USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 461 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 41 THR OG1 : rot -66:sc= 1.25 USER MOD Set 1.2: A 44 GLN : amide:sc= 0.536 K(o=1.8,f=-6.8!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.235 USER MOD Single : A 11 TYR OH : rot 30:sc= 1.24 USER MOD Single : A 12 GLN : amide:sc= -5! C(o=-5!,f=-5.5!) USER MOD Single : A 13 THR OG1 : rot -43:sc= 0.777 USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0.362 (180deg=0.142) USER MOD Single : A 21 HIS : no HE2:sc= 1.12 K(o=1.1,f=-3.4!) USER MOD Single : A 23 ASN : amide:sc= 0.92 K(o=0.92,f=-0.25) USER MOD Single : A 25 TYR OH : rot 30:sc= -0.538 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.113 USER MOD Single : A 36 HIS : no HD1:sc= -0.342 X(o=-0.34,f=0) USER MOD Single : A 39 CYS SG : rot 180:sc= -0.0249 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 51 ASN : amide:sc= -0.0381 K(o=-0.038,f=-0.67) USER MOD Single : A 54 MET CE :methyl 176:sc= 0 (180deg=-0.025) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -3.951 -3.646 11.928 1.00 0.89 N ATOM 153 CA TYR A 8 -4.734 -3.509 10.709 1.00 0.82 C ATOM 154 C TYR A 8 -5.801 -4.606 10.694 1.00 0.80 C ATOM 155 O TYR A 8 -5.702 -5.569 11.453 1.00 0.98 O ATOM 156 CB TYR A 8 -3.800 -3.637 9.499 1.00 0.91 C ATOM 157 CG TYR A 8 -2.562 -2.760 9.583 1.00 0.97 C ATOM 158 CD1 TYR A 8 -2.699 -1.371 9.765 1.00 1.61 C ATOM 159 CD2 TYR A 8 -1.293 -3.354 9.716 1.00 2.46 C ATOM 160 CE1 TYR A 8 -1.595 -0.587 10.132 1.00 1.69 C ATOM 161 CE2 TYR A 8 -0.187 -2.570 10.083 1.00 2.52 C ATOM 162 CZ TYR A 8 -0.350 -1.198 10.328 1.00 1.26 C ATOM 163 OH TYR A 8 0.720 -0.457 10.732 1.00 1.46 O ATOM 0 HA TYR A 8 -5.223 -2.536 10.667 1.00 0.82 H new ATOM 0 HB2 TYR A 8 -3.490 -4.677 9.399 1.00 0.91 H new ATOM 0 HB3 TYR A 8 -4.354 -3.381 8.596 1.00 0.91 H new ATOM 0 HD1 TYR A 8 -3.662 -0.905 9.621 1.00 1.61 H new ATOM 0 HD2 TYR A 8 -1.170 -4.412 9.536 1.00 2.46 H new ATOM 0 HE1 TYR A 8 -1.704 0.480 10.262 1.00 1.69 H new ATOM 0 HE2 TYR A 8 0.789 -3.023 10.177 1.00 2.52 H new ATOM 0 HH TYR A 8 1.505 -1.037 10.820 1.00 1.46 H new ATOM 173 N THR A 9 -6.801 -4.483 9.819 1.00 0.70 N ATOM 174 CA THR A 9 -7.746 -5.560 9.554 1.00 0.70 C ATOM 175 C THR A 9 -7.196 -6.386 8.394 1.00 0.63 C ATOM 176 O THR A 9 -6.435 -5.880 7.567 1.00 0.59 O ATOM 177 CB THR A 9 -9.135 -4.985 9.239 1.00 0.77 C ATOM 178 OG1 THR A 9 -9.020 -3.868 8.387 1.00 1.05 O ATOM 179 CG2 THR A 9 -9.864 -4.564 10.517 1.00 0.97 C ATOM 0 H THR A 9 -6.975 -3.636 9.278 1.00 0.70 H new ATOM 0 HA THR A 9 -7.863 -6.200 10.429 1.00 0.70 H new ATOM 0 HB THR A 9 -9.711 -5.768 8.747 1.00 0.77 H new ATOM 0 HG1 THR A 9 -9.912 -3.512 8.192 1.00 1.05 H new ATOM 0 HG21 THR A 9 -10.844 -4.161 10.261 1.00 0.97 H new ATOM 0 HG22 THR A 9 -9.986 -5.430 11.168 1.00 0.97 H new ATOM 0 HG23 THR A 9 -9.282 -3.801 11.034 1.00 0.97 H new ATOM 187 N ARG A 10 -7.588 -7.661 8.310 1.00 0.64 N ATOM 188 CA ARG A 10 -7.168 -8.498 7.205 1.00 0.60 C ATOM 189 C ARG A 10 -7.605 -7.841 5.896 1.00 0.58 C ATOM 190 O ARG A 10 -6.831 -7.802 4.946 1.00 0.58 O ATOM 191 CB ARG A 10 -7.715 -9.928 7.376 1.00 0.69 C ATOM 192 CG ARG A 10 -6.918 -10.951 6.554 1.00 0.91 C ATOM 193 CD ARG A 10 -7.355 -11.003 5.084 1.00 1.72 C ATOM 194 NE ARG A 10 -8.325 -12.079 4.840 1.00 2.48 N ATOM 195 CZ ARG A 10 -8.026 -13.315 4.406 1.00 3.42 C ATOM 196 NH1 ARG A 10 -6.750 -13.707 4.331 1.00 3.98 N ATOM 197 NH2 ARG A 10 -9.009 -14.152 4.052 1.00 4.46 N ATOM 0 H ARG A 10 -8.190 -8.124 8.991 1.00 0.64 H new ATOM 0 HA ARG A 10 -6.082 -8.591 7.185 1.00 0.60 H new ATOM 0 HB2 ARG A 10 -7.682 -10.205 8.430 1.00 0.69 H new ATOM 0 HB3 ARG A 10 -8.761 -9.955 7.072 1.00 0.69 H new ATOM 0 HG2 ARG A 10 -5.858 -10.704 6.604 1.00 0.91 H new ATOM 0 HG3 ARG A 10 -7.037 -11.939 6.999 1.00 0.91 H new ATOM 0 HD2 ARG A 10 -7.795 -10.046 4.802 1.00 1.72 H new ATOM 0 HD3 ARG A 10 -6.481 -11.151 4.450 1.00 1.72 H new ATOM 0 HE ARG A 10 -9.308 -11.870 5.015 1.00 2.48 H new ATOM 0 HH11 ARG A 10 -6.003 -13.068 4.603 1.00 3.98 H new ATOM 0 HH12 ARG A 10 -6.523 -14.645 4.002 1.00 3.98 H new ATOM 0 HH21 ARG A 10 -9.982 -13.851 4.112 1.00 4.46 H new ATOM 0 HH22 ARG A 10 -8.785 -15.091 3.722 1.00 4.46 H new ATOM 211 N TYR A 11 -8.835 -7.313 5.855 1.00 0.60 N ATOM 212 CA TYR A 11 -9.374 -6.627 4.683 1.00 0.63 C ATOM 213 C TYR A 11 -8.412 -5.538 4.205 1.00 0.54 C ATOM 214 O TYR A 11 -8.140 -5.390 3.015 1.00 0.58 O ATOM 215 CB TYR A 11 -10.743 -6.013 5.002 1.00 0.76 C ATOM 216 CG TYR A 11 -11.393 -5.369 3.790 1.00 0.83 C ATOM 217 CD1 TYR A 11 -11.091 -4.038 3.436 1.00 1.98 C ATOM 218 CD2 TYR A 11 -12.180 -6.154 2.929 1.00 1.71 C ATOM 219 CE1 TYR A 11 -11.514 -3.525 2.196 1.00 1.94 C ATOM 220 CE2 TYR A 11 -12.652 -5.619 1.720 1.00 1.85 C ATOM 221 CZ TYR A 11 -12.287 -4.320 1.333 1.00 1.05 C ATOM 222 OH TYR A 11 -12.745 -3.829 0.151 1.00 1.24 O ATOM 0 H TYR A 11 -9.485 -7.352 6.640 1.00 0.60 H new ATOM 0 HA TYR A 11 -9.494 -7.361 3.886 1.00 0.63 H new ATOM 0 HB2 TYR A 11 -11.402 -6.788 5.394 1.00 0.76 H new ATOM 0 HB3 TYR A 11 -10.628 -5.266 5.787 1.00 0.76 H new ATOM 0 HD1 TYR A 11 -10.534 -3.412 4.117 1.00 1.98 H new ATOM 0 HD2 TYR A 11 -12.422 -7.171 3.199 1.00 1.71 H new ATOM 0 HE1 TYR A 11 -11.244 -2.520 1.907 1.00 1.94 H new ATOM 0 HE2 TYR A 11 -13.298 -6.208 1.086 1.00 1.85 H new ATOM 0 HH TYR A 11 -12.120 -3.155 -0.187 1.00 1.24 H new ATOM 232 N GLN A 12 -7.901 -4.763 5.157 1.00 0.53 N ATOM 233 CA GLN A 12 -7.011 -3.666 4.863 1.00 0.54 C ATOM 234 C GLN A 12 -5.772 -4.174 4.120 1.00 0.49 C ATOM 235 O GLN A 12 -5.512 -3.740 2.996 1.00 0.51 O ATOM 236 CB GLN A 12 -6.671 -2.983 6.180 1.00 0.62 C ATOM 237 CG GLN A 12 -5.994 -1.641 5.969 1.00 0.87 C ATOM 238 CD GLN A 12 -5.347 -1.198 7.265 1.00 1.89 C ATOM 239 OE1 GLN A 12 -4.141 -0.999 7.311 1.00 3.29 O ATOM 240 NE2 GLN A 12 -6.137 -1.061 8.328 1.00 1.85 N ATOM 0 H GLN A 12 -8.098 -4.885 6.150 1.00 0.53 H new ATOM 0 HA GLN A 12 -7.481 -2.938 4.202 1.00 0.54 H new ATOM 0 HB2 GLN A 12 -7.583 -2.841 6.760 1.00 0.62 H new ATOM 0 HB3 GLN A 12 -6.018 -3.630 6.765 1.00 0.62 H new ATOM 0 HG2 GLN A 12 -5.243 -1.719 5.182 1.00 0.87 H new ATOM 0 HG3 GLN A 12 -6.723 -0.900 5.641 1.00 0.87 H new ATOM 0 HE21 GLN A 12 -7.138 -1.237 8.245 1.00 1.85 H new ATOM 0 HE22 GLN A 12 -5.741 -0.780 9.225 1.00 1.85 H new ATOM 249 N THR A 13 -5.010 -5.098 4.725 1.00 0.46 N ATOM 250 CA THR