USER MOD reduce.3.24.130724 H: found=0, std=0, add=725, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 727 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 76 THR OG1 : rot 60:sc= 0.345 USER MOD Set 1.2: A 79 THR OG1 : rot 180:sc= 0.29 USER MOD Set 2.1: A 35 GLN : amide:sc= 0.0061 X(o=0.67,f=0.51) USER MOD Set 2.2: A 39 THR OG1 : rot 87:sc= 0.668 USER MOD Single : A 11 MET CE :methyl 148:sc= -1.05 (180deg=-2.71!) USER MOD Single : A 23 GLN : amide:sc= -0.267 K(o=-0.27,f=-2.7!) USER MOD Single : A 25 CYS SG : rot 78:sc= -1.11 USER MOD Single : A 27 HIS :FLIP no HD1:sc=-0.00713 F(o=-1.8!,f=-0.0071) USER MOD Single : A 36 GLN :FLIP amide:sc= -0.825 F(o=-3,f=-0.83) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.0824 K(o=-0.082,f=-2.4!) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc=-0.00944 X(o=-0.0094,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.0161 X(o=-0.016,f=0) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 137:sc= 0.838 USER MOD Single : A 63 ASN : amide:sc= -0.31 X(o=-0.31,f=-0.063) USER MOD Single : A 67 ASN : amide:sc=-0.00112 X(o=-0.0011,f=-0.31) USER MOD Single : A 72 GLN : amide:sc= -0.855 X(o=-0.86,f=-0.53) USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -1.92! C(o=-1.9!,f=-5.7!) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 ASN : amide:sc= -0.109 K(o=-0.11,f=-1.1) USER MOD Single : A 93 MET CE :methyl -106:sc= -0.371 (180deg=-3.29!) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 TYR OH : rot 130:sc= -0.412 USER MOD ----------------------------------------------------------------- ATOM 144 N MET A 11 8.947 8.326 -5.350 1.00 0.77 N ATOM 145 CA MET A 11 8.063 8.324 -6.513 1.00 0.68 C ATOM 146 C MET A 11 6.600 8.238 -6.089 1.00 0.61 C ATOM 147 O MET A 11 6.209 7.336 -5.348 1.00 0.63 O ATOM 148 CB MET A 11 8.408 7.167 -7.455 1.00 0.70 C ATOM 149 CG MET A 11 8.319 5.794 -6.807 1.00 0.72 C ATOM 150 SD MET A 11 8.469 4.452 -8.002 1.00 1.23 S ATOM 151 CE MET A 11 6.747 4.034 -8.268 1.00 0.74 C ATOM 0 HA MET A 11 8.212 9.264 -7.045 1.00 0.68 H new ATOM 0 HB2 MET A 11 7.735 7.197 -8.312 1.00 0.70 H new ATOM 0 HB3 MET A 11 9.418 7.312 -7.837 1.00 0.70 H new ATOM 0 HG2 MET A 11 9.105 5.698 -6.058 1.00 0.72 H new ATOM 0 HG3 MET A 11 7.367 5.705 -6.283 1.00 0.72 H new ATOM 0 HE1 MET A 11 6.611 3.688 -9.293 1.00 0.74 H new ATOM 0 HE2 MET A 11 6.453 3.244 -7.576 1.00 0.74 H new ATOM 0 HE3 MET A 11 6.128 4.915 -8.097 1.00 0.74 H new ATOM 161 N ALA A 12 5.801 9.193 -6.554 1.00 0.57 N ATOM 162 CA ALA A 12 4.378 9.229 -6.236 1.00 0.56 C ATOM 163 C ALA A 12 3.706 7.903 -6.561 1.00 0.48 C ATOM 164 O ALA A 12 4.083 7.218 -7.513 1.00 0.46 O ATOM 165 CB ALA A 12 3.699 10.366 -6.986 1.00 0.62 C ATOM 0 H ALA A 12 6.116 9.955 -7.154 1.00 0.57 H new ATOM 0 HA ALA A 12 4.276 9.402 -5.165 1.00 0.56 H new ATOM 0 HB1 ALA A 12 2.637 10.382 -6.740 1.00 0.62 H new ATOM 0 HB2 ALA A 12 4.152 11.314 -6.697 1.00 0.62 H new ATOM 0 HB3 ALA A 12 3.820 10.218 -8.059 1.00 0.62 H new ATOM 171 N ILE A 13 2.711 7.549 -5.759 1.00 0.46 N ATOM 172 CA ILE A 13 1.970 6.312 -5.948 1.00 0.44 C ATOM 173 C ILE A 13 1.306 6.290 -7.325 1.00 0.43 C ATOM 174 O ILE A 13 1.020 5.225 -7.874 1.00 0.45 O ATOM 175 CB ILE A 13 0.912 6.144 -4.832 1.00 0.48 C ATOM 176 CG1 ILE A 13 1.533 5.449 -3.620 1.00 0.65 C ATOM 177 CG2 ILE A 13 -0.306 5.369 -5.321 1.00 0.54 C ATOM 178 CD1 ILE A 13 0.739 5.632 -2.344 1.00 0.58 C ATOM 0 H ILE A 13 2.397 8.107 -4.965 1.00 0.46 H new ATOM 0 HA ILE A 13 2.668 5.477 -5.891 1.00 0.44 H new ATOM 0 HB ILE A 13 0.573 7.138 -4.542 1.00 0.48 H new ATOM 0 HG12 ILE A 13 1.626 4.384 -3.831 1.00 0.65 H new ATOM 0 HG13 ILE A 13 2.542 5.833 -3.469 1.00 0.65 H new ATOM 0 HG21 ILE A 13 -1.026 5.272 -4.508 1.00 0.54 H new ATOM 0 HG22 ILE A 13 -0.767 5.902 -6.152 1.00 0.54 H new ATOM 0 HG23 ILE A 13 0.003 4.378 -5.652 1.00 0.54 H new ATOM 0 HD11 ILE A 13 1.239 5.112 -1.527 1.00 0.58 H new ATOM 0 HD12 ILE A 13 0.668 6.694 -2.109 1.00 0.58 H new ATOM 0 HD13 ILE A 13 -0.262 5.222 -2.476 1.00 0.58 H new ATOM 190 N ARG A 14 1.081 7.477 -7.882 1.00 0.47 N ATOM 191 CA ARG A 14 0.463 7.608 -9.197 1.00 0.53 C ATOM 192 C ARG A 14 1.236 6.802 -10.239 1.00 0.51 C ATOM 193 O ARG A 14 0.673 6.352 -11.237 1.00 0.66 O ATOM 194 CB ARG A 14 0.404 9.087 -9.601 1.00 0.62 C ATOM 195 CG ARG A 14 0.155 9.317 -11.085 1.00 1.28 C ATOM 196 CD ARG A 14 1.428 9.735 -11.804 1.00 1.42 C ATOM 197 NE ARG A 14 1.274 9.702 -13.255 1.00 1.82 N ATOM 198 CZ ARG A 14 2.010 10.427 -14.091 1.00 2.23 C ATOM 199 NH1 ARG A 14 2.948 11.240 -13.622 1.00 2.63 N ATOM 200 NH2 ARG A 14 1.810 10.341 -15.400 1.00 2.82 N ATOM 0 H ARG A 14 1.319 8.365 -7.440 1.00 0.47 H new ATOM 0 HA ARG A 14 -0.552 7.213 -9.147 1.00 0.53 H new ATOM 0 HB2 ARG A 14 -0.385 9.577 -9.031 1.00 0.62 H new ATOM 0 HB3 ARG A 14 1.343 9.566 -9.323 1.00 0.62 H new ATOM 0 HG2 ARG A 14 -0.236 8.405 -11.535 1.00 1.28 H new ATOM 0 HG3 ARG A 14 -0.606 10.087 -11.213 1.00 1.28 H new ATOM 0 HD2 ARG A 14 1.706 10.742 -11.492 1.00 1.42 H new ATOM 0 HD3 ARG A 14 2.243 9.074 -11.511 1.00 1.42 H new ATOM 0 HE ARG A 14 0.561 9.088 -13.650 1.00 1.82 H new ATOM 0 HH11 ARG A 14 3.106 11.310 -12.617 1.00 2.63 H new ATOM 0 HH12 ARG A 14 3.511 11.795 -14.267 1.00 2.63 H new ATOM 0 HH21 ARG A 14 1.090 9.718 -15.766 1.00 2.82 H new ATOM 0 HH22 ARG A 14 2.376 10.898 -16.040 1.00 2.82 H new ATOM 214 N LEU A 15 2.528 6.616 -9.990 1.00 0.43 N ATOM 215 CA LEU A 15 3.382 5.865 -10.896 1.00 0.46 C ATOM 216 C LEU A 15 3.241 4.371 -10.639 1.00 0.42 C ATOM 217 O LEU A 15 3.335 3.566 -11.565 1.00 0.44 O ATOM 218 CB LEU A 15 4.842 6.288 -10.725 1.00 0.54 C ATOM 219 CG LEU A 15 5.621 6.470 -12.029 1.00 0.64 C ATOM 220 CD1 LEU A 15 6.881 7.289 -11.787 1.00 1.44 C ATOM 221 CD2 LEU A 15 5.970 5.119 -12.635 1.00 1.51 C ATOM 0 H LEU A 15 3.006 6.977 -9.164 1.00 0.43 H new ATOM 0 HA LEU A 15 3.071 6.078 -11.919 1.00 0.46 H new ATOM 0 HB2 LEU A 15 4.870 7.225 -10.169 1.00 0.54 H new ATOM 0 HB3 LEU A 15 5.352 5.541 -10.116 1.00 0.54 H new ATOM 0 HG LEU A 15 4.990 7.010 -12.735 1.00 0.64 H