USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 604 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 87 LYS NZ :NH3+ 154:sc= 2.21 (180deg=1.05) USER MOD Set 1.2: A 89 HIS : no HD1:sc= 0.889 K(o=3.1,f=-2) USER MOD Set 2.1: A 44 HIS : no HE2:sc= 0.291 K(o=-0.49,f=-3.5!) USER MOD Set 2.2: A 93 MET CE :methyl -178:sc= -0.784 (180deg=-0.714) USER MOD Set 3.1: A 34 CYS SG : rot -29:sc= -0.284 USER MOD Set 3.2: A 69 MET CE :methyl -172:sc=-0.00338 (180deg=-0.0858) USER MOD Single : A 14 LYS NZ :NH3+ 178:sc= 1.25 (180deg=1.16) USER MOD Single : A 21 SER OG : rot 5:sc= 0.178 USER MOD Single : A 22 CYS SG : rot 50:sc= 0.637 USER MOD Single : A 23 SER OG : rot 133:sc= 1.1 USER MOD Single : A 28 GLN : amide:sc= -0.296 X(o=-0.3,f=-0.056) USER MOD Single : A 29 ASN : amide:sc= 0.726 K(o=0.73,f=0) USER MOD Single : A 32 SER OG : rot -33:sc= 0.0458 USER MOD Single : A 35 THR OG1 : rot 73:sc= 0.59 USER MOD Single : A 37 HIS : no HD1:sc= -0.0726 X(o=-0.073,f=-0.073) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot -42:sc= 0.203 USER MOD Single : A 63 SER OG : rot -80:sc= 1.72 USER MOD Single : A 68 LYS NZ :NH3+ -176:sc= 2.01 (180deg=1.98) USER MOD Single : A 72 LYS NZ :NH3+ 151:sc= 1.56 (180deg=0.414) USER MOD Single : A 73 LYS NZ :NH3+ 150:sc= 2.24 (180deg=1.46) USER MOD Single : A 77 SER OG : rot -29:sc= 0.0859 USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot 58:sc= 1.29 USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 126 N PHE A 11 -11.808 -0.475 0.916 1.00 0.00 N ATOM 127 CA PHE A 11 -10.712 0.436 1.270 1.00 0.00 C ATOM 128 C PHE A 11 -9.376 0.041 0.653 1.00 0.00 C ATOM 129 O PHE A 11 -8.315 0.247 1.238 1.00 0.00 O ATOM 130 CB PHE A 11 -10.577 0.533 2.791 1.00 0.00 C ATOM 131 CG PHE A 11 -11.885 0.830 3.477 1.00 0.00 C ATOM 132 CD1 PHE A 11 -12.623 1.934 3.029 1.00 0.00 C ATOM 133 CD2 PHE A 11 -12.373 0.030 4.524 1.00 0.00 C ATOM 134 CE1 PHE A 11 -13.811 2.296 3.679 1.00 0.00 C ATOM 135 CE2 PHE A 11 -13.581 0.373 5.160 1.00 0.00 C ATOM 136 CZ PHE A 11 -14.292 1.517 4.748 1.00 0.00 C ATOM 0 HA PHE A 11 -10.973 1.410 0.855 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.175 -0.404 3.176 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.857 1.314 3.038 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.276 2.507 2.182 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -11.823 -0.845 4.840 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -14.357 3.172 3.360 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -13.962 -0.240 5.963 1.00 0.00 H new ATOM 0 HZ PHE A 11 -15.205 1.796 5.252 1.00 0.00 H new ATOM 146 N VAL A 12 -9.408 -0.597 -0.508 1.00 0.00 N ATOM 147 CA VAL A 12 -8.159 -1.010 -1.150 1.00 0.00 C ATOM 148 C VAL A 12 -7.352 0.213 -1.551 1.00 0.00 C ATOM 149 O VAL A 12 -7.868 1.164 -2.145 1.00 0.00 O ATOM 150 CB VAL A 12 -8.313 -1.972 -2.332 1.00 0.00 C ATOM 151 CG1 VAL A 12 -6.943 -2.579 -2.687 1.00 0.00 C ATOM 152 CG2 VAL A 12 -9.217 -3.140 -1.964 1.00 0.00 C ATOM 0 H VAL A 12 -10.258 -0.837 -1.017 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.626 -1.590 -0.396 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.734 -1.406 -3.163 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.055 -3.263 -3.528 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.251 -1.782 -2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.552 -3.123 -1.827 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.312 -3.810 -2.819 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -8.786 -3.683 -1.123 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.202 -2.764 -1.686 1.00 0.00 H new ATOM 162 N VAL A 13 -6.054 0.124 -1.306 1.00 0.00 N ATOM 163 CA VAL A 13 -5.058 0.872 -2.043 1.00 0.00 C ATOM 164 C VAL A 13 -4.106 -0.076 -2.758 1.00 0.00 C ATOM 165 O VAL A 13 -3.556 -1.003 -2.176 1.00 0.00 O ATOM 166 CB VAL A 13 -4.297 1.861 -1.149 1.00 0.00 C ATOM 167 CG1 VAL A 13 -5.240 2.931 -0.598 1.00 0.00 C ATOM 168 CG2 VAL A 13 -3.520 1.237 0.013 1.00 0.00 C ATOM 0 H VAL A 13 -5.662 -0.477 -0.581 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.579 1.468 -2.792 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.550 2.296 -1.813 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.679 3.621 0.033 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.690 3.480 -1.425 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.024 2.456 -0.008 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.020 2.022 0.580 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.209 0.701 0.666 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.777 0.542 -0.378 1.00 0.00 H new ATOM 178 N LYS A 14 -3.939 0.140 -4.052 1.00 0.00 N ATOM 179 CA LYS A 14 -2.909 -0.475 -4.887 1.00 0.00 C ATOM 180 C LYS A 14 -1.592 0.194 -4.529 1.00 0.00 C ATOM 181 O LYS A 14 -1.550 1.402 -4.315 1.00 0.00 O ATOM 182 CB LYS A 14 -3.275 -0.155 -6.337 1.00 0.00 C ATOM 183 CG LYS A 14 -2.156 -0.228 -7.395 1.00 0.00 C ATOM 184 CD LYS A 14 -2.699 0.155 -8.780 1.00 0.00 C ATOM 185 CE LYS A 14 -1.630 0.113 -9.881 1.00 0.00 C ATOM 186 NZ LYS A 14 -1.417 -1.261 -10.397 1.00 0.00 N ATOM 0 H LYS A 14 -4.541 0.775 -4.576 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.831 -1.553 -4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.068 -0.839 -6.641 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.694 0.851 -6.362 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.342 0.442 -7.119 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.742 -1.236 -7.426 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.511 -0.522 -9.045 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.123 1.158 -8.732 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.929 0.766 -10.701 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.691 0.503 -9.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.712 -1.239 -11.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.075 -1.872 -9.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.314 -1.637 -10.764 1.00 0.00 H new ATOM 200 N LEU A 15 -0.510 -0.561 -4.548 1.00 0.00 N ATOM 201 CA LEU A 15 0.845 -0.100 -4.333 1.00 0.00 C ATOM 202 C LEU A 15 1.704 -0.563 -5.490 1.00 0.00 C ATOM 203 O LEU A 15 1.680 -1.741 -5.855 1.00 0.00 O ATOM 204 CB LEU A 15 1.365 -0.634 -2.993 1.00 0.00 C ATOM 205 CG LEU A 15 0.516 -0.108 -1.845 1.00 0.00 C ATOM 206 CD1 LEU A 15 -0.316 -1.184 -1.181 1.00 0.00 C ATOM 207 CD2 LEU A 15 1.307 0.652 -0.816 1.00 0.00 C ATOM 0 H LEU A 15 -0.557 -1.565 -4.723 1.00 0.00 H new ATOM 0 HA LEU A 15 0.878 0.989 -4.289 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.347 -1.724 -2.997 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.403 -0.333 -2.853 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.168 0.598 -2.317 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.899 -0.745 -0.371 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.990 -1.627 -1.914 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.341 -1.956 -0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.640 0.998 -0.027 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.068 -0.000 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.787 1.510 -1.287 1.00 0.00 H new ATOM 219 N ARG A 16 2.482 0.359 -6.051 1.00 0.00 N ATOM 220 CA ARG A 16 3.347 0.076 -7.196 1.00 0.00 C ATOM 221 C ARG A 16 4.708 0.743 -7.075 1.00 0.00 C ATOM 222 O ARG A 16 4.810 1.951 -6.900 1.00 0.00 O ATOM 223 CB ARG A 16 2.597 0.463 -8.481 1.00 0.00 C ATOM 224 CG ARG A 16 3.414 0.135 -9.740 1.00 0.00 C ATOM 225 CD ARG A 16 4.115 1.342 -10.366 1.00 0.00 C ATOM 226 NE ARG A 16 3.194 2.398 -10.834 1.00 0.00 N ATOM 227 CZ ARG A 16 2.421 2.398 -11.901 1.00 0.00 C ATOM 228 NH1 ARG A 16 2.282 1.369 -12.688 1.00 0.00 N ATOM 229 NH2 ARG A 16 1.766 3.483 -12.184 1.00 0.00 N ATOM 0 H ARG A 16 2.531 1.324 -5.725 1.00 0.00 H new ATOM 0 HA ARG A 16 3.569 -0.991 -7.228 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.644 -0.065 -8.518 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.370 1.529 -8.462 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.163 -0.615 -9.488 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.753 -0.312 -10.482 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.800 1.770 -9.635 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.719 1.002 -11.208 1.00 0.00 H new ATOM 0 HE ARG A 16 3.151 3.237 -10.255 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.787 0.505 -12.491 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.669 1.428 -13.501 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.858 4.305 -11.587 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.160 3.514 -13.004 1.00 0.00 H new ATOM 243 N GLY A 17 5.753 -0.065 -7.190 1.00 0.00 N ATOM 244 CA GLY A 17 7.148 0.362 -7.218 1.00 0.00 C ATOM 245 C GLY A 17 8.064 -0.472 -6.302 1.00 0.00 C ATOM 246 O GLY A 17 9.252 -0.628 -6.593 1.00 0.00 O ATOM 0 H GLY A 17 5.650 -1.077 -7.270 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.518 0.301 -8.241 1.00 0.00 H new ATOM 0 HA3 GLY A 17 7.205 1.409 -6.920 1.00 0.00 H new ATOM 250 N LEU A 18 7.473 -1.001 -5.218 1.00 0.00 N ATOM 251 CA LEU A 18 8.042 -1.778 -4.100 1.00 0.00 C ATOM 252 C LEU A 18 9.174 -2.779 -4.447 1.00 0.00 C ATOM 253 O LEU A 18 9.281 -3.238 -5.584 1.00 0.00 