USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 452 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 THR OG1 : rot -46:sc= -0.0658 USER MOD Single : A 11 TYR OH : rot -31:sc= 1.24 USER MOD Single : A 12 GLN : amide:sc= -2.83! C(o=-2.8!,f=-2.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.326 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.376 X(o=-0.38,f=-0.0063) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00172 USER MOD Single : A 36 HIS : no HD1:sc= -0.506 X(o=-0.51,f=-0.25) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.253 X(o=-0.25,f=-0.084) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.0246 K(o=-0.025,f=-0.66) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 147:sc= 0 (180deg=-0.0835) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -10.556 -2.680 1.995 1.00 0.94 N ATOM 172 CA THR A 9 -11.625 -1.729 1.719 1.00 0.91 C ATOM 173 C THR A 9 -11.308 -0.948 0.440 1.00 0.84 C ATOM 174 O THR A 9 -10.155 -0.856 0.006 1.00 0.85 O ATOM 175 CB THR A 9 -11.865 -0.807 2.925 1.00 0.95 C ATOM 176 OG1 THR A 9 -10.661 -0.224 3.365 1.00 2.00 O ATOM 177 CG2 THR A 9 -12.500 -1.562 4.095 1.00 1.71 C ATOM 0 HA THR A 9 -12.556 -2.271 1.554 1.00 0.91 H new ATOM 0 HB THR A 9 -12.549 -0.028 2.590 1.00 0.95 H new ATOM 0 HG1 THR A 9 -9.963 -0.910 3.410 1.00 2.00 H new ATOM 0 HG21 THR A 9 -12.654 -0.877 4.929 1.00 1.71 H new ATOM 0 HG22 THR A 9 -13.459 -1.976 3.783 1.00 1.71 H new ATOM 0 HG23 THR A 9 -11.840 -2.371 4.407 1.00 1.71 H new ATOM 185 N ARG A 10 -12.362 -0.418 -0.189 1.00 0.80 N ATOM 186 CA ARG A 10 -12.283 0.307 -1.451 1.00 0.72 C ATOM 187 C ARG A 10 -11.326 1.490 -1.289 1.00 0.69 C ATOM 188 O ARG A 10 -10.365 1.635 -2.041 1.00 0.67 O ATOM 189 CB ARG A 10 -13.704 0.750 -1.867 1.00 0.71 C ATOM 190 CG ARG A 10 -14.079 0.355 -3.304 1.00 1.19 C ATOM 191 CD ARG A 10 -13.510 1.285 -4.382 1.00 1.79 C ATOM 192 NE ARG A 10 -14.135 2.621 -4.325 1.00 2.10 N ATOM 193 CZ ARG A 10 -14.237 3.488 -5.349 1.00 3.23 C ATOM 194 NH1 ARG A 10 -13.722 3.185 -6.545 1.00 4.15 N ATOM 195 NH2 ARG A 10 -14.856 4.661 -5.169 1.00 4.04 N ATOM 0 H ARG A 10 -13.312 -0.485 0.177 1.00 0.80 H new ATOM 0 HA ARG A 10 -11.890 -0.328 -2.245 1.00 0.72 H new ATOM 0 HB2 ARG A 10 -14.427 0.312 -1.179 1.00 0.71 H new ATOM 0 HB3 ARG A 10 -13.782 1.832 -1.765 1.00 0.71 H new ATOM 0 HG2 ARG A 10 -13.728 -0.659 -3.493 1.00 1.19 H new ATOM 0 HG3 ARG A 10 -15.165 0.338 -3.392 1.00 1.19 H new ATOM 0 HD2 ARG A 10 -12.432 1.380 -4.251 1.00 1.79 H new ATOM 0 HD3 ARG A 10 -13.674 0.847 -5.366 1.00 1.79 H new ATOM 0 HE ARG A 10 -14.525 2.913 -3.429 1.00 2.10 H new ATOM 0 HH11 ARG A 10 -13.249 2.292 -6.685 1.00 4.15 H new ATOM 0 HH12 ARG A 10 -13.803 3.846 -7.317 1.00 4.15 H new ATOM 0 HH21 ARG A 10 -15.249 4.896 -4.257 1.00 4.04 H new ATOM 0 HH22 ARG A 10 -14.935 5.320 -5.943 1.00 4.04 H new ATOM 209 N TYR A 11 -11.601 2.323 -0.281 1.00 0.72 N ATOM 210 CA TYR A 11 -10.827 3.518 0.020 1.00 0.74 C ATOM 211 C TYR A 11 -9.361 3.158 0.253 1.00 0.72 C ATOM 212 O TYR A 11 -8.482 3.750 -0.359 1.00 0.69 O ATOM 213 CB TYR A 11 -11.443 4.233 1.231 1.00 0.78 C ATOM 214 CG TYR A 11 -10.703 5.473 1.701 1.00 0.86 C ATOM 215 CD1 TYR A 11 -10.319 6.461 0.775 1.00 1.99 C ATOM 216 CD2 TYR A 11 -10.467 5.677 3.074 1.00 1.48 C ATOM 217 CE1 TYR A 11 -9.644 7.612 1.213 1.00 2.07 C ATOM 218 CE2 TYR A 11 -9.809 6.839 3.512 1.00 1.49 C ATOM 219 CZ TYR A 11 -9.352 7.781 2.576 1.00 1.02 C ATOM 220 OH TYR A 11 -8.587 8.830 2.982 1.00 1.12 O ATOM 0 H TYR A 11 -12.383 2.178 0.357 1.00 0.72 H new ATOM 0 HA TYR A 11 -10.858 4.201 -0.829 1.00 0.74 H new ATOM 0 HB2 TYR A 11 -12.467 4.513 0.984 1.00 0.78 H new ATOM 0 HB3 TYR A 11 -11.497 3.527 2.060 1.00 0.78 H new ATOM 0 HD1 TYR A 11 -10.544 6.334 -0.274 1.00 1.99 H new ATOM 0 HD2 TYR A 11 -10.792 4.939 3.792 1.00 1.48 H new ATOM 0 HE1 TYR A 11 -9.349 8.368 0.501 1.00 2.07 H new ATOM 0 HE2 TYR A 11 -9.655 7.007 4.568 1.00 1.49 H new ATOM 0 HH TYR A 11 -7.945 9.058 2.278 1.00 1.12 H new ATOM 230 N GLN A 12 -9.105 2.160 1.100 1.00 0.74 N ATOM 231 CA GLN A 12 -7.775 1.631 1.351 1.00 0.78 C ATOM 232 C GLN A 12 -7.051 1.318 0.041 1.00 0.72 C ATOM 233 O GLN A 12 -5.955 1.820 -0.196 1.00 0.69 O ATOM 234 CB GLN A 12 -7.948 0.402 2.238 1.00 0.86 C ATOM 235 CG GLN A 12 -6.673 -0.390 2.477 1.00 0.99 C ATOM 236 CD GLN A 12 -6.988 -1.592 3.359 1.00 1.43 C ATOM 237 OE1 GLN A 12 -6.825 -2.733 2.945 1.00 2.94 O ATOM 238 NE2 GLN A 12 -7.476 -1.357 4.573 1.00 1.25 N ATOM 0 H GLN A 12 -9.834 1.692 1.638 1.00 0.74 H new ATOM 0 HA GLN A 12 -7.146 2.363 1.858 1.00 0.78 H new ATOM 0 HB2 GLN A 12 -8.349 0.719 3.201 1.00 0.86 H new ATOM 0 HB3 GLN A 12 -8.689 -0.256 1.784 1.00 0.86 H new ATOM 0 HG2 GLN A 12 -6.253 -0.721 1.527 1.00 0.99 H new ATOM 0 HG3 GLN A 12 -5.923 0.240 2.955 1.00 0.99 H new ATOM 0 HE21 GLN A 12 -7.602 -0.397 4.895 1.00 1.25 H new ATOM 0 HE22 GLN A 12 -7.724 -2.136 5.183 1.00 1.25 H new ATOM 247 N THR A 13 -7.658 0.491 -0.814 1.00 0.75 N ATOM 248 CA THR A 13 -7.057 0.176 -2.103 1.00 0.74 C ATOM 249 C THR A 13 -6.850 1.440 -2.947 1.00 0.69 C ATOM 250 O THR A 13 -5.796 1.572 -3.562 1.00 0.69 O ATOM 251 CB THR A 13 -7.840 -0.950 -2.796 1.00 0.85 C ATOM 252 OG1 THR A 13 -7.457 -2.169 -2.185 1.00 1.52 O ATOM 253 CG2 THR A 13 -7.563 -1.073 -4.297 1.00 0.90 C ATOM 0 H THR A 13 -8.553 0.035 -0.637 1.00 0.75 H new ATOM 0 HA THR A 13 -6.051 -0.217 -1.954 1.00 0.74 H new ATOM 0 HB THR A 13 -8.900 -0.720 -2.688 1.00 0.85 H new ATOM 0 HG1 THR A 13 -7.941 -2.911 -2.604 1.00 1.52 H new ATOM 0 HG21 THR A 13 -8.154 -1.890 -4.710 1.00 0.90 H new ATOM 0 HG22 THR A 13 -7.834 -0.142 -4.794 1.00 0.90 H new ATOM 0 HG23 THR A 13 -6.504 -1.275 -4.456 1.00 0.90 H new ATOM 261 N LEU A 14 -7.798 2.383 -2.971 1.00 0.67 N ATOM 262 CA LEU A 14 -7.602 3.661 -3.659 1.00 0.67 C ATOM 263 C LEU A 14 -6.345 4.369 -3.157 1.00 0.66 C ATOM 264 O LEU A 14 -5.479 4.742 -3.953 1.00 0.65 O ATOM 265 CB LEU A 14 -8.811 4.597 -3.479 1.00 0.70 C ATOM 266 CG LEU A 14 -9.703 4.638 -4.725 1.00 0.77 C ATOM 267 CD1 LEU A 14 -10.744 3.526 -4.635 1.00 0.83 C ATOM 268 CD2 LEU A 14 -10.385 6.001 -4.850 1.00 0.82 C ATOM 0 H LEU A 14 -8.708 2.284 -2.522 1.00 0.67 H new ATOM 0 HA LEU A 14 -7.491 