A 13 -3.783 -5.536 4.056 1.00 0.41 C ATOM 251 C THR A 13 -4.158 -6.312 2.803 1.00 0.44 C ATOM 252 O THR A 13 -3.437 -6.240 1.825 1.00 0.46 O ATOM 253 CB THR A 13 -2.792 -6.295 4.970 1.00 0.51 C ATOM 254 OG1 THR A 13 -1.708 -5.438 5.277 1.00 0.54 O ATOM 255 CG2 THR A 13 -2.140 -7.525 4.331 1.00 0.61 C ATOM 0 H THR A 13 -5.208 -5.534 5.626 1.00 0.46 H new ATOM 0 HA THR A 13 -3.220 -4.646 3.773 1.00 0.41 H new ATOM 0 HB THR A 13 -3.388 -6.612 5.826 1.00 0.51 H new ATOM 0 HG1 THR A 13 -1.427 -4.963 4.467 1.00 0.54 H new ATOM 0 HG21 THR A 13 -1.462 -7.991 5.047 1.00 0.61 H new ATOM 0 HG22 THR A 13 -2.912 -8.239 4.045 1.00 0.61 H new ATOM 0 HG23 THR A 13 -1.581 -7.222 3.446 1.00 0.61 H new ATOM 263 N LEU A 14 -5.288 -7.017 2.790 1.00 0.56 N ATOM 264 CA LEU A 14 -5.804 -7.636 1.583 1.00 0.58 C ATOM 265 C LEU A 14 -5.903 -6.599 0.458 1.00 0.61 C ATOM 266 O LEU A 14 -5.455 -6.898 -0.653 1.00 0.67 O ATOM 267 CB LEU A 14 -7.129 -8.348 1.904 1.00 0.78 C ATOM 268 CG LEU A 14 -7.952 -8.832 0.697 1.00 1.10 C ATOM 269 CD1 LEU A 14 -7.967 -10.362 0.640 1.00 1.86 C ATOM 270 CD2 LEU A 14 -9.385 -8.295 0.804 1.00 3.29 C ATOM 0 H LEU A 14 -5.866 -7.172 3.616 1.00 0.56 H new ATOM 0 HA LEU A 14 -5.121 -8.402 1.216 1.00 0.58 H new ATOM 0 HB2 LEU A 14 -6.911 -9.208 2.537 1.00 0.78 H new ATOM 0 HB3 LEU A 14 -7.749 -7.670 2.491 1.00 0.78 H new ATOM 0 HG LEU A 14 -7.494 -8.457 -0.218 1.00 1.10 H new ATOM 0 HD11 LEU A 14 -8.553 -10.688 -0.219 1.00 1.86 H new ATOM 0 HD12 LEU A 14 -6.946 -10.733 0.545 1.00 1.86 H new ATOM 0 HD13 LEU A 14 -8.412 -10.756 1.554 1.00 1.86 H new ATOM 0 HD21 LEU A 14 -9.967 -8.638 -0.051 1.00 3.29 H new ATOM 0 HD22 LEU A 14 -9.842 -8.659 1.724 1.00 3.29 H new ATOM 0 HD23 LEU A 14 -9.365 -7.205 0.815 1.00 3.29 H new ATOM 282 N GLU A 15 -6.458 -5.408 0.711 1.00 0.72 N ATOM 283 CA GLU A 15 -6.662 -4.415 -0.328 1.00 0.86 C ATOM 284 C GLU A 15 -5.313 -3.793 -0.727 1.00 0.74 C ATOM 285 O GLU A 15 -4.975 -3.727 -1.912 1.00 0.78 O ATOM 286 CB GLU A 15 -7.673 -3.393 0.195 1.00 1.19 C ATOM 287 CG GLU A 15 -8.353 -2.637 -0.955 1.00 1.45 C ATOM 288 CD GLU A 15 -9.643 -3.332 -1.368 1.00 2.03 C ATOM 289 OE1 GLU A 15 -9.547 -4.448 -1.922 1.00 2.50 O ATOM 290 OE2 GLU A 15 -10.710 -2.756 -1.063 1.00 3.16 O ATOM 0 H GLU A 15 -6.773 -5.115 1.636 1.00 0.72 H new ATOM 0 HA GLU A 15 -7.068 -4.858 -1.237 1.00 0.86 H new ATOM 0 HB2 GLU A 15 -8.428 -3.901 0.795 1.00 1.19 H new ATOM 0 HB3 GLU A 15 -7.169 -2.683 0.851 1.00 1.19 H new ATOM 0 HG2 GLU A 15 -8.568 -1.614 -0.647 1.00 1.45 H new ATOM 0 HG3 GLU A 15 -7.677 -2.578 -1.808 1.00 1.45 H new ATOM 297 N LEU A 16 -4.481 -3.465 0.270 1.00 0.62 N ATOM 298 CA LEU A 16 -3.114 -3.022 0.018 1.00 0.54 C ATOM 299 C LEU A 16 -2.315 -4.024 -0.816 1.00 0.55 C ATOM 300 O LEU A 16 -1.734 -3.628 -1.816 1.00 0.70 O ATOM 301 CB LEU A 16 -2.347 -2.729 1.297 1.00 0.45 C ATOM 302 CG LEU A 16 -2.575 -1.390 1.987 1.00 0.57 C ATOM 303 CD1 LEU A 16 -3.758 -0.576 1.490 1.00 0.71 C ATOM 304 CD2 LEU A 16 -2.565 -1.583 3.499 1.00 0.60 C ATOM 0 H LEU A 16 -4.736 -3.500 1.257 1.00 0.62 H new ATOM 0 HA LEU A 16 -3.223 -2.097 -0.548 1.00 0.54 H new ATOM 0 HB2 LEU A 16 -2.583 -3.516 2.013 1.00 0.45 H new ATOM 0 HB3 LEU A 16 -1.283 -2.810 1.073 1.00 0.45 H new ATOM 0 HG LEU A 16 -1.736 -0.756 1.701 1.00 0.57 H new ATOM 0 HD11 LEU A 16 -3.821 0.355 2.053 1.00 0.71 H new ATOM 0 HD12 LEU A 16 -3.626 -0.351 0.432 1.00 0.71 H new ATOM 0 HD13 LEU A 16 -4.676 -1.147 1.628 1.00 0.71 H new ATOM 0 HD21 LEU A 16 -2.728 -0.623 3.989 1.00 0.60 H new ATOM 0 HD22 LEU A 16 -3.358 -2.275 3.783 1.00 0.60 H new ATOM 0 HD23 LEU A 16 -1.602 -1.989 3.808 1.00 0.60 H new ATOM 316 N GLU A 17 -2.250 -5.297 -0.440 1.00 0.51 N ATOM 317 CA GLU A 17 -1.534 -6.315 -1.180 1.00 0.55 C ATOM 318 C GLU A 17 -2.121 -6.531 -2.575 1.00 0.64 C ATOM 319 O GLU A 17 -1.349 -6.717 -3.516 1.00 0.68 O ATOM 320 CB GLU A 17 -1.411 -7.590 -0.332 1.00 0.56 C ATOM 321 CG GLU A 17 -0.037 -7.686 0.315 1.00 0.87 C ATOM 322 CD GLU A 17 0.039 -8.801 1.336 1.00 1.25 C ATOM 323 OE1 GLU A 17 -0.378 -9.926 0.997 1.00 1.63 O ATOM 324 OE2 GLU A 17 0.516 -8.482 2.443 1.00 2.69 O ATOM 0 H GLU A 17 -2.703 -5.650 0.403 1.00 0.51 H new ATOM 0 HA GLU A 17 -0.517 -5.973 -1.372 1.00 0.55 H new ATOM 0 HB2 GLU A 17 -2.181 -7.593 0.440 1.00 0.56 H new ATOM 0 HB3 GLU A 17 -1.584 -8.465 -0.958 1.00 0.56 H new ATOM 0 HG2 GLU A 17 0.715 -7.851 -0.457 1.00 0.87 H new ATOM 0 HG3 GLU A 17 0.203 -6.738 0.797 1.00 0.87 H new ATOM 331 N LYS A 18 -3.452 -6.489 -2.738 1.00 0.71 N ATOM 332 CA LYS A 18 -4.054 -6.549 -4.073 1.00 0.82 C ATOM 333 C LYS A 18 -3.460 -5.467 -4.975 1.00 0.74 C ATOM 334 O LYS A 18 -2.950 -5.758 -6.056 1.00 0.74 O ATOM 335 CB LYS A 18 -5.589 -6.423 -4.009 1.00 1.04 C ATOM 336 CG LYS A 18 -6.337 -7.505 -4.810 1.00 1.51 C ATOM 337 CD LYS A 18 -7.410 -8.202 -3.958 1.00 2.17 C ATOM 338 CE LYS A 18 -6.848 -9.339 -3.090 1.00 3.80 C ATOM 339 NZ LYS A 18 -5.637 -8.950 -2.338 1.00 5.02 N ATOM 0 H LYS A 18 -4.122 -6.415 -1.972 1.00 0.71 H new ATOM 0 HA LYS A 18 -3.823 -7.525 -4.499 1.00 0.82 H new ATOM 0 HB2 LYS A 18 -5.905 -6.473 -2.967 1.00 1.04 H new ATOM 0 HB3 LYS A 18 -5.879 -5.441 -4.384 1.00 1.04 H new ATOM 0 HG2 LYS A 18 -6.804 -7.053 -5.685 1.00 1.51 H new ATOM 0 HG3 LYS A 18 -5.625 -8.245 -5.175 1.00 1.51 H new ATOM 0 HD2 LYS A 18 -7.889 -7.465 -3.314 1.00 2.17 H new ATOM 0 HD3 LYS A 18 -8.183 -8.602 -4.614 1.00 2.17 H new ATOM 0 HE2 LYS A 18 -7.615 -9.665 -2.388 1.00 3.80 H new ATOM 0 HE3 LYS A 18 -6.615 -10.193 -3.726 1.00 3.80 H new ATOM 0 HZ1 LYS A 18 -5.374 -9.715 -1.684 1.00 5.02 H new ATOM 0 HZ2 LYS A 18 -4.856 -8.779 -3.003 1.00 5.02 H new ATOM 0 HZ3 LYS A 18 -5.828 -8.082 -1.797 1.00 5.02 H new ATOM 353 N GLU A 19 -3.487 -4.227 -4.491 1.00 0.74 N ATOM 354 CA GLU A 19 -2.960 -3.108 -5.253 1.00 0.75 C ATOM 355 C GLU A 19 -1.440 -3.232 -5.430 1.00 0.75 C ATOM 356 O GLU A 19 -0.935 -3.130 -6.542 1.00 0.77 O ATOM 357 CB GLU A 19 -3.386 -1.779 -4.615 1.00 0.82 C ATOM 358 CG GLU A 19 -3.935 -0.831 -5.689 1.00 1.51 C ATOM 359 CD GLU A 19 -2.898 -0.537 -6.757 1.00 2.24 C ATOM 360 OE1 GLU A 19 -1.952 0.218 -6.454 1.00 3.06 O ATOM 361 OE2 GLU A 19 -3.059 -1.037 -7.892 1.00 3.35 O ATOM 0 H GLU A 19 -3.867 -3.977 -3.578 1.00 0.74 H new ATOM 0 HA GLU A 19 -3.385 -3.126 -6.256 1.00 0.75 H new ATOM 0 HB2 GLU A 19 -4.146 -1.959 -3.855 1.00 0.82 H new ATOM 0 HB3 GLU A 19 -2.535 -1.318 -4.113 