 N ATOM 811 CA VAL A 57 15.877 4.591 4.311 1.00 0.00 C ATOM 812 C VAL A 57 17.196 4.113 4.890 1.00 0.00 C ATOM 813 O VAL A 57 18.207 4.791 4.793 1.00 0.00 O ATOM 814 CB VAL A 57 15.830 4.272 2.798 1.00 0.00 C ATOM 815 CG1 VAL A 57 16.035 2.793 2.554 1.00 0.00 C ATOM 816 CG2 VAL A 57 14.539 4.749 2.169 1.00 0.00 C ATOM 0 H VAL A 57 16.460 6.591 4.151 1.00 0.00 H new ATOM 0 HA VAL A 57 15.050 4.073 4.796 1.00 0.00 H new ATOM 0 HB VAL A 57 16.647 4.814 2.321 1.00 0.00 H new ATOM 0 HG11 VAL A 57 15.998 2.592 1.483 1.00 0.00 H new ATOM 0 HG12 VAL A 57 17.006 2.491 2.947 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.249 2.229 3.056 1.00 0.00 H new ATOM 0 HG21 VAL A 57 14.541 4.508 1.106 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.695 4.255 2.651 1.00 0.00 H new ATOM 0 HG23 VAL A 57 14.449 5.828 2.296 1.00 0.00 H new ATOM 826 N PHE A 58 17.167 2.943 5.506 1.00 0.00 N ATOM 827 CA PHE A 58 18.383 2.306 5.995 1.00 0.00 C ATOM 828 C PHE A 58 18.926 1.398 4.893 1.00 0.00 C ATOM 829 O PHE A 58 18.310 0.410 4.532 1.00 0.00 O ATOM 830 CB PHE A 58 18.103 1.505 7.267 1.00 0.00 C ATOM 831 CG PHE A 58 19.259 0.639 7.668 1.00 0.00 C ATOM 832 CD1 PHE A 58 20.465 1.195 8.075 1.00 0.00 C ATOM 833 CD2 PHE A 58 19.144 -0.743 7.641 1.00 0.00 C ATOM 834 CE1 PHE A 58 21.521 0.389 8.447 1.00 0.00 C ATOM 835 CE2 PHE A 58 20.197 -1.550 8.004 1.00 0.00 C ATOM 836 CZ PHE A 58 21.390 -0.978 8.405 1.00 0.00 C ATOM 0 H PHE A 58 16.314 2.412 5.681 1.00 0.00 H new ATOM 0 HA PHE A 58 19.122 3.067 6.246 1.00 0.00 H new ATOM 0 HB2 PHE A 58 17.869 2.192 8.080 1.00 0.00 H new ATOM 0 HB3 PHE A 58 17.223 0.881 7.113 1.00 0.00 H new ATOM 0 HD1 PHE A 58 20.577 2.269 8.100 1.00 0.00 H new ATOM 0 HD2 PHE A 58 18.213 -1.193 7.330 1.00 0.00 H new ATOM 0 HE1 PHE A 58 22.451 0.833 8.771 1.00 0.00 H new ATOM 0 HE2 PHE A 58 20.092 -2.625 7.976 1.00 0.00 H new ATOM 0 HZ PHE A 58 22.221 -1.607 8.686 1.00 0.00 H new ATOM 846 N TRP A 59 20.080 1.750 4.378 1.00 0.00 N ATOM 847 CA TRP A 59 20.673 0.985 3.307 1.00 0.00 C ATOM 848 C TRP A 59 21.664 -0.012 3.879 1.00 0.00 C ATOM 849 O TRP A 59 22.653 0.372 4.496 1.00 0.00 O ATOM 850 CB TRP A 59 21.333 1.908 2.278 1.00 0.00 C ATOM 851 CG TRP A 59 20.348 2.803 1.615 1.00 0.00 C ATOM 852 CD1 TRP A 59 20.078 4.103 1.923 1.00 0.00 C ATOM 853 CD2 TRP A 59 19.455 2.442 0.552 1.00 0.00 C ATOM 854 NE1 TRP A 59 19.103 4.587 1.085 1.00 0.00 N ATOM 855 CE2 TRP A 59 18.700 3.588 0.249 1.00 