3.431 -4.719 1.00 0.67 H new ATOM 0 HB2 LEU A 14 -9.400 4.266 -2.624 1.00 0.70 H new ATOM 0 HB3 LEU A 14 -8.459 5.603 -3.253 1.00 0.70 H new ATOM 0 HG LEU A 14 -9.089 4.485 -5.613 1.00 0.77 H new ATOM 0 HD11 LEU A 14 -11.381 3.551 -5.519 1.00 0.83 H new ATOM 0 HD12 LEU A 14 -10.241 2.561 -4.577 1.00 0.83 H new ATOM 0 HD13 LEU A 14 -11.355 3.671 -3.744 1.00 0.83 H new ATOM 0 HD21 LEU A 14 -11.014 6.013 -5.740 1.00 0.82 H new ATOM 0 HD22 LEU A 14 -11.000 6.182 -3.968 1.00 0.82 H new ATOM 0 HD23 LEU A 14 -9.628 6.781 -4.931 1.00 0.82 H new ATOM 280 N GLU A 15 -6.265 4.587 -1.844 1.00 0.67 N ATOM 281 CA GLU A 15 -5.117 5.227 -1.237 1.00 0.66 C ATOM 282 C GLU A 15 -3.863 4.473 -1.638 1.00 0.65 C ATOM 283 O GLU A 15 -2.885 5.105 -2.002 1.00 0.63 O ATOM 284 CB GLU A 15 -5.258 5.310 0.283 1.00 0.76 C ATOM 285 CG GLU A 15 -6.521 6.103 0.671 1.00 0.87 C ATOM 286 CD GLU A 15 -6.209 7.296 1.567 1.00 1.44 C ATOM 287 OE1 GLU A 15 -5.526 7.083 2.587 1.00 2.95 O ATOM 288 OE2 GLU A 15 -6.687 8.406 1.240 1.00 2.21 O ATOM 0 H GLU A 15 -6.994 4.323 -1.182 1.00 0.67 H new ATOM 0 HA GLU A 15 -5.049 6.253 -1.597 1.00 0.66 H new ATOM 0 HB2 GLU A 15 -5.310 4.306 0.704 1.00 0.76 H new ATOM 0 HB3 GLU A 15 -4.377 5.789 0.709 1.00 0.76 H new ATOM 0 HG2 GLU A 15 -7.019 6.452 -0.234 1.00 0.87 H new ATOM 0 HG3 GLU A 15 -7.219 5.441 1.183 1.00 0.87 H new ATOM 295 N LEU A 16 -3.904 3.139 -1.645 1.00 0.69 N ATOM 296 CA LEU A 16 -2.708 2.371 -1.919 1.00 0.71 C ATOM 297 C LEU A 16 -2.328 2.516 -3.388 1.00 0.69 C ATOM 298 O LEU A 16 -1.153 2.592 -3.743 1.00 0.73 O ATOM 299 CB LEU A 16 -2.893 0.929 -1.446 1.00 0.73 C ATOM 300 CG LEU A 16 -2.455 0.697 0.008 1.00 0.79 C ATOM 301 CD1 LEU A 16 -3.068 -0.597 0.541 1.00 0.58 C ATOM 302 CD2 LEU A 16 -0.939 0.635 0.149 1.00 1.02 C ATOM 0 H LEU A 16 -4.741 2.584 -1.466 1.00 0.69 H new ATOM 0 HA LEU A 16 -1.860 2.757 -1.354 1.00 0.71 H new ATOM 0 HB2 LEU A 16 -3.943 0.654 -1.549 1.00 0.73 H new ATOM 0 HB3 LEU A 16 -2.324 0.266 -2.098 1.00 0.73 H new ATOM 0 HG LEU A 16 -2.811 1.547 0.591 1.00 0.79 H new ATOM 0 HD11 LEU A 16 -2.751 -0.752 1.572 1.00 0.58 H new ATOM 0 HD12 LEU A 16 -4.155 -0.528 0.502 1.00 0.58 H new ATOM 0 HD13 LEU A 16 -2.736 -1.436 -0.071 1.00 0.58 H new ATOM 0 HD21 LEU A 16 -0.677 0.470 1.194 1.00 1.02 H new ATOM 0 HD22 LEU A 16 -0.550 -0.184 -0.456 1.00 1.02 H new ATOM 0 HD23 LEU A 16 -0.503 1.575 -0.190 1.00 1.02 H new ATOM 314 N GLU A 17 -3.329 2.603 -4.260 1.00 0.64 N ATOM 315 CA GLU A 17 -3.127 2.878 -5.664 1.00 0.63 C ATOM 316 C GLU A 17 -2.399 4.210 -5.829 1.00 0.69 C ATOM 317 O GLU A 17 -1.327 4.230 -6.442 1.00 0.74 O ATOM 318 CB GLU A 17 -4.477 2.783 -6.393 1.00 0.57 C ATOM 319 CG GLU A 17 -4.387 2.231 -7.817 1.00 1.22 C ATOM 320 CD GLU A 17 -4.198 3.329 -8.857 1.00 2.71 C ATOM 321 OE1 GLU A 17 -5.195 4.031 -9.122 1.00 3.18 O ATOM 322 OE2 GLU A 17 -3.056 3.438 -9.359 1.00 4.20 O ATOM 0 H GLU A 17 -4.308 2.482 -4.001 1.00 0.64 H new ATOM 0 HA GLU A 17 -2.479 2.136 -6.130 1.00 0.63 H new ATOM 0 HB2 GLU A 17 -5.146 2.149 -5.812 1.00 0.57 H new ATOM 0 HB3 GLU A 17 -4.928 3.775 -6.428 1.00 0.57 H new ATOM 0 HG2 GLU A 17 -3.556 1.529 -7.879 1.00 1.22 H new ATOM 0 HG3 GLU A 17 -5.294 1.672 -8.045 1.00 1.22 H new ATOM 329 N LYS A 18 -2.941 5.278 -5.234 1.00 0.70 N ATOM 330 CA LYS A 18 -2.362 6.613 -5.300 1.00 0.73 C ATOM 331 C LYS A 18 -0.966 6.647 -4.678 1.00 0.63 C ATOM 332 O LYS A 18 -0.020 7.100 -5.318 1.00 0.68 O ATOM 333 CB LYS A 18 -3.306 7.650 -4.668 1.00 0.79 C ATOM 334 CG LYS A 18 -2.640 9.034 -4.546 1.00 0.94 C ATOM 335 CD LYS A 18 -3.625 10.197 -4.714 1.00 1.59 C ATOM 336 CE LYS A 18 -4.729 10.187 -3.648 1.00 2.20 C ATOM 337 NZ LYS A 18 -5.672 11.310 -3.830 1.00 3.01 N ATOM 0 H LYS A 18 -3.802 5.234 -4.689 1.00 0.70 H new ATOM 0 HA LYS A 18 -2.243 6.881 -6.350 1.00 0.73 H new ATOM 0 HB2 LYS A 18 -4.210 7.734 -5.272 1.00 0.79 H new ATOM 0 HB3 LYS A 18 -3.613 7.307 -3.680 1.00 0.79 H new ATOM 0 HG2 LYS A 18 -2.158 9.113 -3.572 1.00 0.94 H new ATOM 0 HG3 LYS A 18 -1.855 9.120 -5.298 1.00 0.94 H new ATOM 0 HD2 LYS A 18 -3.082 11.140 -4.661 1.00 1.59 H new ATOM 0 HD3 LYS A 18 -4.079 10.145 -5.704 1.00 1.59 H new ATOM 0 HE2 LYS A 18 -5.273 9.243 -3.695 1.00 2.20 H new ATOM 0 HE3 LYS A 18 -4.279 10.246 -2.657 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 -6.404 11.272 -3.092 1.00 3.01 H new ATOM 0 HZ2 LYS A 18 -5.157 12.211 -3.760 1.00 3.01 H new ATOM 0 HZ3 LYS A 18 -6.120 11.239 -4.766 1.00 3.01 H new ATOM 351 N GLU A 19 -0.826 6.206 -3.428 1.00 0.52 N ATOM 352 CA GLU A 19 0.439 6.223 -2.721 1.00 0.46 C ATOM 353 C GLU A 19 1.476 5.436 -3.516 1.00 0.54 C ATOM 354 O GLU A 19 2.621 5.855 -3.568 1.00 0.74 O ATOM 355 CB GLU A 19 0.293 5.731 -1.272 1.00 0.50 C ATOM 356 CG GLU A 19 0.581 4.243 -1.136 1.00 2.25 C ATOM 357 CD GLU A 19 0.144 3.687 0.200 1.00 2.95 C ATOM 358 OE1 GLU A 19 -1.059 3.816 0.506 1.00 3.63 O ATOM 359 OE2 GLU A 19 1.018 3.119 0.883 1.00 3.68 O ATOM 0 H GLU A 19 -1.598 5.826 -2.880 1.00 0.52 H new ATOM 0 HA GLU A 19 0.789 7.252 -2.640 1.00 0.46 H new ATOM 0 HB2 GLU A 19 0.973 6.291 -0.630 1.00 0.50 H new ATOM 0 HB3 GLU A 19 -0.718 5.937 -0.921 1.00 0.50 H new ATOM 0 HG2 GLU A 19 0.071 3.703 -1.934 1.00 2.25 H new ATOM 0 HG3 GLU A 19 1.649 4.070 -1.266 1.00 2.25 H new ATOM 366 N PHE A 20 1.090 4.327 -4.161 1.00 0.52 N ATOM 367 CA PHE A 20 2.008 3.557 -4.985 1.00 0.66 C ATOM 368 C PHE A 20 2.407 4.367 -6.218 1.00 0.75 C ATOM 369 O PHE A 20 3.582 4.443 -6.572 1.00 0.87 O ATOM 370 CB PHE A 20 1.353 2.229 -5.371 1.00 0.76 C ATOM 371 CG PHE A 20 2.238 1.288 -6.167 1.00 1.01 C ATOM 372 CD1 PHE A 20 2.435 1.490 -7.544 1.00 1.96 C ATOM 373 CD2 PHE A 20 2.747 0.129 -5.559 1.00 1.95 C ATOM 374 CE1 PHE A 20 3.099 0.518 -8.308 1.00 1.97 C ATOM 375 CE2 PHE A 20 3.329 -0.881 -6.342 1.00 2.06 C ATOM 376 CZ PHE A 20 3.480 -0.704 -7.730 1.00 1.18 C ATOM 0 H PHE A 20 0.143 3.949 -4.122 1.00 0.52 H new ATOM 0 HA PHE A 20 2.917 3.339 -4.424 1.00 0.66 H new ATOM 0 HB2 PHE A 20 1.032 1.721 -4.462 1.00 0.76 H new ATOM 0 HB3 PHE A 20 0.455 2.439 -5.952 1.00 0.76 H new ATOM 0 HD1 PHE A 20 2.075 2.393 -8.014 1.00 1.96 H new ATOM 0 HD2 PHE A 20 2.691 0.014 -4.487 1.00 1.95 H new ATOM 0 HE1 PHE A 20 3.319 