new ATOM 0 HD11 LEU A 15 7.423 7.409 -12.725 1.00 1.44 H new ATOM 0 HD12 LEU A 15 6.608 8.270 -11.398 1.00 1.44 H new ATOM 0 HD13 LEU A 15 7.515 6.776 -11.064 1.00 1.44 H new ATOM 0 HD21 LEU A 15 6.524 5.268 -13.562 1.00 1.51 H new ATOM 0 HD22 LEU A 15 6.583 4.553 -11.933 1.00 1.51 H new ATOM 0 HD23 LEU A 15 5.054 4.567 -12.845 1.00 1.51 H new ATOM 233 N LEU A 16 3.012 4.014 -9.375 1.00 0.38 N ATOM 234 CA LEU A 16 2.850 2.616 -8.986 1.00 0.38 C ATOM 235 C LEU A 16 1.826 1.924 -9.883 1.00 0.36 C ATOM 236 O LEU A 16 0.624 2.144 -9.744 1.00 0.35 O ATOM 237 CB LEU A 16 2.407 2.517 -7.522 1.00 0.39 C ATOM 238 CG LEU A 16 3.069 1.398 -6.711 1.00 0.67 C ATOM 239 CD1 LEU A 16 2.891 0.052 -7.397 1.00 0.92 C ATOM 240 CD2 LEU A 16 4.544 1.696 -6.499 1.00 0.93 C ATOM 0 H LEU A 16 2.935 4.676 -8.603 1.00 0.38 H new ATOM 0 HA LEU A 16 3.812 2.117 -9.101 1.00 0.38 H new ATOM 0 HB2 LEU A 16 2.613 3.469 -7.032 1.00 0.39 H new ATOM 0 HB3 LEU A 16 1.327 2.372 -7.496 1.00 0.39 H new ATOM 0 HG LEU A 16 2.581 1.350 -5.738 1.00 0.67 H new ATOM 0 HD11 LEU A 16 3.370 -0.726 -6.802 1.00 0.92 H new ATOM 0 HD12 LEU A 16 1.828 -0.169 -7.495 1.00 0.92 H new ATOM 0 HD13 LEU A 16 3.348 0.085 -8.386 1.00 0.92 H new ATOM 0 HD21 LEU A 16 4.998 0.891 -5.921 1.00 0.93 H new ATOM 0 HD22 LEU A 16 5.042 1.775 -7.465 1.00 0.93 H new ATOM 0 HD23 LEU A 16 4.651 2.636 -5.958 1.00 0.93 H new ATOM 252 N PRO A 17 2.290 1.076 -10.820 1.00 0.38 N ATOM 253 CA PRO A 17 1.401 0.362 -11.746 1.00 0.40 C ATOM 254 C PRO A 17 0.431 -0.566 -11.022 1.00 0.35 C ATOM 255 O PRO A 17 0.839 -1.407 -10.221 1.00 0.35 O ATOM 256 CB PRO A 17 2.368 -0.439 -12.629 1.00 0.46 C ATOM 257 CG PRO A 17 3.683 0.246 -12.471 1.00 0.48 C ATOM 258 CD PRO A 17 3.705 0.741 -11.058 1.00 0.43 C ATOM 0 HA PRO A 17 0.765 1.046 -12.308 1.00 0.40 H new ATOM 0 HB2 PRO A 17 2.424 -1.480 -12.312 1.00 0.46 H new ATOM 0 HB3 PRO A 17 2.045 -0.440 -13.670 1.00 0.46 H new ATOM 0 HG2 PRO A 17 4.509 -0.440 -12.660 1.00 0.48 H new ATOM 0 HG3 PRO A 17 3.785 1.070 -13.178 1.00 0.48 H new ATOM 0 HD2 PRO A 17 4.064 -0.021 -10.366 1.00 0.43 H new ATOM 0 HD3 PRO A 17 4.354 1.609 -10.941 1.00 0.43 H new ATOM 266 N LEU A 18 -0.855 -0.402 -11.315 1.00 0.40 N ATOM 267 CA LEU A 18 -1.899 -1.215 -10.698 1.00 0.41 C ATOM 268 C LEU A 18 -1.676 -2.714 -10.933 1.00 0.36 C ATOM 269 O LEU A 18 -1.762 -3.498 -9.988 1.00 0.37 O ATOM 270 CB LEU A 18 -3.276 -0.803 -11.224 1.00 0.51 C ATOM 271 CG LEU A 18 -4.290 -0.418 -10.144 1.00 0.76 C ATOM 272 CD1 LEU A 18 -5.056 0.829 -10.551 1.00 1.36 C ATOM 273 CD2 LEU A 18 -5.247 -1.570 -9.876 1.00 1.64 C ATOM 0 H LEU A 18 -1.201 0.290 -11.979 1.00 0.40 H new ATOM 0 HA LEU A 18 -1.853 -1.038 -9.623 1.00 0.41 H new ATOM 0 HB2 LEU A 18 -3.152 0.041 -11.903 1.00 0.51 H new ATOM 0 HB3 LEU A 18 -3.686 -1.626 -11.810 1.00 0.51 H new ATOM 0 HG LEU A 18 -3.747 -0.201 -9.224 1.00 0.76 H new ATOM 0 HD11 LEU A 18 -5.772 1.087 -9.771 1.00 1.36 H new ATOM 0 HD12 LEU A 18 -4.359 1.655 -10.691 1.00 1.36 H new ATOM 0 HD13 LEU A 18 -5.588 0.641 -11.484 1.00 1.36 H new ATOM 0 HD21 LEU A 18 -5.961 -1.278 -9.106 1.00 1.64 H new ATOM 0 HD22 LEU A 18 -5.783 -1.818 -10.792 1.00 1.64 H new ATOM 0 HD23 LEU A 18 -4.684 -2.440 -9.538 1.00 1.64 H new ATOM 285 N PRO A 19 -1.397 -3.146 -12.187 1.00 0.36 N ATOM 286 CA PRO A 19 -1.170 -4.561 -12.501 1.00 0.41 C ATOM 287 C PRO A 19 -0.239 -5.240 -11.501 1.00 0.39 C ATOM 288 O PRO A 19 -0.326 -6.449 -11.283 1.00 0.44 O ATOM 289 CB PRO A 19 -0.531 -4.538 -13.899 1.00 0.49 C ATOM 290 CG PRO A 19 -0.303 -3.097 -14.225 1.00 0.59 C ATOM 291 CD PRO A 19 -1.281 -2.318 -13.396 1.00 0.40 C ATOM 0 HA PRO A 19 -2.098 -5.131 -12.458 1.00 0.41 H new ATOM 0 HB2 PRO A 19 0.407 -5.093 -13.908 1.00 0.49 H new ATOM 0 HB3 PRO A 19 -1.185 -5.006 -14.635 1.00 0.49 H new ATOM 0 HG2 PRO A 19 0.721 -2.804 -13.996 1.00 0.59 H new ATOM 0 HG3 PRO A 19 -0.458 -2.909 -15.288 1.00 0.59 H new ATOM 0 HD2 PRO A 19 -0.915 -1.317 -13.169 1.00 0.40 H new ATOM 0 HD3 PRO A 19 -2.239 -2.200 -13.902 1.00 0.40 H new ATOM 299 N VAL A 20 0.650 -4.459 -10.896 1.00 0.38 N ATOM 300 CA VAL A 20 1.589 -4.987 -9.914 1.00 0.44 C ATOM 301 C VAL A 20 0.960 -5.017 -8.527 1.00 0.42 C ATOM 302 O VAL A 20 1.098 -5.995 -7.790 1.00 0.46 O ATOM 303 CB VAL A 20 2.882 -4.152 -9.859 1.00 0.51 C ATOM 304 CG1 VAL A 20 3.994 -4.937 -9.180 1.00 0.65 C ATOM 305 CG2 VAL A 20 3.300 -3.720 -11.254 1.00 0.56 C ATOM 0 H VAL A 20 0.740 -3.458 -11.069 1.00 0.38 H new ATOM 0 HA VAL A 20 1.838 -6.001 -10.226 1.00 0.44 H new ATOM 0 HB VAL A 20 2.689 -3.255 -9.271 1.00 0.51 H new ATOM 0 HG11 VAL A 20 4.900 -4.332 -9.150 1.00 0.65 H new ATOM 0 HG12 VAL A 20 3.692 -5.190 -8.164 1.00 0.65 H new ATOM 0 HG13 VAL A 20 4.187 -5.852 -9.740 1.00 0.65 H new ATOM 0 HG21 VAL A 20 4.215 -3.131 -11.194 1.00 0.56 H new ATOM 0 HG22 VAL A 20 3.476 -4.602 -11.871 1.00 0.56 H new ATOM 0 HG23 VAL A 20 2.509 -3.117 -11.700 1.00 0.56 H new ATOM 315 N ARG A 21 0.268 -3.937 -8.177 1.00 0.42 N ATOM 316 CA ARG A 21 -0.392 -3.834 -6.881 1.00 0.46 C ATOM 317 C ARG A 21 -1.414 -4.950 -6.709 1.00 0.39 C ATOM 318 O ARG A 21 -1.685 -5.388 -5.592 1.00 0.38 O ATOM 319 CB ARG A 21 -1.089 -2.479 -6.745 1.00 0.54 C ATOM 320 CG ARG A 21 -0.251 -1.309 -7.232 1.00 1.17 C ATOM 321 CD ARG A 21 -0.567 -0.038 -6.460 1.00 0.77 C ATOM 322 NE ARG A 21 -1.969 0.350 -6.595 1.00 1.75 N ATOM 323 CZ ARG A 21 -2.371 1.594 -6.837 1.00 2.57 C ATOM 324 NH1 ARG A 21 -1.482 2.569 -6.970 1.00 2.82 N ATOM 325 NH2 ARG A 21 -3.665 1.865 -6.945 1.00 3.62 N ATOM 0 H ARG A 21 0.150 -3.119 -8.775 1.00 0.42 H new ATOM 0 HA ARG A 21 0.369 -3.927 -6.106 1.00 0.46 H new ATOM 0 HB2 ARG A 21 -2.023 -2.503 -7.306 1.00 0.54 H new ATOM 0 HB3 ARG A 21 -1.349 -2.318 -5.699 1.00 0.54 H new ATOM 0 HG2 ARG A 21 0.807 -1.548 -7.124 1.00 1.17 H new ATOM 0 HG3 ARG A 21 -0.434 -1.146 -8.294 1.00 1.17 H new ATOM 0 HD2 ARG A 21 -0.332 -0.186 -5.406 1.00 0.77 H new ATOM 0 HD3 ARG A 21 0.069 0.771 -6.818 1.00 0.77 H new ATOM 0 HE ARG A 21 -2.680 -0.375 -6.498 1.00 1.75 H new ATOM 0 HH11 ARG A 21 -0.486 2.366 -6.887 