0.00 C ATOM 856 CE3 TRP A 59 19.230 1.271 -0.175 1.00 0.00 C ATOM 857 CZ2 TRP A 59 17.733 3.590 -0.743 1.00 0.00 C ATOM 858 CZ3 TRP A 59 18.265 1.276 -1.159 1.00 0.00 C ATOM 859 CH2 TRP A 59 17.523 2.431 -1.431 1.00 0.00 C ATOM 0 H TRP A 59 20.625 2.557 4.681 1.00 0.00 H new ATOM 0 HA TRP A 59 19.891 0.432 2.787 1.00 0.00 H new ATOM 0 HB2 TRP A 59 22.096 2.511 2.770 1.00 0.00 H new ATOM 0 HB3 TRP A 59 21.840 1.306 1.524 1.00 0.00 H new ATOM 0 HD1 TRP A 59 20.559 4.668 2.708 1.00 0.00 H new ATOM 0 HE1 TRP A 59 18.739 5.540 1.088 1.00 0.00 H new ATOM 0 HE3 TRP A 59 19.802 0.378 0.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 17.164 4.481 -0.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 18.079 0.377 -1.728 1.00 0.00 H new ATOM 0 HH2 TRP A 59 16.768 2.404 -2.202 1.00 0.00 H new ATOM 870 N GLU A 60 21.379 -1.288 3.664 1.00 0.00 N ATOM 871 CA GLU A 60 22.121 -2.367 4.306 1.00 0.00 C ATOM 872 C GLU A 60 23.469 -2.578 3.656 1.00 0.00 C ATOM 873 O GLU A 60 24.467 -2.826 4.342 1.00 0.00 O ATOM 874 CB GLU A 60 21.293 -3.642 4.255 1.00 0.00 C ATOM 875 CG GLU A 60 19.885 -3.481 4.831 1.00 0.00 C ATOM 876 CD GLU A 60 19.044 -4.721 4.644 1.00 0.00 C ATOM 877 OE1 GLU A 60 19.140 -5.649 5.473 1.00 0.00 O ATOM 878 OE2 GLU A 60 18.297 -4.782 3.667 1.00 0.00 O ATOM 0 H GLU A 60 20.633 -1.605 3.045 1.00 0.00 H new ATOM 0 HA GLU A 60 22.306 -2.094 5.345 1.00 0.00 H new ATOM 0 HB2 GLU A 60 21.217 -3.975 3.220 1.00 0.00 H new ATOM 0 HB3 GLU A 60 21.814 -4.426 4.805 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.954 -3.248 5.894 1.00 0.00 H new ATOM 0 HG3 GLU A 60 19.393 -2.635 4.351 1.00 0.00 H new ATOM 885 N SER A 61 23.506 -2.432 2.351 1.00 0.00 N ATOM 886 CA SER A 61 24.699 -2.690 1.579 1.00 0.00 C ATOM 887 C SER A 61 25.820 -1.713 1.919 1.00 0.00 C ATOM 888 O SER A 61 26.993 -2.051 1.866 1.00 0.00 O ATOM 889 CB SER A 61 24.366 -2.609 0.092 1.00 0.00 C ATOM 890 OG SER A 61 23.013 -3.013 -0.120 1.00 0.00 O ATOM 0 H SER A 61 22.707 -2.130 1.794 1.00 0.00 H new ATOM 0 HA SER A 61 25.054 -3.690 1.828 1.00 0.00 H new ATOM 0 HB2 SER A 61 24.513 -1.591 -0.269 1.00 0.00 H new ATOM 0 HB3 SER A 61 25.040 -3.249 -0.477 1.00 0.00 H new ATOM 0 HG SER A 61 22.427 -2.228 -0.080 1.00 0.00 H new ATOM 896 N THR A 62 25.439 -0.488 2.266 1.00 0.00 N ATOM 897 CA THR A 62 26.390 0.506 2.699 1.00 0.00 C ATOM 898 C THR A 62 26.477 0.531 4.226 1.00 0.00 C ATOM 899 O THR A 62 27.567 0.552 4.802 1.00 0.00 O