USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 368 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 23 SER OG : rot 169:sc= 0.00334 USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.00341 USER MOD Single : A 11 GLN : amide:sc= -1.35! K(o=-1.3!,f=-0.0081) USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= 0.945 (180deg=0.607) USER MOD Single : A 16 LYS NZ :NH3+ 174:sc= 1.14 (180deg=0.894) USER MOD Single : A 21 HIS : no HD1:sc= -1.11 K(o=-1.1,f=-0.2) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= -0.0222 (180deg=-0.225) USER MOD Single : A 35 LYS NZ :NH3+ -159:sc= -1.89! (180deg=-2.66!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= -0.467 USER MOD Single : A 42 GLN : amide:sc= -2.28! K(o=-2.3!,f=-0.75) USER MOD Single : A 43 THR OG1 : rot 92:sc= 1.23 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 165:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 165:sc= -0.0515 (180deg=-0.296) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 148 N GLN A 11 56.220 0.439 -2.777 1.00 0.00 N ATOM 149 CA GLN A 11 56.260 0.051 -1.366 1.00 0.00 C ATOM 150 C GLN A 11 55.761 1.168 -0.458 1.00 0.00 C ATOM 151 O GLN A 11 55.090 0.909 0.540 1.00 0.00 O ATOM 152 CB GLN A 11 57.672 -0.370 -0.960 1.00 0.00 C ATOM 153 CG GLN A 11 58.726 0.708 -1.157 1.00 0.00 C ATOM 154 CD GLN A 11 60.122 0.231 -0.824 1.00 0.00 C ATOM 155 OE1 GLN A 11 60.973 1.009 -0.399 1.00 0.00 O ATOM 156 NE2 GLN A 11 60.372 -1.045 -1.019 1.00 0.00 N ATOM 0 HA GLN A 11 55.590 -0.800 -1.246 1.00 0.00 H new ATOM 0 HB2 GLN A 11 57.663 -0.666 0.089 1.00 0.00 H new ATOM 0 HB3 GLN A 11 57.956 -1.250 -1.537 1.00 0.00 H new ATOM 0 HG2 GLN A 11 58.701 1.049 -2.192 1.00 0.00 H new ATOM 0 HG3 GLN A 11 58.482 1.567 -0.532 1.00 0.00 H new ATOM 0 HE21 GLN A 11 59.639 -1.660 -1.373 1.00 0.00 H new ATOM 0 HE22 GLN A 11 61.299 -1.420 -0.816 1.00 0.00 H new ATOM 165 N ASP A 12 56.079 2.412 -0.805 1.00 0.00 N ATOM 166 CA ASP A 12 55.640 3.541 -0.002 1.00 0.00 C ATOM 167 C ASP A 12 54.140 3.701 -0.102 1.00 0.00 C ATOM 168 O ASP A 12 53.470 3.864 0.900 1.00 0.00 O ATOM 169 CB ASP A 12 56.343 4.836 -0.415 1.00 0.00 C ATOM 170 CG ASP A 12 55.956 6.005 0.474 1.00 0.00 C ATOM 171 OD1 ASP A 12 56.537 6.142 1.575 1.00 0.00 O ATOM 172 OD2 ASP A 12 55.070 6.791 0.082 1.00 0.00 O ATOM 0 H ASP A 12 56.632 2.659 -1.626 1.00 0.00 H new ATOM 0 HA ASP A 12 55.909 3.337 1.034 1.00 0.00 H new ATOM 0 HB2 ASP A 12 57.423 4.691 -0.373 1.00 0.00 H new ATOM 0 HB3 ASP A 12 56.093 5.070 -1.450 1.00 0.00 H new ATOM 177 N LEU A 13 53.618 3.615 -1.322 1.00 0.00 N ATOM 178 CA LEU A 13 52.183 3.733 -1.566 1.00 0.00 C ATOM 179 C LEU A 13 51.425 2.675 -0.766 1.00 0.00 C ATOM 180 O LEU A 13 50.415 2.973 -0.128 1.00 0.00 O ATOM 181 CB LEU A 13 51.893 3.600 -3.080 1.00 0.00 C ATOM 182 CG LEU A 13 50.462 3.937 -3.555 1.00 0.00 C ATOM 183 CD1 LEU A 13 50.466 4.248 -5.043 1.00 0.00 C ATOM 184 CD2 LEU A 13 49.500 2.786 -3.276 1.00 0.00 C ATOM 0 H LEU A 13 54.173 3.463 -2.164 1.00 0.00 H new ATOM 0 HA LEU A 13 51.841 4.715 -1.237 1.00 0.00 H new ATOM 0 HB2 LEU A 13 52.588 4.247 -3.616 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.116 2.576 -3.378 1.00 0.00 H new ATOM 0 HG LEU A 13 50.122 4.811 -2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 13 49.453 4.484 -5.368 1.00 0.00 H new ATOM 0 HD12 LEU A 13 51.117 5.101 -5.235 1.00 0.00 H new ATOM 0 HD13 LEU A 13 50.831 3.382 -5.595 1.00 0.00 H new ATOM 0 HD21 LEU A 13 48.502 3.054 -3.622 1.00 0.00 H new ATOM 0 HD22 LEU A 13 49.838 1.893 -3.802 1.00 0.00 H new ATOM 0 HD23 LEU A 13 49.472 2.587 -2.205 1.00 0.00 H new ATOM 196 N ARG A 14 51.930 1.444 -0.793 1.00 0.00 N ATOM 197 CA ARG A 14 51.315 0.349 -0.052 1.00 0.00 C ATOM 198 C ARG A 14 51.371 0.632 1.446 1.00 0.00 C ATOM 199 O ARG A 14 50.378 0.495 2.152 1.00 0.00 O ATOM 200 CB ARG A 14 52.018 -0.972 -0.369 1.00 0.00 C ATOM 201 CG ARG A 14 51.397 -2.181 0.317 1.00 0.00 C ATOM 202 CD ARG A 14 52.154 -3.454 -0.020 1.00 0.00 C ATOM 203 NE ARG A 14 53.548 -3.394 0.419 1.00 0.00 N ATOM 204 CZ ARG A 14 54.600 -3.753 -0.328 1.00 0.00 C ATOM 205 NH1 ARG A 14 54.425 -4.194 -1.571 1.00 0.00 N ATOM 206 NH2 ARG A 14 55.827 -3.667 0.171 1.00 0.00 N ATOM 0 H ARG A 14 52.763 1.181 -1.320 1.00 0.00 H new ATOM 0 HA ARG A 14 50.271 0.266 -0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 14 52.003 -1.131 -1.447 1.00 0.00 H new ATOM 0 HB3 ARG A 14 53.064 -0.896 -0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 14 51.397 -2.030 1.396 1.00 0.00 H new ATOM 0 HG3 ARG A 14 50.356 -2.282 0.010 1.00 0.00 H new ATOM 0 HD2 ARG A 14 51.662 -4.304 0.452 1.00 0.00 H new ATOM 0 HD3 ARG A 14 52.120 -3.622 -1.096 1.00 0.00 H new ATOM 0 HE ARG A 14 53.732 -3.054 1.363 1.00 0.00 H new ATOM 0 HH11 ARG A 14 53.485 -4.260 -1.961 1.00 0.00 H new ATOM 0 HH12 ARG A 14 55.231 -4.466 -2.134 1.00 0.00 H new ATOM 0 HH21 ARG A 14 55.968 -3.328 1.123 1.00 0.00 H new ATOM 0 HH22 ARG A 14 56.629 -3.940 -0.397 1.00 0.00 H new ATOM 220 N LYS A 15 52.539 1.041 1.912 1.00 0.00 N ATOM 221 CA LYS A 15 