O ATOM 254 CB LEU A 18 6.928 -2.495 -3.279 1.00 0.00 C ATOM 255 CG LEU A 18 5.511 -2.632 -3.871 1.00 0.00 C ATOM 256 CD1 LEU A 18 4.854 -3.909 -3.360 1.00 0.00 C ATOM 257 CD2 LEU A 18 4.568 -1.470 -3.535 1.00 0.00 C ATOM 0 H LEU A 18 6.468 -0.881 -5.088 1.00 0.00 H new ATOM 0 HA LEU A 18 8.532 -1.012 -3.499 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.285 -3.500 -3.054 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.834 -1.969 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 18 5.657 -2.642 -4.951 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.853 -3.998 -3.783 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.452 -4.770 -3.658 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.786 -3.873 -2.273 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.594 -1.648 -3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.454 -1.395 -2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.985 -0.540 -3.921 1.00 0.00 H new ATOM 269 N PRO A 19 10.003 -3.177 -3.458 1.00 0.00 N ATOM 270 CA PRO A 19 11.020 -4.222 -3.628 1.00 0.00 C ATOM 271 C PRO A 19 10.448 -5.544 -4.175 1.00 0.00 C ATOM 272 O PRO A 19 9.355 -5.966 -3.792 1.00 0.00 O ATOM 273 CB PRO A 19 11.636 -4.424 -2.234 1.00 0.00 C ATOM 274 CG PRO A 19 11.297 -3.147 -1.463 1.00 0.00 C ATOM 275 CD PRO A 19 9.979 -2.707 -2.077 1.00 0.00 C ATOM 0 HA PRO A 19 11.757 -3.914 -4.370 1.00 0.00 H new ATOM 0 HB2 PRO A 19 11.221 -5.304 -1.743 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.714 -4.573 -2.297 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.199 -3.337 -0.394 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.070 -2.388 -1.583 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.135 -3.132 -1.535 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.872 -1.623 -2.035 1.00 0.00 H new ATOM 283 N TRP A 20 11.224 -6.275 -4.986 1.00 0.00 N ATOM 284 CA TRP A 20 10.881 -7.620 -5.500 1.00 0.00 C ATOM 285 C TRP A 20 10.893 -8.751 -4.438 1.00 0.00 C ATOM 286 O TRP A 20 10.909 -9.938 -4.764 1.00 0.00 O ATOM 287 CB TRP A 20 11.716 -7.935 -6.754 1.00 0.00 C ATOM 288 CG TRP A 20 13.118 -7.412 -6.829 1.00 0.00 C ATOM 289 CD1 TRP A 20 14.081 -7.503 -5.883 1.00 0.00 C ATOM 290 CD2 TRP A 20 13.722 -6.693 -7.945 1.00 0.00 C ATOM 291 NE1 TRP A 20 15.227 -6.867 -6.329 1.00 0.00 N ATOM 292 CE2 TRP A 20 15.061 -6.349 -7.597 1.00 0.00 C ATOM 293 CE3 TRP A 20 13.254 -6.286 -9.212 1.00 0.00 C ATOM 294 CZ2 TRP A 20 15.896 -5.626 -8.464 1.00 0.00 C ATOM 295 CZ3 TRP A 20 14.087 -5.569 -10.097 1.00 0.00 C ATOM 296 CH2 TRP A 20 15.403 -5.236 -9.723 1.00 0.00 C ATOM 0 H TRP A 20 12.131 -5.945 -5.315 1.00 0.00 H new ATOM 0 HA TRP A 20 9.831 -7.587 -5.791 1.00 0.00 H new ATOM 0 HB2 TRP A 20 11.760 -9.019 -6.859 1.00 0.00 H new ATOM 0 HB3 TRP A 20 11.173 -7.553 -7.618 1.00 0.00 H new ATOM 0 HD1 TRP A 20 13.973 -7.995 -4.928 1.00 0.00 H new ATOM 0 HE1 TRP A 20 16.088 -6.791 -5.787 1.00 0.00 H new ATOM 0 HE3 TRP A 20 12.244 -6.527 -9.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 16.903 -5.373 -8.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 13.713 -5.274 -11.066 1.00 0.00 H new ATOM 0 HH2 TRP A 20 16.034 -4.682 -10.402 1.00 0.00 H new ATOM 307 N SER A 21 10.855 -8.390 -3.150 1.00 0.00 N ATOM 308 CA SER A 21 10.664 -9.274 -1.985 1.00 0.00 C ATOM 309 C SER A 21 9.835 -8.595 -0.870 1.00 0.00 C ATOM 310 O SER A 21 9.920 -8.980 0.298 1.00 0.00 O ATOM 311 CB SER A 21 12.029 -9.736 -1.448 1.00 0.00 C ATOM 312 OG SER A 21 12.687 -10.587 -2.376 1.00 0.00 O ATOM 0 H SER A 21 10.963 -7.415 -2.872 1.00 0.00 H new ATOM 0 HA SER A 21 10.097 -10.144 -2.315 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.654 -8.867 -1.241 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.892 -10.262 -0.503 1.00 0.00 H new ATOM 0 HG SER A 21 12.165 -10.634 -3.204 1.00 0.00 H new ATOM 318 N CYS A 22 9.052 -7.558 -1.208 1.00 0.00 N ATOM 319 CA CYS A 22 8.193 -6.820 -0.269 1.00 0.00 C ATOM 320 C CYS A 22 7.179 -7.741 0.448 1.00 0.00 C ATOM 321 O CYS A 22 6.760 -8.767 -0.097 1.00 0.00 O ATOM 322 CB CYS A 22 7.492 -5.702 -1.061 1.00 0.00 C ATOM 323 SG CYS A 22 6.775 -4.444 0.034 1.00 0.00 S ATOM 0 H CYS A 22 8.998 -7.202 -2.162 1.00 0.00 H new ATOM 0 HA CYS A 22 8.802 -6.392 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.208 -5.231 -1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.706 -6.134 -1.681 1.00 0.00 H new ATOM 0 HG CYS A 22 7.671 -4.053 0.891 1.00 0.00 H new ATOM 329 N SER A 23 6.752 -7.370 1.657 1.00 0.00 N ATOM 330 CA SER A 23 5.755 -8.110 2.445 1.00 0.00 C ATOM 331 C SER A 23 4.871 -7.200 3.277 1.00 0.00 C ATOM 332 O SER A 23 5.124 -6.020 3.482 1.00 0.00 O ATOM 333 CB SER A 23 6.396 -9.123 3.412 1.00 0.00 C ATOM 334 OG SER A 23 7.231 -8.486 4.366 1.00 0.00 O ATOM 0 H SER A 23 7.094 -6.532 2.127 1.00 0.00 H new ATOM 0 HA SER A 23 5.157 -8.630 1.697 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.613 -9.678 3.928 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.980 -9.848 2.845 1.00 0.00 H new ATOM 0 HG SER A 23 7.026 -8.829 5.261 1.00 0.00 H new ATOM 340 N VAL A 24 3.832 -7.798 3.833 1.00 0.00 N ATOM 341 CA VAL A 24 3.002 -7.297 4.900 1.00 0.00 C ATOM 342 C VAL A 24 3.693 -6.564 6.053 1.00 0.00 C ATOM 343 O VAL A 24 3.125 -5.623 6.595 1.00 0.00 O ATOM 344 CB VAL A 24 2.227 -8.494 5.449 1.00 0.00 C ATOM 345 CG1 VAL A 24 1.067 -7.925 6.202 1.00 0.00 C ATOM 346 CG2 VAL A 24 1.671 -9.407 4.353 1.00 0.00 C ATOM 0 H VAL A 24 3.528 -8.720 3.520 1.00 0.00 H new ATOM 0 HA VAL A 24 2.382 -6.519 4.456 1.00 0.00 H new ATOM 0 HB VAL A 24 2.900 -9.098 6.058 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.472 -8.736 6.621 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.433 -7.290 7.009 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.450 -7.333 5.526 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.132 -10.237 4.810 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.992 -8.840 3.717 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.493 -9.795 3.751 1.00 0.00 H new ATOM 356 N GLU A 25 4.903 -6.927 6.462 1.00 0.00 N ATOM 357 CA GLU A 25 5.575 -6.203 7.546 1.00 0.00 C ATOM 358 C GLU A 25 6.102 -4.863 7.034 1.00 0.00 C ATOM 359 O GLU A 25 6.055 -3.858 7.734 1.00 0.00 O ATOM 360 CB GLU A 25 6.729 -7.052 8.077 1.00 0.00 C ATOM 361 CG GLU A 25 6.251 -8.322 8.797 1.00 0.00 C ATOM 362 CD GLU A 25 5.858 -9.480 7.851 1.00 0.00 C ATOM 363 OE1 GLU A 25 6.492 -9.664 6.783 1.00 0.00 O ATOM 364 OE2 GLU A 25 4.913 -10.235 8.188 1.00 0.00 O ATOM 0 H GLU A 25 5.435 -7.704 6.071 1.00 0.00 H new ATOM 0 HA GLU A 25 4.865 -6.012 8.350 1.00 0.00 H new ATOM 0 HB2 GLU A 25 7.379 -7.332 7.248 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.328 -6.454 8.764 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.041 -8.666 9.465 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.393 -8.071 9.421 1.00 0.00 H new ATOM 371 N ASP A 26 6.528 -4.862 5.775 1.00 0.00 N ATOM 372 CA ASP A 26 7.032 -3.764 4.956 1.00 0.00 C ATOM 373 C ASP A 26 5.942 -2.779 4.502 1.00 0.00 C ATOM 374 O ASP A 26 6.210 -1.599 4.298 1.00 0.00 O ATOM 375 CB ASP A 26 7.614 -4.424 3.698 1.00 0.00 C ATOM 376 CG ASP A 26 8.967 -3.853 3.244 1.00 0.00 C ATOM 377 OD1 ASP A 26 9.838 -3.572 4.103 1.00 0.00 O ATOM 378 OD2 ASP A 26 9.185 -3.746 2.016 1.00 0.00 O ATOM 0 H ASP A 26 6.528 -5.732 5.242 1.00 0.00 H new ATOM 0 HA ASP A 26 7.748 -3.189 5.543 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.729 -5.492 3.884 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.898 -4.318 2.883 1.00 0.00 H new ATOM 383 N VAL A 27 4.698 -3.244 4.357 1.00 0.00 N ATOM 384 CA VAL A 27 3.582 -2.458 3.791 1.00 0.00 C ATOM 385 C VAL A 27 2.931 -1.659 4.915 1.00 0.00 C ATOM 386 O VAL A 27 2.441 -0.546 4.743 1.00 0.00 O ATOM 387 CB VAL A 27 2.578 -3.406 3.091 1.00 0.00 C ATOM 388 CG1 VAL A 27 1.590 -4.076 4.018 1.00 0.00 C ATOM 389 CG2 VAL A 27 1.850 -2.771 1.914 1.00 0.00 C ATOM 0 H VAL A 27 4.427 -4.188 4.631 1.00 0.00 H new ATOM 0 HA VAL A 27 3.943 -1.758 3.037 1.00 0.00 H new ATOM 0 HB VAL A 27 3.225 -4.191 2.699 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.928 -4.720 3.440 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.129 -4.675 4.752 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.000 -3.317 4.531 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.165 -3.497 1.476 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.288 -1.903 2.259 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.576 -2.458 1.163 1.00 0.00 H new ATOM 399 N GLN A 28 3.036 -2.241 6.106 1.00 0.00 N ATOM 400 CA GLN A 28 2.637 -1.741 7.402 1.00 0.00 C ATOM 401 C GLN A 28 3.725 -0.843 8.014 1.00 0.00 C ATOM 402 O GLN A 28 3.421 0.096 8.745 1.00 0.00 O ATOM 403 CB GLN A 28 2.449 -3.013 8.223 1.00 0.00 C ATOM 404 CG GLN A 28 1.080 -3.694 8.030 1.00 0.00 C ATOM 405 CD GLN A 28 0.859 -4.653 9.187 1.00 0.00 C ATOM 406 OE1 GLN A 28 0.198 -4.378 10.180 1.00 0.00 O ATOM 407 NE2 GLN A 28 1.487 -5.796 9.094 1.00 0.00 N ATOM 0 H GLN A 28 3.447 -3.171 6.186 1.00 0.00 H new ATOM 0 HA GLN A 28 1.742 -1.121 7.361 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.235 -3.721 7.960 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.577 -2.773 9.278 1.00 0.00 H new ATOM 0 HG2 GLN A 28 0.286 -2.948 7.998 1.00 0.00 H new ATOM 0 HG3 GLN A 28 1.053 -4.230 7.081 1.00 0.00 H new ATOM 0 HE21 GLN A 28 2.034 -6.011 8.260 1.00 0.00 H new ATOM 0 HE22 GLN A 28 1.430 -6.473 9.855 1.00 0.00 H new ATOM 416 N ASN A 29 4.992 -1.084 7.665 1.00 0.00 N ATOM 417 CA ASN A 29 6.121 -0.184 7.875 1.00 0.00 C ATOM 418 C ASN A 29 6.042 1.053 6.970 1.00 0.00 C ATOM 419 O ASN A 29 6.272 2.168 7.438 1.00 0.00 O ATOM 420 CB ASN A 29 7.395 -0.979 7.557 1.00 0.00 C ATOM 421 CG ASN A 29 8.220 -1.296 8.787 1.00 0.00 C ATOM 422 OD1 ASN A 29 9.019 -0.500 9.261 1.00 0.00 O ATOM 423 ND2 ASN A 29 8.038 -2.470 9.343 1.00 0.00 N ATOM 0 H ASN A 29 5.267 -1.953 7.207 1.00 0.00 H new ATOM 0 HA ASN A 29 6.116 0.176 8.904 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.121 -1.910 7.061 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.005 -0.411 6.854 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.565 -2.726 10.178 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.370 -3.127 8.940 1.00 0.00 H new ATOM 430 N PHE A 30 5.688 0.881 5.687 1.00 0.00 N ATOM 431 CA PHE A 30 5.431 1.994 4.781 1.00 0.00 C ATOM 432 C PHE A 30 4.295 2.877 5.281 1.00 0.00 C ATOM 433 O PHE A 30 4.362 4.104 5.174 1.00 0.00 O ATOM 434 CB PHE A 30 5.183 1.479 3.358 1.00 0.00 C ATOM 435 CG PHE A 30 4.996 2.622 2.389 1.00 0.00 C ATOM 436 CD1 PHE A 30 6.029 3.559 2.274 1.00 0.00 C ATOM 437 CD2 PHE A 30 3.803 2.805 1.669 1.00 0.00 C ATOM 438 CE1 PHE A 30 5.910 4.644 1.406 1.00 0.00 C ATOM 439 CE2 PHE A 30 3.667 3.929 0.828 1.00 0.00 C ATOM 440 CZ PHE A 30 4.728 4.846 0.680 1.00 0.00 C ATOM 0 H PHE A 30 5.574 -0.036 5.256 1.00 0.00 H new ATOM 0 HA PHE A 30 6.319 2.625 4.755 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.024 0.863 3.040 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.299 0.842 3.348 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.927 3.441 2.863 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.997 2.091 1.759 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.734 5.333 1.292 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.743 4.089 0.293 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.631 5.692 0.016 1.00 0.00 H new ATOM 450 N LEU A 31 3.302 2.248 5.911 1.00 0.00 N ATOM 451 CA LEU A 31 2.110 2.897 6.449 1.00 0.00 C ATOM 452 C LEU A 31 2.032 2.765 7.963 1.00 0.00 C ATOM 453 O LEU A 31 1.012 2.419 8.560 1.00 0.00 O ATOM 454 CB LEU A 31 0.905 2.448 5.661 1.00 0.00 C ATOM 455 CG LEU A 31 1.027 3.183 4.318 1.00 0.00 C ATOM 456 CD1 LEU A 31 0.460 2.262 3.305 1.00 0.00 C ATOM 457 CD2 LEU A 31 0.329 4.535 4.303 1.00 0.00 C ATOM 0 H LEU A 31 3.307 1.240 6.065 1.00 0.00 H new ATOM 0 HA LEU A 31 2.154 3.978 6.314 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.902 1.367 5.523 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.022 2.707 6.172 1.00 0.00 H new ATOM 0 HG LEU A 31 2.070 3.423 4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.516 2.726 2.320 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.028 1.332 3.301 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.581 2.050 3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.455 4.999 3.325 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.733 4.398 4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.764 5.178 5.068 1.00 0.00 H new ATOM 469 N SER A 32 3.165 3.128 8.553 1.00 0.00 N ATOM 470 CA SER A 32 3.351 3.391 9.989 1.00 0.00 C ATOM 471 C SER A 32 2.276 4.350 10.551 1.00 0.00 C ATOM 472 O SER A 32 1.910 4.313 11.727 1.00 0.00 O ATOM 473 CB SER A 32 4.769 3.949 10.204 1.00 0.00 C ATOM 474 OG SER A 32 4.870 5.336 9.901 1.00 0.00 O ATOM 0 H SER A 32 4.027 3.255 8.022 1.00 0.00 H new ATOM 0 HA SER A 32 3.235 2.457 10.538 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.065 3.786 11.240 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.471 3.394 9.581 1.00 0.00 H new ATOM 0 HG SER A 32 4.261 5.555 9.166 1.00 0.00 H new ATOM 480 N ASP A 33 1.744 5.182 9.654 1.00 0.00 N ATOM 481 CA ASP A 33 0.715 6.207 9.782 1.00 0.00 C ATOM 482 C ASP A 33 -0.709 5.654 9.990 1.00 0.00 C ATOM 483 O ASP A 33 -1.604 6.398 10.399 1.00 0.00 O ATOM 484 CB ASP A 33 0.696 6.982 8.446 1.00 0.00 C ATOM 485 CG ASP A 33 2.068 7.447 7.933 1.00 0.00 C ATOM 486 OD1 ASP A 33 2.927 6.587 7.624 1.00 0.00 O ATOM 487 OD2 ASP A 33 2.234 8.671 7.728 1.00 0.00 O ATOM 0 H ASP A 33 2.074 5.143 8.690 1.00 0.00 H new ATOM 0 HA ASP A 33 0.962 6.807 10.658 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.238 6.350 7.685 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.055 7.856 8.562 1.00 0.00 H new ATOM 492 N CYS A 34 -0.950 4.387 9.630 1.00 0.00 N ATOM 493 CA CYS A 34 -2.228 3.963 9.053 1.00 0.00 C ATOM 494 C CYS A 34 -2.794 2.672 9.661 1.00 0.00 C ATOM 495 O CYS A 34 -2.059 1.768 10.068 1.00 0.00 O ATOM 496 CB CYS A 34 -2.011 3.784 7.537 1.00 0.00 C ATOM 497 SG CYS A 34 -3.367 4.543 6.624 1.00 0.00 S ATOM 0 H CYS A 34 -0.269 3.634 9.730 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.969 4.731 9.275 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.065 4.237 7.241 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.947 2.723 7.294 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.448 4.510 7.345 1.00 0.00 H new ATOM 503 N THR A 35 -4.123 2.562 9.651 1.00 0.00 N ATOM 504 CA THR A 35 -4.872 1.346 9.994 1.00 0.00 C ATOM 505 C THR A 35 -5.163 0.565 8.712 1.00 0.00 C ATOM 506 O THR A 35 -5.870 1.046 7.827 1.00 0.00 O ATOM 507 CB THR A 35 -6.232 1.657 10.661 1.00 0.00 C ATOM 508 OG1 THR A 35 -6.237 2.887 11.358 1.00 0.00 O ATOM 509 CG2 THR A 35 -6.695 0.570 11.631 1.00 0.00 C ATOM 0 H THR A 35 -4.730 3.341 9.396 1.00 0.00 H new ATOM 0 HA THR A 35 -4.259 0.779 10.695 1.00 0.00 H new ATOM 0 HB THR A 35 -6.924 1.708 9.820 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.236 3.627 10.716 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.655 0.853 12.063 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.801 -0.374 11.096 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.959 0.455 12.427 1.00 0.00 H new ATOM 517 N ILE A 36 -4.683 -0.671 8.624 1.00 0.00 N ATOM 518 CA ILE A 36 -5.299 -1.704 7.772 1.00 0.00 C ATOM 519 C ILE A 36 -6.373 -2.376 8.650 1.00 0.00 C ATOM 520 O ILE A 36 -6.228 -2.429 9.870 1.00 0.00 O ATOM 521 CB ILE A 36 -4.222 -2.726 7.280 1.00 0.00 C ATOM 522 CG1 ILE A 36 -3.451 -2.232 6.037 1.00 0.00 C ATOM 523 CG2 ILE A 36 -4.790 -4.096 6.852 1.00 0.00 C ATOM 524 CD1 ILE A 36 -2.401 -1.144 6.250 1.00 0.00 C ATOM 0 H ILE A 36 -3.861 -0.992 9.135 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.743 -1.283 6.870 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.584 -2.824 8.159 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.958 -3.091 5.582 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.178 -1.862 5.314 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.975 -4.742 6.526 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.303 -4.557 7.696 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.494 -3.958 6.032 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.938 -0.893 5.296 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -2.876 -0.256 6.667 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -1.638 -1.505 6.939 1.00 0.00 H new ATOM 536 N HIS A 37 -7.430 -2.940 8.062 1.00 0.00 N ATOM 537 CA HIS A 37 -8.574 -3.558 8.768 1.00 0.00 C ATOM 538 C HIS A 37 -8.252 -4.816 9.631 1.00 0.00 C ATOM 539 O HIS A 37 -9.136 -5.466 10.189 1.00 0.00 O ATOM 540 CB HIS A 37 -9.630 -3.833 7.690 1.00 0.00 C ATOM 541 CG HIS A 37 -10.986 -4.285 8.128 1.00 0.00 C ATOM 542 ND1 HIS A 37 -11.432 -5.574 8.083 1.00 0.00 N ATOM 543 CD2 HIS A 37 -12.071 -3.479 8.354 1.00 0.00 C ATOM 544 CE1 HIS A 37 -12.757 -5.554 8.254 1.00 0.00 C ATOM 545 NE2 HIS A 37 -13.202 -4.300 8.444 1.00 0.00 N ATOM 0 H HIS A 37 -7.524 -2.985 7.047 1.00 0.00 H new ATOM 0 HA HIS A 37 -8.929 -2.865 9.531 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -9.756 -2.921 7.107 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -9.228 -4.590 7.016 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -12.056 -2.403 8.446 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -13.388 -6.431 8.241 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -14.164 -4.007 8.618 1.00 0.00 H new ATOM 553 N ASP A 38 -6.967 -5.142 9.769 1.00 0.00 N ATOM 554 CA ASP A 38 -6.380 -6.201 10.604 1.00 0.00 C ATOM 555 C ASP A 38 -4.864 -5.974 10.780 1.00 0.00 C ATOM 556 O ASP A 38 -4.359 -5.872 11.899 1.00 0.00 O ATOM 557 CB ASP A 38 -6.613 -7.562 9.924 1.00 0.00 C ATOM 558 CG ASP A 38 -5.727 -8.669 10.515 1.00 0.00 C ATOM 559 OD1 ASP A 38 -6.086 -9.245 11.569 1.00 0.00 O ATOM 560 OD2 ASP A 38 -4.659 -8.936 9.911 1.00 0.00 O ATOM 0 H ASP A 38 -6.246 -4.632 9.259 1.00 0.00 H new ATOM 0 HA ASP A 38 -6.854 -6.182 11.586 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -7.661 -7.843 10.029 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -6.413 -7.471 8.856 1.00 0.00 H new ATOM 565 N GLY A 39 -4.158 -5.888 9.649 1.00 0.00 N ATOM 566 CA GLY A 39 -2.707 -5.725 9.530 1.00 0.00 C ATOM 567 C GLY A 39 -2.123 -6.495 8.345 1.00 0.00 C ATOM 568 O GLY A 39 -1.345 -5.953 7.565 1.00 0.00 O ATOM 0 H GLY A 39 -4.612 -5.933 8.737 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.472 -4.666 9.422 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.230 -6.065 10.450 1.00 0.00 H new ATOM 572 N ALA A 40 -2.598 -7.724 8.154 1.00 0.00 N ATOM 573 CA ALA A 40 -2.241 -8.628 7.057 1.00 0.00 C ATOM 574 C ALA A 40 -3.491 -9.141 6.335 1.00 0.00 C ATOM 575 O ALA A 40 -3.443 -9.423 5.140 1.00 0.00 O ATOM 576 CB ALA A 40 -1.503 -9.817 7.696 1.00 0.00 C ATOM 0 H ALA A 40 -3.277 -8.140 8.791 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.626 -8.107 6.323 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.213 -10.525 6.920 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -0.612 -9.458 8.211 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.161 -10.312 8.411 1.00 0.00 H new ATOM 582 N ALA A 41 -4.635 -9.204 7.024 1.00 0.00 N ATOM 583 CA ALA A 41 -5.857 -9.770 6.450 1.00 0.00 C ATOM 584 C ALA A 41 -6.542 -8.866 5.403 1.00 0.00 C ATOM 585 O ALA A 41 -7.558 -9.269 4.837 1.00 0.00 O ATOM 586 CB ALA A 41 -6.815 -10.196 7.567 1.00 0.00 C ATOM 0 H ALA A 41 -4.739 -8.869 7.982 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.559 -10.654 5.886 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.721 -10.616 7.129 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.333 -10.947 8.193 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.074 -9.329 8.175 1.00 0.00 H new ATOM 592 N GLY A 42 -5.990 -7.679 5.103 1.00 0.00 N ATOM 593 CA GLY A 42 -6.487 -6.796 4.049 1.00 0.00 C ATOM 594 C GLY A 42 -5.452 -6.647 2.945 1.00 0.00 C ATOM 595 O GLY A 42 -5.763 -6.170 1.860 1.00 0.00 O ATOM 0 H GLY A 42 -5.177 -7.306 5.594 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.412 -7.198 3.636 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.724 -5.818 4.468 1.00 0.00 H new ATOM 599 N VAL A 43 -4.212 -7.063 3.196 1.00 0.00 N ATOM 600 CA VAL A 43 -3.109 -6.946 2.284 1.00 0.00 C ATOM 601 C VAL A 43 -3.025 -8.159 1.358 1.00 0.00 C ATOM 602 O VAL A 43 -3.350 -9.292 1.722 1.00 0.00 O ATOM 603 CB VAL A 43 -1.832 -6.706 3.100 1.00 0.00 C ATOM 604 CG1 VAL A 43 -1.919 -5.796 4.327 1.00 0.00 C ATOM 605 CG2 VAL A 43 -0.940 -7.874 3.355 1.00 0.00 C ATOM 0 H VAL A 43 -3.953 -7.506 4.078 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.250 -6.094 1.619 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.329 -6.110 2.338 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.938 -5.725 4.797 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.248 -4.803 4.021 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.633 -6.211 5.038 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.080 -7.553 3.942 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.490 -8.638 3.904 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.598 -8.285 2.405 1.00 0.00 H new ATOM 615 N HIS A 44 -2.528 -7.900 0.158 1.00 0.00 N ATOM 616 CA HIS A 44 -2.287 -8.859 -0.899 1.00 0.00 C ATOM 617 C HIS A 44 -1.066 -8.395 -1.688 1.00 0.00 C ATOM 618 O HIS A 44 -0.789 -7.196 -1.787 1.00 0.00 O ATOM 619 CB HIS A 44 -3.481 -8.931 -1.862 1.00 0.00 C ATOM 620 CG HIS A 44 -4.852 -8.676 -1.293 1.00 0.00 C ATOM 621 ND1 HIS A 44 -5.339 -7.435 -0.973 1.00 0.00 N ATOM 622 CD2 HIS A 44 -5.873 -9.571 -1.118 1.00 0.00 C ATOM 623 CE1 HIS A 44 -6.609 -7.569 -0.578 1.00 0.00 C ATOM 624 NE2 HIS A 44 -6.989 -8.858 -0.655 1.00 0.00 N ATOM 0 H HIS A 44 -2.267 -6.953 -0.117 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.133 -9.843 -0.456 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.311 -8.212 -2.663 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.485 -9.921 -2.318 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.820 -6.558 -1.027 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.828 -10.634 -1.303 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.240 -6.759 -0.245 1.00 0.00 H new ATOM 632 N PHE A 45 -0.370 -9.336 -2.307 1.00 0.00 N ATOM 633 CA PHE A 45 0.856 -9.074 -3.048 1.00 0.00 C ATOM 634 C PHE A 45 0.740 -9.667 -4.450 1.00 0.00 C ATOM 635 O PHE A 45 0.076 -10.687 -4.653 1.00 0.00 O ATOM 636 CB PHE A 45 2.040 -9.599 -2.223 1.00 0.00 C ATOM 637 CG PHE A 45 2.446 -8.611 -1.142 1.00 0.00 C ATOM 638 CD1 PHE A 45 1.746 -8.518 0.084 1.00 0.00 C ATOM 639 CD2 PHE A 45 3.475 -7.690 -1.425 1.00 0.00 C ATOM 640 CE1 PHE A 45 2.048 -7.484 0.981 1.00 0.00 C ATOM 641 CE2 PHE A 45 3.794 -6.682 -0.504 1.00 0.00 C ATOM 642 CZ PHE A 45 3.078 -6.582 0.697 1.00 0.00 C ATOM 0 H PHE A 45 -0.644 -10.318 -2.309 1.00 0.00 H new ATOM 0 HA PHE A 45 1.028 -8.008 -3.198 1.00 0.00 H new ATOM 0 HB2 PHE A 45 1.772 -10.551 -1.765 1.00 0.00 H new ATOM 0 HB3 PHE A 45 2.888 -9.789 -2.881 1.00 0.00 H new ATOM 0 HD1 PHE A 45 0.982 -9.241 0.328 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.020 -7.761 -2.355 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.483 -7.384 1.896 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.590 -5.984 -0.719 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.323 -5.805 1.406 1.00 0.00 H new ATOM 652 N ILE A 46 1.347 -8.996 -5.429 1.00 0.00 N ATOM 653 CA ILE A 46 1.310 -9.395 -6.838 1.00 0.00 C ATOM 654 C ILE A 46 2.630 -10.037 -7.173 1.00 0.00 C ATOM 655 O ILE A 46 3.709 -9.661 -6.711 1.00 0.00 O ATOM 656 CB ILE A 46 1.048 -8.204 -7.790 1.00 0.00 C ATOM 657 CG1 ILE A 46 -0.188 -7.373 -7.342 1.00 0.00 C ATOM 658 CG2 ILE A 46 0.987 -8.667 -9.272 1.00 0.00 C ATOM 659 CD1 ILE A 46 -1.443 -7.569 -8.180 1.00 0.00 C ATOM 0 H ILE A 46 1.887 -8.147 -5.264 1.00 0.00 H new ATOM 0 HA ILE A 46 0.483 -10.091 -6.978 1.00 0.00 H new ATOM 0 HB ILE A 46 1.897 -7.523 -7.726 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.419 -7.626 -6.307 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.079 -6.316 -7.360 1.00 0.00 H new ATOM 0 HG21 ILE A 46 0.802 -7.806 -9.915 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.935 -9.129 -9.548 1.00 0.00 H new ATOM 0 HG23 ILE A 46 0.182 -9.391 -9.394 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.245 -6.946 -7.785 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.239 -7.286 -9.213 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.745 -8.616 -8.143 1.00 0.00 H new ATOM 671 N TYR A 47 2.481 -11.039 -8.011 1.00 0.00 N ATOM 672 CA TYR A 47 3.396 -12.124 -8.167 1.00 0.00 C ATOM 673 C TYR A 47 3.546 -12.359 -9.657 1.00 0.00 C ATOM 674 O TYR A 47 2.556 -12.579 -10.364 1.00 0.00 O ATOM 675 CB TYR A 47 2.801 -13.301 -7.394 1.00 0.00 C ATOM 676 CG TYR A 47 3.339 -13.379 -5.981 1.00 0.00 C ATOM 677 CD1 TYR A 47 4.652 -13.826 -5.749 1.00 0.00 C ATOM 678 CD2 TYR A 47 2.550 -12.926 -4.910 1.00 0.00 C ATOM 679 CE1 TYR A 47 5.186 -13.811 -4.445 1.00 0.00 C ATOM 680 CE2 TYR A 47 3.073 -12.919 -3.603 1.00 0.00 C ATOM 681 CZ TYR A 47 4.394 -13.356 -3.367 1.00 0.00 C ATOM 682 OH TYR A 47 4.893 -13.338 -2.101 1.00 0.00 O ATOM 0 H TYR A 47 1.673 -11.113 -8.629 1.00 0.00 H new ATOM 0 HA TYR A 47 4.396 -11.947 -7.772 1.00 0.00 H new ATOM 0 HB2 TYR A 47 1.716 -13.204 -7.364 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.024 -14.230 -7.919 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.253 -14.182 -6.573 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.542 -12.583 -5.090 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.198 -14.146 -4.270 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.462 -12.579 -2.780 1.00 0.00 H new ATOM 0 HH TYR A 47 4.212 -12.994 -1.486 1.00 0.00 H new ATOM 793 N SER A 54 6.234 -8.653 -7.747 1.00 0.00 N ATOM 794 CA SER A 54 6.321 -7.858 -8.988 1.00 0.00 C ATOM 795 C SER A 54 6.687 -6.374 -8.765 1.00 0.00 C ATOM 796 O SER A 54 6.558 -5.552 -9.675 1.00 0.00 O ATOM 797 CB SER A 54 4.971 -8.000 -9.716 1.00 0.00 C ATOM 798 OG SER A 54 5.034 -7.594 -11.072 1.00 0.00 O ATOM 0 HA SER A 54 7.142 -8.246 -9.590 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.644 -9.039 -9.667 1.00 0.00 H new ATOM 0 HB3 SER A 54 4.219 -7.405 -9.198 1.00 0.00 H new ATOM 0 HG SER A 54 5.569 -6.776 -11.144 1.00 0.00 H new ATOM 804 N GLY A 55 7.075 -5.998 -7.539 1.00 0.00 N ATOM 805 CA GLY A 55 6.996 -4.615 -7.043 1.00 0.00 C ATOM 806 C GLY A 55 5.602 -4.017 -7.212 1.00 0.00 C ATOM 807 O GLY A 55 5.455 -2.837 -7.520 1.00 0.00 O ATOM 0 H GLY A 55 7.457 -6.652 -6.855 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.273 -4.593 -5.989 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.720 -3.999 -7.576 1.00 0.00 H new ATOM 811 N GLU A 56 4.574 -4.839 -7.012 1.00 0.00 N ATOM 812 CA GLU A 56 3.170 -4.446 -6.995 1.00 0.00 C ATOM 813 C GLU A 56 2.404 -5.237 -5.925 1.00 0.00 C ATOM 814 O GLU A 56 2.715 -6.395 -5.633 1.00 0.00 O ATOM 815 CB GLU A 56 2.550 -4.631 -8.393 1.00 0.00 C ATOM 816 CG GLU A 56 2.630 -3.352 -9.248 1.00 0.00 C ATOM 817 CD GLU A 56 1.261 -2.932 -9.813 1.00 0.00 C ATOM 818 OE1 GLU A 56 0.269 -2.888 -9.050 1.00 0.00 O ATOM 819 OE2 GLU A 56 1.158 -2.576 -11.012 1.00 0.00 O ATOM 0 H GLU A 56 4.704 -5.838 -6.851 1.00 0.00 H new ATOM 0 HA GLU A 56 3.098 -3.390 -6.736 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.063 -5.442 -8.910 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.507 -4.929 -8.288 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.034 -2.540 -8.644 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.325 -3.513 -10.072 1.00 0.00 H new ATOM 826 N ALA A 57 1.416 -4.586 -5.315 1.00 0.00 N ATOM 827 CA ALA