ATOM 900 CB THR A 62 26.001 1.898 2.171 1.00 0.00 C ATOM 901 OG1 THR A 62 24.578 2.077 2.294 1.00 0.00 O ATOM 902 CG2 THR A 62 26.411 2.070 0.712 1.00 0.00 C ATOM 0 H THR A 62 24.471 -0.167 2.252 1.00 0.00 H new ATOM 0 HA THR A 62 27.367 0.241 2.294 1.00 0.00 H new ATOM 0 HB THR A 62 26.525 2.648 2.764 1.00 0.00 H new ATOM 0 HG1 THR A 62 24.330 2.964 1.959 1.00 0.00 H new ATOM 0 HG21 THR A 62 26.123 3.063 0.368 1.00 0.00 H new ATOM 0 HG22 THR A 62 27.491 1.954 0.621 1.00 0.00 H new ATOM 0 HG23 THR A 62 25.913 1.316 0.103 1.00 0.00 H new ATOM 910 N GLY A 63 25.322 0.539 4.868 1.00 0.00 N ATOM 911 CA GLY A 63 25.251 0.497 6.321 1.00 0.00 C ATOM 912 C GLY A 63 24.914 1.854 6.905 1.00 0.00 C ATOM 913 O GLY A 63 25.173 2.095 8.078 1.00 0.00 O ATOM 0 H GLY A 63 24.414 0.574 4.404 1.00 0.00 H new ATOM 0 HA2 GLY A 63 24.498 -0.228 6.628 1.00 0.00 H new ATOM 0 HA3 GLY A 63 26.205 0.155 6.722 1.00 0.00 H new ATOM 917 N ARG A 64 24.331 2.730 6.098 1.00 0.00 N ATOM 918 CA ARG A 64 24.004 4.060 6.537 1.00 0.00 C ATOM 919 C ARG A 64 22.570 4.400 6.217 1.00 0.00 C ATOM 920 O ARG A 64 22.013 3.907 5.234 1.00 0.00 O ATOM 921 CB ARG A 64 24.926 5.112 5.862 1.00 0.00 C ATOM 922 CG ARG A 64 26.386 5.000 6.255 1.00 0.00 C ATOM 923 CD ARG A 64 27.226 6.039 5.543 1.00 0.00 C ATOM 924 NE ARG A 64 28.635 5.976 5.921 1.00 0.00 N ATOM 925 CZ ARG A 64 29.537 6.919 5.650 1.00 0.00 C ATOM 926 NH1 ARG A 64 29.184 8.014 4.990 1.00 0.00 N ATOM 927 NH2 ARG A 64 30.785 6.760 6.051 1.00 0.00 N ATOM 0 H ARG A 64 24.077 2.531 5.130 1.00 0.00 H new ATOM 0 HA ARG A 64 24.151 4.085 7.617 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.844 5.010 4.780 1.00 0.00 H new ATOM 0 HB3 ARG A 64 24.568 6.110 6.117 1.00 0.00 H new ATOM 0 HG2 ARG A 64 26.486 5.125 7.333 1.00 0.00 H new ATOM 0 HG3 ARG A 64 26.755 4.003 6.014 1.00 0.00 H new ATOM 0 HD2 ARG A 64 27.136 5.898 4.466 1.00 0.00 H new ATOM 0 HD3 ARG A 64 26.837 7.032 5.768 1.00 0.00 H new ATOM 0 HE ARG A 64 28.952 5.150 6.429 1.00 0.00 H new ATOM 0 HH11 ARG A 64 28.218 8.138 4.687 1.00 0.00 H new ATOM 0 HH12 ARG A 64 29.879 8.732 4.785 1.00 0.00 H new ATOM 0 HH21 ARG A 64 31.053 5.920 6.564 1.00 0.00 H new ATOM 0 HH22 ARG A 64 31.481 7.477 5.848 1.00 0.00 H new ATOM 941 N THR A 65 21.968 5.221 7.060 1.00 0.00 N ATOM 942 CA THR A 65 20.666 5.781 6.778 1.00 0.00 C ATOM 943 C THR A 65 20.788 6.958 5.803 1.00 0.00 C ATOM 944 O THR A 65 21.714 7.783 5.947 1.00 0.00 O ATOM 945 