1.00 0.82 H new ATOM 0 HG2 GLU A 19 -4.817 -1.275 -6.150 1.00 1.51 H new ATOM 0 HG3 GLU A 19 -4.253 0.102 -5.224 1.00 1.51 H new ATOM 368 N PHE A 20 -0.709 -3.530 -4.356 1.00 0.82 N ATOM 369 CA PHE A 20 0.739 -3.705 -4.368 1.00 0.90 C ATOM 370 C PHE A 20 1.174 -4.644 -5.492 1.00 0.87 C ATOM 371 O PHE A 20 2.038 -4.297 -6.296 1.00 0.92 O ATOM 372 CB PHE A 20 1.223 -4.245 -3.016 1.00 1.09 C ATOM 373 CG PHE A 20 2.730 -4.291 -2.904 1.00 1.31 C ATOM 374 CD1 PHE A 20 3.418 -3.097 -2.623 1.00 2.73 C ATOM 375 CD2 PHE A 20 3.439 -5.399 -3.407 1.00 1.62 C ATOM 376 CE1 PHE A 20 4.805 -3.008 -2.827 1.00 2.83 C ATOM 377 CE2 PHE A 20 4.830 -5.318 -3.598 1.00 1.75 C ATOM 378 CZ PHE A 20 5.513 -4.127 -3.293 1.00 1.68 C ATOM 0 H PHE A 20 -1.120 -3.659 -3.431 1.00 0.82 H new ATOM 0 HA PHE A 20 1.191 -2.729 -4.545 1.00 0.90 H new ATOM 0 HB2 PHE A 20 0.824 -3.620 -2.217 1.00 1.09 H new ATOM 0 HB3 PHE A 20 0.822 -5.248 -2.867 1.00 1.09 H new ATOM 0 HD1 PHE A 20 2.876 -2.242 -2.247 1.00 2.73 H new ATOM 0 HD2 PHE A 20 2.914 -6.312 -3.646 1.00 1.62 H new ATOM 0 HE1 PHE A 20 5.324 -2.083 -2.626 1.00 2.83 H new ATOM 0 HE2 PHE A 20 5.374 -6.170 -3.979 1.00 1.75 H new ATOM 0 HZ PHE A 20 6.584 -4.073 -3.418 1.00 1.68 H new ATOM 388 N HIS A 21 0.579 -5.840 -5.548 1.00 0.85 N ATOM 389 CA HIS A 21 0.927 -6.821 -6.568 1.00 0.92 C ATOM 390 C HIS A 21 0.660 -6.279 -7.976 1.00 0.84 C ATOM 391 O HIS A 21 1.378 -6.628 -8.911 1.00 0.96 O ATOM 392 CB HIS A 21 0.196 -8.145 -6.317 1.00 1.01 C ATOM 393 CG HIS A 21 0.781 -8.930 -5.168 1.00 2.40 C ATOM 394 ND1 HIS A 21 0.538 -8.721 -3.831 1.00 3.87 N ATOM 395 CD2 HIS A 21 1.688 -9.953 -5.267 1.00 3.29 C ATOM 396 CE1 HIS A 21 1.274 -9.606 -3.138 1.00 5.06 C ATOM 397 NE2 HIS A 21 1.995 -10.376 -3.970 1.00 4.77 N ATOM 0 H HIS A 21 -0.144 -6.147 -4.898 1.00 0.85 H new ATOM 0 HA HIS A 21 1.997 -7.017 -6.501 1.00 0.92 H new ATOM 0 HB2 HIS A 21 -0.855 -7.941 -6.113 1.00 1.01 H new ATOM 0 HB3 HIS A 21 0.233 -8.752 -7.222 1.00 1.01 H new ATOM 0 HD1 HIS A 21 -0.089 -8.020 -3.436 1.00 3.87 H new ATOM 0 HD2 HIS A 21 2.093 -10.359 -6.182 1.00 3.29 H new ATOM 0 HE1 HIS A 21 1.285 -9.687 -2.061 1.00 5.06 H new ATOM 405 N PHE A 22 -0.354 -5.426 -8.136 1.00 0.72 N ATOM 406 CA PHE A 22 -0.631 -4.760 -9.396 1.00 0.67 C ATOM 407 C PHE A 22 0.398 -3.662 -9.684 1.00 0.59 C ATOM 408 O PHE A 22 0.788 -3.487 -10.837 1.00 0.85 O ATOM 409 CB PHE A 22 -2.066 -4.205 -9.379 1.00 0.68 C ATOM 410 CG PHE A 22 -3.099 -5.078 -10.069 1.00 0.80 C ATOM 411 CD1 PHE A 22 -3.062 -6.479 -9.927 1.00 1.83 C ATOM 412 CD2 PHE A 22 -4.088 -4.489 -10.879 1.00 1.94 C ATOM 413 CE1 PHE A 22 -3.955 -7.286 -10.653 1.00 1.93 C ATOM 414 CE2 PHE A 22 -4.996 -5.294 -11.587 1.00 2.05 C ATOM 415 CZ PHE A 22 -4.919 -6.694 -11.489 1.00 1.22 C ATOM 0 H PHE A 22 -1.004 -5.182 -7.389 1.00 0.72 H new ATOM 0 HA PHE A 22 -0.549 -5.485 -10.206 1.00 0.67 H new ATOM 0 HB2 PHE A 22 -2.370 -4.058 -8.343 1.00 0.68 H new ATOM 0 HB3 PHE A 22 -2.066 -3.224 -9.854 1.00 0.68 H new ATOM 0 HD1 PHE A 22 -2.346 -6.934 -9.259 1.00 1.83 H new ATOM 0 HD2 PHE A 22 -4.149 -3.414 -10.957 1.00 1.94 H new ATOM 0 HE1 PHE A 22 -3.901 -8.361 -10.569 1.00 1.93 H new ATOM 0 HE2 PHE A 22 -5.753 -4.837 -12.207 1.00 2.05 H new ATOM 0 HZ PHE A 22 -5.599 -7.314 -12.055 1.00 1.22 H new ATOM 425 N ASN A 23 0.801 -2.885 -8.674 1.00 0.66 N ATOM 426 CA ASN A 23 1.546 -1.649 -8.880 1.00 0.69 C ATOM 427 C ASN A 23 2.569 -1.429 -7.759 1.00 0.67 C ATOM 428 O ASN A 23 2.245 -0.919 -6.689 1.00 0.84 O ATOM 429 CB ASN A 23 0.549 -0.490 -9.020 1.00 0.82 C ATOM 430 CG ASN A 23 1.013 0.530 -10.053 1.00 1.84 C ATOM 431 OD1 ASN A 23 0.445 0.627 -11.137 1.00 2.84 O ATOM 432 ND2 ASN A 23 2.035 1.315 -9.744 1.00 3.01 N ATOM 0 H ASN A 23 0.618 -3.099 -7.694 1.00 0.66 H new ATOM 0 HA ASN A 23 2.127 -1.709 -9.800 1.00 0.69 H new ATOM 0 HB2 ASN A 23 -0.427 -0.882 -9.308 1.00 0.82 H new ATOM 0 HB3 ASN A 23 0.423 0.001 -8.055 1.00 0.82 H new ATOM 0 HD21 ASN A 23 2.361 2.014 -10.412 1.00 3.01 H new ATOM 0 HD22 ASN A 23 2.495 1.221 -8.839 1.00 3.01 H new ATOM 439 N ARG A 24 3.824 -1.809 -8.017 1.00 0.70 N ATOM 440 CA ARG A 24 4.895 -1.795 -7.022 1.00 0.75 C ATOM 441 C ARG A 24 5.200 -0.372 -6.527 1.00 0.77 C ATOM 442 O ARG A 24 5.516 -0.167 -5.356 1.00 1.22 O ATOM 443 CB ARG A 24 6.156 -2.435 -7.633 1.00 1.04 C ATOM 444 CG ARG A 24 7.014 -3.139 -6.571 1.00 1.28 C ATOM 445 CD ARG A 24 8.479 -3.262 -7.012 1.00 1.88 C ATOM 446 NE ARG A 24 8.617 -3.823 -8.371 1.00 2.35 N ATOM 447 CZ ARG A 24 9.540 -3.426 -9.263 1.00 3.98 C ATOM 448 NH1 ARG A 24 10.586 -2.707 -8.849 1.00 5.26 N ATOM 449 NH2 ARG A 24 9.410 -3.730 -10.558 1.00 5.04 N ATOM 0 H ARG A 24 4.126 -2.138 -8.934 1.00 0.70 H new ATOM 0 HA ARG A 24 4.569 -2.370 -6.155 1.00 0.75 H new ATOM 0 HB2 ARG A 24 5.864 -3.154 -8.398 1.00 1.04 H new ATOM 0 HB3 ARG A 24 6.750 -1.666 -8.128 1.00 1.04 H new ATOM 0 HG2 ARG A 24 6.962 -2.583 -5.635 1.00 1.28 H new ATOM 0 HG3 ARG A 24 6.609 -4.132 -6.376 1.00 1.28 H new ATOM 0 HD2 ARG A 24 8.948 -2.279 -6.979 1.00 1.88 H new ATOM 0 HD3 ARG A 24 9.016 -3.895 -6.305 1.00 1.88 H new ATOM 0 HE ARG A 24 7.969 -4.560 -8.651 1.00 2.35 H new ATOM 0 HH11 ARG A 24 10.679 -2.464 -7.863 1.00 5.26 H new ATOM 0 HH12 ARG A 24 11.292 -2.401 -9.519 1.00 5.26 H new ATOM 0 HH21 ARG A 24 8.604 -4.268 -10.877 1.00 5.04 H new ATOM 0 HH22 ARG A 24 10.116 -3.424 -11.227 1.00 5.04 H new ATOM 463 N TYR A 25 5.174 0.600 -7.446 1.00 0.79 N ATOM 464 CA TYR A 25 5.442 2.010 -7.178 1.00 0.82 C ATOM 465 C TYR A 25 4.115 2.736 -6.967 1.00 0.75 C ATOM 466 O TYR A 25 3.089 2.291 -7.470 1.00 0.81 O ATOM 467 CB TYR A 25 6.198 2.629 -8.361 1.00 0.96 C ATOM 468 CG TYR A 25 7.462 1.890 -8.755 1.00 1.16 C ATOM 469 CD1 TYR A 25 8.694 2.222 -8.161 1.00 2.12 C ATOM 470 CD2 TYR A 25 7.405 0.860 -9.712 1.00 2.22 C ATOM 471 CE1 TYR A 25 9.863 1.527 -8.524 1.00 2.17 C ATOM 472 CE2 TYR A 25 8.567 0.140 -10.045 1.00 2.50 C ATOM 473 CZ TYR A 25 9.800 0.494 -9.475 1.00 1.70 C ATOM 474 OH TYR A 25 10.928 -0.199 -9.815 1.00 2.00 O ATOM 0 H TYR A 25 4.959 0.417 -8.426 1.00 0.79 H new ATOM 0 HA TYR A 25 6.056 2.105 -6.282 1.00 0.82 H new ATOM 0 HB2 TYR A 25 5.531 2.667 -9.222 1.00 0.96 H new ATOM 0 HB3 TYR A 25 6.456 3.658 -8.112 1.00 0.96 H new ATOM 0 HD1 TYR A 25 8.743 3.011 -7.425 1.00 2.12 H new ATOM 0 HD2 TYR A 25 6.467 0.622 -10.192 1.00 2.22 H new ATOM 0 HE1 TYR A 25 10.808 1.788 -8.072 1.00 2.17 