52.741 1.388 3.310 1.00 0.00 C ATOM 222 C LYS A 15 51.768 2.493 3.733 1.00 0.00 C ATOM 223 O LYS A 15 51.145 2.418 4.795 1.00 0.00 O ATOM 224 CB LYS A 15 54.180 1.857 3.508 1.00 0.00 C ATOM 225 CG LYS A 15 54.503 2.370 4.904 1.00 0.00 C ATOM 226 CD LYS A 15 55.867 3.049 4.937 1.00 0.00 C ATOM 227 CE LYS A 15 55.888 4.287 4.045 1.00 0.00 C ATOM 228 NZ LYS A 15 57.214 4.946 4.017 1.00 0.00 N ATOM 0 H LYS A 15 53.373 1.142 1.334 1.00 0.00 H new ATOM 0 HA LYS A 15 52.553 0.510 3.927 1.00 0.00 H new ATOM 0 HB2 LYS A 15 54.851 1.030 3.277 1.00 0.00 H new ATOM 0 HB3 LYS A 15 54.391 2.648 2.789 1.00 0.00 H new ATOM 0 HG2 LYS A 15 53.735 3.075 5.223 1.00 0.00 H new ATOM 0 HG3 LYS A 15 54.489 1.541 5.612 1.00 0.00 H new ATOM 0 HD2 LYS A 15 56.111 3.331 5.961 1.00 0.00 H new ATOM 0 HD3 LYS A 15 56.634 2.347 4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 15 55.605 4.005 3.031 1.00 0.00 H new ATOM 0 HE3 LYS A 15 55.141 4.997 4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 57.297 5.523 3.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 57.316 5.556 4.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 57.961 4.223 4.023 1.00 0.00 H new ATOM 242 N LYS A 16 51.639 3.507 2.880 1.00 0.00 N ATOM 243 CA LYS A 16 50.768 4.642 3.143 1.00 0.00 C ATOM 244 C LYS A 16 49.311 4.221 3.223 1.00 0.00 C ATOM 245 O LYS A 16 48.651 4.492 4.211 1.00 0.00 O ATOM 246 CB LYS A 16 50.937 5.727 2.070 1.00 0.00 C ATOM 247 CG LYS A 16 52.325 6.349 2.023 1.00 0.00 C ATOM 248 CD LYS A 16 52.638 7.130 3.287 1.00 0.00 C ATOM 249 CE LYS A 16 54.083 7.609 3.299 1.00 0.00 C ATOM 250 NZ LYS A 16 54.422 8.408 2.094 1.00 0.00 N ATOM 0 H LYS A 16 52.135 3.562 1.991 1.00 0.00 H new ATOM 0 HA LYS A 16 51.061 5.052 4.110 1.00 0.00 H new ATOM 0 HB2 LYS A 16 50.712 5.296 1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 16 50.204 6.514 2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 16 53.070 5.565 1.887 1.00 0.00 H new ATOM 0 HG3 LYS A 16 52.397 7.011 1.160 1.00 0.00 H new ATOM 0 HD2 LYS A 16 51.968 7.987 3.363 1.00 0.00 H new ATOM 0 HD3 LYS A 16 52.453 6.503 4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 16 54.257 8.210 4.191 1.00 0.00 H new ATOM 0 HE3 LYS A 16 54.748 6.748 3.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.381 8.797 2.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.381 7.800 1.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 53.742 9.188 1.992 1.00 0.00 H new ATOM 264 N ILE A 17 48.814 3.547 2.190 1.00 0.00 N ATOM 265 CA ILE A 17 47.409 3.153 2.159 1.00 0.00 C ATOM 266 C ILE A 17 47.034 2.290 3.377 1.00 0.00 C ATOM 267 O ILE A 17 45.976 2.485 3.980 1.00 0.00 O ATOM 268 CB ILE A 17 47.012 2.449 0.822 1.00 0.00 C ATOM 269 CG1 ILE A 17 45.500 2.208 0.765 1.00 0.00 C ATOM 270 CG2 ILE A 17 47.769 1.143 0.636 1.00 0.00 C ATOM 271 CD1 ILE A 17 45.016 1.684 -0.571 1.00 0.00 C ATOM 0 H ILE A 17 49.355 3.265 1.373 1.00 0.00 H new ATOM 0 HA ILE A 17 46.831 4.075 2.213 1.00 0.00 H new ATOM 0 HB ILE A 17 47.288 3.114 0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 17 45.225 1.498 1.545 1.00 0.00 H new ATOM 0 HG13 ILE A 17 44.984 3.142 0.987 1.00 0.00 H new ATOM 0 HG21 ILE A 17 47.469 0.679 -0.304 1.00 0.00 H new ATOM 0 HG22 ILE A 17 48.840 1.343 0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 17 47.541 0.469 1.462 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.936 1.538 -0.535 1.00 0.00 H new ATOM 0 HD12 ILE A 17 45.259 2.403 -1.353 1.00 0.00 H new ATOM 0 HD13 ILE A 17 45.504 0.734 -0.787 1.00 0.00 H new ATOM 283 N VAL A 18 47.921 1.372 3.760 1.00 0.00 N ATOM 284 CA VAL A 18 47.686 0.530 4.929 1.00 0.00 C ATOM 285 C VAL A 18 47.663 1.382 6.196 1.00 0.00 C ATOM 286 O VAL A 18 46.761 1.254 7.033 1.00 0.00 O ATOM 287 CB VAL A 18 48.773 -0.568 5.071 1.00 0.00 C ATOM 288 CG1 VAL A 18 48.553 -1.389 6.335 1.00 0.00 C ATOM 289 CG2 VAL A 18 48.784 -1.471 3.849 1.00 0.00 C ATOM 0 H VAL A 18 48.803 1.194 3.280 1.00 0.00 H new ATOM 0 HA VAL A 18 46.721 0.043 4.792 1.00 0.00 H new ATOM 0 HB VAL A 18 49.742 -0.076 5.147 1.00 0.00 H new ATOM 0 HG11 VAL A 18 49.327 -2.152 6.413 1.00 0.00 H new ATOM 0 HG12 VAL A 18 48.599 -0.735 7.206 1.00 0.00 H new ATOM 0 HG13 VAL A 18 47.575 -1.868 6.292 1.00 0.00 H new ATOM 0 HG21 VAL A 18 49.553 -2.234 3.968 1.00 0.00 H new ATOM 0 HG22 VAL A 18 47.811 -1.950 3.742 1.00 0.00 H new ATOM 0 HG23 VAL A 18 48.996 -0.877 2.960 1.00 0.00 H new ATOM 299 N ASP A 19 48.641 2.275 6.310 1.00 0.00 N ATOM 300 CA ASP A 19 48.762 3.155 7.468 1.00 0.00 C ATOM 301 C ASP A 19 47.555 4.081 7.576 1.00 0.00 C ATOM 302 O ASP A 19 47.044 4.319 8.665 1.00 0.00 O ATOM 303 CB ASP A 19 50.052 3.979 7.380 1.00 0.00 C ATOM 304 CG ASP A 19 50.296 4.822 8.615 1.00 0.00 C ATOM 305 OD1 ASP A 19 50.870 4.295 9.596 1.00 0.00 O ATOM 306 OD2 ASP A 19 49.921 6.009 8.613 1.00 0.00 O ATOM 0 H ASP A 19 49.368 2.409 5.607 1.00 0.00 H new ATOM 0 HA ASP A 19 48.800 2.534 8.363 1.00 0.00 H new ATOM 0 HB2 ASP A 19 50.897 3.307 7.232 1.00 0.00 H new ATOM 0 HB3 ASP A 19 50.004 4.629 6.506 1.00 0.00 H