A 57 0.616 -5.105 -4.209 1.00 0.00 C ATOM 828 C ALA A 57 -0.696 -4.316 -4.066 1.00 0.00 C ATOM 829 O ALA A 57 -0.864 -3.277 -4.695 1.00 0.00 O ATOM 830 CB ALA A 57 1.475 -5.000 -2.946 1.00 0.00 C ATOM 0 H ALA A 57 1.140 -3.643 -5.590 1.00 0.00 H new ATOM 0 HA ALA A 57 0.333 -6.143 -4.387 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.914 -5.379 -2.092 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.383 -5.589 -3.074 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.741 -3.957 -2.772 1.00 0.00 H new ATOM 836 N PHE A 58 -1.636 -4.792 -3.254 1.00 0.00 N ATOM 837 CA PHE A 58 -2.956 -4.178 -3.038 1.00 0.00 C ATOM 838 C PHE A 58 -3.372 -4.402 -1.572 1.00 0.00 C ATOM 839 O PHE A 58 -3.217 -5.499 -1.042 1.00 0.00 O ATOM 840 CB PHE A 58 -3.981 -4.828 -3.968 1.00 0.00 C ATOM 841 CG PHE A 58 -3.896 -4.349 -5.407 1.00 0.00 C ATOM 842 CD1 PHE A 58 -2.876 -4.828 -6.249 1.00 0.00 C ATOM 843 CD2 PHE A 58 -4.791 -3.381 -5.900 1.00 0.00 C ATOM 844 CE1 PHE A 58 -2.687 -4.272 -7.523 1.00 0.00 C ATOM 845 CE2 PHE A 58 -4.702 -2.954 -7.233 1.00 0.00 C ATOM 846 CZ PHE A 58 -3.618 -3.352 -8.027 1.00 0.00 C ATOM 0 H PHE A 58 -1.502 -5.643 -2.708 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.909 -3.110 -3.251 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.843 -5.909 -3.946 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -4.982 -4.627 -3.587 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.234 -5.629 -5.912 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -5.548 -2.966 -5.251 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.827 -4.552 -8.114 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.470 -2.318 -7.648 1.00 0.00 H new ATOM 0 HZ PHE A 58 -3.500 -2.952 -9.023 1.00 0.00 H new ATOM 856 N VAL A 59 -3.924 -3.401 -0.896 1.00 0.00 N ATOM 857 CA VAL A 59 -4.102 -3.364 0.567 1.00 0.00 C ATOM 858 C VAL A 59 -5.450 -2.744 0.927 1.00 0.00 C ATOM 859 O VAL A 59 -5.612 -1.530 0.908 1.00 0.00 O ATOM 860 CB VAL A 59 -2.970 -2.556 1.229 1.00 0.00 C ATOM 861 CG1 VAL A 59 -3.224 -2.336 2.725 1.00 0.00 C ATOM 862 CG2 VAL A 59 -1.650 -3.317 1.134 1.00 0.00 C ATOM 0 H VAL A 59 -4.274 -2.562 -1.358 1.00 0.00 H new ATOM 0 HA VAL A 59 -4.071 -4.389 0.937 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.931 -1.601 0.704 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -2.402 -1.762 3.153 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.157 -1.789 2.859 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.294 -3.301 3.228 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.859 -2.734 1.606 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.746 -4.277 1.642 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.401 -3.485 0.086 1.00 0.00 H new ATOM 872 N GLU A 60 -6.429 -3.575 1.258 1.00 0.00 N ATOM 873 CA GLU A 60 -7.664 -3.222 1.947 1.00 0.00 C ATOM 874 C GLU A 60 -7.380 -2.595 3.326 1.00 0.00 C ATOM 875 O GLU A 60 -7.142 -3.289 4.317 1.00 0.00 O ATOM 876 CB GLU A 60 -8.531 -4.492 1.997 1.00 0.00 C ATOM 877 CG GLU A 60 -9.992 -4.219 1.672 1.00 0.00 C ATOM 878 CD GLU A 60 -10.796 -3.592 2.818 1.00 0.00 C ATOM 879 OE1 GLU A 60 -10.621 -3.993 3.988 1.00 0.00 O ATOM 880 OE2 GLU A 60 -11.702 -2.784 2.512 1.00 0.00 O ATOM 0 H GLU A 60 -6.380 -4.570 1.041 1.00 0.00 H new ATOM 0 HA GLU A 60 -8.213 -2.446 1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.137 -5.224 1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.461 -4.936 2.990 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -10.040 -3.557 0.807 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -10.467 -5.156 1.383 1.00 0.00 H new ATOM 887 N LEU A 61 -7.325 -1.261 3.369 1.00 0.00 N ATOM 888 CA LEU A 61 -7.147 -0.483 4.606 1.00 0.00 C ATOM 889 C LEU A 61 -8.345 -0.625 5.567 1.00 0.00 C ATOM 890 O LEU A 61 -9.339 -1.275 5.263 1.00 0.00 O ATOM 891 CB LEU A 61 -6.807 0.993 4.315 1.00 0.00 C ATOM 892 CG LEU A 61 -5.359 1.196 3.876 1.00 0.00 C ATOM 893 CD1 LEU A 61 -5.054 2.337 2.958 1.00 0.00 C ATOM 894 CD2 LEU A 61 -4.360 1.262 5.020 1.00 0.00 C ATOM 0 H LEU A 61 -7.404 -0.679 2.535 1.00 0.00 H new ATOM 0 HA LEU A 61 -6.287 -0.910 5.122 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -7.473 1.367 3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -6.997 1.587 5.209 1.00 0.00 H new ATOM 0 HG LEU A 61 -5.240 0.281 3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.987 2.351 2.737 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -5.615 2.218 2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -5.337 3.275 3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.357 1.408 4.619 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -4.613 2.095 5.676 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -4.393 0.331 5.586 1.00 0.00 H new ATOM 906 N GLY A 62 -8.261 -0.027 6.756 1.00 0.00 N ATOM 907 CA GLY A 62 -9.279 -0.155 7.801 1.00 0.00 C ATOM 908 C GLY A 62 -10.317 0.979 7.847 1.00 0.00 C ATOM 909 O GLY A 62 -11.276 0.895 8.617 1.00 0.00 O ATOM 0 H GLY A 62 -7.476 0.566 7.024 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -9.803 -1.100 7.661 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -8.779 -0.208 8.768 1.00 0.00 H new ATOM 913 N SER A 63 -10.191 1.970 6.956 1.00 0.00 N ATOM 914 CA SER A 63 -11.228 2.930 6.539 1.00 0.00 C ATOM 915 C SER A 63 -10.805 3.655 5.245 1.00 0.00 C ATOM 916 O SER A 63 -9.694 3.457 4.755 1.00 0.00 O ATOM 917 CB SER A 63 -11.516 3.943 7.656 1.00 0.00 C ATOM 918 OG SER A 63 -10.443 4.847 7.824 1.00 0.00 O ATOM 0 H SER A 63 -9.307 2.136 6.475 1.00 0.00 H new ATOM 0 HA SER A 63 -12.145 2.375 6.340 1.00 0.00 H new ATOM 0 HB2 SER A 63 -12.426 4.496 7.422 1.00 0.00 H new ATOM 0 HB3 SER A 63 -11.697 3.413 8.591 1.00 0.00 H new ATOM 0 HG SER A 63 -9.738 4.423 8.357 1.00 0.00 H new ATOM 924 N GLU A 64 -11.641 4.531 4.678 1.00 0.00 N ATOM 925 CA GLU A 64 -11.241 5.381 3.535 1.00 0.00 C ATOM 926 C GLU A 64 -10.557 6.684 3.967 1.00 0.00 C ATOM 927 O GLU A 64 -9.976 7.386 3.147 1.00 0.00 O ATOM 928 CB GLU A 64 -12.430 5.635 2.599 1.00 0.00 C ATOM 929 CG GLU A 64 -11.990 5.588 1.122 1.00 0.00 C ATOM 930 CD GLU A 64 -13.152 5.317 0.149 1.00 0.00 C ATOM 931 OE1 GLU A 64 -14.177 6.040 0.193 1.00 0.00 O ATOM 932 OE2 GLU A 64 -13.021 4.388 -0.688 1.00 0.00 O ATOM 0 H GLU A 64 -12.602 4.675 4.988 1.00 0.00 H new ATOM 0 HA GLU A 64 -10.487 4.827 2.976 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -13.203 4.887 2.776 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -12.870 6.607 2.820 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -11.519 6.536 0.860 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -11.234 4.812 1.000 1.00 0.00 H new ATOM 939 N ASP A 65 -10.559 7.024 5.252 1.00 0.00 N ATOM 940 CA ASP A 65 -9.589 7.955 5.816 1.00 0.00 C ATOM 941 C ASP A 65 -8.213 7.281 5.988 1.00 0.00 C ATOM 942 O ASP A 65 -7.194 7.928 5.763 1.00 0.00 O ATOM 943 CB ASP A 65 -10.166 8.479 7.131 1.00 0.00 C ATOM 944 CG ASP A 65 -11.366 9.423 6.917 1.00 0.00 C ATOM 945 OD1 ASP A 65 -11.443 10.102 5.861 1.00 0.00 O ATOM 946 OD2 ASP A 65 -12.244 9.490 7.811 1.00 0.00 O ATOM 0 H ASP A 65 -11.231 6.663 5.929 1.00 0.00 H new ATOM 0 HA ASP A 65 -9.416 8.796 5.145 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -10.477 7.636 7.749 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -9.387 9.007 7.681 1.00 0.00 H new ATOM 951 N ASP A 66 -8.152 5.969 6.254 1.00 0.00 N ATOM 952 CA ASP A 66 -6.942 5.164 6.024 1.00 0.00 C ATOM 953 C ASP A 66 -6.526 5.182 4.558 1.00 0.00 C ATOM 954 O ASP A 66 -5.369 5.515 4.298 1.00 0.00 O ATOM 955 CB ASP A 66 -7.025 3.784 6.668 1.00 0.00 C ATOM 956 CG ASP A 66 -7.171 3.910 8.191 1.00 0.00 C ATOM 957 OD1 ASP A 66 -6.187 4.307 8.860 1.00 0.00 O ATOM 958 OD2 ASP A 66 -8.271 3.624 8.717 1.00 0.00 O ATOM 0 H ASP A 66 -8.935 5.437 6.633 1.00 0.00 H new ATOM 0 HA ASP A 66 -6.114 5.639 6.550 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -7.874 3.236 6.259 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.130 3.210 6.429 1.00 0.00 H new ATOM 963 N VAL A 67 -7.426 4.963 3.583 1.00 0.00 N ATOM 964 CA VAL A 67 -7.017 5.053 2.178 1.00 0.00 C ATOM 965 C VAL A 67 -6.352 6.387 1.842 1.00 0.00 C ATOM 966 O VAL A 67 -5.246 6.407 1.320 1.00 0.00 O ATOM 967 CB VAL A 67 -8.113 4.706 1.168 1.00 0.00 C ATOM 968 CG1 VAL A 67 -8.813 3.374 1.408 1.00 0.00 C ATOM 969 CG2 VAL A 67 -8.835 5.815 0.395 1.00 0.00 C ATOM 0 H VAL A 67 -8.407 4.731 3.737 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.267 4.269 2.073 1.00 0.00 H new ATOM 0 HB VAL A 67 -7.509 4.491 0.286 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -9.572 3.218 0.641 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -8.083 2.566 1.365 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -9.286 3.383 2.390 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -9.576 5.372 -0.271 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -9.333 6.484 1.098 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -8.111 6.380 -0.192 1.00 0.00 H new ATOM 979 N LYS A 68 -6.978 7.498 2.234 1.00 0.00 N ATOM 980 CA LYS A 68 -6.457 8.869 2.180 1.00 0.00 C ATOM 981 C LYS A 68 -5.092 9.055 2.865 1.00 0.00 C ATOM 982 O LYS A 68 -4.200 9.667 2.278 1.00 0.00 O ATOM 983 CB LYS A 68 -7.516 9.770 2.823 1.00 0.00 C ATOM 984 CG LYS A 68 -8.671 10.135 1.882 1.00 0.00 C ATOM 985 CD LYS A 68 -9.618 11.133 2.575 1.00 0.00 C ATOM 986 CE LYS A 68 -11.094 10.879 2.253 1.00 0.00 C ATOM 987 NZ LYS A 68 -11.628 9.754 3.062 1.00 0.00 N ATOM 0 H LYS A 68 -7.921 7.465 2.622 1.00 0.00 H new ATOM 0 HA LYS A 68 -6.273 9.129 1.138 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -7.920 9.269 3.703 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -7.038 10.686 3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -8.279 10.571 0.963 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -9.219 9.236 1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -9.472 11.075 3.654 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -9.355 12.146 2.271 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -11.674 11.781 2.450 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -11.205 10.654 1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -12.609 9.557 2.