H new ATOM 0 HE2 TYR A 25 8.510 -0.685 -10.739 1.00 2.50 H new ATOM 0 HH TYR A 25 11.539 -0.224 -9.050 1.00 2.00 H new ATOM 484 N LEU A 26 4.112 3.828 -6.205 1.00 0.92 N ATOM 485 CA LEU A 26 2.934 4.639 -5.975 1.00 0.92 C ATOM 486 C LEU A 26 3.156 6.014 -6.606 1.00 0.92 C ATOM 487 O LEU A 26 4.270 6.340 -7.011 1.00 1.32 O ATOM 488 CB LEU A 26 2.714 4.760 -4.465 1.00 1.26 C ATOM 489 CG LEU A 26 2.084 3.511 -3.824 1.00 1.48 C ATOM 490 CD1 LEU A 26 1.965 3.756 -2.319 1.00 1.83 C ATOM 491 CD2 LEU A 26 0.683 3.190 -4.359 1.00 1.45 C ATOM 0 H LEU A 26 4.944 4.173 -5.726 1.00 0.92 H new ATOM 0 HA LEU A 26 2.051 4.185 -6.425 1.00 0.92 H new ATOM 0 HB2 LEU A 26 3.671 4.960 -3.983 1.00 1.26 H new ATOM 0 HB3 LEU A 26 2.073 5.619 -4.269 1.00 1.26 H new ATOM 0 HG LEU A 26 2.729 2.666 -4.066 1.00 1.48 H new ATOM 0 HD11 LEU A 26 1.520 2.883 -1.842 1.00 1.83 H new ATOM 0 HD12 LEU A 26 2.955 3.933 -1.900 1.00 1.83 H new ATOM 0 HD13 LEU A 26 1.334 4.627 -2.141 1.00 1.83 H new ATOM 0 HD21 LEU A 26 0.300 2.298 -3.863 1.00 1.45 H new ATOM 0 HD22 LEU A 26 0.017 4.030 -4.161 1.00 1.45 H new ATOM 0 HD23 LEU A 26 0.735 3.014 -5.433 1.00 1.45 H new ATOM 503 N THR A 27 2.118 6.847 -6.605 1.00 0.97 N ATOM 504 CA THR A 27 2.181 8.271 -6.893 1.00 1.09 C ATOM 505 C THR A 27 1.208 8.959 -5.941 1.00 0.98 C ATOM 506 O THR A 27 0.501 8.283 -5.195 1.00 1.00 O ATOM 507 CB THR A 27 1.787 8.511 -8.354 1.00 1.24 C ATOM 508 OG1 THR A 27 0.493 7.988 -8.577 1.00 1.19 O ATOM 509 CG2 THR A 27 2.786 7.851 -9.307 1.00 1.38 C ATOM 0 H THR A 27 1.171 6.531 -6.394 1.00 0.97 H new ATOM 0 HA THR A 27 3.186 8.669 -6.752 1.00 1.09 H new ATOM 0 HB THR A 27 1.793 9.584 -8.548 1.00 1.24 H new ATOM 0 HG1 THR A 27 0.235 8.140 -9.510 1.00 1.19 H new ATOM 0 HG21 THR A 27 2.483 8.037 -10.337 1.00 1.38 H new ATOM 0 HG22 THR A 27 3.779 8.269 -9.140 1.00 1.38 H new ATOM 0 HG23 THR A 27 2.809 6.777 -9.123 1.00 1.38 H new ATOM 517 N ARG A 28 1.145 10.293 -5.977 1.00 0.98 N ATOM 518 CA ARG A 28 0.130 11.053 -5.284 1.00 0.86 C ATOM 519 C ARG A 28 -1.264 10.497 -5.566 1.00 0.76 C ATOM 520 O ARG A 28 -1.984 10.132 -4.638 1.00 0.73 O ATOM 521 CB ARG A 28 0.258 12.499 -5.754 1.00 1.02 C ATOM 522 CG ARG A 28 -0.812 13.374 -5.102 1.00 1.11 C ATOM 523 CD ARG A 28 -0.290 14.804 -4.960 1.00 1.94 C ATOM 524 NE ARG A 28 0.973 14.931 -4.202 1.00 2.39 N ATOM 525 CZ ARG A 28 1.270 14.377 -3.014 1.00 3.15 C ATOM 526 NH1 ARG A 28 0.309 13.840 -2.254 1.00 3.80 N ATOM 527 NH2 ARG A 28 2.542 14.356 -2.601 1.00 4.25 N ATOM 0 H ARG A 28 1.808 10.870 -6.495 1.00 0.98 H new ATOM 0 HA ARG A 28 0.270 10.989 -4.205 1.00 0.86 H new ATOM 0 HB2 ARG A 28 1.248 12.881 -5.506 1.00 1.02 H new ATOM 0 HB3 ARG A 28 0.161 12.544 -6.839 1.00 1.02 H new ATOM 0 HG2 ARG A 28 -1.720 13.366 -5.705 1.00 1.11 H new ATOM 0 HG3 ARG A 28 -1.076 12.974 -4.123 1.00 1.11 H new ATOM 0 HD2 ARG A 28 -0.143 15.223 -5.956 1.00 1.94 H new ATOM 0 HD3 ARG A 28 -1.054 15.408 -4.470 1.00 1.94 H new ATOM 0 HE ARG A 28 1.701 15.504 -4.629 1.00 2.39 H new ATOM 0 HH11 ARG A 28 -0.659 13.849 -2.575 1.00 3.80 H new ATOM 0 HH12 ARG A 28 0.545 13.422 -1.354 1.00 3.80 H new ATOM 0 HH21 ARG A 28 3.275 14.758 -3.186 1.00 4.25 H new ATOM 0 HH22 ARG A 28 2.779 13.938 -1.701 1.00 4.25 H new ATOM 541 N ARG A 29 -1.634 10.445 -6.850 1.00 0.84 N ATOM 542 CA ARG A 29 -2.948 9.976 -7.254 1.00 0.92 C ATOM 543 C ARG A 29 -3.182 8.583 -6.681 1.00 0.93 C ATOM 544 O ARG A 29 -4.212 8.345 -6.057 1.00 0.98 O ATOM 545 CB ARG A 29 -3.105 10.001 -8.786 1.00 1.09 C ATOM 546 CG ARG A 29 -4.366 10.769 -9.206 1.00 1.88 C ATOM 547 CD ARG A 29 -5.666 10.045 -8.807 1.00 3.20 C ATOM 548 NE ARG A 29 -6.671 10.972 -8.258 1.00 4.46 N ATOM 549 CZ ARG A 29 -7.369 11.876 -8.964 1.00 5.24 C ATOM 550 NH1 ARG A 29 -7.187 11.969 -10.285 1.00 5.19 N ATOM 551 NH2 ARG A 29 -8.236 12.686 -8.347 1.00 6.78 N ATOM 0 H ARG A 29 -1.033 10.725 -7.625 1.00 0.84 H new ATOM 0 HA ARG A 29 -3.708 10.648 -6.855 1.00 0.92 H new ATOM 0 HB2 ARG A 29 -2.227 10.465 -9.236 1.00 1.09 H new ATOM 0 HB3 ARG A 29 -3.155 8.980 -9.165 1.00 1.09 H new ATOM 0 HG2 ARG A 29 -4.352 11.759 -8.750 1.00 1.88 H new ATOM 0 HG3 ARG A 29 -4.354 10.916 -10.286 1.00 1.88 H new ATOM 0 HD2 ARG A 29 -6.080 9.537 -9.678 1.00 3.20 H new ATOM 0 HD3 ARG A 29 -5.440 9.277 -8.068 1.00 3.20 H new ATOM 0 HE ARG A 29 -6.852 10.923 -7.255 1.00 4.46 H new ATOM 0 HH11 ARG A 29 -6.520 11.355 -10.752 1.00 5.19 H new ATOM 0 HH12 ARG A 29 -7.715 12.654 -10.826 1.00 5.19 H new ATOM 0 HH21 ARG A 29 -8.368 12.618 -7.338 1.00 6.78 H new ATOM 0 HH22 ARG A 29 -8.765 13.372 -8.886 1.00 6.78 H new ATOM 565 N ARG A 30 -2.207 7.686 -6.857 1.00 1.04 N ATOM 566 CA ARG A 30 -2.392 6.313 -6.423 1.00 1.17 C ATOM 567 C ARG A 30 -2.556 6.227 -4.902 1.00 0.98 C ATOM 568 O ARG A 30 -3.411 5.501 -4.402 1.00 1.02 O ATOM 569 CB ARG A 30 -1.302 5.402 -6.999 1.00 1.39 C ATOM 570 CG ARG A 30 -1.892 4.020 -7.294 1.00 1.58 C ATOM 571 CD ARG A 30 -0.905 3.129 -8.053 1.00 2.80 C ATOM 572 NE ARG A 30 -1.582 1.905 -8.501 1.00 2.84 N ATOM 573 CZ ARG A 30 -2.146 1.696 -9.701 1.00 3.30 C ATOM 574 NH1 ARG A 30 -2.157 2.673 -10.613 1.00 4.43 N ATOM 575 NH2 ARG A 30 -2.695 0.516 -9.991 1.00 3.85 N ATOM 0 H ARG A 30 -1.304 7.886 -7.288 1.00 1.04 H new ATOM 0 HA ARG A 30 -3.329 5.935 -6.831 1.00 1.17 H new ATOM 0 HB2 ARG A 30 -0.895 5.837 -7.912 1.00 1.39 H new ATOM 0 HB3 ARG A 30 -0.477 5.313 -6.292 1.00 1.39 H new ATOM 0 HG2 ARG A 30 -2.171 3.537 -6.358 1.00 1.58 H new ATOM 0 HG3 ARG A 30 -2.805 4.132 -7.880 1.00 1.58 H new ATOM 0 HD2 ARG A 30 -0.501 3.667 -8.911 1.00 2.80 H new ATOM 0 HD3 ARG A 30 -0.062 2.875 -7.410 1.00 2.80 H new ATOM 0 HE ARG A 30 -1.628 1.136 -7.833 1.00 2.84 H new ATOM 0 HH11 ARG A 30 -1.737 3.577 -10.397 1.00 4.43 H new ATOM 0 HH12 ARG A 30 -2.585 2.515 -11.525 1.00 4.43 H new ATOM 0 HH21 ARG A 30 -2.688 -0.234 -9.299 1.00 3.85 H new ATOM 0 HH22 ARG A 30 -3.122 0.363 -10.905 1.00 3.85 H new ATOM 589 N ARG A 31 -1.774 7.013 -4.155 1.00 0.82 N ATOM 590 CA ARG A 31 -1.934 7.133 -2.713 1.00 0.67 C ATOM 591 C ARG A 31 -3.343 7.613 -2.362 1.00 0.62 C ATOM 592 O ARG A 31 -3.969 7.026 -1.487 1.00 0.65 O ATOM 593 CB ARG A 31 -0.836 8.019 -2.112 1.00 0.67 C ATOM 594 CG ARG A 31 0.458 7.199 -2.094 1.00 0.96 C ATOM 595 CD ARG A 31 1.753 7.995 -1.915 1.00 1.46 C ATOM 596 NE ARG A 31 2.043 8.311 -0.508 1.00 2.39 N ATOM 597 CZ ARG A 31 1.759 9.472 0.095 1.00 3.61 C ATOM 598 