new ATOM 311 N LEU A 20 47.099 4.585 6.436 1.00 0.00 N ATOM 312 CA LEU A 20 45.937 5.466 6.385 1.00 0.00 C ATOM 313 C LEU A 20 44.673 4.737 6.836 1.00 0.00 C ATOM 314 O LEU A 20 43.826 5.316 7.523 1.00 0.00 O ATOM 315 CB LEU A 20 45.751 6.051 4.975 1.00 0.00 C ATOM 316 CG LEU A 20 46.444 7.403 4.689 1.00 0.00 C ATOM 317 CD1 LEU A 20 45.844 8.506 5.538 1.00 0.00 C ATOM 318 CD2 LEU A 20 47.946 7.320 4.919 1.00 0.00 C ATOM 0 H LEU A 20 47.520 4.397 5.526 1.00 0.00 H new ATOM 0 HA LEU A 20 46.116 6.290 7.075 1.00 0.00 H new ATOM 0 HB2 LEU A 20 46.117 5.321 4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 20 44.683 6.171 4.794 1.00 0.00 H new ATOM 0 HG LEU A 20 46.276 7.639 3.638 1.00 0.00 H new ATOM 0 HD11 LEU A 20 46.347 9.448 5.320 1.00 0.00 H new ATOM 0 HD12 LEU A 20 44.782 8.602 5.313 1.00 0.00 H new ATOM 0 HD13 LEU A 20 45.971 8.263 6.593 1.00 0.00 H new ATOM 0 HD21 LEU A 20 48.400 8.288 4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 20 48.141 7.046 5.956 1.00 0.00 H new ATOM 0 HD23 LEU A 20 48.374 6.567 4.258 1.00 0.00 H new ATOM 330 N HIS A 21 44.550 3.464 6.458 1.00 0.00 N ATOM 331 CA HIS A 21 43.408 2.655 6.888 1.00 0.00 C ATOM 332 C HIS A 21 43.419 2.497 8.394 1.00 0.00 C ATOM 333 O HIS A 21 42.425 2.760 9.067 1.00 0.00 O ATOM 334 CB HIS A 21 43.410 1.267 6.225 1.00 0.00 C ATOM 335 CG HIS A 21 42.888 1.260 4.819 1.00 0.00 C ATOM 336 ND1 HIS A 21 41.598 1.618 4.495 1.00 0.00 N ATOM 337 CD2 HIS A 21 43.489 0.939 3.651 1.00 0.00 C ATOM 338 CE1 HIS A 21 41.429 1.524 3.194 1.00 0.00 C ATOM 339 NE2 HIS A 21 42.560 1.113 2.655 1.00 0.00 N ATOM 0 H HIS A 21 45.218 2.975 5.862 1.00 0.00 H new ATOM 0 HA HIS A 21 42.502 3.177 6.578 1.00 0.00 H new ATOM 0 HB2 HIS A 21 44.428 0.877 6.225 1.00 0.00 H new ATOM 0 HB3 HIS A 21 42.808 0.587 6.828 1.00 0.00 H new ATOM 0 HD2 HIS A 21 44.509 0.608 3.525 1.00 0.00 H new ATOM 0 HE1 HIS A 21 40.518 1.746 2.658 1.00 0.00 H new ATOM 0 HE2 HIS A 21 42.719 0.951 1.661 1.00 0.00 H new ATOM 347 N LYS A 22 44.566 2.099 8.918 1.00 0.00 N ATOM 348 CA LYS A 22 44.731 1.886 10.346 1.00 0.00 C ATOM 349 C LYS A 22 44.698 3.205 11.118 1.00 0.00 C ATOM 350 O LYS A 22 44.529 3.218 12.337 1.00 0.00 O ATOM 351 CB LYS A 22 46.023 1.123 10.612 1.00 0.00 C ATOM 352 CG LYS A 22 46.018 -0.281 10.019 1.00 0.00 C ATOM 353 CD LYS A 22 47.368 -0.960 10.154 1.00 0.00 C ATOM 354 CE LYS A 22 47.796 -1.079 11.609 1.00 0.00 C ATOM 355 NZ LYS A 22 49.103 -1.765 11.749 1.00 0.00 N ATOM 0 H LYS A 22 45.405 1.915 8.369 1.00 0.00 H new ATOM 0 HA LYS A 22 43.893 1.288 10.703 1.00 0.00 H new ATOM 0 HB2 LYS A 22 46.861 1.683 10.198 1.00 0.00 H new ATOM 0 HB3 LYS A 22 46.184 1.057 11.688 1.00 0.00 H new ATOM 0 HG2 LYS A 22 45.258 -0.883 10.518 1.00 0.00 H new ATOM 0 HG3 LYS A 22 45.742 -0.229 8.966 1.00 0.00 H new ATOM 0 HD2 LYS A 22 47.322 -1.953 9.706 1.00 0.00 H new ATOM 0 HD3 LYS A 22 48.117 -0.394 9.600 1.00 0.00 H new ATOM 0 HE2 LYS A 22 47.859 -0.085 12.051 1.00 0.00 H new ATOM 0 HE3 LYS A 22 47.037 -1.628 12.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 49.357 -1.825 12.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 49.036 -2.723 11.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 49.833 -1.228 11.239 1.00 0.00 H new ATOM 369 N SER A 23 44.875 4.308 10.406 1.00 0.00 N ATOM 370 CA SER A 23 44.769 5.624 11.005 1.00 0.00 C ATOM 371 C SER A 23 43.320 5.890 11.378 1.00 0.00 C ATOM 372 O SER A 23 43.025 6.390 12.465 1.00 0.00 O ATOM 373 CB SER A 23 45.275 6.703 10.032 1.00 0.00 C ATOM 374 OG SER A 23 45.094 8.011 10.562 1.00 0.00 O ATOM 0 H SER A 23 45.093 4.314 9.410 1.00 0.00 H new ATOM 0 HA SER A 23 45.387 5.659 11.902 1.00 0.00 H new ATOM 0 HB2 SER A 23 46.332 6.538 9.822 1.00 0.00 H new ATOM 0 HB3 SER A 23 44.744 6.617 9.084 1.00 0.00 H new ATOM 0 HG SER A 23 45.579 8.658 10.009 1.00 0.00 H new ATOM 380 N GLY A 24 42.415 5.543 10.465 1.00 0.00 N ATOM 381 CA GLY A 24 40.999 5.718 10.706 1.00 0.00 C ATOM 382 C GLY A 24 40.549 7.156 10.543 1.00 0.00 C ATOM 383 O GLY A 24 39.740 7.466 9.669 1.00 0.00 O ATOM 0 H GLY A 24 42.644 5.141 9.556 1.00 0.00 H new ATOM 0 HA2 GLY A 24 40.437 5.086 10.018 1.00 0.00 H new ATOM 0 HA3 GLY A 24 40.762 5.380 11.715 1.00 0.00 H new ATOM 387 N SER A 25 41.088 8.032 11.370 1.00 0.00 N ATOM 388 CA SER A 25 40.726 9.437 11.358 1.00 0.00 C ATOM 389 C SER A 25 41.154 10.110 10.045 1.00 0.00 C ATOM 390 O SER A 25 40.557 11.099 9.624 1.00 0.00 O ATOM 391 CB SER A 25 41.364 10.149 12.561 1.00 0.00 C ATOM 392 OG SER A 25 40.814 11.444 12.750 1.00 0.00 O ATOM 0 H SER A 25 41.790 7.789 12.070 1.00 0.00 H new ATOM 0 HA SER A 25 39.641 9.514 11.431 1.00 0.00 H new ATOM 0 HB2 SER A 25 41.212 9.553 13.461 1.00 0.00 H new ATOM 0 HB3 SER A 25 42.441 10.228 12.409 1.00 0.00 H new ATOM 0 HG SER A 25 41.239 11.870 13.523 1.00 0.00 H new ATOM 398 N SER A 26 42.169 9.558 9.397 1.00 0.00 N ATOM 399 CA SER A 26 42.680 10.126 8.160 1.00 0.00 C ATOM 400 C SER A 26 42.187 9.343 6.933 1.00 0.00 C ATOM 401 O SER A 26 42.687 9.529 5.821 1.00 0.00 O ATOM 402 CB SER A 26 44.204 