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -11.045 8.907 2.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -11.604 10.009 4.070 1.00 0.00 H new ATOM 1001 N MET A 69 -4.888 8.501 4.063 1.00 0.00 N ATOM 1002 CA MET A 69 -3.589 8.496 4.766 1.00 0.00 C ATOM 1003 C MET A 69 -2.490 7.686 4.068 1.00 0.00 C ATOM 1004 O MET A 69 -1.296 7.921 4.282 1.00 0.00 O ATOM 1005 CB MET A 69 -3.767 8.006 6.203 1.00 0.00 C ATOM 1006 CG MET A 69 -4.387 9.127 7.027 1.00 0.00 C ATOM 1007 SD MET A 69 -4.024 9.075 8.802 1.00 0.00 S ATOM 1008 CE MET A 69 -4.712 7.442 9.183 1.00 0.00 C ATOM 0 H MET A 69 -5.629 8.034 4.586 1.00 0.00 H new ATOM 0 HA MET A 69 -3.247 9.531 4.755 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.406 7.123 6.225 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.805 7.714 6.625 1.00 0.00 H new ATOM 0 HG2 MET A 69 -4.041 10.081 6.630 1.00 0.00 H new ATOM 0 HG3 MET A 69 -5.468 9.099 6.893 1.00 0.00 H new ATOM 0 HE1 MET A 69 -4.710 7.289 10.262 1.00 0.00 H new ATOM 0 HE2 MET A 69 -5.734 7.382 8.810 1.00 0.00 H new ATOM 0 HE3 MET A 69 -4.106 6.672 8.706 1.00 0.00 H new ATOM 1018 N ALA A 70 -2.908 6.792 3.188 1.00 0.00 N ATOM 1019 CA ALA A 70 -2.055 6.101 2.222 1.00 0.00 C ATOM 1020 C ALA A 70 -1.898 6.848 0.873 1.00 0.00 C ATOM 1021 O ALA A 70 -0.814 6.835 0.295 1.00 0.00 O ATOM 1022 CB ALA A 70 -2.543 4.651 2.083 1.00 0.00 C ATOM 0 H ALA A 70 -3.887 6.514 3.120 1.00 0.00 H new ATOM 0 HA ALA A 70 -1.035 6.087 2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.915 4.123 1.365 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.485 4.153 3.051 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -3.576 4.647 1.734 1.00 0.00 H new ATOM 1028 N LEU A 71 -2.900 7.591 0.390 1.00 0.00 N ATOM 1029 CA LEU A 71 -2.784 8.464 -0.788 1.00 0.00 C ATOM 1030 C LEU A 71 -1.842 9.659 -0.563 1.00 0.00 C ATOM 1031 O LEU A 71 -1.142 10.063 -1.490 1.00 0.00 O ATOM 1032 CB LEU A 71 -4.156 8.993 -1.243 1.00 0.00 C ATOM 1033 CG LEU A 71 -5.245 7.956 -1.580 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -6.325 8.619 -2.431 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -4.746 6.701 -2.296 1.00 0.00 C ATOM 0 H LEU A 71 -3.829 7.604 0.811 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.356 7.834 -1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -4.543 9.643 -0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.001 9.615 -2.124 1.00 0.00 H new ATOM 0 HG LEU A 71 -5.632 7.615 -0.620 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -7.098 7.889 -2.672 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -6.768 9.447 -1.877 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -5.882 8.996 -3.353 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.586 6.034 -2.489 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.281 6.982 -3.241 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -4.014 6.191 -1.669 1.00 0.00 H new ATOM 1047 N LYS A 72 -1.750 10.208 0.658 1.00 0.00 N ATOM 1048 CA LYS A 72 -0.733 11.234 0.980 1.00 0.00 C ATOM 1049 C LYS A 72 0.725 10.752 0.821 1.00 0.00 C ATOM 1050 O LYS A 72 1.632 11.567 0.650 1.00 0.00 O ATOM 1051 CB LYS A 72 -1.001 11.927 2.319 1.00 0.00 C ATOM 1052 CG LYS A 72 -0.889 10.909 3.431 1.00 0.00 C ATOM 1053 CD LYS A 72 -0.886 11.546 4.830 1.00 0.00 C ATOM 1054 CE LYS A 72 -0.621 10.576 5.997 1.00 0.00 C ATOM 1055 NZ LYS A 72 0.534 9.676 5.743 1.00 0.00 N ATOM 0 H LYS A 72 -2.361 9.964 1.437 1.00 0.00 H new ATOM 0 HA LYS A 72 -0.847 12.000 0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -0.286 12.735 2.475 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -1.994 12.376 2.318 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -1.720 10.207 3.359 1.00 0.00 H new ATOM 0 HG3 LYS A 72 0.027 10.333 3.298 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -0.129 12.330 4.852 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -1.850 12.029 4.993 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -0.437 11.149 6.906 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -1.513 9.975 6.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 0.977 9.416 6.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 0.204 8.816 5.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 1.230 10.165 5.145 1.00 0.00 H new ATOM 1069 N LYS A 73 0.935 9.428 0.857 1.00 0.00 N ATOM 1070 CA LYS A 73 2.215 8.724 0.647 1.00 0.00 C ATOM 1071 C LYS A 73 2.480 8.346 -0.813 1.00 0.00 C ATOM 1072 O LYS A 73 3.523 7.754 -1.077 1.00 0.00 O ATOM 1073 CB LYS A 73 2.242 7.451 1.521 1.00 0.00 C ATOM 1074 CG LYS A 73 2.401 7.676 3.030 1.00 0.00 C ATOM 1075 CD LYS A 73 3.865 7.630 3.469 1.00 0.00 C ATOM 1076 CE LYS A 73 3.975 7.513 4.989 1.00 0.00 C ATOM 1077 NZ LYS A 73 5.221 6.822 5.384 1.00 0.00 N ATOM 0 H LYS A 73 0.172 8.778 1.045 1.00 0.00 H new ATOM 0 HA LYS A 73 3.005 9.418 0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 73 1.318 6.898 1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 73 3.060 6.817 1.180 1.00 0.00 H new ATOM 0 HG2 LYS A 73 1.973 8.642 3.299 1.00 0.00 H new ATOM 0 HG3 LYS A 73 1.837 6.916 3.571 1.00 0.00 H new ATOM 0 HD2 LYS A 73 4.364 6.783 2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 73 4.379 8.530 3.131 1.00 0.00 H new ATOM 0 HE2 LYS A 73 3.950 8.507 5.435 1.00 0.00 H new ATOM 0 HE3 LYS A 73 3.115 6.968 5.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 5.535 7.175 6.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 5.046 5.799 5.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 5.960 7.006 4.675 1.00 0.00 H new ATOM 1091 N ASP A 74 1.583 8.660 -1.754 1.00 0.00 N ATOM 1092 CA ASP A 74 1.525 8.053 -3.094 1.00 0.00 C ATOM 1093 C ASP A 74 2.706 8.204 -4.077 1.00 0.00 C ATOM 1094 O ASP A 74 2.516 7.955 -5.266 1.00 0.00 O ATOM 1095 CB ASP A 74 0.215 8.420 -3.813 1.00 0.00 C ATOM 1096 CG ASP A 74 0.204 9.790 -4.518 1.00 0.00 C ATOM 1097 OD1 ASP A 74 0.990 10.702 -4.171 1.00 0.00 O ATOM 1098 OD2 ASP A 74 -0.549 9.933 -5.511 1.00 0.00 O ATOM 0 H ASP A 74 0.857 9.361 -1.604 1.00 0.00 H new ATOM 0 HA ASP A 74 1.591 7.000 -2.821 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -0.001 7.649 -4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -0.596 8.399 -3.085 1.00 0.00 H new ATOM 1103 N ARG A 75 3.896 8.597 -3.623 1.00 0.00 N ATOM 1104 CA ARG A 75 5.149 8.747 -4.366 1.00 0.00 C ATOM 1105 C ARG A 75 6.407 8.635 -3.495 1.00 0.00 C ATOM 1106 O ARG A 75 7.502 8.935 -3.972 1.00 0.00 O ATOM 1107 CB ARG A 75 5.068 10.109 -5.087 1.00 0.00 C ATOM 1108 CG ARG A 75 4.767 9.929 -6.576 1.00 0.00 C ATOM 1109 CD ARG A 75 3.744 10.942 -7.111 1.00 0.00 C ATOM 1110 NE ARG A 75 2.371 10.402 -7.103 1.00 0.00 N ATOM 1111 CZ ARG A 75 1.887 9.534 -7.973 1.00 0.00 C ATOM 1112 NH1 ARG A 75 2.563 9.125 -9.008 1.00 0.00 N ATOM 1113 NH2 ARG A 75 0.701 9.028 -7.841 1.00 0.00 N ATOM 0 H ARG A 75 4.019 8.840 -2.640 1.00 0.00 H new ATOM 0 HA ARG A 75 5.252 7.924 -5.073 1.00 0.00 H new ATOM 0 HB2 ARG A 75 4.292 10.721 -4.628 1.00 0.00 H new ATOM 0 HB3 ARG A 75 6.010 10.644 -4.966 1.00 0.00 H new ATOM 0 HG2 ARG A 75 5.694 10.024 -7.142 1.00 0.00 H new ATOM 0 HG3 ARG A 75 4.392 8.919 -6.745 1.00 0.00 H new ATOM 0 HD2 ARG A 75 3.780 11.847 -6.505 1.00 0.00 H new ATOM 0 HD3 ARG A 75 4.015 11.227 -8.128 1.00 0.00 H new ATOM 0 HE ARG A 75 1.745 10.725 -6.366 1.00 0.00 H new ATOM 0 HH11 ARG A 75 3.506 9.476 -9.172 1.00 0.00 H new ATOM 0 HH12 ARG A 75 2.149 8.453 -9.654 1.00 0.00 H new ATOM 0 HH21 ARG A 75 0.116 9.298 -7.050 1.00 0.00 H new ATOM 0 HH22 ARG A 75 0.352 8.360 -8.528 1.00 0.00 H new ATOM 1127 N GLU A 76 6.277 8.211 -2.235 1.00 0.00 N ATOM 1128 CA GLU A 76 7.410 8.064 -1.306 1.00 0.00 C ATOM 1129 C GLU A 76 7.963 6.619 -1.303 1.00 0.00 C ATOM 1130 O GLU A 76 7.874 5.952 -2.332 1.00 0.00 O ATOM 1131 CB GLU A 76 7.148 8.844 -0.008 1.00 0.00 C ATOM 1132 CG GLU A 76 6.539 8.144 1.195 1.00 0.00 C ATOM 1133 CD GLU A 76 7.535 7.840 2.343 1.00 0.00 C ATOM 1134 OE1 GLU A 76 8.754 7.694 2.083 1.00 0.00 O ATOM 1135 OE2 GLU A 76 7.094 7.743 3.514 1.00 0.00 O ATOM 0 H GLU A 76 5.378 7.957 -1.824 1.00 0.00 H new ATOM 0 HA GLU A 76 8.315 8.571 -1.641 1.00 0.00 H new ATOM 0 HB2 GLU A 76 8.100 9.267 0.312 1.00 0.00 H new ATOM 0 HB3 GLU A 76 6.496 9.680 -0.260 1.00 0.00 H new ATOM 0 HG2 GLU A 76 5.732 8.763 1.587 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.091 