CB THR A 65 19.977 6.229 8.074 1.00 0.00 C ATOM 946 OG1 THR A 65 20.901 6.937 8.911 1.00 0.00 O ATOM 947 CG2 THR A 65 19.436 5.028 8.839 1.00 0.00 C ATOM 0 H THR A 65 22.368 5.514 7.952 1.00 0.00 H new ATOM 0 HA THR A 65 20.054 5.008 6.313 1.00 0.00 H new ATOM 0 HB THR A 65 19.150 6.886 7.804 1.00 0.00 H new ATOM 0 HG1 THR A 65 20.448 7.218 9.733 1.00 0.00 H new ATOM 0 HG21 THR A 65 18.952 5.368 9.754 1.00 0.00 H new ATOM 0 HG22 THR A 65 18.712 4.499 8.220 1.00 0.00 H new ATOM 0 HG23 THR A 65 20.257 4.357 9.091 1.00 0.00 H new ATOM 955 N TYR A 66 19.903 7.043 4.842 1.00 0.00 N ATOM 956 CA TYR A 66 20.004 8.065 3.804 1.00 0.00 C ATOM 957 C TYR A 66 18.629 8.548 3.374 1.00 0.00 C ATOM 958 O TYR A 66 17.698 7.750 3.246 1.00 0.00 O ATOM 959 CB TYR A 66 20.779 7.498 2.612 1.00 0.00 C ATOM 960 CG TYR A 66 21.022 8.499 1.503 1.00 0.00 C ATOM 961 CD1 TYR A 66 21.997 9.489 1.617 1.00 0.00 C ATOM 962 CD2 TYR A 66 20.272 8.456 0.334 1.00 0.00 C ATOM 963 CE1 TYR A 66 22.210 10.397 0.589 1.00 0.00 C ATOM 964 CE2 TYR A 66 20.485 9.354 -0.683 1.00 0.00 C ATOM 965 CZ TYR A 66 21.448 10.318 -0.551 1.00 0.00 C ATOM 966 OH TYR A 66 21.673 11.209 -1.579 1.00 0.00 O ATOM 0 H TYR A 66 19.100 6.421 4.748 1.00 0.00 H new ATOM 0 HA TYR A 66 20.539 8.926 4.205 1.00 0.00 H new ATOM 0 HB2 TYR A 66 21.739 7.120 2.963 1.00 0.00 H new ATOM 0 HB3 TYR A 66 20.230 6.648 2.206 1.00 0.00 H new ATOM 0 HD1 TYR A 66 22.593 9.550 2.515 1.00 0.00 H new ATOM 0 HD2 TYR A 66 19.507 7.702 0.223 1.00 0.00 H new ATOM 0 HE1 TYR A 66 22.969 11.160 0.685 1.00 0.00 H new ATOM 0 HE2 TYR A 66 19.894 9.300 -1.585 1.00 0.00 H new ATOM 0 HH TYR A 66 20.818 11.465 -1.983 1.00 0.00 H new ATOM 976 N TRP A 67 18.515 9.846 3.124 1.00 0.00 N ATOM 977 CA TRP A 67 17.254 10.414 2.670 1.00 0.00 C ATOM 978 C TRP A 67 17.213 10.379 1.158 1.00 0.00 C ATOM 979 O TRP A 67 17.986 11.053 0.482 1.00 0.00 O ATOM 980 CB TRP A 67 17.082 11.846 3.166 1.00 0.00 C ATOM 981 CG TRP A 67 16.949 11.969 4.653 1.00 0.00 C ATOM 982 CD1 TRP A 67 15.797 11.844 5.377 1.00 0.00 C ATOM 983 CD2 TRP A 67 17.998 12.233 5.595 1.00 0.00 C ATOM 984 NE1 TRP A 67 16.069 12.013 6.718 1.00 0.00 N ATOM 985 CE2 TRP A 67 17.404 12.260 6.871 1.00 0.00 C ATOM 986 CE3 TRP A 67 19.367 12.452 5.477 1.00 0.00 C ATOM 987 CZ2 TRP A 67 18.155 12.492 8.031 1.00 0.00 C ATOM 988 CZ3 TRP A 67 20.110 12.694 6.616 1.00 0.00 C ATOM 989 CH2 TRP A 67 19.499 12.705 7.879 1.00 0.00 C ATOM 0 H TRP A 67 19.274 10.520 3.227 1.00 0.00 H new ATOM 0 HA TRP A 67 16.435 9.822 3.078 1.00 0.00 H new ATOM 0 HB2 TRP A 67 17.937 12.437 2.839 1.00 0.00 H new ATOM 0 HB3 TRP A 67 16.198 12.278 2.696 1.00 0.00 H new ATOM 0 HD1 TRP A 67 14.821 11.643 4.961 1.00 0.00 H new ATOM 0 HE1 TRP A 67 15.385 11.962 7.473 1.00 0.00 H new ATOM 0 HE3 TRP A 67 19.842 12.433 4.