10.143 8.200 1.00 0.00 C ATOM 403 OG SER A 26 44.669 10.759 9.392 1.00 0.00 O ATOM 0 H SER A 26 42.655 8.717 9.708 1.00 0.00 H new ATOM 0 HA SER A 26 42.305 11.145 8.070 1.00 0.00 H new ATOM 0 HB2 SER A 26 44.586 9.124 8.139 1.00 0.00 H new ATOM 0 HB3 SER A 26 44.589 10.680 7.333 1.00 0.00 H new ATOM 0 HG SER A 26 45.649 10.759 9.400 1.00 0.00 H new ATOM 409 N LEU A 27 41.189 8.483 7.137 1.00 0.00 N ATOM 410 CA LEU A 27 40.645 7.666 6.051 1.00 0.00 C ATOM 411 C LEU A 27 39.949 8.536 5.003 1.00 0.00 C ATOM 412 O LEU A 27 39.967 8.229 3.807 1.00 0.00 O ATOM 413 CB LEU A 27 39.668 6.622 6.604 1.00 0.00 C ATOM 414 CG LEU A 27 39.075 5.652 5.577 1.00 0.00 C ATOM 415 CD1 LEU A 27 40.167 4.801 4.945 1.00 0.00 C ATOM 416 CD2 LEU A 27 38.018 4.772 6.225 1.00 0.00 C ATOM 0 H LEU A 27 40.742 8.334 8.041 1.00 0.00 H new ATOM 0 HA LEU A 27 41.477 7.152 5.569 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.182 6.041 7.370 1.00 0.00 H new ATOM 0 HB3 LEU A 27 38.848 7.145 7.097 1.00 0.00 H new ATOM 0 HG LEU A 27 38.601 6.236 4.788 1.00 0.00 H new ATOM 0 HD11 LEU A 27 39.723 4.120 4.219 1.00 0.00 H new ATOM 0 HD12 LEU A 27 40.887 5.447 4.443 1.00 0.00 H new ATOM 0 HD13 LEU A 27 40.674 4.226 5.720 1.00 0.00 H new ATOM 0 HD21 LEU A 27 37.607 4.089 5.481 1.00 0.00 H new ATOM 0 HD22 LEU A 27 38.469 4.198 7.035 1.00 0.00 H new ATOM 0 HD23 LEU A 27 37.219 5.397 6.624 1.00 0.00 H new ATOM 428 N GLY A 28 39.356 9.629 5.454 1.00 0.00 N ATOM 429 CA GLY A 28 38.669 10.519 4.547 1.00 0.00 C ATOM 430 C GLY A 28 39.634 11.279 3.665 1.00 0.00 C ATOM 431 O GLY A 28 39.319 11.595 2.518 1.00 0.00 O ATOM 0 H GLY A 28 39.339 9.915 6.433 1.00 0.00 H new ATOM 0 HA2 GLY A 28 37.983 9.945 3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 28 38.066 11.225 5.118 1.00 0.00 H new ATOM 435 N ALA A 29 40.813 11.553 4.200 1.00 0.00 N ATOM 436 CA ALA A 29 41.845 12.284 3.482 1.00 0.00 C ATOM 437 C ALA A 29 42.362 11.486 2.288 1.00 0.00 C ATOM 438 O ALA A 29 42.402 11.990 1.161 1.00 0.00 O ATOM 439 CB ALA A 29 42.989 12.629 4.422 1.00 0.00 C ATOM 0 H ALA A 29 41.082 11.275 5.144 1.00 0.00 H new ATOM 0 HA ALA A 29 41.405 13.206 3.101 1.00 0.00 H new ATOM 0 HB1 ALA A 29 43.757 13.176 3.875 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.615 13.247 5.239 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.416 11.712 4.827 1.00 0.00 H new ATOM 445 N ILE A 30 42.744 10.235 2.529 1.00 0.00 N ATOM 446 CA ILE A 30 43.275 9.387 1.467 1.00 0.00 C ATOM 447 C ILE A 30 42.223 9.121 0.385 1.00 0.00 C ATOM 448 O ILE A 30 42.537 9.097 -0.807 1.00 0.00 O ATOM 449 CB ILE A 30 43.840 8.041 2.015 1.00 0.00 C ATOM 450 CG1 ILE A 30 44.393 7.180 0.869 1.00 0.00 C ATOM 451 CG2 ILE A 30 42.782 7.279 2.804 1.00 0.00 C ATOM 452 CD1 ILE A 30 45.009 5.875 1.322 1.00 0.00 C ATOM 0 H ILE A 30 42.696 9.788 3.445 1.00 0.00 H new ATOM 0 HA ILE A 30 44.103 9.935 1.018 1.00 0.00 H new ATOM 0 HB ILE A 30 44.659 8.273 2.696 1.00 0.00 H new ATOM 0 HG12 ILE A 30 43.587 6.965 0.168 1.00 0.00 H new ATOM 0 HG13 ILE A 30 45.143 7.755 0.326 1.00 0.00 H new ATOM 0 HG21 ILE A 30 43.206 6.345 3.173 1.00 0.00 H new ATOM 0 HG22 ILE A 30 42.450 7.885 3.647 1.00 0.00 H new ATOM 0 HG23 ILE A 30 41.932 7.061 2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 30 45.376 5.325 0.455 1.00 0.00 H new ATOM 0 HD12 ILE A 30 45.838 6.080 1.999 1.00 0.00 H new ATOM 0 HD13 ILE A 30 44.258 5.278 1.839 1.00 0.00 H new ATOM 464 N SER A 31 40.977 8.958 0.796 1.00 0.00 N ATOM 465 CA SER A 31 39.902 8.688 -0.141 1.00 0.00 C ATOM 466 C SER A 31 39.565 9.935 -0.963 1.00 0.00 C ATOM 467 O SER A 31 39.093 9.838 -2.096 1.00 0.00 O ATOM 468 CB SER A 31 38.660 8.183 0.604 1.00 0.00 C ATOM 469 OG SER A 31 37.637 7.802 -0.300 1.00 0.00 O ATOM 0 H SER A 31 40.686 9.008 1.772 1.00 0.00 H new ATOM 0 HA SER A 31 40.237 7.911 -0.829 1.00 0.00 H new ATOM 0 HB2 SER A 31 38.930 7.333 1.231 1.00 0.00 H new ATOM 0 HB3 SER A 31 38.289 8.964 1.268 1.00 0.00 H new ATOM 0 HG SER A 31 36.858 7.483 0.203 1.00 0.00 H new ATOM 475 N LYS A 32 39.830 11.102 -0.398 1.00 0.00 N ATOM 476 CA LYS A 32 39.532 12.358 -1.064 1.00 0.00 C ATOM 477 C LYS A 32 40.620 12.723 -2.076 1.00 0.00 C ATOM 478 O LYS A 32 40.326 13.202 -3.175 1.00 0.00 O ATOM 479 CB LYS A 32 39.368 13.480 -0.032 1.00 0.00 C ATOM 480 CG LYS A 32 38.911 14.807 -0.616 1.00 0.00 C ATOM 481 CD LYS A 32 37.522 14.702 -1.227 1.00 0.00 C ATOM 482 CE LYS A 32 37.072 16.028 -1.817 1.00 0.00 C ATOM 483 NZ LYS A 32 37.960 16.477 -2.921 1.00 0.00 N ATOM 0 H LYS A 32 40.253 11.205 0.525 1.00 0.00 H new ATOM 0 HA LYS A 32 38.595 12.236 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.648 13.161 0.722 1.00 0.00 H new ATOM 0 HB3 LYS A 32 40.319 13.630 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 32 38.909 15.567 0.165 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.620 15.134 -1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 32 37.522 13.938 -2.004 1.00 0.00 H new ATOM 0 HD3 LYS A 32 36.811 14.382 -0.465 1.00 0.00 H new ATOM 0 HE2 LYS A 32 36.052 15.932 -2.189 1.00 0.00 H new ATOM 0 HE3 LYS A 32 37.056 16.786 -1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 37.505 17.257 -3.