0.711 -9.348 1.00 1.97 H new ATOM 0 HE2 PHE A 20 3.662 -1.797 -5.877 1.00 2.06 H new ATOM 0 HZ PHE A 20 3.883 -1.497 -8.342 1.00 1.18 H new ATOM 386 N HIS A 21 1.418 4.953 -6.902 1.00 0.74 N ATOM 387 CA HIS A 21 1.660 5.807 -8.060 1.00 0.85 C ATOM 388 C HIS A 21 2.582 6.978 -7.688 1.00 0.85 C ATOM 389 O HIS A 21 3.394 7.406 -8.505 1.00 1.01 O ATOM 390 CB HIS A 21 0.320 6.243 -8.691 1.00 0.92 C ATOM 391 CG HIS A 21 0.192 7.713 -9.007 1.00 1.90 C ATOM 392 ND1 HIS A 21 0.656 8.351 -10.134 1.00 2.77 N ATOM 393 CD2 HIS A 21 -0.421 8.655 -8.225 1.00 3.26 C ATOM 394 CE1 HIS A 21 0.324 9.650 -10.027 1.00 4.02 C ATOM 395 NE2 HIS A 21 -0.334 9.884 -8.880 1.00 4.47 N ATOM 0 H HIS A 21 0.431 4.846 -6.666 1.00 0.74 H new ATOM 0 HA HIS A 21 2.191 5.244 -8.828 1.00 0.85 H new ATOM 0 HB2 HIS A 21 0.172 5.678 -9.612 1.00 0.92 H new ATOM 0 HB3 HIS A 21 -0.487 5.964 -8.013 1.00 0.92 H new ATOM 0 HD2 HIS A 21 -0.890 8.478 -7.268 1.00 3.26 H new ATOM 0 HE1 HIS A 21 0.556 10.404 -10.765 1.00 4.02 H new ATOM 0 HE2 HIS A 21 -0.697 10.780 -8.553 1.00 4.47 H new ATOM 403 N PHE A 22 2.461 7.483 -6.457 1.00 0.67 N ATOM 404 CA PHE A 22 3.189 8.656 -5.991 1.00 0.63 C ATOM 405 C PHE A 22 4.587 8.230 -5.567 1.00 0.73 C ATOM 406 O PHE A 22 5.593 8.860 -5.889 1.00 0.97 O ATOM 407 CB PHE A 22 2.424 9.275 -4.810 1.00 0.57 C ATOM 408 CG PHE A 22 3.228 10.192 -3.903 1.00 0.67 C ATOM 409 CD1 PHE A 22 4.093 11.148 -4.477 1.00 1.74 C ATOM 410 CD2 PHE A 22 2.923 10.277 -2.534 1.00 1.60 C ATOM 411 CE1 PHE A 22 4.751 12.088 -3.667 1.00 1.82 C ATOM 412 CE2 PHE A 22 3.561 11.236 -1.727 1.00 1.85 C ATOM 413 CZ PHE A 22 4.490 12.128 -2.289 1.00 1.26 C ATOM 0 H PHE A 22 1.845 7.080 -5.751 1.00 0.67 H new ATOM 0 HA PHE A 22 3.275 9.400 -6.783 1.00 0.63 H new ATOM 0 HB2 PHE A 22 1.579 9.838 -5.205 1.00 0.57 H new ATOM 0 HB3 PHE A 22 2.014 8.467 -4.205 1.00 0.57 H new ATOM 0 HD1 PHE A 22 4.250 11.157 -5.546 1.00 1.74 H new ATOM 0 HD2 PHE A 22 2.197 9.605 -2.101 1.00 1.60 H new ATOM 0 HE1 PHE A 22 5.457 12.779 -4.104 1.00 1.82 H new ATOM 0 HE2 PHE A 22 3.336 11.287 -0.672 1.00 1.85 H new ATOM 0 HZ PHE A 22 5.002 12.843 -1.662 1.00 1.26 H new ATOM 423 N ASN A 23 4.627 7.159 -4.795 1.00 0.74 N ATOM 424 CA ASN A 23 5.800 6.627 -4.164 1.00 0.92 C ATOM 425 C ASN A 23 5.911 5.172 -4.579 1.00 0.82 C ATOM 426 O ASN A 23 5.232 4.295 -4.050 1.00 0.83 O ATOM 427 CB ASN A 23 5.702 6.763 -2.637 1.00 1.02 C ATOM 428 CG ASN A 23 5.596 8.194 -2.113 1.00 2.06 C ATOM 429 OD1 ASN A 23 5.073 8.419 -1.026 1.00 3.57 O ATOM 430 ND2 ASN A 23 6.092 9.179 -2.854 1.00 2.41 N ATOM 0 H ASN A 23 3.790 6.614 -4.586 1.00 0.74 H new ATOM 0 HA ASN A 23 6.689 7.177 -4.473 1.00 0.92 H new ATOM 0 HB2 ASN A 23 4.832 6.203 -2.294 1.00 1.02 H new ATOM 0 HB3 ASN A 23 6.579 6.294 -2.190 1.00 1.02 H new ATOM 0 HD21 ASN A 23 6.042 10.142 -2.522 1.00 2.41 H new ATOM 0 HD22 ASN A 23 6.523 8.972 -3.755 1.00 2.41 H new ATOM 437 N ARG A 24 6.926 4.899 -5.396 1.00 1.01 N ATOM 438 CA ARG A 24 7.371 3.543 -5.600 1.00 1.21 C ATOM 439 C ARG A 24 8.270 3.009 -4.467 1.00 1.27 C ATOM 440 O ARG A 24 8.634 1.832 -4.599 1.00 1.55 O ATOM 441 CB ARG A 24 8.013 3.382 -6.982 1.00 1.42 C ATOM 442 CG ARG A 24 6.976 3.517 -8.105 1.00 1.80 C ATOM 443 CD ARG A 24 7.632 3.385 -9.484 1.00 2.28 C ATOM 444 NE ARG A 24 8.063 2.006 -9.777 1.00 2.64 N ATOM 445 CZ ARG A 24 9.321 1.534 -9.711 1.00 4.17 C ATOM 446 NH1 ARG A 24 10.281 2.226 -9.089 1.00 5.08 N ATOM 447 NH2 ARG A 24 9.622 0.356 -10.265 1.00 5.35 N ATOM 0 H ARG A 24 7.447 5.602 -5.920 1.00 1.01 H new ATOM 0 HA ARG A 24 6.481 2.915 -5.567 1.00 1.21 H new ATOM 0 HB2 ARG A 24 8.791 4.134 -7.112 1.00 1.42 H new ATOM 0 HB3 ARG A 24 8.497 2.408 -7.048 1.00 1.42 H new ATOM 0 HG2 ARG A 24 6.209 2.751 -7.989 1.00 1.80 H new ATOM 0 HG3 ARG A 24 6.476 4.483 -8.028 1.00 1.80 H new ATOM 0 HD2 ARG A 24 6.929 3.712 -10.250 1.00 2.28 H new ATOM 0 HD3 ARG A 24 8.494 4.050 -9.537 1.00 2.28 H new ATOM 0 HE ARG A 24 7.337 1.346 -10.057 1.00 2.64 H new ATOM 0 HH11 ARG A 24 10.064 3.124 -8.657 1.00 5.08 H new ATOM 0 HH12 ARG A 24 11.231 1.856 -9.047 1.00 5.08 H new ATOM 0 HH21 ARG A 24 8.898 -0.185 -10.738 1.00 5.35 H new ATOM 0 HH22 ARG A 24 10.576 -0.002 -10.215 1.00 5.35 H new ATOM 461 N TYR A 25 8.483 3.727 -3.333 1.00 1.05 N ATOM 462 CA TYR A 25 8.982 3.054 -2.120 1.00 0.92 C ATOM 463 C TYR A 25 8.412 3.738 -0.884 1.00 0.84 C ATOM 464 O TYR A 25 8.041 4.905 -0.958 1.00 0.84 O ATOM 465 CB TYR A 25 10.517 3.052 -2.048 1.00 1.06 C ATOM 466 CG TYR A 25 11.195 1.872 -2.721 1.00 1.15 C ATOM 467 CD1 TYR A 25 11.294 0.609 -2.121 1.00 2.05 C ATOM 468 CD2 TYR A 25 11.617 2.042 -4.061 1.00 1.81 C ATOM 469 CE1 TYR A 25 11.805 -0.474 -2.863 1.00 2.12 C ATOM 470 CE2 TYR A 25 12.128 0.958 -4.795 1.00 1.86 C ATOM 471 CZ TYR A 25 12.257 -0.298 -4.183 1.00 1.34 C ATOM 472 OH TYR A 25 12.506 -1.397 -4.948 1.00 1.50 O ATOM 0 H TYR A 25 8.323 4.730 -3.239 1.00 1.05 H new ATOM 0 HA TYR A 25 8.653 2.016 -2.161 1.00 0.92 H new ATOM 0 HB2 TYR A 25 10.887 3.971 -2.503 1.00 1.06 H new ATOM 0 HB3 TYR A 25 10.815 3.072 -1.000 1.00 1.06 H new ATOM 0 HD1 TYR A 25 10.981 0.467 -1.097 1.00 2.05 H new ATOM 0 HD2 TYR A 25 11.546 3.015 -4.524 1.00 1.81 H new ATOM 0 HE1 TYR A 25 11.850 -1.454 -2.411 1.00 2.12 H new ATOM 0 HE2 TYR A 25 12.420 1.091 -5.826 1.00 1.86 H new ATOM 0 HH TYR A 25 12.811 -1.115 -5.836 1.00 1.50 H new ATOM 482 N LEU A 26 8.377 3.023 0.246 1.00 0.85 N ATOM 483 CA LEU A 26 8.018 3.560 1.549 1.00 0.84 C ATOM 484 C LEU A 26 9.022 3.049 2.580 1.00 0.83 C ATOM 485 O LEU A 26 9.727 2.072 2.329 1.00 0.98 O ATOM 486 CB LEU A 26 6.603 3.117 1.943 1.00 0.88 C ATOM 487 CG LEU A 26 5.489 3.661 1.038 1.00 0.97 C ATOM 488 CD1 LEU A 26 4.155 3.142 1.574 1.00 1.04 C ATOM 489 CD2 LEU A 26 5.450 5.196 0.994 1.00 1.11 C ATOM 0 H LEU A 26 8.605 2.029 0.273 1.00 0.85 H new ATOM 0 HA LEU A 26 8.038 4.649 1.510 1.00 0.84 H new ATOM 0 HB2 LEU A 26 6.561 2.028 1.934 1.00 0.88 H new ATOM 0 HB3 LEU A 26 6.409 3.435 2.967 1.00 0.88 H new ATOM 0 HG LEU A 26 5.681 3.320 0.021 1.00 0.97 H new ATOM 0 HD11 LEU A 26 3.343 3.513 0.949 1.00 1.04 H new ATOM 0 HD12 LEU A 26 4.156 2.052 1.558 1.00 1.04 H new ATOM 0 HD13 LEU A 26 4.014 3.490 2.597 1.00 1.04 H new