1.00 2.82 H new ATOM 0 HH12 ARG A 21 -1.794 3.522 -7.156 1.00 2.82 H new ATOM 0 HH21 ARG A 21 -4.353 1.119 -6.842 1.00 3.62 H new ATOM 0 HH22 ARG A 21 -3.972 2.820 -7.131 1.00 3.62 H new ATOM 339 N ALA A 22 -1.977 -5.399 -7.825 1.00 0.40 N ATOM 340 CA ALA A 22 -2.980 -6.459 -7.811 1.00 0.40 C ATOM 341 C ALA A 22 -2.442 -7.735 -7.171 1.00 0.35 C ATOM 342 O ALA A 22 -3.183 -8.472 -6.521 1.00 0.37 O ATOM 343 CB ALA A 22 -3.460 -6.740 -9.226 1.00 0.48 C ATOM 0 H ALA A 22 -1.755 -5.044 -8.755 1.00 0.40 H new ATOM 0 HA ALA A 22 -3.820 -6.117 -7.207 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.208 -7.532 -9.206 1.00 0.48 H new ATOM 0 HB2 ALA A 22 -3.900 -5.836 -9.647 1.00 0.48 H new ATOM 0 HB3 ALA A 22 -2.616 -7.053 -9.841 1.00 0.48 H new ATOM 349 N GLN A 23 -1.151 -7.989 -7.355 1.00 0.36 N ATOM 350 CA GLN A 23 -0.520 -9.181 -6.800 1.00 0.39 C ATOM 351 C GLN A 23 -0.477 -9.123 -5.278 1.00 0.34 C ATOM 352 O GLN A 23 -0.735 -10.119 -4.601 1.00 0.42 O ATOM 353 CB GLN A 23 0.898 -9.336 -7.350 1.00 0.49 C ATOM 354 CG GLN A 23 1.392 -10.774 -7.362 1.00 0.96 C ATOM 355 CD GLN A 23 2.249 -11.088 -8.574 1.00 1.44 C ATOM 356 OE1 GLN A 23 2.316 -10.305 -9.522 1.00 2.14 O ATOM 357 NE2 GLN A 23 2.911 -12.239 -8.550 1.00 2.10 N ATOM 0 H GLN A 23 -0.521 -7.386 -7.884 1.00 0.36 H new ATOM 0 HA GLN A 23 -1.118 -10.043 -7.096 1.00 0.39 H new ATOM 0 HB2 GLN A 23 0.930 -8.941 -8.365 1.00 0.49 H new ATOM 0 HB3 GLN A 23 1.579 -8.732 -6.751 1.00 0.49 H new ATOM 0 HG2 GLN A 23 1.968 -10.964 -6.456 1.00 0.96 H new ATOM 0 HG3 GLN A 23 0.536 -11.448 -7.343 1.00 0.96 H new ATOM 0 HE21 GLN A 23 2.827 -12.859 -7.744 1.00 2.10 H new ATOM 0 HE22 GLN A 23 3.503 -12.503 -9.337 1.00 2.10 H new ATOM 366 N LEU A 24 -0.149 -7.953 -4.743 1.00 0.29 N ATOM 367 CA LEU A 24 -0.067 -7.770 -3.299 1.00 0.30 C ATOM 368 C LEU A 24 -1.454 -7.640 -2.680 1.00 0.30 C ATOM 369 O LEU A 24 -1.684 -8.085 -1.556 1.00 0.31 O ATOM 370 CB LEU A 24 0.777 -6.538 -2.965 1.00 0.38 C ATOM 371 CG LEU A 24 1.095 -6.348 -1.480 1.00 0.43 C ATOM 372 CD1 LEU A 24 1.811 -7.568 -0.917 1.00 1.51 C ATOM 373 CD2 LEU A 24 1.935 -5.096 -1.276 1.00 1.40 C ATOM 0 H LEU A 24 0.064 -7.117 -5.287 1.00 0.29 H new ATOM 0 HA LEU A 24 0.412 -8.653 -2.876 1.00 0.30 H new ATOM 0 HB2 LEU A 24 1.715 -6.600 -3.516 1.00 0.38 H new ATOM 0 HB3 LEU A 24 0.255 -5.651 -3.324 1.00 0.38 H new ATOM 0 HG LEU A 24 0.155 -6.230 -0.942 1.00 0.43 H new ATOM 0 HD11 LEU A 24 2.026 -7.408 0.140 1.00 1.51 H new ATOM 0 HD12 LEU A 24 1.176 -8.447 -1.029 1.00 1.51 H new ATOM 0 HD13 LEU A 24 2.745 -7.724 -1.458 1.00 1.51 H new ATOM 0 HD21 LEU A 24 2.154 -4.973 -0.215 1.00 1.40 H new ATOM 0 HD22 LEU A 24 2.869 -5.190 -1.830 1.00 1.40 H new ATOM 0 HD23 LEU A 24 1.385 -4.226 -1.636 1.00 1.40 H new ATOM 385 N CYS A 25 -2.376 -7.033 -3.418 1.00 0.34 N ATOM 386 CA CYS A 25 -3.740 -6.853 -2.937 1.00 0.39 C ATOM 387 C CYS A 25 -4.390 -8.206 -2.680 1.00 0.39 C ATOM 388 O CYS A 25 -5.041 -8.412 -1.656 1.00 0.42 O ATOM 389 CB CYS A 25 -4.561 -6.055 -3.950 1.00 0.47 C ATOM 390 SG CYS A 25 -4.166 -4.291 -3.990 1.00 0.55 S ATOM 0 H CYS A 25 -2.204 -6.658 -4.351 1.00 0.34 H new ATOM 0 HA CYS A 25 -3.708 -6.296 -2.001 1.00 0.39 H new ATOM 0 HB2 CYS A 25 -4.402 -6.475 -4.943 1.00 0.47 H new ATOM 0 HB3 CYS A 25 -5.620 -6.175 -3.719 1.00 0.47 H new ATOM 0 HG CYS A 25 -3.062 -4.108 -4.651 1.00 0.55 H new ATOM 396 N ALA A 26 -4.206 -9.121 -3.624 1.00 0.40 N ATOM 397 CA ALA A 26 -4.755 -10.464 -3.507 1.00 0.45 C ATOM 398 C ALA A 26 -4.184 -11.171 -2.286 1.00 0.42 C ATOM 399 O ALA A 26 -4.899 -11.855 -1.554 1.00 0.46 O ATOM 400 CB ALA A 26 -4.449 -11.259 -4.765 1.00 0.52 C ATOM 0 H ALA A 26 -3.679 -8.955 -4.481 1.00 0.40 H new ATOM 0 HA ALA A 26 -5.836 -10.390 -3.387 1.00 0.45 H new ATOM 0 HB1 ALA A 26 -4.863 -12.263 -4.671 1.00 0.52 H new ATOM 0 HB2 ALA A 26 -4.895 -10.762 -5.627 1.00 0.52 H new ATOM 0 HB3 ALA A 26 -3.369 -11.323 -4.902 1.00 0.52 H new ATOM 406 N HIS A 27 -2.883 -10.997 -2.079 1.00 0.37 N ATOM 407 CA HIS A 27 -2.189 -11.608 -0.955 1.00 0.37 C ATOM 408 C HIS A 27 -2.788 -11.150 0.372 1.00 0.38 C ATOM 409 O HIS A 27 -3.096 -11.967 1.241 1.00 0.44 O ATOM 410 CB HIS A 27 -0.703 -11.253 -1.016 1.00 0.37 C ATOM 411 CG HIS A 27 0.063 -11.634 0.214 1.00 0.42 C ATOM 412 ND1 HIS A 27 0.362 -10.926 1.329 1.00 0.62 N flip ATOM 413 CD2 HIS A 27 0.626 -12.881 0.392 1.00 0.55 C flip ATOM 414 CE1 HIS A 27 1.090 -11.750 2.152 1.00 0.72 C flip ATOM 415 NE2 HIS A 27 1.235 -12.923 1.564 1.00 0.68 N flip ATOM 0 H HIS A 27 -2.285 -10.432 -2.682 1.00 0.37 H new ATOM 0 HA HIS A 27 -2.306 -12.690 -1.020 1.00 0.37 H new ATOM 0 HB2 HIS A 27 -0.256 -11.748 -1.878 1.00 0.37 H new ATOM 0 HB3 HIS A 27 -0.602 -10.180 -1.177 1.00 0.37 H new ATOM 0 HD2 HIS A 27 0.577 -13.695 -0.316 1.00 0.55 H new ATOM 0 HE1 HIS A 27 1.480 -11.482 3.123 1.00 0.72 H new ATOM 0 HE2 HIS A 27 1.733 -13.726 1.949 1.00 0.68 H new ATOM 424 N LEU A 28 -2.949 -9.840 0.517 1.00 0.37 N ATOM 425 CA LEU A 28 -3.507 -9.264 1.736 1.00 0.45 C ATOM 426 C LEU A 28 -4.910 -9.799 2.004 1.00 0.49 C ATOM 427 O LEU A 28 -5.319 -9.942 3.156 1.00 0.51 O ATOM 428 CB LEU A 28 -3.539 -7.737 1.629 1.00 0.51 C ATOM 429 CG LEU A 28 -2.268 -7.017 2.097 1.00 0.56 C ATOM 430 CD1 LEU A 28 -2.048 -7.227 3.588 1.00 1.09 C ATOM 431 CD2 LEU A 28 -1.056 -7.488 1.306 1.00 0.99 C ATOM 0 H LEU A 28 -2.700 -9.154 -0.196 1.00 0.37 H new ATOM 0 HA LEU A 28 -2.868 -9.552 2.571 1.00 0.45 H new ATOM 0 HB2 LEU A 28 -3.728 -7.467 0.590 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -4.382 -7.367 2.213 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.399 -5.950 1.917 1.00 0.56 H new ATOM 0 HD11 LEU A 28 -1.141 -6.708 3.899 1.00 1.09 H new ATOM 0 HD12 LEU A 28 -2.900 -6.831 4.141 1.00 1.09 H new ATOM 0 HD13 LEU A 28 -1.945 -8.292 3.794 1.00 1.09 H new ATOM 0 HD21 LEU A 28 -0.167 -6.963 1.656 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -0.924 -8.561 1.448 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -1.208 -7.278 0.247 1.00 0.99 H new ATOM 443 N ASP A 29 -5.643 -10.091 0.932 