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 38.865 16.804 -2.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 38.132 15.685 -3.572 1.00 0.00 H new ATOM 497 N ARG A 33 41.872 12.498 -1.710 1.00 0.00 N ATOM 498 CA ARG A 33 42.973 12.846 -2.592 1.00 0.00 C ATOM 499 C ARG A 33 43.332 11.706 -3.547 1.00 0.00 C ATOM 500 O ARG A 33 43.365 11.900 -4.762 1.00 0.00 O ATOM 501 CB ARG A 33 44.205 13.289 -1.794 1.00 0.00 C ATOM 502 CG ARG A 33 45.399 13.661 -2.669 1.00 0.00 C ATOM 503 CD ARG A 33 45.020 14.714 -3.705 1.00 0.00 C ATOM 504 NE ARG A 33 46.116 15.001 -4.624 1.00 0.00 N ATOM 505 CZ ARG A 33 45.981 15.120 -5.949 1.00 0.00 C ATOM 506 NH1 ARG A 33 44.790 14.965 -6.522 1.00 0.00 N ATOM 507 NH2 ARG A 33 47.039 15.392 -6.700 1.00 0.00 N ATOM 0 H ARG A 33 42.148 12.082 -0.821 1.00 0.00 H new ATOM 0 HA ARG A 33 42.635 13.686 -3.199 1.00 0.00 H new ATOM 0 HB2 ARG A 33 43.938 14.146 -1.175 1.00 0.00 H new ATOM 0 HB3 ARG A 33 44.497 12.486 -1.117 1.00 0.00 H new ATOM 0 HG2 ARG A 33 46.208 14.038 -2.043 1.00 0.00 H new ATOM 0 HG3 ARG A 33 45.775 12.771 -3.173 1.00 0.00 H new ATOM 0 HD2 ARG A 33 44.154 14.370 -4.271 1.00 0.00 H new ATOM 0 HD3 ARG A 33 44.724 15.632 -3.197 1.00 0.00 H new ATOM 0 HE ARG A 33 47.049 15.119 -4.229 1.00 0.00 H new ATOM 0 HH11 ARG A 33 43.972 14.754 -5.950 1.00 0.00 H new ATOM 0 HH12 ARG A 33 44.695 15.057 -7.533 1.00 0.00 H new ATOM 0 HH21 ARG A 33 47.955 15.510 -6.267 1.00 0.00 H new ATOM 0 HH22 ARG A 33 46.937 15.483 -7.711 1.00 0.00 H new ATOM 521 N LEU A 34 43.581 10.527 -3.007 1.00 0.00 N ATOM 522 CA LEU A 34 43.991 9.395 -3.826 1.00 0.00 C ATOM 523 C LEU A 34 42.803 8.793 -4.550 1.00 0.00 C ATOM 524 O LEU A 34 42.928 8.342 -5.687 1.00 0.00 O ATOM 525 CB LEU A 34 44.711 8.319 -2.987 1.00 0.00 C ATOM 526 CG LEU A 34 46.144 8.651 -2.514 1.00 0.00 C ATOM 527 CD1 LEU A 34 47.041 8.997 -3.693 1.00 0.00 C ATOM 528 CD2 LEU A 34 46.146 9.777 -1.485 1.00 0.00 C ATOM 0 H LEU A 34 43.508 10.326 -2.010 1.00 0.00 H new ATOM 0 HA LEU A 34 44.697 9.769 -4.567 1.00 0.00 H new ATOM 0 HB2 LEU A 34 44.102 8.110 -2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 34 44.750 7.401 -3.573 1.00 0.00 H new ATOM 0 HG LEU A 34 46.544 7.759 -2.031 1.00 0.00 H new ATOM 0 HD11 LEU A 34 48.044 9.227 -3.332 1.00 0.00 H new ATOM 0 HD12 LEU A 34 47.087 8.149 -4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 34 46.636 9.864 -4.216 1.00 0.00 H new ATOM 0 HD21 LEU A 34 47.170 9.984 -1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 34 45.712 10.674 -1.927 1.00 0.00 H new ATOM 0 HD23 LEU A 34 45.557 9.478 -0.618 1.00 0.00 H new ATOM 540 N LYS A 35 41.648 8.808 -3.884 1.00 0.00 N ATOM 541 CA LYS A 35 40.406 8.280 -4.452 1.00 0.00 C ATOM 542 C LYS A 35 40.578 6.834 -4.900 1.00 0.00 C ATOM 543 O LYS A 35 40.226 6.474 -6.027 1.00 0.00 O ATOM 544 CB LYS A 35 39.931 9.147 -5.624 1.00 0.00 C ATOM 545 CG LYS A 35 39.733 10.616 -5.272 1.00 0.00 C ATOM 546 CD LYS A 35 39.099 11.396 -6.418 1.00 0.00 C ATOM 547 CE LYS A 35 37.574 11.255 -6.444 1.00 0.00 C ATOM 548 NZ LYS A 35 37.121 9.847 -6.622 1.00 0.00 N ATOM 0 H LYS A 35 41.546 9.184 -2.941 1.00 0.00 H new ATOM 0 HA LYS A 35 39.647 8.307 -3.670 1.00 0.00 H new ATOM 0 HB2 LYS A 35 40.657 9.073 -6.434 1.00 0.00 H new ATOM 0 HB3 LYS A 35 38.991 8.745 -6.001 1.00 0.00 H new ATOM 0 HG2 LYS A 35 39.102 10.695 -4.387 1.00 0.00 H new ATOM 0 HG3 LYS A 35 40.695 11.061 -5.019 1.00 0.00 H new ATOM 0 HD2 LYS A 35 39.363 12.450 -6.327 1.00 0.00 H new ATOM 0 HD3 LYS A 35 39.510 11.045 -7.365 1.00 0.00 H new ATOM 0 HE2 LYS A 35 37.163 11.648 -5.514 1.00 0.00 H new ATOM 0 HE3 LYS A 35 37.172 11.865 -7.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 36.146 9.839 -6.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 37.745 9.365 -7.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 37.156 9.353 -5.708 1.00 0.00 H new ATOM 562 N VAL A 36 41.126 6.017 -4.018 1.00 0.00 N ATOM 563 CA VAL A 36 41.355 4.610 -4.312 1.00 0.00 C ATOM 564 C VAL A 36 40.038 3.876 -4.608 1.00 0.00 C ATOM 565 O VAL A 36 39.045 4.050 -3.890 1.00 0.00 O ATOM 566 CB VAL A 36 42.112 3.902 -3.159 1.00 0.00 C ATOM 567 CG1 VAL A 36 43.553 4.384 -3.102 1.00 0.00 C ATOM 568 CG2 VAL A 36 41.421 4.146 -1.821 1.00 0.00 C ATOM 0 H VAL A 36 41.423 6.305 -3.086 1.00 0.00 H new ATOM 0 HA VAL A 36 41.979 4.572 -5.205 1.00 0.00 H new ATOM 0 HB VAL A 36 42.105 2.830 -3.355 1.00 0.00 H new ATOM 0 HG11 VAL A 36 44.074 3.879 -2.288 1.00 0.00 H new ATOM 0 HG12 VAL A 36 44.050 4.158 -4.046 1.00 0.00 H new ATOM 0 HG13 VAL A 36 43.570 5.460 -2.931 1.00 0.00 H new ATOM 0 HG21 VAL A 36 41.972 3.639 -1.029 1.00 0.00 H new ATOM 0 HG22 VAL A 36 41.393 5.216 -1.616 1.00 0.00 H new ATOM 0 HG23 VAL A 36 40.403 3.758 -1.861 1.00 0.00 H new ATOM 578 N PRO A 37 40.012 3.066 -5.693 1.00 0.00 N ATOM 579 CA PRO A 37 38.818 2.309 -6.097 1.00 0.00 C ATOM 580 C PRO A 37 38.289 1.425 -4.971 1.00 0.00 C