ATOM 0 HD21 LEU A 26 4.642 5.521 0.338 1.00 1.11 H new ATOM 0 HD22 LEU A 26 5.281 5.585 1.998 1.00 1.11 H new ATOM 0 HD23 LEU A 26 6.399 5.573 0.614 1.00 1.11 H new ATOM 501 N THR A 27 9.065 3.706 3.739 1.00 0.92 N ATOM 502 CA THR A 27 9.937 3.387 4.860 1.00 0.96 C ATOM 503 C THR A 27 9.081 2.923 6.038 1.00 0.89 C ATOM 504 O THR A 27 7.865 3.086 6.010 1.00 0.81 O ATOM 505 CB THR A 27 10.740 4.642 5.225 1.00 1.11 C ATOM 506 OG1 THR A 27 9.867 5.747 5.363 1.00 1.39 O ATOM 507 CG2 THR A 27 11.781 4.952 4.146 1.00 1.05 C ATOM 0 H THR A 27 8.465 4.510 3.926 1.00 0.92 H new ATOM 0 HA THR A 27 10.630 2.587 4.600 1.00 0.96 H new ATOM 0 HB THR A 27 11.254 4.458 6.168 1.00 1.11 H new ATOM 0 HG1 THR A 27 10.384 6.545 5.598 1.00 1.39 H new ATOM 0 HG21 THR A 27 12.339 5.846 4.425 1.00 1.05 H new ATOM 0 HG22 THR A 27 12.467 4.111 4.050 1.00 1.05 H new ATOM 0 HG23 THR A 27 11.279 5.121 3.193 1.00 1.05 H new ATOM 515 N ARG A 28 9.710 2.356 7.073 1.00 0.96 N ATOM 516 CA ARG A 28 9.042 1.851 8.270 1.00 0.94 C ATOM 517 C ARG A 28 8.085 2.906 8.838 1.00 0.87 C ATOM 518 O ARG A 28 6.880 2.692 8.918 1.00 0.79 O ATOM 519 CB ARG A 28 10.138 1.419 9.266 1.00 1.03 C ATOM 520 CG ARG A 28 9.684 0.586 10.474 1.00 1.05 C ATOM 521 CD ARG A 28 9.062 1.401 11.619 1.00 2.10 C ATOM 522 NE ARG A 28 9.299 0.764 12.927 1.00 2.78 N ATOM 523 CZ ARG A 28 8.842 -0.442 13.309 1.00 3.66 C ATOM 524 NH1 ARG A 28 7.978 -1.102 12.538 1.00 4.41 N ATOM 525 NH2 ARG A 28 9.271 -0.977 14.458 1.00 4.71 N ATOM 0 H ARG A 28 10.722 2.234 7.099 1.00 0.96 H new ATOM 0 HA ARG A 28 8.418 0.986 8.044 1.00 0.94 H new ATOM 0 HB2 ARG A 28 10.887 0.846 8.720 1.00 1.03 H new ATOM 0 HB3 ARG A 28 10.632 2.316 9.638 1.00 1.03 H new ATOM 0 HG2 ARG A 28 8.958 -0.153 10.136 1.00 1.05 H new ATOM 0 HG3 ARG A 28 10.541 0.036 10.862 1.00 1.05 H new ATOM 0 HD2 ARG A 28 9.483 2.407 11.621 1.00 2.10 H new ATOM 0 HD3 ARG A 28 7.990 1.504 11.453 1.00 2.10 H new ATOM 0 HE ARG A 28 9.859 1.284 13.602 1.00 2.78 H new ATOM 0 HH11 ARG A 28 7.663 -0.693 11.658 1.00 4.41 H new ATOM 0 HH12 ARG A 28 7.631 -2.017 12.828 1.00 4.41 H new ATOM 0 HH21 ARG A 28 9.940 -0.471 15.038 1.00 4.71 H new ATOM 0 HH22 ARG A 28 8.929 -1.891 14.754 1.00 4.71 H new ATOM 539 N ARG A 29 8.632 4.058 9.231 1.00 0.95 N ATOM 540 CA ARG A 29 7.881 5.102 9.916 1.00 1.00 C ATOM 541 C ARG A 29 6.697 5.570 9.059 1.00 0.92 C ATOM 542 O ARG A 29 5.587 5.723 9.559 1.00 0.90 O ATOM 543 CB ARG A 29 8.852 6.231 10.296 1.00 1.23 C ATOM 544 CG ARG A 29 8.339 7.141 11.422 1.00 1.61 C ATOM 545 CD ARG A 29 9.506 7.880 12.108 1.00 2.25 C ATOM 546 NE ARG A 29 9.277 9.330 12.230 1.00 3.07 N ATOM 547 CZ ARG A 29 9.469 10.223 11.245 1.00 3.95 C ATOM 548 NH1 ARG A 29 9.750 9.791 10.012 1.00 4.35 N ATOM 549 NH2 ARG A 29 9.386 11.534 11.495 1.00 5.45 N ATOM 0 H ARG A 29 9.614 4.290 9.080 1.00 0.95 H new ATOM 0 HA ARG A 29 7.438 4.721 10.836 1.00 1.00 H new ATOM 0 HB2 ARG A 29 9.802 5.792 10.601 1.00 1.23 H new ATOM 0 HB3 ARG A 29 9.050 6.839 9.413 1.00 1.23 H new ATOM 0 HG2 ARG A 29 7.633 7.866 11.016 1.00 1.61 H new ATOM 0 HG3 ARG A 29 7.798 6.546 12.158 1.00 1.61 H new ATOM 0 HD2 ARG A 29 9.663 7.458 13.101 1.00 2.25 H new ATOM 0 HD3 ARG A 29 10.421 7.709 11.541 1.00 2.25 H new ATOM 0 HE ARG A 29 8.948 9.682 13.129 1.00 3.07 H new ATOM 0 HH11 ARG A 29 9.817 8.791 9.825 1.00 4.35 H new ATOM 0 HH12 ARG A 29 9.897 10.462 9.258 1.00 4.35 H new ATOM 0 HH21 ARG A 29 9.176 11.861 12.438 1.00 5.45 H new ATOM 0 HH22 ARG A 29 9.533 12.207 10.743 1.00 5.45 H new ATOM 563 N ARG A 30 6.937 5.767 7.756 1.00 0.92 N ATOM 564 CA ARG A 30 5.885 6.075 6.797 1.00 0.86 C ATOM 565 C ARG A 30 4.816 4.974 6.786 1.00 0.75 C ATOM 566 O ARG A 30 3.626 5.250 6.887 1.00 0.72 O ATOM 567 CB ARG A 30 6.487 6.264 5.398 1.00 0.92 C ATOM 568 CG ARG A 30 5.542 7.079 4.509 1.00 0.92 C ATOM 569 CD ARG A 30 5.662 8.574 4.781 1.00 1.48 C ATOM 570 NE ARG A 30 4.613 9.311 4.062 1.00 2.05 N ATOM 571 CZ ARG A 30 4.549 10.647 3.973 1.00 3.16 C ATOM 572 NH1 ARG A 30 5.502 11.390 4.543 1.00 3.92 N ATOM 573 NH2 ARG A 30 3.554 11.227 3.293 1.00 3.79 N ATOM 0 H ARG A 30 7.869 5.716 7.344 1.00 0.92 H new ATOM 0 HA ARG A 30 5.403 7.005 7.097 1.00 0.86 H new ATOM 0 HB2 ARG A 30 7.449 6.771 5.476 1.00 0.92 H new ATOM 0 HB3 ARG A 30 6.675 5.292 4.943 1.00 0.92 H new ATOM 0 HG2 ARG A 30 5.767 6.881 3.461 1.00 0.92 H new ATOM 0 HG3 ARG A 30 4.514 6.759 4.681 1.00 0.92 H new ATOM 0 HD2 ARG A 30 5.580 8.763 5.851 1.00 1.48 H new ATOM 0 HD3 ARG A 30 6.644 8.929 4.469 1.00 1.48 H new ATOM 0 HE ARG A 30 3.884 8.769 3.599 1.00 2.05 H new ATOM 0 HH11 ARG A 30 6.270 10.940 5.041 1.00 3.92 H new ATOM 0 HH12 ARG A 30 5.461 12.407 4.480 1.00 3.92 H new ATOM 0 HH21 ARG A 30 2.842 10.653 2.841 1.00 3.79 H new ATOM 0 HH22 ARG A 30 3.507 12.244 3.226 1.00 3.79 H new ATOM 587 N ARG A 31 5.228 3.713 6.647 1.00 0.74 N ATOM 588 CA ARG A 31 4.311 2.584 6.658 1.00 0.71 C ATOM 589 C ARG A 31 3.472 2.586 7.943 1.00 0.70 C ATOM 590 O ARG A 31 2.277 2.311 7.902 1.00 0.66 O ATOM 591 CB ARG A 31 5.073 1.266 6.447 1.00 0.74 C ATOM 592 CG ARG A 31 4.171 0.248 5.739 1.00 0.79 C ATOM 593 CD ARG A 31 4.798 -1.146 5.696 1.00 0.85 C ATOM 594 NE ARG A 31 6.102 -1.170 5.024 1.00 1.08 N ATOM 595 CZ ARG A 31 6.938 -2.214 5.103 1.00 1.78 C ATOM 596 NH1 ARG A 31 6.495 -3.372 5.615 1.00 2.38 N ATOM 597 NH2 ARG A 31 8.202 -2.091 4.679 1.00 2.65 N ATOM 0 H ARG A 31 6.206 3.451 6.524 1.00 0.74 H new ATOM 0 HA ARG A 31 3.614 2.680 5.825 1.00 0.71 H new ATOM 0 HB2 ARG A 31 5.969 1.445 5.853 1.00 0.74 H new ATOM 0 HB3 ARG A 31 5.401 0.868 7.407 1.00 0.74 H new ATOM 0 HG2 ARG A 31 3.211 0.197 6.252 1.00 0.79 H new ATOM 0 HG3 ARG A 31 3.972 0.587 4.722 1.00 0.79 H new ATOM 0 HD2 ARG A 31 4.914 -1.517 6.714 1.00 0.85 H new ATOM 0 HD3 ARG A 31 4.119 -1.828 5.183 1.00 0.85 H new ATOM 0 HE ARG A 31 6.384 -0.358 4.474 1.00 1.08 H new ATOM 0 HH11 ARG A 31 5.531 -3.451 5.939 1.00 2.38 H new ATOM 0 HH12 ARG A 31 7.122 -4.174 5.680 1.00 2.38 H new ATOM 0 HH21 ARG A 31 8.527 -1.203 4.296 1.00 2.65 H new ATOM 0 HH22 ARG A 31 8.839 -2.885 4.739 1.00 2.65 H new ATOM 611 N ILE A 32 4.062 2.934 9.089 1.00 0.79 N ATOM 612 CA ILE A 32 3.274 3.135 10.299 1.00 0.81 C ATOM 613 C ILE A 32 