1.00 0.60 N ATOM 444 CA ASP A 29 -7.001 -10.610 1.054 1.00 0.69 C ATOM 445 C ASP A 29 -7.009 -11.947 1.790 1.00 0.57 C ATOM 446 O ASP A 29 -7.954 -12.264 2.512 1.00 0.55 O ATOM 447 CB ASP A 29 -7.636 -10.769 -0.328 1.00 0.94 C ATOM 448 CG ASP A 29 -9.141 -10.945 -0.254 1.00 0.97 C ATOM 449 OD1 ASP A 29 -9.592 -12.006 0.224 1.00 1.12 O ATOM 450 OD2 ASP A 29 -9.867 -10.019 -0.674 1.00 1.20 O ATOM 0 H ASP A 29 -5.319 -9.977 -0.029 1.00 0.60 H new ATOM 0 HA ASP A 29 -7.586 -9.895 1.633 1.00 0.69 H new ATOM 0 HB2 ASP A 29 -7.404 -9.894 -0.935 1.00 0.94 H new ATOM 0 HB3 ASP A 29 -7.196 -11.630 -0.830 1.00 0.94 H new ATOM 455 N ALA A 30 -5.949 -12.728 1.599 1.00 0.56 N ATOM 456 CA ALA A 30 -5.831 -14.029 2.248 1.00 0.58 C ATOM 457 C ALA A 30 -5.641 -13.873 3.752 1.00 0.46 C ATOM 458 O ALA A 30 -6.165 -14.661 4.539 1.00 0.54 O ATOM 459 CB ALA A 30 -4.676 -14.816 1.647 1.00 0.68 C ATOM 0 H ALA A 30 -5.161 -12.482 1.000 1.00 0.56 H new ATOM 0 HA ALA A 30 -6.757 -14.579 2.079 1.00 0.58 H new ATOM 0 HB1 ALA A 30 -4.600 -15.785 2.141 1.00 0.68 H new ATOM 0 HB2 ALA A 30 -4.852 -14.965 0.582 1.00 0.68 H new ATOM 0 HB3 ALA A 30 -3.747 -14.263 1.787 1.00 0.68 H new ATOM 465 N LEU A 31 -4.887 -12.850 4.144 1.00 0.37 N ATOM 466 CA LEU A 31 -4.628 -12.586 5.554 1.00 0.40 C ATOM 467 C LEU A 31 -5.876 -12.051 6.248 1.00 0.40 C ATOM 468 O LEU A 31 -5.952 -12.027 7.477 1.00 0.45 O ATOM 469 CB LEU A 31 -3.478 -11.587 5.701 1.00 0.45 C ATOM 470 CG LEU A 31 -2.129 -12.207 6.065 1.00 0.64 C ATOM 471 CD1 LEU A 31 -1.010 -11.545 5.278 1.00 1.10 C ATOM 472 CD2 LEU A 31 -1.875 -12.091 7.561 1.00 1.16 C ATOM 0 H LEU A 31 -4.445 -12.190 3.504 1.00 0.37 H new ATOM 0 HA LEU A 31 -4.348 -13.526 6.030 1.00 0.40 H new ATOM 0 HB2 LEU A 31 -3.369 -11.040 4.764 1.00 0.45 H new ATOM 0 HB3 LEU A 31 -3.745 -10.858 6.466 1.00 0.45 H new ATOM 0 HG LEU A 31 -2.153 -13.265 5.803 1.00 0.64 H new ATOM 0 HD11 LEU A 31 -0.057 -11.998 5.549 1.00 1.10 H new ATOM 0 HD12 LEU A 31 -1.186 -11.681 4.211 1.00 1.10 H new ATOM 0 HD13 LEU A 31 -0.984 -10.480 5.508 1.00 1.10 H new ATOM 0 HD21 LEU A 31 -0.910 -12.538 7.802 1.00 1.16 H new ATOM 0 HD22 LEU A 31 -1.870 -11.040 7.849 1.00 1.16 H new ATOM 0 HD23 LEU A 31 -2.662 -12.613 8.105 1.00 1.16 H new ATOM 484 N ASP A 32 -6.853 -11.626 5.451 1.00 0.40 N ATOM 485 CA ASP A 32 -8.104 -11.090 5.979 1.00 0.46 C ATOM 486 C ASP A 32 -7.844 -9.942 6.953 1.00 0.46 C ATOM 487 O ASP A 32 -8.239 -9.999 8.117 1.00 0.57 O ATOM 488 CB ASP A 32 -8.904 -12.197 6.672 1.00 0.52 C ATOM 489 CG ASP A 32 -10.029 -12.727 5.803 1.00 1.20 C ATOM 490 OD1 ASP A 32 -10.678 -11.917 5.109 1.00 2.03 O ATOM 491 OD2 ASP A 32 -10.262 -13.955 5.817 1.00 1.57 O ATOM 0 H ASP A 32 -6.801 -11.643 4.432 1.00 0.40 H new ATOM 0 HA ASP A 32 -8.684 -10.701 5.142 1.00 0.46 H new ATOM 0 HB2 ASP A 32 -8.234 -13.016 6.934 1.00 0.52 H new ATOM 0 HB3 ASP A 32 -9.318 -11.813 7.604 1.00 0.52 H new ATOM 496 N VAL A 33 -7.175 -8.901 6.466 1.00 0.42 N ATOM 497 CA VAL A 33 -6.863 -7.739 7.291 1.00 0.43 C ATOM 498 C VAL A 33 -7.078 -6.440 6.521 1.00 0.42 C ATOM 499 O VAL A 33 -6.375 -5.452 6.742 1.00 0.52 O ATOM 500 CB VAL A 33 -5.410 -7.785 7.804 1.00 0.48 C ATOM 501 CG1 VAL A 33 -5.250 -8.864 8.864 1.00 0.54 C ATOM 502 CG2 VAL A 33 -4.442 -8.012 6.651 1.00 0.50 C ATOM 0 H VAL A 33 -6.839 -8.839 5.505 1.00 0.42 H new ATOM 0 HA VAL A 33 -7.542 -7.768 8.143 1.00 0.43 H new ATOM 0 HB VAL A 33 -5.176 -6.823 8.260 1.00 0.48 H new ATOM 0 HG11 VAL A 33 -4.218 -8.881 9.213 1.00 0.54 H new ATOM 0 HG12 VAL A 33 -5.913 -8.652 9.702 1.00 0.54 H new ATOM 0 HG13 VAL A 33 -5.504 -9.834 8.437 1.00 0.54 H new ATOM 0 HG21 VAL A 33 -3.422 -8.041 7.033 1.00 0.50 H new ATOM 0 HG22 VAL A 33 -4.674 -8.958 6.162 1.00 0.50 H new ATOM 0 HG23 VAL A 33 -4.537 -7.199 5.931 1.00 0.50 H new ATOM 512 N TRP A 34 -8.053 -6.444 5.616 1.00 0.39 N ATOM 513 CA TRP A 34 -8.355 -5.262 4.815 1.00 0.38 C ATOM 514 C TRP A 34 -8.925 -4.145 5.686 1.00 0.33 C ATOM 515 O TRP A 34 -8.669 -2.966 5.445 1.00 0.34 O ATOM 516 CB TRP A 34 -9.340 -5.614 3.697 1.00 0.40 C ATOM 517 CG TRP A 34 -10.722 -5.922 4.189 1.00 0.39 C ATOM 518 CD1 TRP A 34 -11.167 -7.108 4.695 1.00 0.47 C ATOM 519 CD2 TRP A 34 -11.841 -5.027 4.220 1.00 0.37 C ATOM 520 NE1 TRP A 34 -12.493 -7.008 5.038 1.00 0.50 N ATOM 521 CE2 TRP A 34 -12.929 -5.739 4.757 1.00 0.44 C ATOM 522 CE3 TRP A 34 -12.026 -3.692 3.846 1.00 0.38 C ATOM 523 CZ2 TRP A 34 -14.185 -5.162 4.929 1.00 0.50 C ATOM 524 CZ3 TRP A 34 -13.273 -3.121 4.018 1.00 0.45 C ATOM 525 CH2 TRP A 34 -14.337 -3.855 4.556 1.00 0.50 C ATOM 0 H TRP A 34 -8.646 -7.250 5.419 1.00 0.39 H new ATOM 0 HA TRP A 34 -7.426 -4.908 4.368 1.00 0.38 H new ATOM 0 HB2 TRP A 34 -9.391 -4.783 2.994 1.00 0.40 H new ATOM 0 HB3 TRP A 34 -8.959 -6.474 3.146 1.00 0.40 H new ATOM 0 HD1 TRP A 34 -10.564 -7.997 4.809 1.00 0.47 H new ATOM 0 HE1 TRP A 34 -13.061 -7.756 5.437 1.00 0.50 H new ATOM 0 HE3 TRP A 34 -11.210 -3.118 3.431 1.00 0.38 H new ATOM 0 HZ2 TRP A 34 -15.008 -5.726 5.342 1.00 0.50 H new ATOM 0 HZ3 TRP A 34 -13.429 -2.091 3.733 1.00 0.45 H new ATOM 0 HH2 TRP A 34 -15.299 -3.379 4.679 1.00 0.50 H new ATOM 536 N GLN A 35 -9.700 -4.527 6.696 1.00 0.32 N ATOM 537 CA GLN A 35 -10.307 -3.561 7.605 1.00 0.33 C ATOM 538 C GLN A 35 -9.239 -2.790 8.372 1.00 0.32 C ATOM 539 O GLN A 35 -9.369 -1.586 8.598 1.00 0.35 O ATOM 540 CB GLN A 35 -11.245 -4.268 8.584 1.00 0.38 C ATOM 541 CG GLN A 35 -12.311 -3.357 9.172 1.00 1.12 C ATOM 542 CD GLN A 35 -12.191 -3.214 10.676 1.00 1.61 C ATOM 543 OE1 GLN A 35 -12.847 -3.927 11.434 1.00 2.15 O ATOM 544 NE2 GLN A 35 -11.349 -2.286 11.116 1.00 2.32 N ATOM 0 H GLN A 35 -9.923 -5.500 6.906 1.00 0.32 H new ATOM 0 HA GLN A 35 -10.883 -2.853 7.009 1.00 0.33 H new ATOM 0 HB2 GLN A 35 -11.731 -5.099 8.073 1.00 0.38 H new ATOM 0 HB3 GLN A 35 -10.655 -4.694 9.396 1.00 0.38 H new ATOM 0 HG2 GLN A 35 -12.237 -2.372 8.710 1.00 1.12 H new ATOM 0 HG3 GLN A 35 -13.297 -3.751 8.926 1.00 1.12 H new ATOM 0 HE21 GLN A 35 -10.825 -1.717 10.452 1.00 2.32 H new ATOM 0 HE22 GLN A 35 -11.227 -2.143 