ATOM 581 O PRO A 37 39.063 0.764 -4.275 1.00 0.00 O ATOM 582 CB PRO A 37 39.312 1.451 -7.264 1.00 0.00 C ATOM 583 CG PRO A 37 40.492 2.183 -7.796 1.00 0.00 C ATOM 584 CD PRO A 37 41.142 2.833 -6.611 1.00 0.00 C ATOM 0 HA PRO A 37 37.989 2.966 -6.360 1.00 0.00 H new ATOM 0 HB2 PRO A 37 39.584 0.449 -6.932 1.00 0.00 H new ATOM 0 HB3 PRO A 37 38.541 1.336 -8.026 1.00 0.00 H new ATOM 0 HG2 PRO A 37 41.182 1.502 -8.295 1.00 0.00 H new ATOM 0 HG3 PRO A 37 40.190 2.927 -8.533 1.00 0.00 H new ATOM 0 HD2 PRO A 37 41.899 2.189 -6.163 1.00 0.00 H new ATOM 0 HD3 PRO A 37 41.638 3.765 -6.884 1.00 0.00 H new ATOM 592 N ARG A 38 36.971 1.399 -4.819 1.00 0.00 N ATOM 593 CA ARG A 38 36.323 0.669 -3.730 1.00 0.00 C ATOM 594 C ARG A 38 36.681 -0.817 -3.745 1.00 0.00 C ATOM 595 O ARG A 38 37.033 -1.388 -2.708 1.00 0.00 O ATOM 596 CB ARG A 38 34.806 0.846 -3.795 1.00 0.00 C ATOM 597 CG ARG A 38 34.095 0.496 -2.497 1.00 0.00 C ATOM 598 CD ARG A 38 34.556 1.407 -1.371 1.00 0.00 C ATOM 599 NE ARG A 38 33.857 1.152 -0.117 1.00 0.00 N ATOM 600 CZ ARG A 38 33.778 2.039 0.877 1.00 0.00 C ATOM 601 NH1 ARG A 38 34.356 3.231 0.755 1.00 0.00 N ATOM 602 NH2 ARG A 38 33.128 1.736 1.992 1.00 0.00 N ATOM 0 H ARG A 38 36.322 1.880 -5.442 1.00 0.00 H new ATOM 0 HA ARG A 38 36.693 1.088 -2.794 1.00 0.00 H new ATOM 0 HB2 ARG A 38 34.580 1.880 -4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 38 34.410 0.222 -4.596 1.00 0.00 H new ATOM 0 HG2 ARG A 38 33.017 0.590 -2.630 1.00 0.00 H new ATOM 0 HG3 ARG A 38 34.294 -0.543 -2.236 1.00 0.00 H new ATOM 0 HD2 ARG A 38 35.627 1.275 -1.218 1.00 0.00 H new ATOM 0 HD3 ARG A 38 34.401 2.446 -1.663 1.00 0.00 H new ATOM 0 HE ARG A 38 33.404 0.247 0.007 1.00 0.00 H new ATOM 0 HH11 ARG A 38 34.860 3.468 -0.099 1.00 0.00 H new ATOM 0 HH12 ARG A 38 34.295 3.908 1.516 1.00 0.00 H new ATOM 0 HH21 ARG A 38 32.686 0.822 2.092 1.00 0.00 H new ATOM 0 HH22 ARG A 38 33.070 2.417 2.749 1.00 0.00 H new ATOM 616 N SER A 39 36.596 -1.437 -4.911 1.00 0.00 N ATOM 617 CA SER A 39 36.922 -2.848 -5.049 1.00 0.00 C ATOM 618 C SER A 39 38.392 -3.100 -4.713 1.00 0.00 C ATOM 619 O SER A 39 38.750 -4.152 -4.175 1.00 0.00 O ATOM 620 CB SER A 39 36.614 -3.321 -6.465 1.00 0.00 C ATOM 621 OG SER A 39 35.248 -3.104 -6.790 1.00 0.00 O ATOM 0 H SER A 39 36.304 -0.985 -5.777 1.00 0.00 H new ATOM 0 HA SER A 39 36.310 -3.414 -4.347 1.00 0.00 H new ATOM 0 HB2 SER A 39 37.249 -2.791 -7.175 1.00 0.00 H new ATOM 0 HB3 SER A 39 36.849 -4.381 -6.557 1.00 0.00 H new ATOM 0 HG SER A 39 35.076 -3.414 -7.704 1.00 0.00 H new ATOM 627 N SER A 40 39.231 -2.120 -5.007 1.00 0.00 N ATOM 628 CA SER A 40 40.648 -2.227 -4.740 1.00 0.00 C ATOM 629 C SER A 40 40.931 -2.064 -3.249 1.00 0.00 C ATOM 630 O SER A 40 41.871 -2.651 -2.729 1.00 0.00 O ATOM 631 CB SER A 40 41.414 -1.196 -5.558 1.00 0.00 C ATOM 632 OG SER A 40 41.104 -1.334 -6.936 1.00 0.00 O ATOM 0 H SER A 40 38.948 -1.238 -5.433 1.00 0.00 H new ATOM 0 HA SER A 40 40.986 -3.220 -5.035 1.00 0.00 H new ATOM 0 HB2 SER A 40 41.160 -0.191 -5.220 1.00 0.00 H new ATOM 0 HB3 SER A 40 42.486 -1.323 -5.405 1.00 0.00 H new ATOM 0 HG SER A 40 41.601 -0.665 -7.452 1.00 0.00 H new ATOM 638 N VAL A 41 40.102 -1.273 -2.569 1.00 0.00 N ATOM 639 CA VAL A 41 40.230 -1.084 -1.125 1.00 0.00 C ATOM 640 C VAL A 41 40.096 -2.422 -0.414 1.00 0.00 C ATOM 641 O VAL A 41 40.969 -2.820 0.353 1.00 0.00 O ATOM 642 CB VAL A 41 39.154 -0.109 -0.578 1.00 0.00 C ATOM 643 CG1 VAL A 41 39.210 -0.035 0.941 1.00 0.00 C ATOM 644 CG2 VAL A 41 39.330 1.274 -1.178 1.00 0.00 C ATOM 0 H VAL A 41 39.335 -0.753 -2.995 1.00 0.00 H new ATOM 0 HA VAL A 41 41.213 -0.653 -0.935 1.00 0.00 H new ATOM 0 HB VAL A 41 38.176 -0.492 -0.867 1.00 0.00 H new ATOM 0 HG11 VAL A 41 38.446 0.655 1.300 1.00 0.00 H new ATOM 0 HG12 VAL A 41 39.031 -1.025 1.360 1.00 0.00 H new ATOM 0 HG13 VAL A 41 40.193 0.318 1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 41 38.566 1.943 -0.782 1.00 0.00 H new ATOM 0 HG22 VAL A 41 40.317 1.659 -0.922 1.00 0.00 H new ATOM 0 HG23 VAL A 41 39.234 1.215 -2.262 1.00 0.00 H new ATOM 654 N GLN A 42 39.006 -3.119 -0.701 1.00 0.00 N ATOM 655 CA GLN A 42 38.740 -4.426 -0.115 1.00 0.00 C ATOM 656 C GLN A 42 39.845 -5.415 -0.492 1.00 0.00 C ATOM 657 O GLN A 42 40.213 -6.279 0.296 1.00 0.00 O ATOM 658 CB GLN A 42 37.347 -4.926 -0.572 1.00 0.00 C ATOM 659 CG GLN A 42 36.931 -6.305 -0.041 1.00 0.00 C ATOM 660 CD GLN A 42 37.486 -7.468 -0.859 1.00 0.00 C ATOM 661 OE1 GLN A 42 37.745 -8.550 -0.326 1.00 0.00 O ATOM 662 NE2 GLN A 42 37.649 -7.264 -2.155 1.00 0.00 N ATOM 0 H GLN A 42 38.283 -2.796 -1.344 1.00 0.00 H new ATOM 0 HA GLN A 42 38.734 -4.343 0.972 1.00 0.00 H new ATOM 0 HB2 GLN A 42 36.599 -4.196 -0.262 1.00 0.00 H new ATOM 0 HB3 GLN A 42 37.331 -4.956 -1.661 1.00 0.00 H new ATOM 0 HG2 GLN A 42 37.268 -6.404 0.991 1.00 0.00 H new ATOM 0 HG3 GLN A 42 35.843 -6.367 -0.029 1.00 0.00 H new ATOM 0 HE21 GLN A 42 37.424 -6.356 -2.561 1.00 0.00 H new ATOM 0 HE22 GLN A 42 38.000 -8.015 -2.749 1.00 0.00 H new ATOM 671 N THR A 43 40.384 -5.264 -1.684 