2.300 4.306 10.131 1.00 0.75 C ATOM 614 O ILE A 32 1.114 4.137 10.397 1.00 0.70 O ATOM 615 CB ILE A 32 4.151 3.241 11.551 1.00 0.98 C ATOM 616 CG1 ILE A 32 4.913 1.906 11.669 1.00 0.74 C ATOM 617 CG2 ILE A 32 3.270 3.536 12.780 1.00 1.18 C ATOM 618 CD1 ILE A 32 5.261 1.508 13.098 1.00 2.32 C ATOM 0 H ILE A 32 5.065 3.080 9.201 1.00 0.79 H new ATOM 0 HA ILE A 32 2.664 2.246 10.456 1.00 0.81 H new ATOM 0 HB ILE A 32 4.867 4.060 11.488 1.00 0.98 H new ATOM 0 HG12 ILE A 32 4.310 1.116 11.221 1.00 0.74 H new ATOM 0 HG13 ILE A 32 5.833 1.974 11.089 1.00 0.74 H new ATOM 0 HG21 ILE A 32 3.898 3.611 13.668 1.00 1.18 H new ATOM 0 HG22 ILE A 32 2.740 4.477 12.630 1.00 1.18 H new ATOM 0 HG23 ILE A 32 2.548 2.730 12.912 1.00 1.18 H new ATOM 0 HD11 ILE A 32 5.795 0.558 13.091 1.00 2.32 H new ATOM 0 HD12 ILE A 32 5.892 2.276 13.546 1.00 2.32 H new ATOM 0 HD13 ILE A 32 4.345 1.405 13.680 1.00 2.32 H new ATOM 630 N GLU A 33 2.765 5.487 9.709 1.00 0.82 N ATOM 631 CA GLU A 33 1.886 6.652 9.589 1.00 0.82 C ATOM 632 C GLU A 33 0.673 6.323 8.723 1.00 0.75 C ATOM 633 O GLU A 33 -0.474 6.532 9.124 1.00 0.77 O ATOM 634 CB GLU A 33 2.653 7.918 9.123 1.00 0.87 C ATOM 635 CG GLU A 33 2.511 8.297 7.630 1.00 0.77 C ATOM 636 CD GLU A 33 3.329 9.515 7.213 1.00 1.46 C ATOM 637 OE1 GLU A 33 4.421 9.712 7.788 1.00 2.49 O ATOM 638 OE2 GLU A 33 2.886 10.193 6.260 1.00 1.89 O ATOM 0 H GLU A 33 3.736 5.659 9.447 1.00 0.82 H new ATOM 0 HA GLU A 33 1.508 6.899 10.581 1.00 0.82 H new ATOM 0 HB2 GLU A 33 2.315 8.763 9.724 1.00 0.87 H new ATOM 0 HB3 GLU A 33 3.712 7.776 9.340 1.00 0.87 H new ATOM 0 HG2 GLU A 33 2.812 7.445 7.020 1.00 0.77 H new ATOM 0 HG3 GLU A 33 1.460 8.488 7.414 1.00 0.77 H new ATOM 645 N ILE A 34 0.925 5.746 7.550 1.00 0.71 N ATOM 646 CA ILE A 34 -0.117 5.364 6.639 1.00 0.68 C ATOM 647 C ILE A 34 -0.984 4.290 7.293 1.00 0.65 C ATOM 648 O ILE A 34 -2.205 4.370 7.240 1.00 0.73 O ATOM 649 CB ILE A 34 0.509 4.970 5.292 1.00 0.77 C ATOM 650 CG1 ILE A 34 -0.383 5.540 4.195 1.00 1.14 C ATOM 651 CG2 ILE A 34 0.678 3.459 5.111 1.00 1.33 C ATOM 652 CD1 ILE A 34 0.088 5.041 2.839 1.00 1.72 C ATOM 0 H ILE A 34 1.866 5.536 7.216 1.00 0.71 H new ATOM 0 HA ILE A 34 -0.791 6.191 6.417 1.00 0.68 H new ATOM 0 HB ILE A 34 1.519 5.378 5.248 1.00 0.77 H new ATOM 0 HG12 ILE A 34 -1.418 5.242 4.363 1.00 1.14 H new ATOM 0 HG13 ILE A 34 -0.357 6.629 4.221 1.00 1.14 H new ATOM 0 HG21 ILE A 34 1.125 3.257 4.138 1.00 1.33 H new ATOM 0 HG22 ILE A 34 1.325 3.069 5.896 1.00 1.33 H new ATOM 0 HG23 ILE A 34 -0.296 2.974 5.170 1.00 1.33 H new ATOM 0 HD11 ILE A 34 -0.552 5.451 2.058 1.00 1.72 H new ATOM 0 HD12 ILE A 34 1.116 5.361 2.670 1.00 1.72 H new ATOM 0 HD13 ILE A 34 0.039 3.952 2.815 1.00 1.72 H new ATOM 664 N ALA A 35 -0.379 3.318 7.981 1.00 0.60 N ATOM 665 CA ALA A 35 -1.137 2.295 8.680 1.00 0.63 C ATOM 666 C ALA A 35 -2.020 2.912 9.762 1.00 0.64 C ATOM 667 O ALA A 35 -3.077 2.359 10.052 1.00 0.63 O ATOM 668 CB ALA A 35 -0.211 1.230 9.268 1.00 0.62 C ATOM 0 H ALA A 35 0.633 3.224 8.065 1.00 0.60 H new ATOM 0 HA ALA A 35 -1.788 1.807 7.955 1.00 0.63 H new ATOM 0 HB1 ALA A 35 -0.805 0.477 9.786 1.00 0.62 H new ATOM 0 HB2 ALA A 35 0.355 0.757 8.466 1.00 0.62 H new ATOM 0 HB3 ALA A 35 0.478 1.696 9.973 1.00 0.62 H new ATOM 674 N HIS A 36 -1.618 4.050 10.337 1.00 0.76 N ATOM 675 CA HIS A 36 -2.400 4.762 11.334 1.00 0.88 C ATOM 676 C HIS A 36 -3.573 5.453 10.650 1.00 0.78 C ATOM 677 O HIS A 36 -4.719 5.310 11.067 1.00 0.86 O ATOM 678 CB HIS A 36 -1.513 5.768 12.105 1.00 1.26 C ATOM 679 CG HIS A 36 -1.236 5.449 13.557 1.00 1.38 C ATOM 680 ND1 HIS A 36 -0.293 6.066 14.348 1.00 2.22 N ATOM 681 CD2 HIS A 36 -1.939 4.595 14.362 1.00 3.02 C ATOM 682 CE1 HIS A 36 -0.422 5.576 15.594 1.00 3.13 C ATOM 683 NE2 HIS A 36 -1.412 4.675 15.653 1.00 3.96 N ATOM 0 H HIS A 36 -0.730 4.501 10.116 1.00 0.76 H new ATOM 0 HA HIS A 36 -2.793 4.056 12.066 1.00 0.88 H new ATOM 0 HB2 HIS A 36 -0.558 5.849 11.585 1.00 1.26 H new ATOM 0 HB3 HIS A 36 -1.987 6.748 12.056 1.00 1.26 H new ATOM 0 HD2 HIS A 36 -2.761 3.966 14.052 1.00 3.02 H new ATOM 0 HE1 HIS A 36 0.190 5.869 16.434 1.00 3.13 H new ATOM 0 HE2 HIS A 36 -1.719 4.153 16.474 1.00 3.96 H new ATOM 691 N ALA A 37 -3.283 6.193 9.581 1.00 0.77 N ATOM 692 CA ALA A 37 -4.293 6.891 8.804 1.00 0.80 C ATOM 693 C ALA A 37 -5.305 5.937 8.173 1.00 0.68 C ATOM 694 O ALA A 37 -6.466 6.299 7.992 1.00 0.89 O ATOM 695 CB ALA A 37 -3.586 7.766 7.769 1.00 0.91 C ATOM 0 H ALA A 37 -2.334 6.323 9.232 1.00 0.77 H new ATOM 0 HA ALA A 37 -4.883 7.526 9.466 1.00 0.80 H new ATOM 0 HB1 ALA A 37 -4.328 8.299 7.175 1.00 0.91 H new ATOM 0 HB2 ALA A 37 -2.944 8.485 8.278 1.00 0.91 H new ATOM 0 HB3 ALA A 37 -2.980 7.139 7.115 1.00 0.91 H new ATOM 701 N LEU A 38 -4.857 4.731 7.826 1.00 0.46 N ATOM 702 CA LEU A 38 -5.584 3.799 6.980 1.00 0.49 C ATOM 703 C LEU A 38 -6.099 2.578 7.744 1.00 0.64 C ATOM 704 O LEU A 38 -7.014 1.899 7.284 1.00 1.30 O ATOM 705 CB LEU A 38 -4.642 3.410 5.838 1.00 0.40 C ATOM 706 CG LEU A 38 -5.330 3.099 4.512 1.00 0.71 C ATOM 707 CD1 LEU A 38 -6.216 4.285 4.105 1.00 0.89 C ATOM 708 CD2 LEU A 38 -4.205 2.900 3.491 1.00 0.71 C ATOM 0 H LEU A 38 -3.955 4.371 8.136 1.00 0.46 H new ATOM 0 HA LEU A 38 -6.485 4.275 6.592 1.00 0.49 H new ATOM 0 HB2 LEU A 38 -3.932 4.222 5.680 1.00 0.40 H new ATOM 0 HB3 LEU A 38 -4.065 2.537 6.144 1.00 0.40 H new ATOM 0 HG LEU A 38 -5.965 2.215 4.577 1.00 0.71 H new ATOM 0 HD11 LEU A 38 -6.708 4.064 3.158 1.00 0.89 H new ATOM 0 HD12 LEU A 38 -6.969 4.457 4.874 1.00 0.89 H new ATOM 0 HD13 LEU A 38 -5.601 5.178 3.994 1.00 0.89 H new ATOM 0 HD21 LEU A 38 -4.635 2.673 2.515 1.00 0.71 H new ATOM 0 HD22 LEU A 38 -3.611 3.811 3.422 1.00 0.71 H new ATOM 0 HD23 LEU A 38 -3.568 2.074 3.808 1.00 0.71 H new ATOM 720 N SER A 39 -5.516 2.305 8.913 1.00 0.65 N ATOM 721 CA SER A 39 -5.903 1.242 9.833 1.00 0.80 C ATOM 722 C SER A 39 -5.548 -0.125 9.244 1.00 0.74 C ATOM 723 O SER A 39 -6.423 -0.959 9.016 1.00 0.90 O ATOM 724 CB SER A 39 -7.377 1.377 10.239 1.00 1.08 C ATOM 725 OG SER A 39 -7.652 0.561 11.360 1.00 2.09 O ATOM 0 H SER A 39 -4.724 2.847 9.257 1.00 0.65 H new ATOM 0 HA SER A 39 -5.333 1.336 10.758 1.00 0.80 H new ATOM 0 HB2 SER A 39 -7.603 2.417 