12.118 1.00 2.32 H new ATOM 553 N GLN A 36 -8.181 -3.491 8.771 1.00 0.33 N ATOM 554 CA GLN A 36 -7.089 -2.873 9.513 1.00 0.38 C ATOM 555 C GLN A 36 -6.257 -1.975 8.609 1.00 0.37 C ATOM 556 O GLN A 36 -5.767 -0.935 9.042 1.00 0.46 O ATOM 557 CB GLN A 36 -6.201 -3.945 10.148 1.00 0.45 C ATOM 558 CG GLN A 36 -6.819 -4.597 11.375 1.00 1.54 C ATOM 559 CD GLN A 36 -7.980 -5.511 11.029 1.00 2.38 C ATOM 560 OE1 GLN A 36 -7.814 -6.308 9.980 1.00 3.29 O flip ATOM 561 NE2 GLN A 36 -9.013 -5.500 11.698 1.00 2.41 N flip ATOM 0 H GLN A 36 -8.058 -4.488 8.592 1.00 0.33 H new ATOM 0 HA GLN A 36 -7.523 -2.260 10.303 1.00 0.38 H new ATOM 0 HB2 GLN A 36 -5.988 -4.715 9.406 1.00 0.45 H new ATOM 0 HB3 GLN A 36 -5.247 -3.497 10.426 1.00 0.45 H new ATOM 0 HG2 GLN A 36 -6.055 -5.170 11.901 1.00 1.54 H new ATOM 0 HG3 GLN A 36 -7.164 -3.821 12.059 1.00 1.54 H new ATOM 0 HE21 GLN A 36 -9.097 -4.871 12.496 1.00 2.41 H new ATOM 0 HE22 GLN A 36 -9.785 -6.120 11.454 1.00 2.41 H new ATOM 570 N LEU A 37 -6.100 -2.381 7.354 1.00 0.37 N ATOM 571 CA LEU A 37 -5.331 -1.598 6.396 1.00 0.40 C ATOM 572 C LEU A 37 -5.945 -0.213 6.238 1.00 0.38 C ATOM 573 O LEU A 37 -5.267 0.802 6.392 1.00 0.42 O ATOM 574 CB LEU A 37 -5.277 -2.309 5.043 1.00 0.43 C ATOM 575 CG LEU A 37 -4.261 -3.450 4.950 1.00 0.46 C ATOM 576 CD1 LEU A 37 -4.645 -4.419 3.842 1.00 0.49 C ATOM 577 CD2 LEU A 37 -2.862 -2.900 4.720 1.00 0.65 C ATOM 0 H LEU A 37 -6.493 -3.244 6.978 1.00 0.37 H new ATOM 0 HA LEU A 37 -4.313 -1.492 6.772 1.00 0.40 H new ATOM 0 HB2 LEU A 37 -6.267 -2.706 4.819 1.00 0.43 H new ATOM 0 HB3 LEU A 37 -5.046 -1.574 4.272 1.00 0.43 H new ATOM 0 HG LEU A 37 -4.265 -3.993 5.895 1.00 0.46 H new ATOM 0 HD11 LEU A 37 -3.911 -5.223 3.791 1.00 0.49 H new ATOM 0 HD12 LEU A 37 -5.629 -4.839 4.051 1.00 0.49 H new ATOM 0 HD13 LEU A 37 -4.671 -3.890 2.889 1.00 0.49 H new ATOM 0 HD21 LEU A 37 -2.153 -3.725 4.656 1.00 0.65 H new ATOM 0 HD22 LEU A 37 -2.843 -2.332 3.790 1.00 0.65 H new ATOM 0 HD23 LEU A 37 -2.587 -2.248 5.549 1.00 0.65 H new ATOM 589 N ALA A 38 -7.234 -0.184 5.915 1.00 0.36 N ATOM 590 CA ALA A 38 -7.957 1.069 5.746 1.00 0.37 C ATOM 591 C ALA A 38 -7.807 1.970 6.970 1.00 0.36 C ATOM 592 O ALA A 38 -7.239 3.058 6.890 1.00 0.41 O ATOM 593 CB ALA A 38 -9.427 0.793 5.473 1.00 0.39 C ATOM 0 H ALA A 38 -7.800 -1.019 5.765 1.00 0.36 H new ATOM 0 HA ALA A 38 -7.526 1.592 4.892 1.00 0.37 H new ATOM 0 HB1 ALA A 38 -9.957 1.737 5.348 1.00 0.39 H new ATOM 0 HB2 ALA A 38 -9.523 0.200 4.563 1.00 0.39 H new ATOM 0 HB3 ALA A 38 -9.856 0.244 6.311 1.00 0.39 H new ATOM 599 N THR A 39 -8.316 1.501 8.106 1.00 0.33 N ATOM 600 CA THR A 39 -8.258 2.265 9.348 1.00 0.36 C ATOM 601 C THR A 39 -6.823 2.586 9.759 1.00 0.37 C ATOM 602 O THR A 39 -6.588 3.542 10.497 1.00 0.40 O ATOM 603 CB THR A 39 -8.952 1.517 10.499 1.00 0.39 C ATOM 604 OG1 THR A 39 -10.119 0.843 10.013 1.00 0.36 O ATOM 605 CG2 THR A 39 -9.341 2.477 11.613 1.00 0.51 C ATOM 0 H THR A 39 -8.774 0.594 8.192 1.00 0.33 H new ATOM 0 HA THR A 39 -8.783 3.200 9.153 1.00 0.36 H new ATOM 0 HB THR A 39 -8.251 0.785 10.901 1.00 0.39 H new ATOM 0 HG1 THR A 39 -9.869 -0.044 9.680 1.00 0.36 H new ATOM 0 HG21 THR A 39 -9.830 1.924 12.415 1.00 0.51 H new ATOM 0 HG22 THR A 39 -8.447 2.965 12.001 1.00 0.51 H new ATOM 0 HG23 THR A 39 -10.025 3.230 11.222 1.00 0.51 H new ATOM 613 N ALA A 40 -5.866 1.785 9.290 1.00 0.38 N ATOM 614 CA ALA A 40 -4.460 2.018 9.618 1.00 0.43 C ATOM 615 C ALA A 40 -4.061 3.453 9.294 1.00 0.42 C ATOM 616 O ALA A 40 -3.222 4.044 9.975 1.00 0.47 O ATOM 617 CB ALA A 40 -3.560 1.041 8.874 1.00 0.47 C ATOM 0 H ALA A 40 -6.036 0.979 8.689 1.00 0.38 H new ATOM 0 HA ALA A 40 -4.334 1.856 10.688 1.00 0.43 H new ATOM 0 HB1 ALA A 40 -2.519 1.234 9.134 1.00 0.47 H new ATOM 0 HB2 ALA A 40 -3.821 0.020 9.154 1.00 0.47 H new ATOM 0 HB3 ALA A 40 -3.695 1.168 7.800 1.00 0.47 H new ATOM 623 N VAL A 41 -4.669 4.009 8.249 1.00 0.38 N ATOM 624 CA VAL A 41 -4.394 5.382 7.844 1.00 0.40 C ATOM 625 C VAL A 41 -5.560 6.287 8.221 1.00 0.41 C ATOM 626 O VAL A 41 -5.491 7.508 8.067 1.00 0.47 O ATOM 627 CB VAL A 41 -4.129 5.492 6.330 1.00 0.42 C ATOM 628 CG1 VAL A 41 -2.748 4.956 5.991 1.00 0.50 C ATOM 629 CG2 VAL A 41 -5.202 4.757 5.541 1.00 0.45 C ATOM 0 H VAL A 41 -5.356 3.528 7.668 1.00 0.38 H new ATOM 0 HA VAL A 41 -3.494 5.700 8.370 1.00 0.40 H new ATOM 0 HB VAL A 41 -4.165 6.545 6.051 1.00 0.42 H new ATOM 0 HG11 VAL A 41 -2.578 5.041 4.918 1.00 0.50 H new ATOM 0 HG12 VAL A 41 -1.993 5.533 6.525 1.00 0.50 H new ATOM 0 HG13 VAL A 41 -2.681 3.909 6.287 1.00 0.50 H new ATOM 0 HG21 VAL A 41 -4.996 4.847 4.475 1.00 0.45 H new ATOM 0 HG22 VAL A 41 -5.203 3.704 5.822 1.00 0.45 H new ATOM 0 HG23 VAL A 41 -6.177 5.192 5.760 1.00 0.45 H new ATOM 639 N LYS A 42 -6.631 5.669 8.716 1.00 0.38 N ATOM 640 CA LYS A 42 -7.827 6.392 9.137 1.00 0.41 C ATOM 641 C LYS A 42 -8.450 7.168 7.981 1.00 0.43 C ATOM 642 O LYS A 42 -7.987 8.252 7.627 1.00 0.53 O ATOM 643 CB LYS A 42 -7.498 7.347 10.286 1.00 0.51 C ATOM 644 CG LYS A 42 -8.373 7.148 11.515 1.00 0.77 C ATOM 645 CD LYS A 42 -9.834 7.457 11.222 1.00 1.05 C ATOM 646 CE LYS A 42 -10.067 8.950 11.054 1.00 1.32 C ATOM 647 NZ LYS A 42 -11.456 9.341 11.423 1.00 2.14 N ATOM 0 H LYS A 42 -6.693 4.658 8.836 1.00 0.38 H new ATOM 0 HA LYS A 42 -8.552 5.653 9.479 1.00 0.41 H new ATOM 0 HB2 LYS A 42 -6.454 7.215 10.569 1.00 0.51 H new ATOM 0 HB3 LYS A 42 -7.606 8.374 9.936 1.00 0.51 H new ATOM 0 HG2 LYS A 42 -8.282 6.119 11.864 1.00 0.77 H new ATOM 0 HG3 LYS A 42 -8.020 7.791 12.321 1.00 0.77 H new ATOM 0 HD2 LYS A 42 -10.142 6.936 10.316 1.00 1.05 H new ATOM 0 HD3 LYS A 42 -10.456 7.080 12.034 1.00 1.05 H new ATOM 0 HE2 LYS A 42 -9.359 9.500 11.674 1.00 1.32 H new ATOM 0 HE3 LYS A 42 -9.873 9.233 10.020 1.00 1.32 H new ATOM 0 HZ1 LYS A 42 -11.574 10.366 11.294 1.00 2.14 H new ATOM 0 HZ2 LYS A 42 -12.132 8.836 10.815 1.00 2.14 H new ATOM 0 HZ3 LYS A 42 -11.634 9.094 12.418 1.00 2.14 H new ATOM 661 N LEU A 43 -9.506 6.607 7.399 1.00 0.41 N ATOM 662 CA LEU A 43 -10.199 7.260 6.291 1.00 0.49 C ATOM 663 