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 17.692 12.502 9.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 21.171 12.876 6.534 1.00 0.00 H new ATOM 0 HH2 TRP A 67 20.105 12.886 8.754 1.00 0.00 H new ATOM 1000 N VAL A 68 16.284 9.608 0.620 1.00 0.00 N ATOM 1001 CA VAL A 68 16.147 9.400 -0.815 1.00 0.00 C ATOM 1002 C VAL A 68 14.928 10.164 -1.326 1.00 0.00 C ATOM 1003 O VAL A 68 14.498 11.164 -0.732 1.00 0.00 O ATOM 1004 CB VAL A 68 16.005 7.886 -1.135 1.00 0.00 C ATOM 1005 CG1 VAL A 68 16.566 7.573 -2.514 1.00 0.00 C ATOM 1006 CG2 VAL A 68 16.696 7.027 -0.086 1.00 0.00 C ATOM 0 H VAL A 68 15.593 9.101 1.173 1.00 0.00 H new ATOM 0 HA VAL A 68 17.041 9.772 -1.315 1.00 0.00 H new ATOM 0 HB VAL A 68 14.941 7.649 -1.122 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.457 6.508 -2.718 1.00 0.00 H new ATOM 0 HG12 VAL A 68 16.022 8.144 -3.266 1.00 0.00 H new ATOM 0 HG13 VAL A 68 17.622 7.842 -2.547 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.576 5.974 -0.342 1.00 0.00 H new ATOM 0 HG22 VAL A 68 17.757 7.275 -0.054 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.250 7.216 0.890 1.00 0.00 H new ATOM 1016 N HIS A 69 14.376 9.682 -2.416 1.00 0.00 N ATOM 1017 CA HIS A 69 13.266 10.348 -3.055 1.00 0.00 C ATOM 1018 C HIS A 69 12.280 9.238 -3.419 1.00 0.00 C ATOM 1019 O HIS A 69 12.712 8.227 -3.938 1.00 0.00 O ATOM 1020 CB HIS A 69 13.683 11.122 -4.313 1.00 0.00 C ATOM 1021 CG HIS A 69 14.470 12.361 -4.036 1.00 0.00 C ATOM 1022 ND1 HIS A 69 13.959 13.639 -4.176 1.00 0.00 N ATOM 1023 CD2 HIS A 69 15.750 12.525 -3.634 1.00 0.00 C ATOM 1024 CE1 HIS A 69 14.889 14.527 -3.868 1.00 0.00 C ATOM 1025 NE2 HIS A 69 15.989 13.876 -3.536 1.00 0.00 N ATOM 0 H HIS A 69 14.680 8.826 -2.880 1.00 0.00 H new ATOM 0 HA HIS A 69 12.835 11.092 -2.385 1.00 0.00 H new ATOM 0 HB2 HIS A 69 14.274 10.465 -4.951 1.00 0.00 H new ATOM 0 HB3 HIS A 69 12.788 11.391 -4.874 1.00 0.00 H new ATOM 0 HD2 HIS A 69 16.458 11.736 -3.427 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.770 15.600 -3.885 1.00 0.00 H new ATOM 0 HE2 HIS A 69 16.871 14.304 -3.253 1.00 0.00 H new ATOM 1034 N TRP A 70 11.005 9.439 -3.133 1.00 0.00 N ATOM 1035 CA TRP A 70 9.987 8.400 -3.373 1.00 0.00 C ATOM 1036 C TRP A 70 10.129 7.686 -4.722 1.00 0.00 C ATOM 1037 O TRP A 70 10.204 6.467 -4.767 1.00 0.00 O ATOM 1038 CB TRP A 70 8.588 8.993 -3.247 1.00 0.00 C ATOM 1039 CG TRP A 70 8.301 9.503 -1.875 1.00 0.00 C ATOM 1040 CD1 TRP A 70 8.324 10.804 -1.453 1.00 0.00 C ATOM 1041 CD2 TRP A 70 7.909 8.722 -0.736 1.00 0.00 C ATOM 1042 NE1 TRP A 70 7.999 10.868 -0.127 1.00 0.00 N ATOM 1043 CE2 TRP A 70 7.738 9.614 0.343 1.00 0.00 C ATOM 1044 CE3 TRP A 70 7.699 7.361 -0.527 1.00 0.00 C ATOM 1045 CZ2 TRP A 70 7.361 9.187 1.600 1.00 0.00 C ATOM 1046 CZ3 TRP A 70 7.324 6.941 0.736 1.00 0.00 C ATOM 1047 CH2 TRP A 70 7.151 7.850 1.785 1.00 0.00 C ATOM 0 H TRP A 70 10.639 10.304 -2.736 1.00 0.00 H new ATOM 0 HA TRP A 70 10.149 7.642 -2.607 1.00 0.00 H new ATOM 0 HB2 TRP A 70 8.477 9.807 -3.963 1.00 0.00 H new ATOM 0 HB3 TRP A 70 7.851 8.234 -3.510 1.00 0.00 H new ATOM 0 HD1 TRP A 70 8.563 11.654 -2.075 1.00 0.00 H new ATOM 0 HE1 TRP A 70 7.958 11.723 0.427 1.00 0.00 H new ATOM 0 HE3 TRP A 70 7.826 6.651 -1.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 7.236 9.888 2.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 7.161 5.889 0.916 1.00 0.00 H new ATOM 0 HH2 TRP A 70 6.847 7.489 2.756 1.00 0.00 H new ATOM 1058 N HIS A 71 10.212 8.450 -5.793 1.00 0.00 N ATOM 1059 CA HIS A 71 10.231 7.859 -7.137 1.00 0.00 C ATOM 1060 C HIS A 71 11.587 7.248 -7.502 1.00 0.00 C ATOM 1061 O HIS A 71 11.759 6.740 -8.611 1.00 0.00 O ATOM 1062 CB HIS A 71 9.785 8.869 -8.222 1.00 0.00 C ATOM 1063 CG HIS A 71 10.556 10.142 -8.252 1.00 0.00 C ATOM 1064 ND1 HIS A 71 9.936 11.360 -8.331 1.00 0.00 N ATOM 1065 CD2 HIS A 71 11.884 10.396 -8.213 1.00 0.00 C ATOM 1066 CE1 HIS A 71 10.846 12.318 -8.340 1.00 0.00 C ATOM 1067 NE2 HIS A 71 12.047 11.754 -8.269 1.00 0.00 N ATOM 0 H HIS A 71 10.267 9.468 -5.772 1.00 0.00 H new ATOM 0 HA HIS A 71 9.506 7.045 -7.107 1.00 0.00 H new ATOM 0 HB2 HIS A 71 9.865 8.390 -9.198 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.732 9.103 -8.068 1.00 0.00 H new ATOM 0 HD2 HIS A 71 12.673 9.661 -8.149 1.00 0.00 H new ATOM 0 HE1 HIS A 71 10.648 13.378 -8.396 1.00 0.00 H new ATOM 0 HE2 HIS A 71 12.939 12.249 -8.258 1.00 0.00 H new ATOM 1076 N MET A 72 12.559 7.289 -6.598 1.00 0.00 N ATOM 1077 CA MET A 72 13.869 6.673 -6.879 1.00 0.00 C ATOM 1078 C MET A 72 13.909 