10.473 1.00 1.08 H new ATOM 0 HB3 SER A 39 -8.019 1.091 9.406 1.00 1.08 H new ATOM 0 HG SER A 39 -8.595 0.656 11.611 1.00 2.09 H new ATOM 731 N LEU A 40 -4.250 -0.349 9.020 1.00 0.57 N ATOM 732 CA LEU A 40 -3.689 -1.592 8.490 1.00 0.52 C ATOM 733 C LEU A 40 -2.477 -2.003 9.341 1.00 0.42 C ATOM 734 O LEU A 40 -2.237 -1.408 10.388 1.00 0.51 O ATOM 735 CB LEU A 40 -3.311 -1.374 7.013 1.00 0.60 C ATOM 736 CG LEU A 40 -4.462 -1.617 6.022 1.00 0.76 C ATOM 737 CD1 LEU A 40 -3.984 -1.211 4.614 1.00 0.85 C ATOM 738 CD2 LEU A 40 -4.909 -3.088 6.072 1.00 0.90 C ATOM 0 H LEU A 40 -3.537 0.356 9.210 1.00 0.57 H new ATOM 0 HA LEU A 40 -4.417 -2.402 8.538 1.00 0.52 H new ATOM 0 HB2 LEU A 40 -2.950 -0.353 6.889 1.00 0.60 H new ATOM 0 HB3 LEU A 40 -2.484 -2.037 6.760 1.00 0.60 H new ATOM 0 HG LEU A 40 -5.329 -1.013 6.289 1.00 0.76 H new ATOM 0 HD11 LEU A 40 -4.787 -1.376 3.896 1.00 0.85 H new ATOM 0 HD12 LEU A 40 -3.708 -0.157 4.614 1.00 0.85 H new ATOM 0 HD13 LEU A 40 -3.119 -1.813 4.336 1.00 0.85 H new ATOM 0 HD21 LEU A 40 -5.724 -3.245 5.365 1.00 0.90 H new ATOM 0 HD22 LEU A 40 -4.070 -3.732 5.808 1.00 0.90 H new ATOM 0 HD23 LEU A 40 -5.250 -3.331 7.079 1.00 0.90 H new ATOM 750 N THR A 41 -1.716 -3.018 8.908 1.00 0.54 N ATOM 751 CA THR A 41 -0.458 -3.423 9.527 1.00 0.63 C ATOM 752 C THR A 41 0.674 -3.395 8.492 1.00 0.62 C ATOM 753 O THR A 41 0.431 -3.515 7.286 1.00 0.65 O ATOM 754 CB THR A 41 -0.603 -4.822 10.148 1.00 0.78 C ATOM 755 OG1 THR A 41 -0.918 -5.779 9.155 1.00 1.22 O ATOM 756 CG2 THR A 41 -1.680 -4.848 11.239 1.00 0.85 C ATOM 0 H THR A 41 -1.968 -3.588 8.101 1.00 0.54 H new ATOM 0 HA THR A 41 -0.208 -2.720 10.322 1.00 0.63 H new ATOM 0 HB THR A 41 0.356 -5.072 10.603 1.00 0.78 H new ATOM 0 HG1 THR A 41 -1.005 -6.663 9.569 1.00 1.22 H new ATOM 0 HG21 THR A 41 -1.753 -5.853 11.654 1.00 0.85 H new ATOM 0 HG22 THR A 41 -1.413 -4.147 12.030 1.00 0.85 H new ATOM 0 HG23 THR A 41 -2.640 -4.562 10.809 1.00 0.85 H new ATOM 764 N GLU A 42 1.918 -3.254 8.969 1.00 0.65 N ATOM 765 CA GLU A 42 3.111 -3.151 8.139 1.00 0.71 C ATOM 766 C GLU A 42 3.234 -4.301 7.139 1.00 0.73 C ATOM 767 O GLU A 42 3.710 -4.110 6.015 1.00 0.90 O ATOM 768 CB GLU A 42 4.369 -3.125 9.024 1.00 0.89 C ATOM 769 CG GLU A 42 4.484 -1.840 9.852 1.00 1.97 C ATOM 770 CD GLU A 42 5.835 -1.741 10.555 1.00 2.66 C ATOM 771 OE1 GLU A 42 6.208 -2.705 11.260 1.00 3.26 O ATOM 772 OE2 GLU A 42 6.500 -0.692 10.407 1.00 3.70 O ATOM 0 H GLU A 42 2.120 -3.208 9.968 1.00 0.65 H new ATOM 0 HA GLU A 42 3.020 -2.223 7.574 1.00 0.71 H new ATOM 0 HB2 GLU A 42 4.354 -3.984 9.695 1.00 0.89 H new ATOM 0 HB3 GLU A 42 5.253 -3.227 8.395 1.00 0.89 H new ATOM 0 HG2 GLU A 42 4.347 -0.975 9.203 1.00 1.97 H new ATOM 0 HG3 GLU A 42 3.685 -1.812 10.593 1.00 1.97 H new ATOM 779 N ARG A 43 2.890 -5.511 7.585 1.00 0.72 N ATOM 780 CA ARG A 43 2.891 -6.692 6.740 1.00 0.75 C ATOM 781 C ARG A 43 1.790 -6.584 5.688 1.00 0.69 C ATOM 782 O ARG A 43 2.045 -6.831 4.513 1.00 0.69 O ATOM 783 CB ARG A 43 2.825 -7.976 7.586 1.00 0.88 C ATOM 784 CG ARG A 43 1.620 -8.124 8.532 1.00 1.75 C ATOM 785 CD ARG A 43 0.367 -8.736 7.880 1.00 2.93 C ATOM 786 NE ARG A 43 -0.120 -9.903 8.637 1.00 3.64 N ATOM 787 CZ ARG A 43 0.359 -11.155 8.541 1.00 3.98 C ATOM 788 NH1 ARG A 43 1.318 -11.434 7.651 1.00 3.85 N ATOM 789 NH2 ARG A 43 -0.112 -12.119 9.340 1.00 5.11 N ATOM 0 H ARG A 43 2.603 -5.693 8.547 1.00 0.72 H new ATOM 0 HA ARG A 43 3.833 -6.753 6.195 1.00 0.75 H new ATOM 0 HB2 ARG A 43 2.831 -8.830 6.908 1.00 0.88 H new ATOM 0 HB3 ARG A 43 3.735 -8.036 8.183 1.00 0.88 H new ATOM 0 HG2 ARG A 43 1.913 -8.745 9.379 1.00 1.75 H new ATOM 0 HG3 ARG A 43 1.364 -7.142 8.930 1.00 1.75 H new ATOM 0 HD2 ARG A 43 -0.420 -7.983 7.824 1.00 2.93 H new ATOM 0 HD3 ARG A 43 0.597 -9.034 6.857 1.00 2.93 H new ATOM 0 HE ARG A 43 -0.887 -9.747 9.291 1.00 3.64 H new ATOM 0 HH11 ARG A 43 1.684 -10.697 7.048 1.00 3.85 H new ATOM 0 HH12 ARG A 43 1.684 -12.383 7.576 1.00 3.85 H new ATOM 0 HH21 ARG A 43 -0.837 -11.905 10.025 1.00 5.11 H new ATOM 0 HH22 ARG A 43 0.254 -13.068 9.264 1.00 5.11 H new ATOM 803 N GLN A 44 0.573 -6.211 6.098 1.00 0.66 N ATOM 804 CA GLN A 44 -0.561 -6.180 5.189 1.00 0.62 C ATOM 805 C GLN A 44 -0.280 -5.217 4.041 1.00 0.54 C ATOM 806 O GLN A 44 -0.412 -5.567 2.869 1.00 0.53 O ATOM 807 CB GLN A 44 -1.844 -5.802 5.941 1.00 0.66 C ATOM 808 CG GLN A 44 -3.054 -5.808 5.000 1.00 1.98 C ATOM 809 CD GLN A 44 -3.164 -7.127 4.255 1.00 2.55 C ATOM 810 OE1 GLN A 44 -2.758 -7.242 3.106 1.00 4.20 O ATOM 811 NE2 GLN A 44 -3.677 -8.155 4.914 1.00 2.32 N ATOM 0 H GLN A 44 0.355 -5.928 7.054 1.00 0.66 H new ATOM 0 HA GLN A 44 -0.710 -7.174 4.768 1.00 0.62 H new ATOM 0 HB2 GLN A 44 -2.011 -6.504 6.758 1.00 0.66 H new ATOM 0 HB3 GLN A 44 -1.731 -4.814 6.387 1.00 0.66 H new ATOM 0 HG2 GLN A 44 -3.965 -5.634 5.573 1.00 1.98 H new ATOM 0 HG3 GLN A 44 -2.966 -4.990 4.285 1.00 1.98 H new ATOM 0 HE21 GLN A 44 -4.008 -8.033 5.871 1.00 2.32 H new ATOM 0 HE22 GLN A 44 -3.741 -9.068 4.465 1.00 2.32 H new ATOM 820 N ILE A 45 0.159 -4.008 4.395 1.00 0.53 N ATOM 821 CA ILE A 45 0.558 -3.018 3.410 1.00 0.51 C ATOM 822 C ILE A 45 1.578 -3.657 2.457 1.00 0.46 C ATOM 823 O ILE A 45 1.423 -3.583 1.239 1.00 0.42 O ATOM 824 CB ILE A 45 1.095 -1.764 4.123 1.00 0.61 C ATOM 825 CG1 ILE A 45 0.012 -1.140 5.033 1.00 0.83 C ATOM 826 CG2 ILE A 45 1.676 -0.768 3.108 1.00 0.60 C ATOM 827 CD1 ILE A 45 -0.591 0.174 4.530 1.00 0.84 C ATOM 0 H ILE A 45 0.245 -3.696 5.362 1.00 0.53 H new ATOM 0 HA ILE A 45 -0.292 -2.692 2.811 1.00 0.51 H new ATOM 0 HB ILE A 45 1.916 -2.054 4.778 1.00 0.61 H new ATOM 0 HG12 ILE A 45 -0.793 -1.864 5.160 1.00 0.83 H new ATOM 0 HG13 ILE A 45 0.445 -0.968 6.018 1.00 0.83 H new ATOM 0 HG21 ILE A 45 2.050 0.111 3.634 1.00 0.60 H new ATOM 0 HG22 ILE A 45 2.493 -1.240 2.563 1.00 0.60 H new ATOM 0 HG23 ILE A 45 0.898 -0.467 2.407 1.00 0.60 H new ATOM 0 HD11 ILE A 45 -1.339 0.527 5.240 1.00 0.84 H new ATOM 0 HD12 ILE A 45 0.196 0.921 4.431 1.00 0.84 H new ATOM 0 HD13 ILE A 45 -1.060 0.011 3.560 1.00 0.84 H new ATOM 839 N LYS A 46 2.594 -4.337 3.001 1.00 0.46 N ATOM 840 CA LYS A 46 3.587 -5.006 2.175 1.00 0.48 C ATOM 841 C LYS A 46 2.952 -6.010 1.198 1.00 0.43 C ATOM 