C LEU A 43 -11.682 7.430 6.601 1.00 0.49 C ATOM 664 O LEU A 43 -12.159 7.012 7.657 1.00 0.52 O ATOM 665 CB LEU A 43 -10.031 6.464 4.994 1.00 0.56 C ATOM 666 CG LEU A 43 -8.687 5.769 4.821 1.00 0.63 C ATOM 667 CD1 LEU A 43 -8.873 4.263 4.745 1.00 0.78 C ATOM 668 CD2 LEU A 43 -7.976 6.286 3.580 1.00 1.03 C ATOM 0 H LEU A 43 -9.899 5.707 7.674 1.00 0.41 H new ATOM 0 HA LEU A 43 -9.751 8.245 6.159 1.00 0.49 H new ATOM 0 HB2 LEU A 43 -10.818 5.712 4.945 1.00 0.56 H new ATOM 0 HB3 LEU A 43 -10.182 7.139 4.152 1.00 0.56 H new ATOM 0 HG LEU A 43 -8.067 5.994 5.689 1.00 0.63 H new ATOM 0 HD11 LEU A 43 -7.903 3.782 4.621 1.00 0.78 H new ATOM 0 HD12 LEU A 43 -9.340 3.907 5.663 1.00 0.78 H new ATOM 0 HD13 LEU A 43 -9.510 4.018 3.895 1.00 0.78 H new ATOM 0 HD21 LEU A 43 -7.017 5.779 3.472 1.00 1.03 H new ATOM 0 HD22 LEU A 43 -8.591 6.092 2.701 1.00 1.03 H new ATOM 0 HD23 LEU A 43 -7.810 7.359 3.676 1.00 1.03 H new ATOM 680 N TYR A 44 -12.405 8.046 5.673 1.00 0.50 N ATOM 681 CA TYR A 44 -13.836 8.273 5.838 1.00 0.53 C ATOM 682 C TYR A 44 -14.602 6.952 5.764 1.00 0.48 C ATOM 683 O TYR A 44 -14.078 5.955 5.266 1.00 0.48 O ATOM 684 CB TYR A 44 -14.342 9.235 4.759 1.00 0.60 C ATOM 685 CG TYR A 44 -14.068 10.691 5.066 1.00 0.74 C ATOM 686 CD1 TYR A 44 -12.881 11.294 4.669 1.00 0.91 C ATOM 687 CD2 TYR A 44 -14.999 11.462 5.752 1.00 0.94 C ATOM 688 CE1 TYR A 44 -12.629 12.624 4.948 1.00 1.10 C ATOM 689 CE2 TYR A 44 -14.753 12.793 6.034 1.00 1.14 C ATOM 690 CZ TYR A 44 -13.568 13.368 5.629 1.00 1.16 C ATOM 691 OH TYR A 44 -13.321 14.693 5.909 1.00 1.41 O ATOM 0 H TYR A 44 -12.022 8.398 4.796 1.00 0.50 H new ATOM 0 HA TYR A 44 -14.006 8.717 6.819 1.00 0.53 H new ATOM 0 HB2 TYR A 44 -13.874 8.979 3.808 1.00 0.60 H new ATOM 0 HB3 TYR A 44 -15.416 9.095 4.634 1.00 0.60 H new ATOM 0 HD1 TYR A 44 -12.143 10.714 4.134 1.00 0.91 H new ATOM 0 HD2 TYR A 44 -15.929 11.014 6.070 1.00 0.94 H new ATOM 0 HE1 TYR A 44 -11.701 13.078 4.634 1.00 1.10 H new ATOM 0 HE2 TYR A 44 -15.486 13.379 6.569 1.00 1.14 H new ATOM 0 HH TYR A 44 -14.084 15.073 6.393 1.00 1.41 H new ATOM 701 N PRO A 45 -15.855 6.923 6.259 1.00 0.62 N ATOM 702 CA PRO A 45 -16.682 5.711 6.236 1.00 0.65 C ATOM 703 C PRO A 45 -17.167 5.383 4.831 1.00 0.65 C ATOM 704 O PRO A 45 -17.386 4.221 4.493 1.00 0.70 O ATOM 705 CB PRO A 45 -17.865 6.084 7.130 1.00 0.86 C ATOM 706 CG PRO A 45 -17.989 7.551 6.946 1.00 1.32 C ATOM 707 CD PRO A 45 -16.577 8.059 6.869 1.00 0.87 C ATOM 0 HA PRO A 45 -16.136 4.829 6.569 1.00 0.65 H new ATOM 0 HB2 PRO A 45 -18.775 5.564 6.830 1.00 0.86 H new ATOM 0 HB3 PRO A 45 -17.678 5.825 8.172 1.00 0.86 H new ATOM 0 HG2 PRO A 45 -18.543 7.789 6.038 1.00 1.32 H new ATOM 0 HG3 PRO A 45 -18.527 8.008 7.776 1.00 1.32 H new ATOM 0 HD2 PRO A 45 -16.504 8.960 6.259 1.00 0.87 H new ATOM 0 HD3 PRO A 45 -16.182 8.308 7.854 1.00 0.87 H new ATOM 715 N ASP A 46 -17.339 6.422 4.019 1.00 0.67 N ATOM 716 CA ASP A 46 -17.795 6.253 2.645 1.00 0.74 C ATOM 717 C ASP A 46 -16.772 5.470 1.833 1.00 0.69 C ATOM 718 O ASP A 46 -17.106 4.855 0.822 1.00 0.76 O ATOM 719 CB ASP A 46 -18.047 7.615 1.997 1.00 0.89 C ATOM 720 CG ASP A 46 -19.119 8.407 2.716 1.00 1.26 C ATOM 721 OD1 ASP A 46 -20.308 8.249 2.369 1.00 1.77 O ATOM 722 OD2 ASP A 46 -18.770 9.187 3.628 1.00 2.01 O ATOM 0 H ASP A 46 -17.169 7.390 4.290 1.00 0.67 H new ATOM 0 HA ASP A 46 -18.729 5.692 2.661 1.00 0.74 H new ATOM 0 HB2 ASP A 46 -17.120 8.188 1.989 1.00 0.89 H new ATOM 0 HB3 ASP A 46 -18.341 7.471 0.957 1.00 0.89 H new ATOM 727 N GLN A 47 -15.521 5.501 2.284 1.00 0.63 N ATOM 728 CA GLN A 47 -14.447 4.790 1.603 1.00 0.68 C ATOM 729 C GLN A 47 -14.501 3.301 1.929 1.00 0.61 C ATOM 730 O GLN A 47 -14.489 2.459 1.032 1.00 0.65 O ATOM 731 CB GLN A 47 -13.087 5.368 2.003 1.00 0.75 C ATOM 732 CG GLN A 47 -13.064 6.887 2.058 1.00 0.78 C ATOM 733 CD GLN A 47 -11.885 7.479 1.311 1.00 1.21 C ATOM 734 OE1 GLN A 47 -10.741 7.378 1.753 1.00 1.94 O ATOM 735 NE2 GLN A 47 -12.160 8.104 0.171 1.00 1.56 N ATOM 0 H GLN A 47 -15.228 6.011 3.117 1.00 0.63 H new ATOM 0 HA GLN A 47 -14.579 4.916 0.528 1.00 0.68 H new ATOM 0 HB2 GLN A 47 -12.807 4.973 2.980 1.00 0.75 H new ATOM 0 HB3 GLN A 47 -12.334 5.027 1.293 1.00 0.75 H new ATOM 0 HG2 GLN A 47 -13.990 7.276 1.635 1.00 0.78 H new ATOM 0 HG3 GLN A 47 -13.029 7.209 3.099 1.00 0.78 H new ATOM 0 HE21 GLN A 47 -13.124 8.164 -0.158 1.00 1.56 H new ATOM 0 HE22 GLN A 47 -11.408 8.524 -0.375 1.00 1.56 H new ATOM 744 N VAL A 48 -14.563 2.985 3.220 1.00 0.57 N ATOM 745 CA VAL A 48 -14.626 1.597 3.664 1.00 0.57 C ATOM 746 C VAL A 48 -15.904 0.931 3.172 1.00 0.55 C ATOM 747 O VAL A 48 -15.880 -0.198 2.682 1.00 0.51 O ATOM 748 CB VAL A 48 -14.568 1.493 5.201 1.00 0.61 C ATOM 749 CG1 VAL A 48 -14.367 0.048 5.631 1.00 0.88 C ATOM 750 CG2 VAL A 48 -13.465 2.380 5.757 1.00 0.75 C ATOM 0 H VAL A 48 -14.571 3.671 3.975 1.00 0.57 H new ATOM 0 HA VAL A 48 -13.760 1.087 3.242 1.00 0.57 H new ATOM 0 HB VAL A 48 -15.519 1.840 5.605 1.00 0.61 H new ATOM 0 HG11 VAL A 48 -14.328 -0.006 6.719 1.00 0.88 H new ATOM 0 HG12 VAL A 48 -15.196 -0.559 5.267 1.00 0.88 H new ATOM 0 HG13 VAL A 48 -13.432 -0.328 5.216 1.00 0.88 H new ATOM 0 HG21 VAL A 48 -13.440 2.292 6.843 1.00 0.75 H new ATOM 0 HG22 VAL A 48 -12.505 2.068 5.346 1.00 0.75 H new ATOM 0 HG23 VAL A 48 -13.658 3.417 5.481 1.00 0.75 H new ATOM 760 N GLU A 49 -17.019 1.641 3.306 1.00 0.60 N ATOM 761 CA GLU A 49 -18.314 1.130 2.874 1.00 0.63 C ATOM 762 C GLU A 49 -18.309 0.846 1.377 1.00 0.57 C ATOM 763 O GLU A 49 -18.783 -0.200 0.932 1.00 0.57 O ATOM 764 CB GLU A 49 -19.419 2.134 3.211 1.00 0.73 C ATOM 765 CG GLU A 49 -20.759 1.485 3.514 1.00 0.87 C ATOM 766 CD GLU A 49 -21.852 1.934 2.564 1.00 1.55 C ATOM 767 OE1 GLU A 49 -22.113 3.153 2.493 1.00 1.73 O ATOM 768 OE2 GLU A 49 -22.446 1.066 1.890 1.00 2.44 O ATOM 0 H GLU A 49 -17.051 2.576 3.712 1.00 0.60 H new ATOM 0 HA GLU A 49 -18.507 0.197 3.404 1.00 0.63 H new ATOM 0 HB2 GLU A 49 -19.109 2.727 4.071 1.00 0.73 H new ATOM 0 HB3 GLU A 49 -19.539 2.823 2.375 1.00 0.73 H new ATOM 0 HG2 GLU A 49 -20.655 