5.266 -6.298 1.00 0.00 C ATOM 1079 O MET A 72 14.850 4.508 -6.551 1.00 0.00 O ATOM 1080 CB MET A 72 15.003 7.507 -6.279 1.00 0.00 C ATOM 1081 CG MET A 72 14.908 8.984 -6.614 1.00 0.00 C ATOM 1082 SD MET A 72 16.371 9.920 -6.125 1.00 0.00 S ATOM 1083 CE MET A 72 17.586 9.265 -7.257 1.00 0.00 C ATOM 0 H MET A 72 12.478 7.729 -5.682 1.00 0.00 H new ATOM 0 HA MET A 72 14.005 6.630 -7.960 1.00 0.00 H new ATOM 0 HB2 MET A 72 14.998 7.387 -5.196 1.00 0.00 H new ATOM 0 HB3 MET A 72 15.957 7.121 -6.638 1.00 0.00 H new ATOM 0 HG2 MET A 72 14.754 9.097 -7.687 1.00 0.00 H new ATOM 0 HG3 MET A 72 14.033 9.406 -6.120 1.00 0.00 H new ATOM 0 HE1 MET A 72 18.203 10.078 -7.639 1.00 0.00 H new ATOM 0 HE2 MET A 72 18.217 8.544 -6.737 1.00 0.00 H new ATOM 0 HE3 MET A 72 17.081 8.772 -8.088 1.00 0.00 H new ATOM 1093 N LEU A 73 12.888 4.924 -5.537 1.00 0.00 N ATOM 1094 CA LEU A 73 12.848 3.657 -4.835 1.00 0.00 C ATOM 1095 C LEU A 73 11.972 2.648 -5.555 1.00 0.00 C ATOM 1096 O LEU A 73 10.875 2.989 -6.030 1.00 0.00 O ATOM 1097 CB LEU A 73 12.333 3.874 -3.404 1.00 0.00 C ATOM 1098 CG LEU A 73 13.187 4.798 -2.544 1.00 0.00 C ATOM 1099 CD1 LEU A 73 12.559 4.970 -1.172 1.00 0.00 C ATOM 1100 CD2 LEU A 73 14.600 4.259 -2.427 1.00 0.00 C ATOM 0 H LEU A 73 12.068 5.512 -5.389 1.00 0.00 H new ATOM 0 HA LEU A 73 13.861 3.255 -4.804 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.323 4.281 -3.455 1.00 0.00 H new ATOM 0 HB3 LEU A 73 12.261 2.905 -2.909 1.00 0.00 H new ATOM 0 HG LEU A 73 13.236 5.776 -3.024 1.00 0.00 H new ATOM 0 HD11 LEU A 73 13.179 5.632 -0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 73 11.564 5.402 -1.279 1.00 0.00 H new ATOM 0 HD13 LEU A 73 12.482 3.999 -0.683 1.00 0.00 H new ATOM 0 HD21 LEU A 73 15.196 4.931 -1.810 1.00 0.00 H new ATOM 0 HD22 LEU A 73 14.576 3.271 -1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 73 15.045 4.187 -3.419 1.00 0.00 H new ATOM 1112 N GLU A 74 12.456 1.430 -5.635 1.00 0.00 N ATOM 1113 CA GLU A 74 11.675 0.321 -6.176 1.00 0.00 C ATOM 1114 C GLU A 74 11.284 -0.589 -5.043 1.00 0.00 C ATOM 1115 O GLU A 74 12.080 -0.841 -4.130 1.00 0.00 O ATOM 1116 CB GLU A 74 12.456 -0.453 -7.240 1.00 0.00 C ATOM 1117 CG GLU A 74 11.701 -1.620 -7.845 1.00 0.00 C ATOM 1118 CD GLU A 74 12.448 -2.277 -8.965 1.00 0.00 C ATOM 1119 OE1 GLU A 74 13.338 -3.103 -8.683 1.00 0.00 O ATOM 1120 OE2 GLU A 74 12.138 -1.981 -10.140 1.00 0.00 O ATOM 0 H GLU A 74 13.395 1.172 -5.331 1.00 