NH1 ARG A 31 0.880 10.307 -0.466 1.00 4.38 N ATOM 599 NH2 ARG A 31 2.360 9.787 1.248 1.00 4.88 N ATOM 0 H ARG A 31 -1.017 7.580 -4.537 1.00 0.82 H new ATOM 0 HA ARG A 31 -1.818 6.147 -2.263 1.00 0.67 H new ATOM 0 HB2 ARG A 31 -0.708 8.925 -2.704 1.00 0.67 H new ATOM 0 HB3 ARG A 31 -1.105 8.333 -1.103 1.00 0.67 H new ATOM 0 HG2 ARG A 31 0.390 6.467 -1.289 1.00 0.96 H new ATOM 0 HG3 ARG A 31 0.524 6.640 -3.028 1.00 0.96 H new ATOM 0 HD2 ARG A 31 2.584 7.426 -2.333 1.00 1.46 H new ATOM 0 HD3 ARG A 31 1.684 8.923 -2.483 1.00 1.46 H new ATOM 0 HE ARG A 31 2.496 7.589 0.052 1.00 2.39 H new ATOM 0 HH11 ARG A 31 0.431 10.058 -1.347 1.00 4.38 H new ATOM 0 HH12 ARG A 31 0.658 11.194 -0.013 1.00 4.38 H new ATOM 0 HH21 ARG A 31 3.032 9.143 1.665 1.00 4.88 H new ATOM 0 HH22 ARG A 31 2.146 10.671 1.710 1.00 4.88 H new ATOM 613 N ILE A 32 -3.867 8.632 -3.046 1.00 0.66 N ATOM 614 CA ILE A 32 -5.253 9.046 -2.830 1.00 0.83 C ATOM 615 C ILE A 32 -6.202 7.869 -3.097 1.00 1.04 C ATOM 616 O ILE A 32 -7.007 7.516 -2.232 1.00 1.14 O ATOM 617 CB ILE A 32 -5.586 10.318 -3.646 1.00 0.96 C ATOM 618 CG1 ILE A 32 -5.337 11.587 -2.810 1.00 1.10 C ATOM 619 CG2 ILE A 32 -7.050 10.373 -4.115 1.00 1.44 C ATOM 620 CD1 ILE A 32 -3.875 11.785 -2.404 1.00 2.04 C ATOM 0 H ILE A 32 -3.361 9.178 -3.744 1.00 0.66 H new ATOM 0 HA ILE A 32 -5.394 9.326 -1.786 1.00 0.83 H new ATOM 0 HB ILE A 32 -4.932 10.275 -4.517 1.00 0.96 H new ATOM 0 HG12 ILE A 32 -5.667 12.456 -3.380 1.00 1.10 H new ATOM 0 HG13 ILE A 32 -5.951 11.544 -1.910 1.00 1.10 H new ATOM 0 HG21 ILE A 32 -7.217 11.290 -4.681 1.00 1.44 H new ATOM 0 HG22 ILE A 32 -7.262 9.512 -4.749 1.00 1.44 H new ATOM 0 HG23 ILE A 32 -7.711 10.357 -3.248 1.00 1.44 H new ATOM 0 HD11 ILE A 32 -3.781 12.699 -1.818 1.00 2.04 H new ATOM 0 HD12 ILE A 32 -3.545 10.935 -1.806 1.00 2.04 H new ATOM 0 HD13 ILE A 32 -3.256 11.862 -3.298 1.00 2.04 H new ATOM 632 N GLU A 33 -6.126 7.266 -4.290 1.00 1.12 N ATOM 633 CA GLU A 33 -7.121 6.290 -4.717 1.00 1.28 C ATOM 634 C GLU A 33 -7.124 5.073 -3.784 1.00 1.31 C ATOM 635 O GLU A 33 -8.180 4.571 -3.414 1.00 1.49 O ATOM 636 CB GLU A 33 -7.021 5.982 -6.223 1.00 1.37 C ATOM 637 CG GLU A 33 -6.026 4.893 -6.633 1.00 2.48 C ATOM 638 CD GLU A 33 -5.774 4.920 -8.139 1.00 3.14 C ATOM 639 OE1 GLU A 33 -5.028 5.824 -8.579 1.00 3.57 O ATOM 640 OE2 GLU A 33 -6.338 4.048 -8.830 1.00 4.09 O ATOM 0 H GLU A 33 -5.386 7.440 -4.970 1.00 1.12 H new ATOM 0 HA GLU A 33 -8.116 6.723 -4.615 1.00 1.28 H new ATOM 0 HB2 GLU A 33 -8.010 5.692 -6.578 1.00 1.37 H new ATOM 0 HB3 GLU A 33 -6.753 6.902 -6.742 1.00 1.37 H new ATOM 0 HG2 GLU A 33 -5.086 5.036 -6.101 1.00 2.48 H new ATOM 0 HG3 GLU A 33 -6.411 3.916 -6.343 1.00 2.48 H new ATOM 647 N ILE A 34 -5.949 4.632 -3.332 1.00 1.14 N ATOM 648 CA ILE A 34 -5.849 3.494 -2.435 1.00 1.10 C ATOM 649 C ILE A 34 -6.275 3.911 -1.023 1.00 0.99 C ATOM 650 O ILE A 34 -7.058 3.213 -0.382 1.00 1.00 O ATOM 651 CB ILE A 34 -4.439 2.889 -2.542 1.00 1.09 C ATOM 652 CG1 ILE A 34 -4.408 1.448 -2.029 1.00 1.27 C ATOM 653 CG2 ILE A 34 -3.381 3.727 -1.825 1.00 1.16 C ATOM 654 CD1 ILE A 34 -3.042 0.829 -2.320 1.00 1.73 C ATOM 0 H ILE A 34 -5.053 5.052 -3.578 1.00 1.14 H new ATOM 0 HA ILE A 34 -6.536 2.696 -2.717 1.00 1.10 H new ATOM 0 HB ILE A 34 -4.191 2.889 -3.603 1.00 1.09 H new ATOM 0 HG12 ILE A 34 -4.606 1.429 -0.957 1.00 1.27 H new ATOM 0 HG13 ILE A 34 -5.193 0.864 -2.509 1.00 1.27 H new ATOM 0 HG21 ILE A 34 -2.406 3.252 -1.934 1.00 1.16 H new ATOM 0 HG22 ILE A 34 -3.350 4.725 -2.262 1.00 1.16 H new ATOM 0 HG23 ILE A 34 -3.632 3.802 -0.767 1.00 1.16 H new ATOM 0 HD11 ILE A 34 -3.022 -0.197 -1.954 1.00 1.73 H new ATOM 0 HD12 ILE A 34 -2.862 0.834 -3.395 1.00 1.73 H new ATOM 0 HD13 ILE A 34 -2.266 1.408 -1.819 1.00 1.73 H new ATOM 666 N ALA A 35 -5.800 5.070 -0.546 1.00 0.92 N ATOM 667 CA ALA A 35 -6.133 5.591 0.773 1.00 0.92 C ATOM 668 C ALA A 35 -7.642 5.622 0.977 1.00 0.99 C ATOM 669 O ALA A 35 -8.129 5.113 1.992 1.00 1.07 O ATOM 670 CB ALA A 35 -5.539 6.993 0.955 1.00 0.87 C ATOM 0 H ALA A 35 -5.169 5.672 -1.075 1.00 0.92 H new ATOM 0 HA ALA A 35 -5.702 4.928 1.523 1.00 0.92 H new ATOM 0 HB1 ALA A 35 -5.795 7.371 1.945 1.00 0.87 H new ATOM 0 HB2 ALA A 35 -4.455 6.945 0.854 1.00 0.87 H new ATOM 0 HB3 ALA A 35 -5.944 7.661 0.195 1.00 0.87 H new ATOM 676 N HIS A 36 -8.367 6.218 0.017 1.00 0.97 N ATOM 677 CA HIS A 36 -9.805 6.430 0.175 1.00 0.98 C ATOM 678 C HIS A 36 -10.629 5.231 -0.298 1.00 1.10 C ATOM 679 O HIS A 36 -11.780 5.102 0.106 1.00 1.38 O ATOM 680 CB HIS A 36 -10.282 7.787 -0.377 1.00 0.88 C ATOM 681 CG HIS A 36 -10.746 7.819 -1.811 1.00 1.88 C ATOM 682 ND1 HIS A 36 -11.821 8.523 -2.306 1.00 2.71 N ATOM 683 CD2 HIS A 36 -10.146 7.203 -2.869 1.00 3.28 C ATOM 684 CE1 HIS A 36 -11.853 8.333 -3.637 1.00 4.08 C ATOM 685 NE2 HIS A 36 -10.847 7.538 -4.030 1.00 4.44 N ATOM 0 H HIS A 36 -7.982 6.556 -0.865 1.00 0.97 H new ATOM 0 HA HIS A 36 -9.992 6.496 1.247 1.00 0.98 H new ATOM 0 HB2 HIS A 36 -11.100 8.139 0.251 1.00 0.88 H new ATOM 0 HB3 HIS A 36 -9.466 8.502 -0.269 1.00 0.88 H new ATOM 0 HD2 HIS A 36 -9.276 6.564 -2.818 1.00 3.28 H new ATOM 0 HE1 HIS A 36 -12.589 8.763 -4.300 1.00 4.08 H new ATOM 0 HE2 HIS A 36 -10.637 7.239 -4.982 1.00 4.44 H new ATOM 693 N ALA A 37 -10.058 4.347 -1.128 1.00 1.11 N ATOM 694 CA ALA A 37 -10.716 3.094 -1.480 1.00 1.22 C ATOM 695 C ALA A 37 -11.038 2.288 -0.223 1.00 1.19 C ATOM 696 O ALA A 37 -12.165 1.820 -0.082 1.00 1.52 O ATOM 697 CB ALA A 37 -9.858 2.270 -2.441 1.00 1.23 C ATOM 0 H ALA A 37 -9.145 4.481 -1.563 1.00 1.11 H new ATOM 0 HA ALA A 37 -11.650 3.336 -1.988 1.00 1.22 H new ATOM 0 HB1 ALA A 37 -10.375 1.342 -2.685 1.00 1.23 H new ATOM 0 HB2 ALA A 37 -9.685 2.840 -3.354 1.00 1.23 H new ATOM 0 HB3 ALA A 37 -8.902 2.040 -1.970 1.00 1.23 H new ATOM 703 N LEU A 38 -10.061 2.128 0.682 1.00 0.94 N ATOM 704 CA LEU A 38 -10.310 1.466 1.953 1.00 1.10 C ATOM 705 C LEU A 38 -10.688 2.504 3.021 1.00 1.33 C ATOM 706 O LEU A 38 -11.873 2.777 3.181 1.00 2.73 O ATOM 707 CB LEU A 38 -9.192 0.477 2.327 1.00 1.28 C ATOM 708 CG LEU A 38 -7.744 0.927 2.064 1.00 1.15 C ATOM 709 CD1 LEU A 38 -6.864 0.300 3.136 1.00 2.80 C ATOM 710 CD2 LEU A 38 -7.179 0.429 0.730 1.00 1.00 C ATOM 0 H LEU A 38 -9.101 2.448 0.551 1.00 0.94 H new ATOM 0 HA LEU A 38 -11.180 0.815 1.867 1.00 1.10 H new ATOM 0 HB2 LEU A 38 -9.287 0.244 3.388 1.00 1.28 H new ATOM 0 HB3 LEU A 38 -9.363 -0.450 1.780 1.00 1.28 H new ATOM 0 HG LEU A 38 -7.750 2.017 2.059 1.00 1.15 H new ATOM 0 HD11 LEU A 38 -5.828 0.600 2.978 1.00 2.80 H new ATOM 0 HD12 LEU A 38 -7.193 0.636 4.119 1.00 2.80 H new ATOM 0 HD13 LEU A 38 -6.940 -0.786 3.080 1.00 2.80 H new ATOM 0 HD21 LEU A 38 -6.155 0.785 0.613 1.00 1.00 H new ATOM 0 HD22 LEU A 38 -7.188 -0.661 0.715 1.00 1.00 H new ATOM 0 HD23 LEU A 38 -7.791 0.808 -0.089 1.00 1.00 H new ATOM 722 N CYS A 39 -9.715 3.079 3.741 1.00 0.88 N ATOM 723 CA CYS A 39 -9.924 4.025 4.856 1.00 0.88 C ATOM 724 C CYS A 39 -8.613 4.307 5.605 1.00 0.76 C ATOM 725 O CYS A 39 -8.568 4.336 6.833 1.00 0.91 O ATOM 726 CB CYS A 39 -10.996 3.551 5.860 1.00 1.10 C ATOM 727 SG CYS A 39 -10.558 1.938 6.568 1.00 3.02 S ATOM 0 H CYS A 39 -8.728 2.896 3.561 1.00 0.88 H new ATOM 0 HA CYS A 39 -10.285 4.944 4.395 1.00 0.88 H new ATOM 0 HB2 CYS A 39 -11.102 4.286 6.658 1.00 1.10 H new ATOM 0 HB3 CYS A 39 -11.962 3.482 5.360 1.00 1.10 H new ATOM 0 HG CYS A 39 -11.478 1.569 7.409 1.00 3.02 H new ATOM 733 N LEU A 40 -7.534 4.531 4.859 1.00 0.57 N ATOM 734 CA LEU A 40 -6.170 4.715 5.349 1.00 0.53 C ATOM 735 C LEU A 40 -5.613 6.089 4.939 1.00 0.51 C ATOM 736 O LEU A 40 -6.240 6.786 4.150 1.00 0.60 O ATOM 737 CB LEU A 40 -5.338 3.550 4.789 1.00 0.56 C ATOM 738 CG LEU A 40 -5.012 2.477 5.838 1.00 0.67 C ATOM 739 CD1 LEU A 40 -6.144 1.992 6.748 1.00 1.08 C ATOM 740 CD2 LEU A 40 -4.213 1.332 5.217 1.00 0.83 C ATOM 0 H LEU A 40 -7.591 4.592 3.842 1.00 0.57 H new ATOM 0 HA LEU A 40 -6.136 4.704 6.438 1.00 0.53 H new ATOM 0 HB2 LEU A 40 -5.881 3.089 3.964 1.00 0.56 H new ATOM 0 HB3 LEU A 40 -4.407 3.942 4.379 1.00 0.56 H new ATOM 0 HG LEU A 40 -4.390 3.010 6.557 1.00 0.67 H new ATOM 0 HD11 LEU A 40 -5.761 1.237 7.434 1.00 1.08 H new ATOM 0 HD12 LEU A 40 -6.538 2.833 7.318 1.00 1.08 H new ATOM 0 HD13 LEU A 40 -6.940 1.560 6.141 1.00 1.08 H new ATOM 0 HD21 LEU A 40 -3.995 0.585 5.980 1.00 0.83 H new ATOM 0 HD22 LEU A 40 -4.795 0.874 4.417 1.00 0.83 H new ATOM 0 HD23 LEU A 40 -3.279 1.719 4.810 1.00 0.83 H new ATOM 752 N THR A 41 -4.453 6.488 5.490 1.00 0.67 N ATOM 753 CA THR A 41 -3.796 7.775 5.239 1.00 0.70 C ATOM 754 C THR A 41 -2.504 7.619 4.427 1.00 0.65 C ATOM 755 O THR A 41 -1.798 6.621 4.524 1.00 0.73 O ATOM 756 CB THR A 41 -3.470 8.496 6.559 1.00 0.78 C ATOM 757 OG1 THR A 41 -2.610 7.721 7.369 1.00 0.93 O ATOM 758 CG2 THR A 41 -4.728 8.843 7.354 1.00 1.29 C ATOM 0 H THR A 41 -3.933 5.902 6.143 1.00 0.67 H new ATOM 0 HA THR A 41 -4.501 8.369 4.658 1.00 0.70 H new ATOM 0 HB THR A 41 -2.969 9.424 6.282 1.00 0.78 H new ATOM 0 HG1 THR A 41 -3.079 6.913 7.665 1.00 0.93 H new ATOM 0 HG21 THR A 41 -4.447 9.350 8.277 1.00 1.29 H new ATOM 0 HG22 THR A 41 -5.365 9.498 6.760 1.00 1.29 H new ATOM 0 HG23 THR A 41 -5.271 7.929 7.593 1.00 1.29 H new ATOM 766 N GLU A 42 -2.150 8.662 3.685 1.00 0.67 N ATOM 767 CA GLU A 42 -1.024 8.785 2.775 1.00 0.73 C ATOM 768 C GLU A 42 0.283 8.327 3.405 1.00 0.62 C ATOM 769 O GLU A 42 1.058 7.579 2.803 1.00 0.65 O ATOM 770 CB GLU A 42 -0.904 10.274 2.399 1.00 1.10 C ATOM 771 CG GLU A 42 -1.864 10.716 1.288 1.00 2.00 C ATOM 772 CD GLU A 42 -3.326 10.758 1.724 1.00 3.75 C ATOM 773 OE1 GLU A 42 -3.555 10.776 2.955 1.00 4.52 O ATOM 774 OE2 GLU A 42 -4.170 10.771 0.809 1.00 5.09 O ATOM 0 H GLU A 42 -2.698 9.522 3.710 1.00 0.67 H new ATOM 0 HA GLU A 42 -1.201 8.151 1.906 1.00 0.73 H new ATOM 0 HB2 GLU A 42 -1.089 10.878 3.287 1.00 1.10 H new ATOM 0 HB3 GLU A 42 0.119 10.477 2.083 1.00 1.10 H new ATOM 0 HG2 GLU A 42 -1.570 11.705 0.937 1.00 2.00 H new ATOM 0 HG3 GLU A 42 -1.765 10.036 0.442 1.00 2.00 H new ATOM 781 N ARG A 43 0.561 8.848 4.597 1.00 0.60 N ATOM 782 CA ARG A 43 1.754 8.487 5.336 1.00 0.57 C ATOM 783 C ARG A 43 1.755 6.985 5.610 1.00 0.50 C ATOM 784 O ARG A 43 2.784 6.332 5.432 1.00 0.54 O ATOM 785 CB ARG A 43 1.894 9.355 6.600 1.00 0.62 C ATOM 786 CG ARG A 43 0.704 9.278 7.571 1.00 2.04 C ATOM 787 CD ARG A 43 0.914 8.263 8.705 1.00 2.90 C ATOM 788 NE ARG A 43 1.602 8.881 9.855 1.00 3.26 N ATOM 789 CZ ARG A 43 1.126 9.023 11.108 1.00 3.98 C ATOM 790 NH1 ARG A 43 -0.083 8.559 11.447 1.00 5.18 N ATOM 791 NH2 ARG A 43 1.871 9.643 12.030 1.00 4.38 N ATOM 0 H ARG A 43 -0.034 9.528 5.070 1.00 0.60 H new ATOM 0 HA ARG A 43 2.643 8.695 4.740 1.00 0.57 H new ATOM 0 HB2 ARG A 43 2.798 9.056 7.131 1.00 0.62 H new ATOM 0 HB3 ARG A 43 2.031 10.393 6.297 1.00 0.62 H new ATOM 0 HG2 ARG A 43 0.530 10.264 8.002 1.00 2.04 H new ATOM 0 HG3 ARG A 43 -0.194 9.011 7.014 1.00 2.04 H new ATOM 0 HD2 ARG A 43 -0.050 7.867 9.025 1.00 2.90 H new ATOM 0 HD3 ARG A 43 1.499 7.420 8.338 1.00 2.90 H new ATOM 0 HE ARG A 43 2.541 9.240 9.683 1.00 3.26 H new ATOM 0 HH11 ARG A 43 -0.662 8.088 10.752 1.00 5.18 H new ATOM 0 HH12 ARG A 43 -0.425 8.676 12.401 1.00 5.18 H new ATOM 0 HH21 ARG A 43 2.792 10.004 11.783 1.00 4.38 H new ATOM 0 HH22 ARG A 43 1.518 9.754 12.980 1.00 4.38 H new ATOM 805 N GLN A 44 0.613 6.421 6.017 1.00 0.45 N ATOM 806 CA GLN A 44 0.603 5.025 6.438 1.00 0.42 C ATOM 807 C GLN A 44 0.605 4.098 5.221 1.00 0.40 C ATOM 808 O GLN A 44 1.233 3.040 5.259 1.00 0.42 O ATOM 809 CB GLN A 44 -0.472 4.746 7.499 1.00 0.70 C ATOM 810 CG GLN A 44 -1.812 4.250 6.961 1.00 1.02 C ATOM 811 CD GLN A 44 -2.889 4.386 8.029 1.00 1.87 C ATOM 812 OE1 GLN A 44 -3.728 5.277 7.940 1.00 3.24 O ATOM 813 NE2 GLN A 44 -2.883 3.518 9.033 1.00 2.35 N ATOM 0 H GLN A 44 -0.289 6.896 6.062 1.00 0.45 H new ATOM 0 HA GLN A 44 1.530 4.798 6.965 1.00 0.42 H new ATOM 0 HB2 GLN A 44 -0.084 4.005 8.198 1.00 0.70 H new ATOM 0 HB3 GLN A 44 -0.644 5.661 8.066 1.00 0.70 H new ATOM 0 HG2 GLN A 44 -2.092 4.823 6.077 1.00 1.02 H new ATOM 0 HG3 GLN A 44 -1.725 3.208 6.652 1.00 1.02 H new ATOM 0 HE21 GLN A 44 -2.169 2.790 9.074 1.00 2.35 H new ATOM 0 HE22 GLN A 44 -3.592 3.579 9.764 1.00 2.35 H new ATOM 822 N ILE A 45 -0.012 4.538 4.114 1.00 0.43 N ATOM 823 CA ILE A 45 0.143 3.882 2.828 1.00 0.45 C ATOM 824 C ILE A 45 1.632 3.855 2.491 1.00 0.45 C ATOM 825 O ILE A 45 2.175 2.780 2.243 1.00 0.50 O ATOM 826 CB ILE A 45 -0.702 4.583 1.746 1.00 0.56 C ATOM 827 CG1 ILE A 45 -2.222 4.434 1.965 1.00 0.78 C ATOM 828 CG2 ILE A 45 -0.329 4.086 0.344 1.00 0.65 C ATOM 829 CD1 ILE A 45 -2.751 2.998 1.915 1.00 1.19 C ATOM 0 H ILE A 45 -0.625 5.353 4.095 1.00 0.43 H new ATOM 0 HA ILE A 45 -0.226 2.857 2.871 1.00 0.45 H new ATOM 0 HB ILE A 45 -0.467 5.644 1.831 1.00 0.56 H new