0.401 3.456 1.00 0.87 H new ATOM 0 HG3 GLU A 49 -21.051 1.723 4.537 1.00 0.87 H new ATOM 775 N GLN A 50 -17.773 1.786 0.605 1.00 0.56 N ATOM 776 CA GLN A 50 -17.703 1.635 -0.846 1.00 0.55 C ATOM 777 C GLN A 50 -16.913 0.386 -1.231 1.00 0.48 C ATOM 778 O GLN A 50 -17.260 -0.308 -2.186 1.00 0.56 O ATOM 779 CB GLN A 50 -17.064 2.871 -1.481 1.00 0.59 C ATOM 780 CG GLN A 50 -17.264 2.956 -2.986 1.00 0.91 C ATOM 781 CD GLN A 50 -16.846 4.298 -3.554 1.00 1.33 C ATOM 782 OE1 GLN A 50 -17.666 5.204 -3.704 1.00 2.12 O ATOM 783 NE2 GLN A 50 -15.564 4.432 -3.874 1.00 1.46 N ATOM 0 H GLN A 50 -17.381 2.659 0.958 1.00 0.56 H new ATOM 0 HA GLN A 50 -18.721 1.528 -1.220 1.00 0.55 H new ATOM 0 HB2 GLN A 50 -17.482 3.764 -1.017 1.00 0.59 H new ATOM 0 HB3 GLN A 50 -15.996 2.869 -1.265 1.00 0.59 H new ATOM 0 HG2 GLN A 50 -16.690 2.166 -3.470 1.00 0.91 H new ATOM 0 HG3 GLN A 50 -18.313 2.777 -3.220 1.00 0.91 H new ATOM 0 HE21 GLN A 50 -14.919 3.654 -3.733 1.00 1.46 H new ATOM 0 HE22 GLN A 50 -15.224 5.312 -4.261 1.00 1.46 H new ATOM 792 N ILE A 51 -15.850 0.105 -0.481 1.00 0.40 N ATOM 793 CA ILE A 51 -15.013 -1.060 -0.748 1.00 0.38 C ATOM 794 C ILE A 51 -15.757 -2.357 -0.439 1.00 0.41 C ATOM 795 O ILE A 51 -15.902 -3.220 -1.306 1.00 0.47 O ATOM 796 CB ILE A 51 -13.706 -1.018 0.073 1.00 0.35 C ATOM 797 CG1 ILE A 51 -12.887 0.219 -0.296 1.00 0.39 C ATOM 798 CG2 ILE A 51 -12.889 -2.283 -0.152 1.00 0.38 C ATOM 799 CD1 ILE A 51 -11.930 0.658 0.791 1.00 0.42 C ATOM 0 H ILE A 51 -15.549 0.668 0.315 1.00 0.40 H new ATOM 0 HA ILE A 51 -14.765 -1.032 -1.809 1.00 0.38 H new ATOM 0 HB ILE A 51 -13.965 -0.962 1.130 1.00 0.35 H new ATOM 0 HG12 ILE A 51 -12.322 0.012 -1.205 1.00 0.39 H new ATOM 0 HG13 ILE A 51 -13.567 1.040 -0.523 1.00 0.39 H new ATOM 0 HG21 ILE A 51 -11.972 -2.233 0.435 1.00 0.38 H new ATOM 0 HG22 ILE A 51 -13.471 -3.152 0.156 1.00 0.38 H new ATOM 0 HG23 ILE A 51 -12.638 -2.371 -1.209 1.00 0.38 H new ATOM 0 HD11 ILE A 51 -11.383 1.541 0.459 1.00 0.42 H new ATOM 0 HD12 ILE A 51 -12.491 0.897 1.695 1.00 0.42 H new ATOM 0 HD13 ILE A 51 -11.226 -0.147 1.003 1.00 0.42 H new ATOM 811 N SER A 52 -16.221 -2.489 0.801 1.00 0.43 N ATOM 812 CA SER A 52 -16.948 -3.681 1.227 1.00 0.50 C ATOM 813 C SER A 52 -18.119 -3.972 0.293 1.00 0.52 C ATOM 814 O SER A 52 -18.442 -5.130 0.029 1.00 0.59 O ATOM 815 CB SER A 52 -17.456 -3.508 2.660 1.00 0.57 C ATOM 816 OG SER A 52 -18.641 -4.255 2.876 1.00 1.42 O ATOM 0 H SER A 52 -16.106 -1.784 1.529 1.00 0.43 H new ATOM 0 HA SER A 52 -16.260 -4.526 1.190 1.00 0.50 H new ATOM 0 HB2 SER A 52 -16.687 -3.829 3.363 1.00 0.57 H new ATOM 0 HB3 SER A 52 -17.647 -2.453 2.856 1.00 0.57 H new ATOM 0 HG SER A 52 -18.944 -4.128 3.799 1.00 1.42 H new ATOM 822 N SER A 53 -18.750 -2.913 -0.201 1.00 0.54 N ATOM 823 CA SER A 53 -19.886 -3.048 -1.106 1.00 0.60 C ATOM 824 C SER A 53 -19.502 -3.835 -2.356 1.00 0.63 C ATOM 825 O SER A 53 -20.085 -4.878 -2.646 1.00 0.70 O ATOM 826 CB SER A 53 -20.416 -1.670 -1.501 1.00 0.68 C ATOM 827 OG SER A 53 -21.398 -1.772 -2.517 1.00 0.93 O ATOM 0 H SER A 53 -18.493 -1.949 0.011 1.00 0.54 H new ATOM 0 HA SER A 53 -20.669 -3.596 -0.582 1.00 0.60 H new ATOM 0 HB2 SER A 53 -20.842 -1.177 -0.627 1.00 0.68 H new ATOM 0 HB3 SER A 53 -19.592 -1.046 -1.849 1.00 0.68 H new ATOM 0 HG SER A 53 -21.722 -0.877 -2.750 1.00 0.93 H new ATOM 833 N GLN A 54 -18.517 -3.328 -3.089 1.00 0.67 N ATOM 834 CA GLN A 54 -18.056 -3.979 -4.310 1.00 0.80 C ATOM 835 C GLN A 54 -17.510 -5.375 -4.020 1.00 0.81 C ATOM 836 O GLN A 54 -17.640 -6.285 -4.839 1.00 0.97 O ATOM 837 CB GLN A 54 -16.978 -3.131 -4.986 1.00 0.94 C ATOM 838 CG GLN A 54 -17.497 -1.818 -5.546 1.00 1.35 C ATOM 839 CD GLN A 54 -17.346 -1.729 -7.053 1.00 1.75 C ATOM 840 OE1 GLN A 54 -16.682 -0.830 -7.570 1.00 2.48 O ATOM 841 NE2 GLN A 54 -17.965 -2.664 -7.765 1.00 2.07 N ATOM 0 H GLN A 54 -18.022 -2.467 -2.858 1.00 0.67 H new ATOM 0 HA GLN A 54 -18.910 -4.078 -4.980 1.00 0.80 H new ATOM 0 HB2 GLN A 54 -16.188 -2.921 -4.265 1.00 0.94 H new ATOM 0 HB3 GLN A 54 -16.528 -3.708 -5.794 1.00 0.94 H new ATOM 0 HG2 GLN A 54 -18.548 -1.705 -5.282 1.00 1.35 H new ATOM 0 HG3 GLN A 54 -16.961 -0.991 -5.081 1.00 1.35 H new ATOM 0 HE21 GLN A 54 -18.504 -3.390 -7.294 1.00 2.07 H new ATOM 0 HE22 GLN A 54 -17.901 -2.656 -8.783 1.00 2.07 H new ATOM 850 N LYS A 55 -16.898 -5.533 -2.851 1.00 0.68 N ATOM 851 CA LYS A 55 -16.323 -6.815 -2.453 1.00 0.73 C ATOM 852 C LYS A 55 -17.388 -7.907 -2.385 1.00 0.86 C ATOM 853 O LYS A 55 -17.084 -9.089 -2.545 1.00 1.12 O ATOM 854 CB LYS A 55 -15.627 -6.682 -1.096 1.00 0.65 C ATOM 855 CG LYS A 55 -14.722 -7.857 -0.758 1.00 0.74 C ATOM 856 CD LYS A 55 -14.756 -8.179 0.729 1.00 0.76 C ATOM 857 CE LYS A 55 -16.023 -8.929 1.108 1.00 1.36 C ATOM 858 NZ LYS A 55 -15.722 -10.216 1.793 1.00 1.77 N ATOM 0 H LYS A 55 -16.787 -4.789 -2.162 1.00 0.68 H new ATOM 0 HA LYS A 55 -15.592 -7.102 -3.209 1.00 0.73 H new ATOM 0 HB2 LYS A 55 -15.037 -5.766 -1.088 1.00 0.65 H new ATOM 0 HB3 LYS A 55 -16.383 -6.581 -0.318 1.00 0.65 H new ATOM 0 HG2 LYS A 55 -15.033 -8.733 -1.328 1.00 0.74 H new ATOM 0 HG3 LYS A 55 -13.700 -7.628 -1.058 1.00 0.74 H new ATOM 0 HD2 LYS A 55 -13.885 -8.778 0.993 1.00 0.76 H new ATOM 0 HD3 LYS A 55 -14.693 -7.255 1.304 1.00 0.76 H new ATOM 0 HE2 LYS A 55 -16.633 -8.304 1.760 1.00 1.36 H new ATOM 0 HE3 LYS A 55 -16.612 -9.124 0.211 1.00 1.36 H new ATOM 0 HZ1 LYS A 55 -16.612 -10.697 2.035 1.00 1.77 H new ATOM 0 HZ2 LYS A 55 -15.161 -10.823 1.161 1.00 1.77 H new ATOM 0 HZ3 LYS A 55 -15.182 -10.029 2.662 1.00 1.77 H new ATOM 872 N GLN A 56 -18.634 -7.507 -2.145 1.00 0.79 N ATOM 873 CA GLN A 56 -19.741 -8.457 -2.051 1.00 0.97 C ATOM 874 C GLN A 56 -19.981 -9.182 -3.379 1.00 1.12 C ATOM 875 O GLN A 56 -20.912 -9.981 -3.495 1.00 1.37 O ATOM 876 CB GLN A 56 -21.019 -7.745 -1.583 1.00 0.96 C ATOM 877 CG GLN A 56 -21.923 -7.267 -2.711 1.00 1.58 C ATOM 878 CD GLN A 56 -23.166 -6.565 -2.203 1.00 2.14 C ATOM 879 OE1 GLN A 56 -24.290 -6.966 -2.508 1.00 2.41 O ATOM 880 NE2 GLN A 56 -22.972 -5.508 -1.421 1.00 3.02 N ATOM 0 