7.207 0.864 1.00 0.00 H new ATOM 1142 N SER A 77 8.617 6.136 -0.250 1.00 0.00 N ATOM 1143 CA SER A 77 9.555 5.000 -0.288 1.00 0.00 C ATOM 1144 C SER A 77 9.447 3.991 0.867 1.00 0.00 C ATOM 1145 O SER A 77 9.169 4.346 2.015 1.00 0.00 O ATOM 1146 CB SER A 77 10.990 5.554 -0.338 1.00 0.00 C ATOM 1147 OG SER A 77 11.324 6.315 0.815 1.00 0.00 O ATOM 0 H SER A 77 8.511 6.531 0.685 1.00 0.00 H new ATOM 0 HA SER A 77 9.285 4.432 -1.179 1.00 0.00 H new ATOM 0 HB2 SER A 77 11.692 4.726 -0.438 1.00 0.00 H new ATOM 0 HB3 SER A 77 11.104 6.177 -1.225 1.00 0.00 H new ATOM 0 HG SER A 77 10.514 6.727 1.181 1.00 0.00 H new ATOM 1194 N ARG A 81 13.761 1.791 -2.473 1.00 0.00 N ATOM 1195 CA ARG A 81 12.651 1.580 -3.423 1.00 0.00 C ATOM 1196 C ARG A 81 11.490 2.543 -3.193 1.00 0.00 C ATOM 1197 O ARG A 81 11.360 3.114 -2.114 1.00 0.00 O ATOM 1198 CB ARG A 81 12.153 0.139 -3.200 1.00 0.00 C ATOM 1199 CG ARG A 81 12.916 -0.867 -4.058 1.00 0.00 C ATOM 1200 CD ARG A 81 12.301 -0.951 -5.448 1.00 0.00 C ATOM 1201 NE ARG A 81 13.022 -1.939 -6.254 1.00 0.00 N ATOM 1202 CZ ARG A 81 12.554 -2.580 -7.305 1.00 0.00 C ATOM 1203 NH1 ARG A 81 11.333 -2.438 -7.737 1.00 0.00 N ATOM 1204 NH2 ARG A 81 13.341 -3.392 -7.937 1.00 0.00 N ATOM 0 HA ARG A 81 13.010 1.754 -4.437 1.00 0.00 H new ATOM 0 HB2 ARG A 81 12.263 -0.124 -2.148 1.00 0.00 H new ATOM 0 HB3 ARG A 81 11.090 0.082 -3.433 1.00 0.00 H new ATOM 0 HG2 ARG A 81 13.962 -0.571 -4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 81 12.896 -1.848 -3.584 1.00 0.00 H new ATOM 0 HD2 ARG A 81 11.249 -1.227 -5.374 1.00 0.00 H new ATOM 0 HD3 ARG A 81 12.341 0.025 -5.932 1.00 0.00 H new ATOM 0 HE ARG A 81 13.980 -2.151 -5.974 1.00 0.00 H new ATOM 0 HH11 ARG A 81 10.692 -1.807 -7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 81 11.018 -2.958 -8.556 1.00 0.00 H new ATOM 0 HH21 ARG A 81 14.301 -3.524 -7.618 1.00 0.00 H new ATOM 0 HH22 ARG A 81 13.001 -3.900 -8.754 1.00 0.00 H new ATOM 1218 N TYR A 82 10.607 2.656 -4.182 1.00 0.00 N ATOM 1219 CA TYR A 82 9.495 3.613 -4.192 1.00 0.00 C ATOM 1220 C TYR A 82 8.122 2.936 -4.221 1.00 0.00 C ATOM 1221 O TYR A 82 7.954 1.791 -4.651 1.00 0.00 O ATOM 1222 CB TYR A 82 9.660 4.618 -5.343 1.00 0.00 C ATOM 1223 CG TYR A 82 10.728 5.661 -5.065 1.00 0.00 C ATOM 1224 CD1 TYR A 82 12.079 5.407 -5.371 1.00 0.00 C ATOM 1225 CD2 TYR A 82 10.364 6.880 -4.461 1.00 0.00 C ATOM 1226 CE1 TYR A 82 13.065 6.369 -5.066 1.00 0.00 C ATOM 1227 CE2 TYR A 82 11.342 7.846 -4.159 1.00 0.00 C ATOM 1228 CZ TYR A 82 12.699 7.591 -4.461 1.00 0.00 C ATOM 1229 OH TYR A 82 13.655 8.517 -4.174 1.00 0.00 O ATOM 0 H TYR A 82 10.642 2.074 -5.019 1.00 0.00 H new ATOM 0 HA TYR A 82 9.534 4.159 -3.249 1.00 0.00 H new ATOM 0 HB2 TYR A 82 9.914 4.079 -6.256 1.00 0.00 H new ATOM 0 HB3 TYR A 82 8.708 5.118 -5.522 1.00 0.00 H new ATOM 0 HD1 TYR A 82 12.360 4.475 -5.839 1.00 0.00 H new ATOM 0 HD2 TYR A 82 9.328 7.075 -4.228 1.00 0.00 H new ATOM 0 HE1 TYR A 82 14.101 6.170 -5.296 1.00 0.00 H new ATOM 0 HE2 TYR A 82 11.056 8.780 -3.698 1.00 0.00 H new ATOM 0 HH TYR A 82 13.237 9.302 -3.761 1.00 0.00 H new ATOM 1239 N ILE A 83 7.129 3.669 -3.729 1.00 0.00 N ATOM 1240 CA ILE A 83 5.778 3.181 -3.495 1.00 0.00 C ATOM 1241 C ILE A 83 4.773 4.236 -3.980 1.00 0.00 C ATOM 1242 O ILE A 83 4.351 5.124 -3.235 1.00 0.00 O ATOM 1243 CB ILE A 83 5.592 2.845 -1.997 1.00 0.00 C ATOM 1244 CG1 ILE A 83 6.742 2.088 -1.294 1.00 0.00 C ATOM 1245 CG2 ILE A 83 4.272 2.086 -1.838 1.00 0.00 C ATOM 1246 CD1 ILE A 83 6.919 0.632 -1.719 1.00 0.00 C ATOM 0 H ILE A 83 7.248 4.650 -3.475 1.00 0.00 H new ATOM 0 HA ILE A 83 5.603 2.263 -4.056 1.00 0.00 H new ATOM 0 HB ILE A 83 5.590 3.807 -1.484 1.00 0.00 H new ATOM 0 HG12 ILE A 83 7.674 2.620 -1.482 1.00 0.00 H new ATOM 0 HG13 ILE A 83 6.570 2.117 -0.218 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.119 1.838 -0.788 1.00 0.00 H new ATOM 0 HG22 ILE A 83 3.449 2.710 -2.187 1.00 0.00 H new ATOM 0 HG23 ILE A 83 4.307 1.169 -2.426 1.00 0.00 H new ATOM 0 HD11 ILE A 83 7.750 0.191 -1.169 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.006 0.077 -1.504 1.00 0.00 H new ATOM 0 HD13 ILE A 83 7.127 0.588 -2.788 1.00 0.00 H new ATOM 1258 N GLU A 84 4.387 4.166 -5.255 1.00 0.00 N ATOM 1259 CA GLU A 84 3.171 4.828 -5.713 1.00 0.00 C ATOM 1260 C GLU A 84 1.961 4.177 -5.014 1.00 0.00 C ATOM 1261 O GLU A 84 1.881 2.950 -4.967 1.00 0.00 O ATOM 1262 CB GLU A 84 3.076 4.751 -7.244 1.00 0.00 C ATOM 1263 CG GLU A 84 1.854 5.507 -7.758 1.00 0.00 C ATOM 1264 CD GLU A 84 1.910 5.809 -9.269 1.00 0.00 C ATOM 1265 OE1 GLU A 84 2.546 5.050 -10.037 1.00 0.00 O ATOM 1266 OE2 GLU A 84 1.299 6.818 -9.698 1.00 0.00 O ATOM 0 H GLU A 84 4.896 3.661 -5.981 1.00 0.00 H new ATOM 0 HA GLU A 84 3.186 5.886 -5.451 1.00 0.00 H new ATOM 0 HB2 GLU A 84 3.979 5.169 -7.689 1.00 0.00 H new ATOM 0 HB3 GLU A 84 3.020 3.708 -7.556 1.00 0.00 H new ATOM 0 HG2 GLU A 84 0.959 4.923 -7.545 1.00 0.00 H new ATOM 0 HG3 GLU A 84 1.760 6.445 -7.211 1.00 0.00 H new ATOM 1273 N VAL A 85 1.017 4.966 -4.491 1.00 0.00 N ATOM 1274 CA VAL A 85 -0.227 4.451 -3.851 1.00 0.00 C ATOM 1275 C VAL A 85 -1.449 4.944 -4.608 1.00 0.00 C ATOM 1276 O VAL A 85 -1.764 6.132 -4.638 1.00 0.00 O ATOM 1277 CB VAL A 85 -0.412 4.795 -2.354 1.00 0.00 C ATOM 1278 CG1 VAL A 85 -1.559 3.933 -1.797 1.00 0.00 C ATOM 1279 CG2 VAL A 85 0.833 4.487 -1.523 1.00 0.00 C ATOM 0 H VAL A 85 1.082 5.984 -4.493 1.00 0.00 H new ATOM 0 HA VAL A 85 -0.119 3.367 -3.900 1.00 0.00 H new ATOM 0 HB VAL A 85 -0.617 5.863 -2.287 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -1.706 4.161 -0.741 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -2.476 4.149 -2.346 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -1.309 2.878 -1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 85 0.648 4.747 -0.481 1.00 0.00 H new ATOM 0 HG22 VAL A 85 1.066 3.425 -1.596 1.00 0.00 H new ATOM 0 HG23 VAL A 85 1.674 5.069 -1.899 1.00 0.00 H new ATOM 1289 N PHE A 86 -2.181 4.008 -5.187 1.00 0.00 N ATOM 1290 CA PHE A 86 -3.466 4.278 -5.824 1.00 0.00 C ATOM 1291 C PHE A 86 -4.593 3.821 -4.920 1.00 0.00 C ATOM 1292 O PHE A 86 -4.468 2.862 -4.175 1.00 0.00 O ATOM 1293 CB PHE A 86 -3.503 3.479 -7.117 1.00 0.00 C ATOM 1294 CG PHE A 86 -2.666 3.976 -8.272 1.00 0.00 C ATOM 1295 CD1 PHE A 86 -1.343 3.513 -8.403 1.00 0.00 C ATOM 1296 CD2 PHE A 86 -3.213 4.833 -9.243 1.00 0.00 C ATOM 1297 CE1 PHE A 86 -0.569 3.895 -9.506 1.00 0.00 C ATOM 1298 CE2 PHE A 86 -2.434 5.220 -10.349 1.00 0.00 C ATOM 1299 CZ PHE A 86 -1.115 4.748 -10.483 1.00 0.00 C ATOM 0 H PHE A 86 -1.900 3.028 -5.231 1.00 0.00 H new ATOM 0 HA PHE A 86 -3.584 5.344 -6.016 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -3.191 2.459 -6.891 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -4.539 3.428 -7.451 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -0.924 2.861 -7.651 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -4.226 5.193 -9.141 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.445 3.536 -9.606 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -2.849 5.880 -11.096 1.00 0.00 H new ATOM 0 HZ PHE A 86 -0.521 5.041 -11.336 1.00 0.00 H new ATOM 1309 N LYS A 87 -5.733 4.476 -5.057 1.00 0.00 N ATOM 1310 CA LYS A 87 -7.028 4.073 -4.522 1.00 0.00 C ATOM 1311 C LYS A 87 -7.588 3.007 -5.466 1.00 0.00 C ATOM 1312 O LYS A 87 -7.508 3.143 -6.688 1.00 0.00 O ATOM 1313 CB LYS A 87 -7.859 5.359 -4.463 1.00 0.00 C ATOM 1314 CG LYS A 87 -8.975 5.451 -3.423 1.00 0.00 C ATOM 1315 CD LYS A 87 -10.213 4.564 -3.598 1.00 0.00 C ATOM 1316 CE LYS A 87 -10.167 3.361 -2.653 1.00 0.00 C ATOM 1317 NZ LYS A 87 -11.520 2.789 -2.447 1.00 0.00 N ATOM 0 H LYS A 87 -5.786 5.354 -5.574 1.00 0.00 H new ATOM 0 HA LYS A 87 -7.007 3.631 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -7.175 6.190 -4.291 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -8.306 5.512 -5.445 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -8.540 5.225 -2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -9.312 6.487 -3.389 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -11.113 5.148 -3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -10.273 4.218 -4.630 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -9.505 2.598 -3.063 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -9.748 3.664 -1.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -11.437 1.783 -2.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -11.998 3.298 -1.