842 O LYS A 46 3.270 -5.951 0.012 1.00 0.47 O ATOM 843 CB LYS A 46 4.684 -5.646 3.034 1.00 0.58 C ATOM 844 CG LYS A 46 5.980 -5.829 2.225 1.00 0.63 C ATOM 845 CD LYS A 46 6.720 -7.111 2.634 1.00 1.86 C ATOM 846 CE LYS A 46 7.223 -7.060 4.085 1.00 2.56 C ATOM 847 NZ LYS A 46 7.333 -8.409 4.681 1.00 3.78 N ATOM 0 H LYS A 46 2.744 -4.434 4.005 1.00 0.46 H new ATOM 0 HA LYS A 46 4.062 -4.243 1.559 1.00 0.48 H new ATOM 0 HB2 LYS A 46 4.880 -5.021 3.905 1.00 0.58 H new ATOM 0 HB3 LYS A 46 4.343 -6.612 3.405 1.00 0.58 H new ATOM 0 HG2 LYS A 46 5.744 -5.867 1.161 1.00 0.63 H new ATOM 0 HG3 LYS A 46 6.630 -4.968 2.377 1.00 0.63 H new ATOM 0 HD2 LYS A 46 6.054 -7.966 2.513 1.00 1.86 H new ATOM 0 HD3 LYS A 46 7.566 -7.268 1.965 1.00 1.86 H new ATOM 0 HE2 LYS A 46 8.196 -6.570 4.114 1.00 2.56 H new ATOM 0 HE3 LYS A 46 6.543 -6.454 4.683 1.00 2.56 H new ATOM 0 HZ1 LYS A 46 7.675 -8.329 5.660 1.00 3.78 H new ATOM 0 HZ2 LYS A 46 6.399 -8.867 4.677 1.00 3.78 H new ATOM 0 HZ3 LYS A 46 8.002 -8.980 4.126 1.00 3.78 H new ATOM 861 N ILE A 47 2.095 -6.938 1.650 1.00 0.43 N ATOM 862 CA ILE A 47 1.383 -7.835 0.751 1.00 0.40 C ATOM 863 C ILE A 47 0.638 -7.073 -0.349 1.00 0.34 C ATOM 864 O ILE A 47 0.795 -7.408 -1.525 1.00 0.35 O ATOM 865 CB ILE A 47 0.459 -8.763 1.558 1.00 0.46 C ATOM 866 CG1 ILE A 47 1.310 -9.811 2.306 1.00 0.57 C ATOM 867 CG2 ILE A 47 -0.530 -9.501 0.635 1.00 0.60 C ATOM 868 CD1 ILE A 47 1.324 -9.695 3.832 1.00 1.99 C ATOM 0 H ILE A 47 1.883 -7.081 2.638 1.00 0.43 H new ATOM 0 HA ILE A 47 2.113 -8.458 0.234 1.00 0.40 H new ATOM 0 HB ILE A 47 -0.104 -8.151 2.263 1.00 0.46 H new ATOM 0 HG12 ILE A 47 0.946 -10.803 2.040 1.00 0.57 H new ATOM 0 HG13 ILE A 47 2.337 -9.741 1.946 1.00 0.57 H new ATOM 0 HG21 ILE A 47 -1.170 -10.150 1.233 1.00 0.60 H new ATOM 0 HG22 ILE A 47 -1.144 -8.774 0.104 1.00 0.60 H new ATOM 0 HG23 ILE A 47 0.024 -10.102 -0.086 1.00 0.60 H new ATOM 0 HD11 ILE A 47 1.953 -10.481 4.251 1.00 1.99 H new ATOM 0 HD12 ILE A 47 1.721 -8.721 4.119 1.00 1.99 H new ATOM 0 HD13 ILE A 47 0.309 -9.800 4.214 1.00 1.99 H new ATOM 880 N TRP A 48 -0.170 -6.066 -0.001 1.00 0.33 N ATOM 881 CA TRP A 48 -0.884 -5.308 -1.022 1.00 0.34 C ATOM 882 C TRP A 48 0.113 -4.740 -2.043 1.00 0.34 C ATOM 883 O TRP A 48 -0.064 -4.914 -3.252 1.00 0.33 O ATOM 884 CB TRP A 48 -1.772 -4.232 -0.386 1.00 0.39 C ATOM 885 CG TRP A 48 -2.671 -3.504 -1.346 1.00 0.44 C ATOM 886 CD1 TRP A 48 -4.020 -3.597 -1.409 1.00 0.57 C ATOM 887 CD2 TRP A 48 -2.296 -2.530 -2.362 1.00 0.49 C ATOM 888 NE1 TRP A 48 -4.502 -2.767 -2.405 1.00 0.62 N ATOM 889 CE2 TRP A 48 -3.472 -2.104 -3.051 1.00 0.55 C ATOM 890 CE3 TRP A 48 -1.076 -1.922 -2.729 1.00 0.60 C ATOM 891 CZ2 TRP A 48 -3.419 -1.159 -4.089 1.00 0.63 C ATOM 892 CZ3 TRP A 48 -1.008 -0.996 -3.777 1.00 0.69 C ATOM 893 CH2 TRP A 48 -2.179 -0.610 -4.439 1.00 0.67 C ATOM 0 H TRP A 48 -0.341 -5.765 0.958 1.00 0.33 H new ATOM 0 HA TRP A 48 -1.557 -5.972 -1.564 1.00 0.34 H new ATOM 0 HB2 TRP A 48 -2.388 -4.698 0.383 1.00 0.39 H new ATOM 0 HB3 TRP A 48 -1.134 -3.504 0.114 1.00 0.39 H new ATOM 0 HD1 TRP A 48 -4.629 -4.225 -0.776 1.00 0.57 H new ATOM 0 HE1 TRP A 48 -5.490 -2.657 -2.634 1.00 0.62 H new ATOM 0 HE3 TRP A 48 -0.176 -2.177 -2.190 1.00 0.60 H new ATOM 0 HZ2 TRP A 48 -4.318 -0.861 -4.608 1.00 0.63 H new ATOM 0 HZ3 TRP A 48 -0.056 -0.581 -4.073 1.00 0.69 H new ATOM 0 HH2 TRP A 48 -2.126 0.122 -5.231 1.00 0.67 H new ATOM 904 N PHE A 49 1.185 -4.096 -1.563 1.00 0.41 N ATOM 905 CA PHE A 49 2.236 -3.560 -2.425 1.00 0.49 C ATOM 906 C PHE A 49 2.798 -4.662 -3.325 1.00 0.49 C ATOM 907 O PHE A 49 2.962 -4.446 -4.521 1.00 0.52 O ATOM 908 CB PHE A 49 3.346 -2.879 -1.604 1.00 0.62 C ATOM 909 CG PHE A 49 3.198 -1.370 -1.453 1.00 0.68 C ATOM 910 CD1 PHE A 49 2.386 -0.841 -0.443 1.00 1.61 C ATOM 911 CD2 PHE A 49 3.909 -0.505 -2.308 1.00 2.00 C ATOM 912 CE1 PHE A 49 2.309 0.546 -0.267 1.00 1.72 C ATOM 913 CE2 PHE A 49 3.758 0.888 -2.187 1.00 2.05 C ATOM 914 CZ PHE A 49 2.944 1.411 -1.172 1.00 1.02 C ATOM 0 H PHE A 49 1.344 -3.934 -0.569 1.00 0.41 H new ATOM 0 HA PHE A 49 1.797 -2.792 -3.062 1.00 0.49 H new ATOM 0 HB2 PHE A 49 3.371 -3.328 -0.611 1.00 0.62 H new ATOM 0 HB3 PHE A 49 4.307 -3.090 -2.074 1.00 0.62 H new ATOM 0 HD1 PHE A 49 1.821 -1.501 0.199 1.00 1.61 H new ATOM 0 HD2 PHE A 49 4.571 -0.912 -3.058 1.00 2.00 H new ATOM 0 HE1 PHE A 49 1.759 0.952 0.569 1.00 1.72 H new ATOM 0 HE2 PHE A 49 4.266 1.551 -2.872 1.00 2.05 H new ATOM 0 HZ PHE A 49 2.806 2.479 -1.087 1.00 1.02 H new ATOM 924 N GLN A 50 3.089 -5.837 -2.766 1.00 0.52 N ATOM 925 CA GLN A 50 3.549 -7.004 -3.510 1.00 0.64 C ATOM 926 C GLN A 50 2.605 -7.307 -4.671 1.00 0.60 C ATOM 927 O GLN A 50 3.028 -7.395 -5.823 1.00 0.70 O ATOM 928 CB GLN A 50 3.671 -8.208 -2.560 1.00 0.71 C ATOM 929 CG GLN A 50 5.119 -8.687 -2.441 1.00 0.90 C ATOM 930 CD GLN A 50 5.250 -9.742 -1.350 1.00 1.10 C ATOM 931 OE1 GLN A 50 5.483 -10.912 -1.628 1.00 2.30 O ATOM 932 NE2 GLN A 50 5.093 -9.339 -0.092 1.00 1.61 N ATOM 0 H GLN A 50 3.009 -6.005 -1.763 1.00 0.52 H new ATOM 0 HA GLN A 50 4.532 -6.796 -3.932 1.00 0.64 H new ATOM 0 HB2 GLN A 50 3.296 -7.934 -1.574 1.00 0.71 H new ATOM 0 HB3 GLN A 50 3.046 -9.024 -2.923 1.00 0.71 H new ATOM 0 HG2 GLN A 50 5.450 -9.099 -3.394 1.00 0.90 H new ATOM 0 HG3 GLN A 50 5.769 -7.842 -2.216 1.00 0.90 H new ATOM 0 HE21 GLN A 50 4.900 -8.358 0.109 1.00 1.61 H new ATOM 0 HE22 GLN A 50 5.166 -10.011 0.672 1.00 1.61 H new ATOM 941 N ASN A 51 1.317 -7.441 -4.360 1.00 0.53 N ATOM 942 CA ASN A 51 0.285 -7.727 -5.347 1.00 0.60 C ATOM 943 C ASN A 51 0.328 -6.671 -6.453 1.00 0.58 C ATOM 944 O ASN A 51 0.326 -6.979 -7.646 1.00 0.71 O ATOM 945 CB ASN A 51 -1.088 -7.759 -4.655 1.00 0.63 C ATOM 946 CG ASN A 51 -2.050 -8.776 -5.258 1.00 0.90 C ATOM 947 OD1 ASN A 51 -1.883 -9.235 -6.385 1.00 1.06 O ATOM 948 ND2 ASN A 51 -3.073 -9.147 -4.492 1.00 1.33 N ATOM 0 H ASN A 51 0.961 -7.353 -3.408 1.00 0.53 H new ATOM 0 HA ASN A 51 0.461 -8.702 -5.803 1.00 0.60 H new ATOM 0 HB2 ASN A 51 -0.948 -7.986 -3.598 1.00 0.63 H new ATOM 0 HB3 ASN A 51 -1.538 -6.768 -4.712 1.00 0.63 H new ATOM 0 HD21 ASN A 51 -3.746 -9.831 -4.837 1.00 1.33 H new ATOM 0 HD22 ASN A 51 -3.184 -8.747 -3.560 1.00 1.33 H new ATOM 