0.00 H new ATOM 0 HA GLU A 74 10.784 0.719 -6.661 1.00 0.00 H new ATOM 0 HB2 GLU A 74 12.738 0.234 -8.038 1.00 0.00 H new ATOM 0 HB3 GLU A 74 13.380 -0.824 -6.797 1.00 0.00 H new ATOM 0 HG2 GLU A 74 11.498 -2.357 -7.068 1.00 0.00 H new ATOM 0 HG3 GLU A 74 10.736 -1.271 -8.213 1.00 0.00 H new ATOM 1127 N ILE A 75 10.050 -1.065 -5.052 1.00 0.00 N ATOM 1128 CA ILE A 75 9.540 -1.848 -3.955 1.00 0.00 C ATOM 1129 C ILE A 75 9.622 -3.343 -4.255 1.00 0.00 C ATOM 1130 O ILE A 75 9.242 -3.796 -5.334 1.00 0.00 O ATOM 1131 CB ILE A 75 8.083 -1.438 -3.588 1.00 0.00 C ATOM 1132 CG1 ILE A 75 7.121 -1.768 -4.743 1.00 0.00 C ATOM 1133 CG2 ILE A 75 8.023 0.049 -3.261 1.00 0.00 C ATOM 1134 CD1 ILE A 75 5.657 -1.501 -4.417 1.00 0.00 C ATOM 0 H ILE A 75 9.386 -0.919 -5.813 1.00 0.00 H new ATOM 0 HA ILE A 75 10.172 -1.642 -3.091 1.00 0.00 H new ATOM 0 HB ILE A 75 7.774 -2.005 -2.710 1.00 0.00 H new ATOM 0 HG12 ILE A 75 7.402 -1.181 -5.617 1.00 0.00 H new ATOM 0 HG13 ILE A 75 7.238 -2.818 -5.013 1.00 0.00 H new ATOM 0 HG21 ILE A 75 7.000 0.324 -3.006 1.00 0.00 H new ATOM 0 HG22 ILE A 75 8.678 0.262 -2.416 1.00 0.00 H new ATOM 0 HG23 ILE A 75 8.349 0.625 -4.127 1.00 0.00 H new ATOM 0 HD11 ILE A 75 5.040 -1.757 -5.278 1.00 0.00 H new ATOM 0 HD12 ILE A 75 5.358 -2.108 -3.563 1.00 0.00 H new ATOM 0 HD13 ILE A 75 5.524 -0.446 -4.176 1.00 0.00 H new ATOM 1146 N LEU A 76 10.171 -4.098 -3.309 1.00 0.00 N ATOM 1147 CA LEU A 76 10.162 -5.558 -3.409 1.00 0.00 C ATOM 1148 C LEU A 76 8.992 -6.104 -2.621 1.00 0.00 C ATOM 1149 O LEU A 76 7.967 -6.494 -3.199 1.00 0.00 O ATOM 1150 CB LEU A 76 11.463 -6.193 -2.880 1.00 0.00 C ATOM 1151 CG LEU A 76 12.757 -5.856 -3.634 1.00 0.00 C ATOM 1152 CD1 LEU A 76 12.554 -5.951 -5.134 1.00 0.00 C ATOM 1153 CD2 LEU A 76 13.271 -4.484 -3.239 1.00 0.00 C ATOM 0 H LEU A 76 10.624 -3.731 -2.472 1.00 0.00 H new ATOM 0 HA LEU A 76 10.075 -5.813 -4.465 1.00 0.00 H new ATOM 0 HB2 LEU A 76 11.589 -5.893 -1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 76 11.339 -7.276 -2.886 1.00 0.00 H new ATOM 0 HG LEU A 76 13.511 -6.591 -3.353 1.00 0.00 H new ATOM 0 HD11 LEU A 76 13.486 -5.707 -5.643 1.00 0.00 H new ATOM 0 HD12 LEU A 76 12.251 -6.965 -5.397 1.00 0.00 H new ATOM 0 HD13 LEU A 76 11.778 -5.249 -5.441 1.00 0.00 H new ATOM 0 HD21 LEU A 76 14.188 -4.268 -3.786 1.00 0.00 H new ATOM 0 HD22 LEU A 76 12.520 -3.731 -3.478 1.00 0.00 H new ATOM 0 HD23 LEU A 76 13.474 -4.466 -2.168 1.00 0.00 H new