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -12.074 2.885 -3.322 1.00 0.00 H new ATOM 1331 N SER A 88 -8.104 1.927 -4.899 1.00 0.00 N ATOM 1332 CA SER A 88 -8.458 0.693 -5.595 1.00 0.00 C ATOM 1333 C SER A 88 -9.804 0.189 -5.074 1.00 0.00 C ATOM 1334 O SER A 88 -10.263 0.601 -4.006 1.00 0.00 O ATOM 1335 CB SER A 88 -7.338 -0.335 -5.388 1.00 0.00 C ATOM 1336 OG SER A 88 -7.671 -1.618 -5.876 1.00 0.00 O ATOM 0 H SER A 88 -8.297 1.882 -3.898 1.00 0.00 H new ATOM 0 HA SER A 88 -8.561 0.867 -6.666 1.00 0.00 H new ATOM 0 HB2 SER A 88 -6.434 0.015 -5.887 1.00 0.00 H new ATOM 0 HB3 SER A 88 -7.108 -0.405 -4.325 1.00 0.00 H new ATOM 0 HG SER A 88 -7.887 -1.559 -6.830 1.00 0.00 H new ATOM 1342 N HIS A 89 -10.444 -0.707 -5.813 1.00 0.00 N ATOM 1343 CA HIS A 89 -11.670 -1.379 -5.397 1.00 0.00 C ATOM 1344 C HIS A 89 -11.575 -2.885 -5.693 1.00 0.00 C ATOM 1345 O HIS A 89 -10.613 -3.342 -6.319 1.00 0.00 O ATOM 1346 CB HIS A 89 -12.871 -0.700 -6.079 1.00 0.00 C ATOM 1347 CG HIS A 89 -13.303 0.569 -5.387 1.00 0.00 C ATOM 1348 ND1 HIS A 89 -14.253 0.677 -4.395 1.00 0.00 N ATOM 1349 CD2 HIS A 89 -12.814 1.827 -5.614 1.00 0.00 C ATOM 1350 CE1 HIS A 89 -14.341 1.970 -4.036 1.00 0.00 C ATOM 1351 NE2 HIS A 89 -13.464 2.710 -4.739 1.00 0.00 N ATOM 0 H HIS A 89 -10.120 -0.993 -6.737 1.00 0.00 H new ATOM 0 HA HIS A 89 -11.813 -1.288 -4.320 1.00 0.00 H new ATOM 0 HB2 HIS A 89 -12.614 -0.473 -7.114 1.00 0.00 H new ATOM 0 HB3 HIS A 89 -13.709 -1.397 -6.104 1.00 0.00 H new ATOM 0 HD2 HIS A 89 -12.060 2.093 -6.340 1.00 0.00 H new ATOM 0 HE1 HIS A 89 -15.019 2.359 -3.290 1.00 0.00 H new ATOM 0 HE2 HIS A 89 -13.304 3.714 -4.653 1.00 0.00 H new ATOM 1359 N ARG A 90 -12.553 -3.685 -5.233 1.00 0.00 N ATOM 1360 CA ARG A 90 -12.520 -5.149 -5.412 1.00 0.00 C ATOM 1361 C ARG A 90 -12.387 -5.560 -6.875 1.00 0.00 C ATOM 1362 O ARG A 90 -11.452 -6.286 -7.180 1.00 0.00 O ATOM 1363 CB ARG A 90 -13.702 -5.835 -4.705 1.00 0.00 C ATOM 1364 CG ARG A 90 -13.522 -5.876 -3.176 1.00 0.00 C ATOM 1365 CD ARG A 90 -12.335 -6.734 -2.696 1.00 0.00 C ATOM 1366 NE ARG A 90 -12.561 -8.178 -2.904 1.00 0.00 N ATOM 1367 CZ ARG A 90 -12.115 -8.978 -3.859 1.00 0.00 C ATOM 1368 NH1 ARG A 90 -11.355 -8.600 -4.841 1.00 0.00 N ATOM 1369 NH2 ARG A 90 -12.434 -10.237 -3.882 1.00 0.00 N ATOM 0 H ARG A 90 -13.375 -3.344 -4.735 1.00 0.00 H new ATOM 0 HA ARG A 90 -11.613 -5.506 -4.924 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -14.624 -5.306 -4.946 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -13.809 -6.851 -5.084 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -13.389 -4.858 -2.811 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -14.437 -6.259 -2.725 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -11.433 -6.430 -3.227 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -12.160 -6.546 -1.637 1.00 0.00 H new ATOM 0 HE ARG A 90 -13.151 -8.628 -2.204 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -11.062 -7.626 -4.913 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -11.051 -9.277 -5.541 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -13.038 -10.624 -3.156 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -12.081 -10.839 -4.626 1.00 0.00 H new ATOM 1383 N THR A 91 -13.170 -4.991 -7.788 1.00 0.00 N ATOM 1384 CA THR A 91 -12.672 -4.735 -9.156 1.00 0.00 C ATOM 1385 C THR A 91 -11.981 -3.383 -9.097 1.00 0.00 C ATOM 1386 O THR A 91 -12.566 -2.429 -8.596 1.00 0.00 O ATOM 1387 CB THR A 91 -13.803 -4.561 -10.174 1.00 0.00 C ATOM 1388 OG1 THR A 91 -14.706 -5.647 -10.123 1.00 0.00 O ATOM 1389 CG2 THR A 91 -13.281 -4.440 -11.606 1.00 0.00 C ATOM 0 H THR A 91 -14.133 -4.700 -7.621 1.00 0.00 H new ATOM 0 HA THR A 91 -12.045 -5.574 -9.459 1.00 0.00 H new ATOM 0 HB THR A 91 -14.311 -3.636 -9.902 1.00 0.00 H new ATOM 0 HG1 THR A 91 -15.419 -5.511 -10.781 1.00 0.00 H new ATOM 0 HG21 THR A 91 -14.121 -4.318 -12.290 1.00 0.00 H new ATOM 0 HG22 THR A 91 -12.623 -3.574 -11.681 1.00 0.00 H new ATOM 0 HG23 THR A 91 -12.727 -5.341 -11.869 1.00 0.00 H new ATOM 1397 N GLU A 92 -10.778 -3.163 -9.586 1.00 0.00 N ATOM 1398 CA GLU A 92 -9.878 -3.944 -10.454 1.00 0.00 C ATOM 1399 C GLU A 92 -8.848 -4.824 -9.720 1.00 0.00 C ATOM 1400 O GLU A 92 -8.092 -5.542 -10.375 1.00 0.00 O ATOM 1401 CB GLU A 92 -9.175 -2.964 -11.426 1.00 0.00 C ATOM 1402 CG GLU A 92 -8.799 -1.567 -10.884 1.00 0.00 C ATOM 1403 CD GLU A 92 -7.839 -1.585 -9.677 1.00 0.00 C ATOM 1404 OE1 GLU A 92 -6.607 -1.660 -9.897 1.00 0.00 O ATOM 1405 OE2 GLU A 92 -8.313 -1.474 -8.518 1.00 0.00 O ATOM 0 H GLU A 92 -10.321 -2.282 -9.348 1.00 0.00 H new ATOM 0 HA GLU A 92 -10.501 -4.663 -10.986 1.00 0.00 H new ATOM 0 HB2 GLU A 92 -8.263 -3.442 -11.784 1.00 0.00 H new ATOM 0 HB3 GLU A 92 -9.823 -2.826 -12.291 1.00 0.00 H new ATOM 0 HG2 GLU A 92 -8.341 -0.991 -11.688 1.00 0.00 H new ATOM 0 HG3 GLU A 92 -9.712 -1.045 -10.598 1.00 0.00 H new ATOM 1412 N MET A 93 -8.821 -4.839 -8.385 1.00 0.00 N ATOM 1413 CA MET A 93 -7.883 -5.675 -7.624 1.00 0.00 C ATOM 1414 C MET A 93 -7.994 -7.183 -7.940 1.00 0.00 C ATOM 1415 O MET A 93 -7.000 -7.899 -8.050 1.00 0.00 O ATOM 1416 CB MET A 93 -8.118 -5.438 -6.134 1.00 0.00 C ATOM 1417 CG MET A 93 -7.018 -6.107 -5.309 1.00 0.00 C ATOM 1418 SD MET A 93 -7.505 -7.672 -4.533 1.00 0.00 S ATOM 1419 CE MET A 93 -8.613 -7.006 -3.269 1.00 0.00 C ATOM 0 H MET A 93 -9.443 -4.278 -7.803 1.00 0.00 H new ATOM 0 HA MET A 93 -6.876 -5.381 -7.919 1.00 0.00 H new ATOM 0 HB2 MET A 93 -8.136 -4.368 -5.928 1.00 0.00 H new ATOM 0 HB3 MET A 93 -9.091 -5.835 -5.845 1.00 0.00 H new ATOM 0 HG2 MET A 93 -6.158 -6.288 -5.953 1.00 0.00 H new ATOM 0 HG3 MET A 93 -6.694 -5.416 -4.531 1.00 0.00 H new ATOM 0 HE1 MET A 93 -8.994 -7.821 -2.653 1.00 0.00 H new ATOM 0 HE2 MET A 93 -8.067 -6.302 -2.641 1.00 0.00 H new ATOM 0 HE3 MET A 93 -9.446 -6.493 -3.749 1.00 0.00 H new ATOM 1429 N ASP A 94 -9.218 -7.671 -8.111 1.00 0.00 N ATOM 1430 CA ASP A 94 -9.518 -9.105 -8.264 1.00 0.00 C ATOM 1431 C ASP A 94 -8.899 -9.693 -9.542 1.00 0.00 C ATOM 1432 O ASP A 94 -8.397 -10.816 -9.540 1.00 0.00 O ATOM 1433 CB ASP A 94 -11.040 -9.339 -8.268 1.00 0.00 C ATOM 1434 CG ASP A 94 -11.419 -10.719 -7.725 1.00 0.00 C ATOM 1435 OD1 ASP A 94 -11.293 -10.905 -6.489 1.00 0.00 O ATOM 1436 OD2 ASP A 94 -11.887 -11.583 -8.503 1.00 0.00 O ATOM 0 H ASP A 94 -10.048 -7.079 -8.149 1.00 0.00 H new ATOM 0 HA ASP A 94 -9.072 -9.617 -7.412 1.00 0.00 H new ATOM 0 HB2 ASP A 94 -11.525 -8.569 -7.667 1.00 0.00 H new ATOM 0 HB3 ASP A 94 -11.418 -9.235 -9.285 1.00 0.00 H new ATOM 1441 N TRP A 95 -8.882 -8.898 -10.617 1.00 0.00 N ATOM 1442 CA TRP A 95 -8.182 -9.168 -11.871 1.00 0.00 C ATOM 1443 C TRP A 95 -6.688 -9.368 -11.601 1.00 0.00 C ATOM 1444 O TRP A 95 -6.120 -10.417 -11.921 1.00 0.00 O ATOM 1445 CB TRP A 95 -8.463 -7.976 -12.820 1.00 0.00 C ATOM 1446 CG TRP A 95 -7.444 -7.577 -13.857 1.00 0.00 C ATOM 1447 CD1 TRP A 95 -7.168 -6.290 -14.174 1.00 0.00 C ATOM 1448 CD2 TRP A 95 -6.550 -8.381 -14.698 1.00 0.00 C ATOM 1449 NE1 TRP A 95 -6.169 -6.236 -15.124 1.00 0.00 N ATOM 1450 CE2 TRP A 95 -5.736 -7.495 -15.472 1.00 0.00 C ATOM 1451 CE3 TRP A 95 -6.322 -9.763 -14.883 1.00 0.00 C ATOM 1452 CZ2 TRP A 95 -4.744 -7.951 -16.354 1.00 0.00 C ATOM 1453 CZ3 TRP A 95 -5.341 -10.234 -15.777 1.00 0.00 C ATOM 1454 CH2 TRP A 95 -4.543 -9.333 -16.503 1.00 0.00 C ATOM 0 H TRP A 95 -9.380 -8.008 -10.634 1.00 0.00 H new ATOM 0 HA TRP A 95 -8.534 -10.086 -12.341 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -9.392 -8.194 -13.347 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -8.648 -7.102 -12.195 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -7.659 -5.429 -13.745 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -5.798 -5.372 -15.519 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -6.914 -10.475 -14.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -4.143 -7.248 -16.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -5.201 -11.297 -15.906 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -3.779 -9.701 -17.172 1.00 0.00 H new ATOM 1465 N VAL A 96 -6.045 -8.376 -10.985 1.00 0.00 N ATOM 1466 CA VAL A 96 -4.586 -8.252 -11.059 1.00 0.00 C ATOM 1467 C VAL A 96 -3.819 -9.249 -10.179 1.00 0.00 C ATOM 1468 O VAL A 96 -2.668 -9.565 -10.486 1.00 0.00 O ATOM 1469 CB VAL A 96 -4.142 -6.814 -10.755 1.00 0.00 C ATOM 1470 CG1 VAL A 96 -4.708 -5.802 -11.751 1.00 0.00 C ATOM 1471 CG2 VAL A 96 -4.586 -6.352 -9.380 1.00 0.00 C ATOM 0 H VAL A 96 -6.505 -7.652 -10.433 1.00 0.00 H new ATOM 0 HA VAL A 96 -4.328 -8.505 -12.087 1.00 0.00 H new ATOM 0 HB VAL A 96 -3.054 -6.848 -10.820 1.00 0.00 H new ATOM 0 HG11 VAL A 96 -4.363 -4.802 -11.489 1.00 0.00 H new ATOM 0 HG12 VAL A 96 -4.368 -6.052 -12.756 1.00 0.00 H new ATOM 0 HG13 VAL A 96 -5.797 -5.830 -11.719 1.00 0.00 H new ATOM 0 HG21 VAL A 96 -4.248 -5.329 -9.213 1.00 0.00 H new ATOM 0 HG22 VAL A 96 -5.674 -6.389 -9.317 1.00 0.00 H new ATOM 0 HG23 VAL A 96 -4.156 -7.005 -8.620 1.00 0.00 H new ATOM 1481 N LEU A 97 -4.437 -9.780 -9.116 1.00 0.00 N ATOM 1482 CA LEU A 97 -3.919 -10.906 -8.331 1.00 0.00 C ATOM 1483 C LEU A 97 -4.078 -12.258 -9.056 1.00 0.00 C ATOM 1484 O LEU A 97 -3.203 -13.119 -8.939 1.00 0.00 O ATOM 1485 CB LEU A 97 -4.678 -10.976 -6.992 1.00 0.00 C ATOM 1486 CG LEU A 97 -4.158 -10.059 -5.869 1.00 0.00 C ATOM 1487 CD1 LEU A 97 -4.288 -8.575 -6.139 1.00 0.00 C ATOM 1488 CD2 LEU A 97 -4.984 -10.364 -4.618 1.00 0.00 C ATOM 0 H LEU A 97 -5.331 -9.430 -8.771 1.00 0.00 H new ATOM 0 HA LEU A 97 -2.854 -10.733 -8.178 1.00 0.00 H new ATOM 0 HB2 LEU A 97 -5.724 -10.732 -7.177 1.00 0.00 H new ATOM 0 HB3 LEU A 97 -4.649 -12.005 -6.635 1.00 0.00 H new ATOM 0 HG LEU A 97 -3.092 -10.264 -5.770 1.00 0.00 H new ATOM 0 HD11 LEU A 97 -3.895 -8.015 -5.291 1.00 0.00 H new ATOM 0 HD12 LEU A 97 -3.725 -8.318 -7.036 1.00 0.00 H new ATOM 0 HD13 LEU A 97 -5.338 -8.322 -6.285 1.00 0.00 H new ATOM 0 HD21 LEU A 97 -4.646 -9.733 -3.796 1.00 0.00 H new ATOM 0 HD22 LEU A 97 -6.037 -10.165 -4.819 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -4.859 -11.412 -4.346 1.00 0.00 H new