ATOM 0 HG12 ILE A 45 -2.477 4.865 2.933 1.00 0.78 H new ATOM 0 HG13 ILE A 45 -2.741 5.022 1.208 1.00 0.78 H new ATOM 0 HG21 ILE A 45 -0.941 4.598 -0.398 1.00 0.65 H new ATOM 0 HG22 ILE A 45 0.724 4.294 0.152 1.00 0.65 H new ATOM 0 HG23 ILE A 45 -0.504 3.012 0.280 1.00 0.65 H new ATOM 0 HD11 ILE A 45 -3.828 3.001 2.080 1.00 1.19 H new ATOM 0 HD12 ILE A 45 -2.535 2.564 0.939 1.00 1.19 H new ATOM 0 HD13 ILE A 45 -2.267 2.405 2.691 1.00 1.19 H new ATOM 841 N LYS A 46 2.309 5.012 2.510 1.00 0.47 N ATOM 842 CA LYS A 46 3.740 5.037 2.239 1.00 0.49 C ATOM 843 C LYS A 46 4.493 4.046 3.131 1.00 0.48 C ATOM 844 O LYS A 46 5.227 3.230 2.590 1.00 0.56 O ATOM 845 CB LYS A 46 4.333 6.452 2.323 1.00 0.56 C ATOM 846 CG LYS A 46 5.670 6.532 1.554 1.00 0.89 C ATOM 847 CD LYS A 46 6.897 6.839 2.425 1.00 1.70 C ATOM 848 CE LYS A 46 6.873 8.272 2.986 1.00 2.66 C ATOM 849 NZ LYS A 46 8.187 8.676 3.533 1.00 3.64 N ATOM 0 H LYS A 46 1.893 5.922 2.707 1.00 0.47 H new ATOM 0 HA LYS A 46 3.871 4.715 1.206 1.00 0.49 H new ATOM 0 HB2 LYS A 46 3.627 7.172 1.910 1.00 0.56 H new ATOM 0 HB3 LYS A 46 4.492 6.724 3.367 1.00 0.56 H new ATOM 0 HG2 LYS A 46 5.835 5.585 1.040 1.00 0.89 H new ATOM 0 HG3 LYS A 46 5.586 7.301 0.786 1.00 0.89 H new ATOM 0 HD2 LYS A 46 6.940 6.129 3.251 1.00 1.70 H new ATOM 0 HD3 LYS A 46 7.803 6.697 1.835 1.00 1.70 H new ATOM 0 HE2 LYS A 46 6.580 8.965 2.197 1.00 2.66 H new ATOM 0 HE3 LYS A 46 6.118 8.342 3.769 1.00 2.66 H new ATOM 0 HZ1 LYS A 46 8.126 9.647 3.900 1.00 3.64 H new ATOM 0 HZ2 LYS A 46 8.456 8.031 4.303 1.00 3.64 H new ATOM 0 HZ3 LYS A 46 8.904 8.634 2.781 1.00 3.64 H new ATOM 863 N ILE A 47 4.326 4.099 4.459 1.00 0.45 N ATOM 864 CA ILE A 47 5.024 3.194 5.379 1.00 0.49 C ATOM 865 C ILE A 47 4.776 1.724 5.009 1.00 0.45 C ATOM 866 O ILE A 47 5.726 0.958 4.833 1.00 0.49 O ATOM 867 CB ILE A 47 4.676 3.516 6.855 1.00 0.53 C ATOM 868 CG1 ILE A 47 5.668 4.529 7.459 1.00 0.68 C ATOM 869 CG2 ILE A 47 4.715 2.274 7.763 1.00 0.58 C ATOM 870 CD1 ILE A 47 5.563 5.939 6.877 1.00 1.68 C ATOM 0 H ILE A 47 3.708 4.765 4.922 1.00 0.45 H new ATOM 0 HA ILE A 47 6.096 3.359 5.274 1.00 0.49 H new ATOM 0 HB ILE A 47 3.664 3.921 6.821 1.00 0.53 H new ATOM 0 HG12 ILE A 47 5.506 4.580 8.536 1.00 0.68 H new ATOM 0 HG13 ILE A 47 6.683 4.161 7.307 1.00 0.68 H new ATOM 0 HG21 ILE A 47 4.463 2.561 8.784 1.00 0.58 H new ATOM 0 HG22 ILE A 47 3.995 1.539 7.405 1.00 0.58 H new ATOM 0 HG23 ILE A 47 5.715 1.841 7.744 1.00 0.58 H new ATOM 0 HD11 ILE A 47 6.296 6.587 7.358 1.00 1.68 H new ATOM 0 HD12 ILE A 47 5.756 5.905 5.805 1.00 1.68 H new ATOM 0 HD13 ILE A 47 4.561 6.332 7.053 1.00 1.68 H new ATOM 882 N TRP A 48 3.511 1.308 4.892 1.00 0.39 N ATOM 883 CA TRP A 48 3.202 -0.088 4.605 1.00 0.39 C ATOM 884 C TRP A 48 3.820 -0.492 3.255 1.00 0.39 C ATOM 885 O TRP A 48 4.460 -1.542 3.150 1.00 0.39 O ATOM 886 CB TRP A 48 1.688 -0.322 4.708 1.00 0.40 C ATOM 887 CG TRP A 48 1.228 -1.732 4.474 1.00 0.41 C ATOM 888 CD1 TRP A 48 0.822 -2.633 5.398 1.00 0.43 C ATOM 889 CD2 TRP A 48 1.096 -2.405 3.194 1.00 0.48 C ATOM 890 NE1 TRP A 48 0.437 -3.803 4.764 1.00 0.50 N ATOM 891 CE2 TRP A 48 0.602 -3.727 3.396 1.00 0.52 C ATOM 892 CE3 TRP A 48 1.263 -1.974 1.872 1.00 0.59 C ATOM 893 CZ2 TRP A 48 0.322 -4.588 2.318 1.00 0.62 C ATOM 894 CZ3 TRP A 48 1.048 -2.830 0.792 1.00 0.69 C ATOM 895 CH2 TRP A 48 0.622 -4.144 1.023 1.00 0.68 C ATOM 0 H TRP A 48 2.696 1.913 4.991 1.00 0.39 H new ATOM 0 HA TRP A 48 3.653 -0.745 5.348 1.00 0.39 H new ATOM 0 HB2 TRP A 48 1.358 -0.012 5.699 1.00 0.40 H new ATOM 0 HB3 TRP A 48 1.189 0.327 3.988 1.00 0.40 H new ATOM 0 HD1 TRP A 48 0.801 -2.466 6.465 1.00 0.43 H new ATOM 0 HE1 TRP A 48 0.075 -4.623 5.250 1.00 0.50 H new ATOM 0 HE3 TRP A 48 1.566 -0.954 1.684 1.00 0.59 H new ATOM 0 HZ2 TRP A 48 -0.112 -5.563 2.484 1.00 0.62 H new ATOM 0 HZ3 TRP A 48 1.209 -2.481 -0.217 1.00 0.69 H new ATOM 0 HH2 TRP A 48 0.523 -4.825 0.191 1.00 0.68 H new ATOM 906 N PHE A 49 3.691 0.364 2.233 1.00 0.41 N ATOM 907 CA PHE A 49 4.349 0.139 0.949 1.00 0.43 C ATOM 908 C PHE A 49 5.872 0.085 1.108 1.00 0.46 C ATOM 909 O PHE A 49 6.522 -0.699 0.428 1.00 0.62 O ATOM 910 CB PHE A 49 3.932 1.175 -0.108 1.00 0.44 C ATOM 911 CG PHE A 49 2.728 0.761 -0.939 1.00 0.45 C ATOM 912 CD1 PHE A 49 1.450 0.708 -0.355 1.00 0.49 C ATOM 913 CD2 PHE A 49 2.883 0.412 -2.297 1.00 0.54 C ATOM 914 CE1 PHE A 49 0.357 0.209 -1.083 1.00 0.56 C ATOM 915 CE2 PHE A 49 1.771 -0.010 -3.050 1.00 0.62 C ATOM 916 CZ PHE A 49 0.517 -0.150 -2.433 1.00 0.62 C ATOM 0 H PHE A 49 3.135 1.218 2.275 1.00 0.41 H new ATOM 0 HA PHE A 49 4.015 -0.833 0.586 1.00 0.43 H new ATOM 0 HB2 PHE A 49 3.709 2.118 0.391 1.00 0.44 H new ATOM 0 HB3 PHE A 49 4.775 1.358 -0.774 1.00 0.44 H new ATOM 0 HD1 PHE A 49 1.308 1.053 0.659 1.00 0.49 H new ATOM 0 HD2 PHE A 49 3.857 0.469 -2.760 1.00 0.54 H new ATOM 0 HE1 PHE A 49 -0.606 0.101 -0.606 1.00 0.56 H new ATOM 0 HE2 PHE A 49 1.882 -0.226 -4.102 1.00 0.62 H new ATOM 0 HZ PHE A 49 -0.323 -0.533 -2.994 1.00 0.62 H new ATOM 926 N GLN A 50 6.453 0.891 2.000 1.00 0.53 N ATOM 927 CA GLN A 50 7.881 0.887 2.299 1.00 0.56 C ATOM 928 C GLN A 50 8.300 -0.514 2.743 1.00 0.53 C ATOM 929 O GLN A 50 9.189 -1.117 2.140 1.00 0.58 O ATOM 930 CB GLN A 50 8.203 1.949 3.366 1.00 0.64 C ATOM 931 CG GLN A 50 9.516 2.696 3.112 1.00 0.98 C ATOM 932 CD GLN A 50 9.669 3.881 4.068 1.00 1.84 C ATOM 933 OE1 GLN A 50 9.050 3.935 5.124 1.00 3.27 O ATOM 934 NE2 GLN A 50 10.474 4.872 3.695 1.00 2.63 N ATOM 0 H GLN A 50 5.930 1.577 2.544 1.00 0.53 H new ATOM 0 HA GLN A 50 8.450 1.144 1.405 1.00 0.56 H new ATOM 0 HB2 GLN A 50 7.387 2.670 3.407 1.00 0.64 H new ATOM 0 HB3 GLN A 50 8.252 1.467 4.343 1.00 0.64 H new ATOM 0 HG2 GLN A 50 10.356 2.013 3.237 1.00 0.98 H new ATOM 0 HG3 GLN A 50 9.543 3.050 2.081 1.00 0.98 H new ATOM 0 HE21 GLN A 50 10.982 4.812 2.813 1.00 2.63 H new ATOM 0 HE22 GLN A 50 10.583 5.692 4.291 1.00 2.63 H new ATOM 943 N ASN A 51 7.605 -1.057 3.747 1.00 0.50 N ATOM 944 CA ASN A 51 7.849 -2.423 4.198 1.00 0.54 C ATOM 945 C ASN A 51 7.680 -3.415 3.051 1.00 0.59 C ATOM 946 O ASN A 51 8.527 -4.282 2.861 1.00 0.64 O ATOM 947 CB ASN A 51 6.939 -2.806 5.376 1.00 0.66 C ATOM 948 CG ASN A 51 7.589 -2.553 6.734 1.00 1.35 C ATOM 949 OD1 ASN A 51 8.516 -1.761 6.861 1.00 2.66 O ATOM 950 ND2 ASN A 51 7.126 -3.250 7.768 1.00 2.39 N ATOM 0 H ASN A 51 6.871 -0.569 4.260 1.00 0.50 H new ATOM 0 HA ASN A 51 