1.00 0.00 N ATOM 672 CA THR A 43 41.439 -6.138 -2.152 1.00 0.00 C ATOM 673 C THR A 43 42.765 -5.854 -1.425 1.00 0.00 C ATOM 674 O THR A 43 43.460 -6.778 -1.009 1.00 0.00 O ATOM 675 CB THR A 43 41.635 -5.999 -3.676 1.00 0.00 C ATOM 676 OG1 THR A 43 40.389 -6.267 -4.344 1.00 0.00 O ATOM 677 CG2 THR A 43 42.695 -6.969 -4.179 1.00 0.00 C ATOM 0 H THR A 43 40.107 -4.541 -2.348 1.00 0.00 H new ATOM 0 HA THR A 43 41.136 -7.161 -1.928 1.00 0.00 H new ATOM 0 HB THR A 43 41.965 -4.983 -3.891 1.00 0.00 H new ATOM 0 HG1 THR A 43 39.897 -5.428 -4.467 1.00 0.00 H new ATOM 0 HG21 THR A 43 42.814 -6.851 -5.256 1.00 0.00 H new ATOM 0 HG22 THR A 43 43.643 -6.760 -3.684 1.00 0.00 H new ATOM 0 HG23 THR A 43 42.387 -7.991 -3.958 1.00 0.00 H new ATOM 685 N ILE A 44 43.092 -4.577 -1.251 1.00 0.00 N ATOM 686 CA ILE A 44 44.341 -4.197 -0.610 1.00 0.00 C ATOM 687 C ILE A 44 44.307 -4.529 0.894 1.00 0.00 C ATOM 688 O ILE A 44 45.286 -5.044 1.442 1.00 0.00 O ATOM 689 CB ILE A 44 44.687 -2.678 -0.867 1.00 0.00 C ATOM 690 CG1 ILE A 44 46.214 -2.419 -0.812 1.00 0.00 C ATOM 691 CG2 ILE A 44 43.948 -1.753 0.095 1.00 0.00 C ATOM 692 CD1 ILE A 44 46.839 -2.532 0.567 1.00 0.00 C ATOM 0 H ILE A 44 42.510 -3.792 -1.545 1.00 0.00 H new ATOM 0 HA ILE A 44 45.141 -4.784 -1.061 1.00 0.00 H new ATOM 0 HB ILE A 44 44.344 -2.449 -1.876 1.00 0.00 H new ATOM 0 HG12 ILE A 44 46.710 -3.125 -1.477 1.00 0.00 H new ATOM 0 HG13 ILE A 44 46.411 -1.421 -1.202 1.00 0.00 H new ATOM 0 HG21 ILE A 44 44.216 -0.718 -0.118 1.00 0.00 H new ATOM 0 HG22 ILE A 44 42.873 -1.883 -0.029 1.00 0.00 H new ATOM 0 HG23 ILE A 44 44.227 -1.997 1.120 1.00 0.00 H new ATOM 0 HD11 ILE A 44 47.909 -2.333 0.499 1.00 0.00 H new ATOM 0 HD12 ILE A 44 46.377 -1.806 1.236 1.00 0.00 H new ATOM 0 HD13 ILE A 44 46.681 -3.537 0.957 1.00 0.00 H new ATOM 704 N VAL A 45 43.166 -4.277 1.550 1.00 0.00 N ATOM 705 CA VAL A 45 43.038 -4.581 2.972 1.00 0.00 C ATOM 706 C VAL A 45 43.086 -6.081 3.202 1.00 0.00 C ATOM 707 O VAL A 45 43.561 -6.549 4.232 1.00 0.00 O ATOM 708 CB VAL A 45 41.753 -3.978 3.611 1.00 0.00 C ATOM 709 CG1 VAL A 45 41.788 -2.461 3.557 1.00 0.00 C ATOM 710 CG2 VAL A 45 40.500 -4.505 2.938 1.00 0.00 C ATOM 0 H VAL A 45 42.334 -3.870 1.123 1.00 0.00 H new ATOM 0 HA VAL A 45 43.887 -4.109 3.467 1.00 0.00 H new ATOM 0 HB VAL A 45 41.727 -4.288 4.656 1.00 0.00 H new ATOM 0 HG11 VAL A 45 40.881 -2.060 4.009 1.00 0.00 H new ATOM 0 HG12 VAL A 45 42.657 -2.097 4.105 1.00 0.00 H new ATOM 0 HG13 VAL A 45 41.851 -2.135 2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 45 39.621 -4.064 3.408 1.00 0.00 H new ATOM 0 HG22 VAL A 45 40.516 -4.241 1.881 1.00 0.00 H new ATOM 0 HG23 VAL A 45 40.461 -5.589 3.041 1.00 0.00 H new ATOM 720 N ARG A 46 42.614 -6.822 2.219 1.00 0.00 N ATOM 721 CA ARG A 46 42.632 -8.267 2.257 1.00 0.00 C ATOM 722 C ARG A 46 44.049 -8.782 2.043 1.00 0.00 C ATOM 723 O ARG A 46 44.471 -9.737 2.685 1.00 0.00 O ATOM 724 CB ARG A 46 41.704 -8.816 1.172 1.00 0.00 C ATOM 725 CG ARG A 46 41.841 -10.303 0.902 1.00 0.00 C ATOM 726 CD ARG A 46 40.952 -10.714 -0.255 1.00 0.00 C ATOM 727 NE ARG A 46 41.160 -12.103 -0.659 1.00 0.00 N ATOM 728 CZ ARG A 46 40.451 -12.713 -1.606 1.00 0.00 C ATOM 729 NH1 ARG A 46 39.489 -12.051 -2.241 1.00 0.00 N ATOM 730 NH2 ARG A 46 40.704 -13.976 -1.922 1.00 0.00 N ATOM 0 H ARG A 46 42.206 -6.435 1.368 1.00 0.00 H new ATOM 0 HA ARG A 46 42.285 -8.604 3.234 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.673 -8.608 1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 46 41.894 -8.275 0.245 1.00 0.00 H new ATOM 0 HG2 ARG A 46 42.879 -10.544 0.674 1.00 0.00 H new ATOM 0 HG3 ARG A 46 41.571 -10.868 1.795 1.00 0.00 H new ATOM 0 HD2 ARG A 46 39.908 -10.574 0.026 1.00 0.00 H new ATOM 0 HD3 ARG A 46 41.143 -10.060 -1.106 1.00 0.00 H new ATOM 0 HE ARG A 46 41.891 -12.636 -0.188 1.00 0.00 H new ATOM 0 HH11 ARG A 46 39.296 -11.078 -2.002 1.00 0.00 H new ATOM 0 HH12 ARG A 46 38.944 -12.516 -2.967 1.00 0.00 H new ATOM 0 HH21 ARG A 46 41.445 -14.484 -1.439 1.00 0.00 H new ATOM 0 HH22 ARG A 46 40.158 -14.439 -2.648 1.00 0.00 H new ATOM 744 N LYS A 47 44.779 -8.122 1.154 1.00 0.00 N ATOM 745 CA LYS A 47 46.134 -8.526 0.803 1.00 0.00 C ATOM 746 C LYS A 47 47.066 -8.535 2.016 1.00 0.00 C ATOM 747 O LYS A 47 47.633 -9.576 2.352 1.00 0.00 O ATOM 748 CB LYS A 47 46.699 -7.622 -0.303 1.00 0.00 C ATOM 749 CG LYS A 47 48.074 -8.045 -0.807 1.00 0.00 C ATOM 750 CD LYS A 47 48.528 -7.184 -1.977 1.00 0.00 C ATOM 751 CE LYS A 47 49.899 -7.611 -2.487 1.00 0.00 C ATOM 752 NZ LYS A 47 50.328 -6.814 -3.666 1.00 0.00 N ATOM 0 H LYS A 47 44.450 -7.294 0.657 1.00 0.00 H new ATOM 0 HA LYS A 47 46.078 -9.549 0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 47 46.003 -7.613 -1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 47 46.759 -6.600 0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 47 48.799 -7.970 0.004 1.00 0.00 H new ATOM 0 HG3 LYS A 47 48.045 -9.091 -1.113 1.00 0.00 H new ATOM 0 HD2 LYS A 47 47.800 -7.254 -2.785 1.00 0.00 H new ATOM 0 HD3 LYS A 47 48.563 -6.139 -1.669 1.00 0.00 H new ATOM 0 HE2 LYS A 47 50.633 -7.501 -1.689 1.00 0.00 H new ATOM 0 HE3 LYS A 47 49.874 -8.668 -2.