955 N ARG A 52 0.363 -5.401 -6.045 1.00 0.47 N ATOM 956 CA ARG A 52 0.445 -4.278 -6.963 1.00 0.48 C ATOM 957 C ARG A 52 1.707 -4.390 -7.825 1.00 0.57 C ATOM 958 O ARG A 52 1.621 -4.141 -9.016 1.00 0.50 O ATOM 959 CB ARG A 52 0.377 -2.964 -6.181 1.00 0.70 C ATOM 960 CG ARG A 52 0.276 -1.702 -7.053 1.00 1.38 C ATOM 961 CD ARG A 52 -1.098 -1.426 -7.669 1.00 1.44 C ATOM 962 NE ARG A 52 -1.334 0.030 -7.721 1.00 2.56 N ATOM 963 CZ ARG A 52 -0.896 0.913 -8.636 1.00 4.07 C ATOM 964 NH1 ARG A 52 -0.348 0.481 -9.774 1.00 4.69 N ATOM 965 NH2 ARG A 52 -0.995 2.229 -8.425 1.00 5.40 N ATOM 0 H ARG A 52 0.335 -5.128 -5.063 1.00 0.47 H new ATOM 0 HA ARG A 52 -0.405 -4.293 -7.645 1.00 0.48 H new ATOM 0 HB2 ARG A 52 -0.484 -2.998 -5.514 1.00 0.70 H new ATOM 0 HB3 ARG A 52 1.264 -2.885 -5.552 1.00 0.70 H new ATOM 0 HG2 ARG A 52 0.561 -0.841 -6.448 1.00 1.38 H new ATOM 0 HG3 ARG A 52 1.005 -1.781 -7.859 1.00 1.38 H new ATOM 0 HD2 ARG A 52 -1.150 -1.849 -8.672 1.00 1.44 H new ATOM 0 HD3 ARG A 52 -1.876 -1.910 -7.079 1.00 1.44 H new ATOM 0 HE ARG A 52 -1.902 0.416 -6.967 1.00 2.56 H new ATOM 0 HH11 ARG A 52 -0.261 -0.520 -9.950 1.00 4.69 H new ATOM 0 HH12 ARG A 52 -0.016 1.152 -10.467 1.00 4.69 H new ATOM 0 HH21 ARG A 52 -1.408 2.577 -7.560 1.00 5.40 H new ATOM 0 HH22 ARG A 52 -0.658 2.885 -9.129 1.00 5.40 H new ATOM 979 N ARG A 53 2.871 -4.738 -7.259 1.00 0.82 N ATOM 980 CA ARG A 53 4.125 -4.897 -8.003 1.00 1.01 C ATOM 981 C ARG A 53 3.968 -5.990 -9.060 1.00 1.02 C ATOM 982 O ARG A 53 4.359 -5.799 -10.215 1.00 1.13 O ATOM 983 CB ARG A 53 5.308 -5.242 -7.078 1.00 1.59 C ATOM 984 CG ARG A 53 5.593 -4.183 -6.000 1.00 1.48 C ATOM 985 CD ARG A 53 6.909 -3.395 -6.141 1.00 1.19 C ATOM 986 NE ARG A 53 6.642 -1.973 -6.423 1.00 2.36 N ATOM 987 CZ ARG A 53 7.313 -0.921 -5.922 1.00 3.34 C ATOM 988 NH1 ARG A 53 8.517 -1.046 -5.353 1.00 3.05 N ATOM 989 NH2 ARG A 53 6.769 0.293 -5.979 1.00 5.30 N ATOM 0 H ARG A 53 2.968 -4.919 -6.260 1.00 0.82 H new ATOM 0 HA ARG A 53 4.343 -3.942 -8.481 1.00 1.01 H new ATOM 0 HB2 ARG A 53 5.108 -6.196 -6.591 1.00 1.59 H new ATOM 0 HB3 ARG A 53 6.203 -5.376 -7.686 1.00 1.59 H new ATOM 0 HG2 ARG A 53 4.768 -3.471 -5.995 1.00 1.48 H new ATOM 0 HG3 ARG A 53 5.594 -4.677 -5.028 1.00 1.48 H new ATOM 0 HD2 ARG A 53 7.492 -3.485 -5.224 1.00 1.19 H new ATOM 0 HD3 ARG A 53 7.510 -3.823 -6.944 1.00 1.19 H new ATOM 0 HE ARG A 53 5.873 -1.767 -7.061 1.00 2.36 H new ATOM 0 HH11 ARG A 53 8.957 -1.964 -5.288 1.00 3.05 H new ATOM 0 HH12 ARG A 53 8.995 -0.224 -4.984 1.00 3.05 H new ATOM 0 HH21 ARG A 53 5.849 0.420 -6.401 1.00 5.30 H new ATOM 0 HH22 ARG A 53 7.272 1.096 -5.601 1.00 5.30 H new ATOM 1003 N MET A 54 3.387 -7.124 -8.654 1.00 1.07 N ATOM 1004 CA MET A 54 3.013 -8.200 -9.556 1.00 1.28 C ATOM 1005 C MET A 54 2.164 -7.642 -10.704 1.00 1.16 C ATOM 1006 O MET A 54 2.475 -7.899 -11.866 1.00 1.42 O ATOM 1007 CB MET A 54 2.348 -9.350 -8.770 1.00 1.40 C ATOM 1008 CG MET A 54 1.146 -9.993 -9.472 1.00 1.92 C ATOM 1009 SD MET A 54 0.568 -11.550 -8.753 1.00 2.44 S ATOM 1010 CE MET A 54 -1.081 -11.625 -9.485 1.00 4.65 C ATOM 0 H MET A 54 3.164 -7.315 -7.677 1.00 1.07 H new ATOM 0 HA MET A 54 3.897 -8.637 -10.019 1.00 1.28 H new ATOM 0 HB2 MET A 54 3.095 -10.121 -8.578 1.00 1.40 H new ATOM 0 HB3 MET A 54 2.025 -8.971 -7.800 1.00 1.40 H new ATOM 0 HG2 MET A 54 0.320 -9.281 -9.467 1.00 1.92 H new ATOM 0 HG3 MET A 54 1.408 -10.169 -10.515 1.00 1.92 H new ATOM 0 HE1 MET A 54 -1.588 -12.529 -9.148 1.00 4.65 H new ATOM 0 HE2 MET A 54 -1.656 -10.751 -9.178 1.00 4.65 H new ATOM 0 HE3 MET A 54 -0.996 -11.640 -10.572 1.00 4.65 H new ATOM 1020 N LYS A 55 1.101 -6.888 -10.402 1.00 0.91 N ATOM 1021 CA LYS A 55 0.240 -6.380 -11.464 1.00 1.04 C ATOM 1022 C LYS A 55 0.981 -5.371 -12.343 1.00 1.00 C ATOM 1023 O LYS A 55 1.034 -5.570 -13.545 1.00 1.19 O ATOM 1024 CB LYS A 55 -1.092 -5.838 -10.935 1.00 1.08 C ATOM 1025 CG LYS A 55 -2.203 -6.058 -11.981 1.00 1.51 C ATOM 1026 CD LYS A 55 -2.636 -7.521 -12.202 1.00 1.65 C ATOM 1027 CE LYS A 55 -2.944 -8.273 -10.900 1.00 2.53 C ATOM 1028 NZ LYS A 55 -3.883 -7.518 -10.047 1.00 3.37 N ATOM 0 H LYS A 55 0.825 -6.624 -9.456 1.00 0.91 H new ATOM 0 HA LYS A 55 -0.022 -7.227 -12.099 1.00 1.04 H new ATOM 0 HB2 LYS A 55 -1.354 -6.339 -10.003 1.00 1.08 H new ATOM 0 HB3 LYS A 55 -0.998 -4.776 -10.710 1.00 1.08 H new ATOM 0 HG2 LYS A 55 -3.078 -5.481 -11.681 1.00 1.51 H new ATOM 0 HG3 LYS A 55 -1.865 -5.651 -12.934 1.00 1.51 H new ATOM 0 HD2 LYS A 55 -3.520 -7.537 -12.839 1.00 1.65 H new ATOM 0 HD3 LYS A 55 -1.847 -8.048 -12.738 1.00 1.65 H new ATOM 0 HE2 LYS A 55 -3.369 -9.249 -11.134 1.00 2.53 H new ATOM 0 HE3 LYS A 55 -2.018 -8.451 -10.354 1.00 2.53 H new ATOM 0 HZ1 LYS A 55 -4.486 -8.183 -9.522 1.00 3.37 H new ATOM 0 HZ2 LYS A 55 -3.347 -6.932 -9.375 1.00 3.37 H new ATOM 0 HZ3 LYS A 55 -4.478 -6.907 -10.642 1.00 3.37 H new ATOM 1042 N TRP A 56 1.655 -4.384 -11.747 1.00 0.79 N ATOM 1043 CA TRP A 56 2.569 -3.463 -12.413 1.00 0.80 C ATOM 1044 C TRP A 56 3.426 -4.199 -13.453 1.00 1.12 C ATOM 1045 O TRP A 56 3.252 -4.011 -14.656 1.00 1.38 O ATOM 1046 CB TRP A 56 3.425 -2.710 -11.382 1.00 0.69 C ATOM 1047 CG TRP A 56 3.637 -1.255 -11.660 1.00 0.74 C ATOM 1048 CD1 TRP A 56 2.674 -0.309 -11.692 1.00 0.83 C ATOM 1049 CD2 TRP A 56 4.885 -0.565 -11.960 1.00 0.88 C ATOM 1050 NE1 TRP A 56 3.249 0.926 -11.921 1.00 1.03 N ATOM 1051 CE2 TRP A 56 4.609 0.825 -12.103 1.00 1.04 C ATOM 1052 CE3 TRP A 56 6.226 -0.972 -12.125 1.00 1.00 C ATOM 1053 CZ2 TRP A 56 5.609 1.769 -12.366 1.00 1.26 C ATOM 1054 CZ3 TRP A 56 7.228 -0.042 -12.457 1.00 1.19 C ATOM 1055 CH2 TRP A 56 6.928 1.329 -12.553 1.00 1.30 C ATOM 0 H TRP A 56 1.573 -4.200 -10.747 1.00 0.79 H new ATOM 0 HA TRP A 56 1.984 -2.719 -12.953 1.00 0.80 H new ATOM 0 HB2 TRP A 56 2.956 -2.810 -10.403 1.00 0.69 H new ATOM 0 HB3 TRP A 56 4.399 -3.196 -11.320 1.00 0.69 H new ATOM 0 HD1 TRP A 56 1.618 -0.490 -11.559 1.00 0.83 H new ATOM 0 HE1 TRP A 56 2.730 1.804 -11.951 1.00 1.03 H new ATOM 0 HE3 TRP A 56 6.487 -2.012 -11.995 1.00 1.00 H new ATOM 0 HZ2 TRP A 56 5.369 2.820 -12.424 1.00 1.26 H new ATOM 0 HZ3 TRP A 56 8.236 -0.384 -12.640 1.00 1.19 H new ATOM 0 HH2 TRP A 56 7.711 2.041 -12.770 1.00 1.30 H new