8.881 -2.467 4.547 1.00 0.54 H new ATOM 0 HB2 ASN A 51 6.011 -2.238 5.311 1.00 0.66 H new ATOM 0 HB3 ASN A 51 6.674 -3.860 5.296 1.00 0.66 H new ATOM 0 HD21 ASN A 51 7.543 -3.131 8.691 1.00 2.39 H new ATOM 0 HD22 ASN A 51 6.354 -3.903 7.638 1.00 2.39 H new ATOM 957 N ARG A 52 6.594 -3.309 2.286 1.00 0.62 N ATOM 958 CA ARG A 52 6.287 -4.227 1.224 1.00 0.67 C ATOM 959 C ARG A 52 7.236 -4.088 0.018 1.00 0.85 C ATOM 960 O ARG A 52 7.364 -5.027 -0.765 1.00 1.37 O ATOM 961 CB ARG A 52 4.817 -3.940 0.929 1.00 0.67 C ATOM 962 CG ARG A 52 4.169 -4.891 -0.043 1.00 0.95 C ATOM 963 CD ARG A 52 4.035 -6.353 0.381 1.00 1.67 C ATOM 964 NE ARG A 52 3.023 -6.509 1.432 1.00 2.93 N ATOM 965 CZ ARG A 52 3.246 -6.671 2.748 1.00 4.80 C ATOM 966 NH1 ARG A 52 4.486 -6.586 3.240 1.00 5.86 N ATOM 967 NH2 ARG A 52 2.241 -6.922 3.581 1.00 6.18 N ATOM 0 H ARG A 52 5.902 -2.568 2.399 1.00 0.62 H new ATOM 0 HA ARG A 52 6.439 -5.272 1.494 1.00 0.67 H new ATOM 0 HB2 ARG A 52 4.261 -3.966 1.866 1.00 0.67 H new ATOM 0 HB3 ARG A 52 4.731 -2.927 0.536 1.00 0.67 H new ATOM 0 HG2 ARG A 52 3.171 -4.514 -0.268 1.00 0.95 H new ATOM 0 HG3 ARG A 52 4.738 -4.861 -0.972 1.00 0.95 H new ATOM 0 HD2 ARG A 52 3.764 -6.961 -0.482 1.00 1.67 H new ATOM 0 HD3 ARG A 52 4.996 -6.720 0.741 1.00 1.67 H new ATOM 0 HE ARG A 52 2.048 -6.493 1.133 1.00 2.93 H new ATOM 0 HH11 ARG A 52 5.270 -6.397 2.616 1.00 5.86 H new ATOM 0 HH12 ARG A 52 4.648 -6.710 4.239 1.00 5.86 H new ATOM 0 HH21 ARG A 52 1.288 -6.994 3.224 1.00 6.18 H new ATOM 0 HH22 ARG A 52 2.423 -7.043 4.577 1.00 6.18 H new ATOM 981 N ARG A 53 7.914 -2.945 -0.139 1.00 1.03 N ATOM 982 CA ARG A 53 8.932 -2.751 -1.168 1.00 1.12 C ATOM 983 C ARG A 53 10.220 -3.502 -0.803 1.00 0.83 C ATOM 984 O ARG A 53 10.872 -4.081 -1.679 1.00 0.79 O ATOM 985 CB ARG A 53 9.213 -1.255 -1.370 1.00 1.38 C ATOM 986 CG ARG A 53 9.842 -0.993 -2.748 1.00 1.94 C ATOM 987 CD ARG A 53 10.715 0.268 -2.740 1.00 2.70 C ATOM 988 NE ARG A 53 9.994 1.465 -2.271 1.00 2.91 N ATOM 989 CZ ARG A 53 9.469 2.420 -3.058 1.00 3.37 C ATOM 990 NH1 ARG A 53 9.283 2.189 -4.363 1.00 3.83 N ATOM 991 NH2 ARG A 53 9.144 3.608 -2.538 1.00 4.42 N ATOM 0 H ARG A 53 7.768 -2.126 0.450 1.00 1.03 H new ATOM 0 HA ARG A 53 8.556 -3.159 -2.106 1.00 1.12 H new ATOM 0 HB2 ARG A 53 8.285 -0.691 -1.277 1.00 1.38 H new ATOM 0 HB3 ARG A 53 9.882 -0.898 -0.587 1.00 1.38 H new ATOM 0 HG2 ARG A 53 10.445 -1.852 -3.042 1.00 1.94 H new ATOM 0 HG3 ARG A 53 9.054 -0.886 -3.494 1.00 1.94 H new ATOM 0 HD2 ARG A 53 11.582 0.099 -2.101 1.00 2.70 H new ATOM 0 HD3 ARG A 53 11.092 0.449 -3.747 1.00 2.70 H new ATOM 0 HE ARG A 53 9.884 1.578 -1.263 1.00 2.91 H new ATOM 0 HH11 ARG A 53 9.540 1.286 -4.763 1.00 3.83 H new ATOM 0 HH12 ARG A 53 8.884 2.915 -4.958 1.00 3.83 H new ATOM 0 HH21 ARG A 53 9.295 3.789 -1.545 1.00 4.42 H new ATOM 0 HH22 ARG A 53 8.746 4.334 -3.134 1.00 4.42 H new ATOM 1005 N MET A 54 10.604 -3.504 0.482 1.00 0.75 N ATOM 1006 CA MET A 54 11.594 -4.428 0.970 1.00 0.75 C ATOM 1007 C MET A 54 11.075 -5.834 0.642 1.00 0.92 C ATOM 1008 O MET A 54 9.872 -6.050 0.550 1.00 1.13 O ATOM 1009 CB MET A 54 11.822 -4.166 2.475 1.00 0.80 C ATOM 1010 CG MET A 54 11.906 -5.471 3.261 1.00 1.03 C ATOM 1011 SD MET A 54 12.361 -5.403 5.008 1.00 1.48 S ATOM 1012 CE MET A 54 10.851 -4.687 5.690 1.00 3.31 C ATOM 0 H MET A 54 10.234 -2.869 1.189 1.00 0.75 H new ATOM 0 HA MET A 54 12.571 -4.311 0.501 1.00 0.75 H new ATOM 0 HB2 MET A 54 12.742 -3.597 2.612 1.00 0.80 H new ATOM 0 HB3 MET A 54 11.009 -3.555 2.867 1.00 0.80 H new ATOM 0 HG2 MET A 54 10.935 -5.962 3.191 1.00 1.03 H new ATOM 0 HG3 MET A 54 12.626 -6.115 2.757 1.00 1.03 H new ATOM 0 HE1 MET A 54 10.929 -4.639 6.776 1.00 3.31 H new ATOM 0 HE2 MET A 54 10.713 -3.682 5.292 1.00 3.31 H new ATOM 0 HE3 MET A 54 9.998 -5.307 5.415 1.00 3.31 H new ATOM 1022 N LYS A 55 12.001 -6.767 0.415 1.00 1.04 N ATOM 1023 CA LYS A 55 11.734 -8.111 -0.070 1.00 1.29 C ATOM 1024 C LYS A 55 11.632 -8.108 -1.600 1.00 1.21 C ATOM 1025 O LYS A 55 11.795 -9.165 -2.200 1.00 1.43 O ATOM 1026 CB LYS A 55 10.539 -8.768 0.663 1.00 1.70 C ATOM 1027 CG LYS A 55 10.474 -10.303 0.612 1.00 1.93 C ATOM 1028 CD LYS A 55 11.612 -11.028 1.336 1.00 2.33 C ATOM 1029 CE LYS A 55 11.659 -10.838 2.857 1.00 3.17 C ATOM 1030 NZ LYS A 55 12.726 -11.673 3.453 1.00 4.03 N ATOM 0 H LYS A 55 12.994 -6.595 0.572 1.00 1.04 H new ATOM 0 HA LYS A 55 12.577 -8.757 0.175 1.00 1.29 H new ATOM 0 HB2 LYS A 55 10.567 -8.461 1.708 1.00 1.70 H new ATOM 0 HB3 LYS A 55 9.617 -8.371 0.239 1.00 1.70 H new ATOM 0 HG2 LYS A 55 9.526 -10.625 1.044 1.00 1.93 H new ATOM 0 HG3 LYS A 55 10.471 -10.616 -0.432 1.00 1.93 H new ATOM 0 HD2 LYS A 55 11.532 -12.094 1.124 1.00 2.33 H new ATOM 0 HD3 LYS A 55 12.559 -10.689 0.916 1.00 2.33 H new ATOM 0 HE2 LYS A 55 11.836 -9.789 3.093 1.00 3.17 H new ATOM 0 HE3 LYS A 55 10.696 -11.104 3.292 1.00 3.17 H new ATOM 0 HZ1 LYS A 55 12.743 -11.531 4.483 1.00 4.03 H new ATOM 0 HZ2 LYS A 55 12.540 -12.675 3.244 1.00 4.03 H new ATOM 0 HZ3 LYS A 55 13.646 -11.400 3.051 1.00 4.03 H new ATOM 1044 N TRP A 56 11.451 -6.941 -2.250 1.00 1.09 N ATOM 1045 CA TRP A 56 11.554 -6.878 -3.701 1.00 1.09 C ATOM 1046 C TRP A 56 12.986 -6.486 -4.034 1.00 0.92 C ATOM 1047 O TRP A 56 13.842 -7.351 -4.217 1.00 1.11 O ATOM 1048 CB TRP A 56 10.478 -5.972 -4.321 1.00 1.26 C ATOM 1049 CG TRP A 56 9.989 -6.439 -5.657 1.00 1.30 C ATOM 1050 CD1 TRP A 56 8.889 -7.201 -5.847 1.00 1.72 C ATOM 1051 CD2 TRP A 56 10.588 -6.281 -6.969 1.00 1.40 C ATOM 1052 NE1 TRP A 56 8.751 -7.500 -7.184 1.00 1.81 N ATOM 1053 CE2 TRP A 56 9.780 -6.962 -7.926 1.00 1.65 C ATOM 1054 CE3 TRP A 56 11.738 -5.626 -7.440 1.00 1.84 C ATOM 1055 CZ2 TRP A 56 10.097 -6.985 -9.290 1.00 2.08 C ATOM 1056 CZ3 TRP A 56 12.083 -5.662 -8.804 1.00 2.45 C ATOM 1057 CH2 TRP A 56 11.254 -6.323 -9.729 1.00 2.49 C ATOM 0 H TRP A 56 11.238 -6.053 -1.795 1.00 1.09 H new ATOM 0 HA TRP A 56 11.348 -7.848 -4.153 1.00 1.09 H new ATOM 0 HB2 TRP A 56 9.632 -5.909 -3.637 1.00 1.26 H new ATOM 0 HB3 TRP A 56 10.881 -4.964 -4.424 1.00 1.26 H new ATOM 0 HD1 TRP A 56 8.218 -7.527 -5.066 1.00 1.72 H new ATOM 0 HE1 TRP A 56 7.985 -8.049 -7.575 1.00 1.81 H new ATOM 0 HE3 TRP A 56 12.366 -5.087 -6.746 1.00 1.84 H new ATOM 0 HZ2 TRP A 56 9.461 -7.504 -9.992 1.00 2.08 H new ATOM 0 HZ3 TRP A 56 12.988 -5.180 -9.142 1.00 2.45 H new ATOM 0 HH2 TRP A 56 11.508 -6.321 -10.779 1.00 2.49 H new