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 51.265 -7.137 -3.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 49.642 -6.938 -4.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 50.378 -5.808 -3.406 1.00 0.00 H new ATOM 766 N TYR A 48 47.213 -7.391 2.689 1.00 0.00 N ATOM 767 CA TYR A 48 48.130 -7.321 3.829 1.00 0.00 C ATOM 768 C TYR A 48 47.614 -8.132 5.014 1.00 0.00 C ATOM 769 O TYR A 48 48.399 -8.635 5.824 1.00 0.00 O ATOM 770 CB TYR A 48 48.454 -5.864 4.240 1.00 0.00 C ATOM 771 CG TYR A 48 47.312 -5.069 4.859 1.00 0.00 C ATOM 772 CD1 TYR A 48 46.971 -5.225 6.200 1.00 0.00 C ATOM 773 CD2 TYR A 48 46.602 -4.145 4.112 1.00 0.00 C ATOM 774 CE1 TYR A 48 45.954 -4.484 6.770 1.00 0.00 C ATOM 775 CE2 TYR A 48 45.581 -3.401 4.674 1.00 0.00 C ATOM 776 CZ TYR A 48 45.262 -3.574 6.002 1.00 0.00 C ATOM 777 OH TYR A 48 44.247 -2.833 6.564 1.00 0.00 O ATOM 0 H TYR A 48 46.724 -6.523 2.473 1.00 0.00 H new ATOM 0 HA TYR A 48 49.068 -7.770 3.501 1.00 0.00 H new ATOM 0 HB2 TYR A 48 49.281 -5.884 4.950 1.00 0.00 H new ATOM 0 HB3 TYR A 48 48.804 -5.329 3.357 1.00 0.00 H new ATOM 0 HD1 TYR A 48 47.511 -5.938 6.805 1.00 0.00 H new ATOM 0 HD2 TYR A 48 46.850 -4.002 3.071 1.00 0.00 H new ATOM 0 HE1 TYR A 48 45.703 -4.618 7.812 1.00 0.00 H new ATOM 0 HE2 TYR A 48 45.036 -2.687 4.074 1.00 0.00 H new ATOM 0 HH TYR A 48 44.025 -2.082 5.974 1.00 0.00 H new ATOM 787 N LYS A 49 46.300 -8.268 5.106 1.00 0.00 N ATOM 788 CA LYS A 49 45.695 -9.044 6.173 1.00 0.00 C ATOM 789 C LYS A 49 46.007 -10.520 5.960 1.00 0.00 C ATOM 790 O LYS A 49 46.505 -11.196 6.858 1.00 0.00 O ATOM 791 CB LYS A 49 44.171 -8.803 6.207 1.00 0.00 C ATOM 792 CG LYS A 49 43.460 -9.271 7.483 1.00 0.00 C ATOM 793 CD LYS A 49 43.324 -10.787 7.551 1.00 0.00 C ATOM 794 CE LYS A 49 42.551 -11.221 8.785 1.00 0.00 C ATOM 795 NZ LYS A 49 41.159 -10.700 8.788 1.00 0.00 N ATOM 0 H LYS A 49 45.635 -7.851 4.455 1.00 0.00 H new ATOM 0 HA LYS A 49 46.107 -8.731 7.133 1.00 0.00 H new ATOM 0 HB2 LYS A 49 43.986 -7.737 6.078 1.00 0.00 H new ATOM 0 HB3 LYS A 49 43.721 -9.310 5.354 1.00 0.00 H new ATOM 0 HG2 LYS A 49 44.014 -8.919 8.354 1.00 0.00 H new ATOM 0 HG3 LYS A 49 42.470 -8.818 7.531 1.00 0.00 H new ATOM 0 HD2 LYS A 49 42.817 -11.148 6.657 1.00 0.00 H new ATOM 0 HD3 LYS A 49 44.314 -11.242 7.562 1.00 0.00 H new ATOM 0 HE2 LYS A 49 42.530 -12.310 8.834 1.00 0.00 H new ATOM 0 HE3 LYS A 49 43.070 -10.872 9.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 40.597 -11.214 9.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 41.168 -9.687 9.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 40.736 -10.834 7.847 1.00 0.00 H new ATOM 809 N HIS A 50 45.730 -11.003 4.761 1.00 0.00 N ATOM 810 CA HIS A 50 45.975 -12.393 4.410 1.00 0.00 C ATOM 811 C HIS A 50 47.458 -12.712 4.510 1.00 0.00 C ATOM 812 O HIS A 50 47.845 -13.712 5.107 1.00 0.00 O ATOM 813 CB HIS A 50 45.462 -12.680 2.988 1.00 0.00 C ATOM 814 CG HIS A 50 45.682 -14.092 2.519 1.00 0.00 C ATOM 815 ND1 HIS A 50 44.828 -15.131 2.823 1.00 0.00 N ATOM 816 CD2 HIS A 50 46.665 -14.629 1.756 1.00 0.00 C ATOM 817 CE1 HIS A 50 45.275 -16.243 2.270 1.00 0.00 C ATOM 818 NE2 HIS A 50 46.389 -15.965 1.615 1.00 0.00 N ATOM 0 H HIS A 50 45.331 -10.446 4.006 1.00 0.00 H new ATOM 0 HA HIS A 50 45.436 -13.029 5.112 1.00 0.00 H new ATOM 0 HB2 HIS A 50 44.395 -12.460 2.949 1.00 0.00 H new ATOM 0 HB3 HIS A 50 45.954 -11.999 2.293 1.00 0.00 H new ATOM 0 HD2 HIS A 50 47.509 -14.102 1.337 1.00 0.00 H new ATOM 0 HE1 HIS A 50 44.810 -17.215 2.341 1.00 0.00 H new ATOM 0 HE2 HIS A 50 46.952 -16.635 1.090 1.00 0.00 H new ATOM 826 N HIS A 51 48.278 -11.846 3.942 1.00 0.00 N ATOM 827 CA HIS A 51 49.723 -12.037 3.927 1.00 0.00 C ATOM 828 C HIS A 51 50.290 -12.135 5.344 1.00 0.00 C ATOM 829 O HIS A 51 50.964 -13.104 5.682 1.00 0.00 O ATOM 830 CB HIS A 51 50.399 -10.889 3.163 1.00 0.00 C ATOM 831 CG HIS A 51 51.885 -11.031 3.024 1.00 0.00 C ATOM 832 ND1 HIS A 51 52.783 -10.176 3.628 1.00 0.00 N ATOM 833 CD2 HIS A 51 52.628 -11.928 2.336 1.00 0.00 C ATOM 834 CE1 HIS A 51 54.011 -10.538 3.320 1.00 0.00 C ATOM 835 NE2 HIS A 51 53.947 -11.601 2.536 1.00 0.00 N ATOM 0 H HIS A 51 47.966 -10.993 3.479 1.00 0.00 H new ATOM 0 HA HIS A 51 49.932 -12.979 3.419 1.00 0.00 H new ATOM 0 HB2 HIS A 51 49.958 -10.821 2.169 1.00 0.00 H new ATOM 0 HB3 HIS A 51 50.182 -9.951 3.674 1.00 0.00 H new ATOM 0 HD2 HIS A 51 52.254 -12.748 1.741 1.00 0.00 H new ATOM 0 HE1 HIS A 51 54.916 -10.050 3.651 1.00 0.00 H new ATOM 0 HE2 HIS A 51 54.747 -12.097 2.144 1.00 0.00 H new ATOM 843 N GLY A 52 49.990 -11.141 6.166 1.00 0.00 N ATOM 844 CA GLY A 52 50.528 -11.101 7.512 1.00 0.00 C ATOM 845 C GLY A 52 50.014 -12.213 8.411 1.00 0.00 C ATOM 846 O GLY A 52 50.780 -12.797 9.178 1.00 0.00 O ATOM 0 H GLY A 52 49.382 -10.358 5.925 1.00 0.00 H new ATOM 0 HA2 GLY A 52 51.615 -11.161 7.461 1.00 0.00 H new ATOM 0 HA3 GLY A 52 50.283 -10.139 7.963 1.00 0.00 H new