H GLN A 56 -18.903 -6.532 -2.012 1.00 0.79 H new ATOM 0 HA GLN A 56 -19.468 -9.211 -1.313 1.00 0.97 H new ATOM 0 HB2 GLN A 56 -21.584 -8.423 -0.943 1.00 0.96 H new ATOM 0 HB3 GLN A 56 -20.739 -6.888 -0.970 1.00 0.96 H new ATOM 0 HG2 GLN A 56 -21.365 -6.589 -3.356 1.00 1.58 H new ATOM 0 HG3 GLN A 56 -22.216 -8.120 -3.323 1.00 1.58 H new ATOM 0 HE21 GLN A 56 -22.024 -5.209 -1.193 1.00 3.02 H new ATOM 0 HE22 GLN A 56 -23.771 -4.995 -1.049 1.00 3.02 H new ATOM 944 N SER A 60 -11.469 -7.923 -4.597 1.00 0.87 N ATOM 945 CA SER A 60 -10.455 -7.774 -3.561 1.00 0.54 C ATOM 946 C SER A 60 -10.592 -6.426 -2.859 1.00 0.42 C ATOM 947 O SER A 60 -10.524 -5.375 -3.497 1.00 0.40 O ATOM 948 CB SER A 60 -9.056 -7.907 -4.163 1.00 0.77 C ATOM 949 OG SER A 60 -8.663 -9.267 -4.245 1.00 1.51 O ATOM 0 HA SER A 60 -10.603 -8.565 -2.826 1.00 0.54 H new ATOM 0 HB2 SER A 60 -9.040 -7.460 -5.157 1.00 0.77 H new ATOM 0 HB3 SER A 60 -8.341 -7.355 -3.554 1.00 0.77 H new ATOM 0 HG SER A 60 -7.766 -9.325 -4.635 1.00 1.51 H new ATOM 955 N ALA A 61 -10.787 -6.465 -1.545 1.00 0.38 N ATOM 956 CA ALA A 61 -10.937 -5.248 -0.755 1.00 0.33 C ATOM 957 C ALA A 61 -9.692 -4.372 -0.853 1.00 0.29 C ATOM 958 O ALA A 61 -9.788 -3.149 -0.950 1.00 0.27 O ATOM 959 CB ALA A 61 -11.229 -5.595 0.696 1.00 0.39 C ATOM 0 H ALA A 61 -10.845 -7.328 -1.004 1.00 0.38 H new ATOM 0 HA ALA A 61 -11.778 -4.683 -1.158 1.00 0.33 H new ATOM 0 HB1 ALA A 61 -11.339 -4.678 1.275 1.00 0.39 H new ATOM 0 HB2 ALA A 61 -12.152 -6.173 0.753 1.00 0.39 H new ATOM 0 HB3 ALA A 61 -10.406 -6.184 1.102 1.00 0.39 H new ATOM 965 N SER A 62 -8.525 -5.007 -0.822 1.00 0.33 N ATOM 966 CA SER A 62 -7.258 -4.288 -0.908 1.00 0.34 C ATOM 967 C SER A 62 -7.108 -3.616 -2.269 1.00 0.31 C ATOM 968 O SER A 62 -6.553 -2.523 -2.372 1.00 0.31 O ATOM 969 CB SER A 62 -6.089 -5.241 -0.662 1.00 0.42 C ATOM 970 OG SER A 62 -6.539 -6.473 -0.123 1.00 0.66 O ATOM 0 H SER A 62 -8.430 -6.019 -0.738 1.00 0.33 H new ATOM 0 HA SER A 62 -7.252 -3.515 -0.139 1.00 0.34 H new ATOM 0 HB2 SER A 62 -5.560 -5.422 -1.598 1.00 0.42 H new ATOM 0 HB3 SER A 62 -5.377 -4.779 0.023 1.00 0.42 H new ATOM 0 HG SER A 62 -6.077 -7.213 -0.569 1.00 0.66 H new ATOM 976 N ASN A 63 -7.601 -4.282 -3.310 1.00 0.32 N ATOM 977 CA ASN A 63 -7.524 -3.748 -4.665 1.00 0.32 C ATOM 978 C ASN A 63 -8.271 -2.421 -4.765 1.00 0.31 C ATOM 979 O ASN A 63 -7.718 -1.419 -5.222 1.00 0.33 O ATOM 980 CB ASN A 63 -8.096 -4.758 -5.666 1.00 0.35 C ATOM 981 CG ASN A 63 -8.849 -4.097 -6.803 1.00 0.92 C ATOM 982 OD1 ASN A 63 -8.251 -3.648 -7.781 1.00 1.40 O ATOM 983 ND2 ASN A 63 -10.170 -4.032 -6.680 1.00 1.79 N ATOM 0 H ASN A 63 -8.057 -5.191 -3.240 1.00 0.32 H new ATOM 0 HA ASN A 63 -6.476 -3.570 -4.906 1.00 0.32 H new ATOM 0 HB2 ASN A 63 -7.283 -5.357 -6.075 1.00 0.35 H new ATOM 0 HB3 ASN A 63 -8.764 -5.442 -5.143 1.00 0.35 H new ATOM 0 HD21 ASN A 63 -10.730 -3.597 -7.413 1.00 1.79 H new ATOM 0 HD22 ASN A 63 -10.625 -4.417 -5.852 1.00 1.79 H new ATOM 990 N GLU A 64 -9.529 -2.421 -4.335 1.00 0.31 N ATOM 991 CA GLU A 64 -10.350 -1.216 -4.371 1.00 0.33 C ATOM 992 C GLU A 64 -9.779 -0.148 -3.442 1.00 0.31 C ATOM 993 O GLU A 64 -9.788 1.040 -3.765 1.00 0.34 O ATOM 994 CB GLU A 64 -11.789 -1.541 -3.969 1.00 0.37 C ATOM 995 CG GLU A 64 -12.707 -1.805 -5.152 1.00 0.87 C ATOM 996 CD GLU A 64 -13.010 -0.549 -5.946 1.00 1.10 C ATOM 997 OE1 GLU A 64 -13.661 0.362 -5.392 1.00 1.72 O ATOM 998 OE2 GLU A 64 -12.598 -0.478 -7.123 1.00 1.66 O ATOM 0 H GLU A 64 -10.002 -3.242 -3.958 1.00 0.31 H new ATOM 0 HA GLU A 64 -10.345 -0.830 -5.390 1.00 0.33 H new ATOM 0 HB2 GLU A 64 -11.787 -2.416 -3.319 1.00 0.37 H new ATOM 0 HB3 GLU A 64 -12.191 -0.712 -3.386 1.00 0.37 H new ATOM 0 HG2 GLU A 64 -12.245 -2.543 -5.808 1.00 0.87 H new ATOM 0 HG3 GLU A 64 -13.641 -2.238 -4.793 1.00 0.87 H new ATOM 1005 N PHE A 65 -9.288 -0.585 -2.285 1.00 0.29 N ATOM 1006 CA PHE A 65 -8.710 0.324 -1.302 1.00 0.29 C ATOM 1007 C PHE A 65 -7.552 1.117 -1.903 1.00 0.30 C ATOM 1008 O PHE A 65 -7.454 2.327 -1.715 1.00 0.33 O ATOM 1009 CB PHE A 65 -8.231 -0.458 -0.076 1.00 0.30 C ATOM 1010 CG PHE A 65 -7.384 0.352 0.868 1.00 0.31 C ATOM 1011 CD1 PHE A 65 -7.882 1.510 1.446 1.00 0.41 C ATOM 1012 CD2 PHE A 65 -6.092 -0.044 1.177 1.00 0.35 C ATOM 1013 CE1 PHE A 65 -7.108 2.257 2.313 1.00 0.50 C ATOM 1014 CE2 PHE A 65 -5.313 0.700 2.043 1.00 0.42 C ATOM 1015 CZ PHE A 65 -5.819 1.846 2.614 1.00 0.48 C ATOM 0 H PHE A 65 -9.280 -1.566 -2.006 1.00 0.29 H new ATOM 0 HA PHE A 65 -9.484 1.028 -0.996 1.00 0.29 H new ATOM 0 HB2 PHE A 65 -9.099 -0.837 0.464 1.00 0.30 H new ATOM 0 HB3 PHE A 65 -7.660 -1.324 -0.410 1.00 0.30 H new ATOM 0 HD1 PHE A 65 -8.887 1.832 1.216 1.00 0.41 H new ATOM 0 HD2 PHE A 65 -5.690 -0.944 0.736 1.00 0.35 H new ATOM 0 HE1 PHE A 65 -7.506 3.158 2.755 1.00 0.50 H new ATOM 0 HE2 PHE A 65 -4.307 0.382 2.272 1.00 0.42 H new ATOM 0 HZ PHE A 65 -5.212 2.424 3.296 1.00 0.48 H new ATOM 1025 N LEU A 66 -6.674 0.424 -2.620 1.00 0.32 N ATOM 1026 CA LEU A 66 -5.521 1.063 -3.248 1.00 0.35 C ATOM 1027 C LEU A 66 -5.960 2.066 -4.312 1.00 0.37 C ATOM 1028 O LEU A 66 -5.305 3.086 -4.523 1.00 0.42 O ATOM 1029 CB LEU A 66 -4.607 0.006 -3.874 1.00 0.39 C ATOM 1030 CG LEU A 66 -3.361 -0.352 -3.058 1.00 0.49 C ATOM 1031 CD1 LEU A 66 -2.425 0.843 -2.957 1.00 0.65 C ATOM 1032 CD2 LEU A 66 -3.750 -0.845 -1.671 1.00 0.61 C ATOM 0 H LEU A 66 -6.738 -0.581 -2.781 1.00 0.32 H new ATOM 0 HA LEU A 66 -4.972 1.601 -2.476 1.00 0.35 H new ATOM 0 HB2 LEU A 66 -5.188 -0.902 -4.036 1.00 0.39 H new ATOM 0 HB3 LEU A 66 -4.289 0.360 -4.855 1.00 0.39 H new ATOM 0 HG LEU A 66 -2.836 -1.157 -3.573 1.00 0.49 H new ATOM 0 HD11 LEU A 66 -1.546 0.568 -2.374 1.00 0.65 H new ATOM 0 HD12 LEU A 66 -2.116 1.149 -3.957 1.00 0.65 H new ATOM 0 HD13 LEU A 66 -2.941 1.669 -2.468 1.00 0.65 H new ATOM 0 HD21 LEU A 66 -2.851 -1.094 -1.108 1.00 0.61 H new ATOM 0 HD22 LEU A 66 -4.301 -0.063 -1.148 1.00 0.61 H new ATOM 0 HD23 LEU A 66 -4.378 -1.731 -1.763 1.00 0.61 H new ATOM 1044 N ASN A 67 -7.067 1.766 -4.980 1.00 0.37 N ATOM 1045 CA ASN A 67 -7.591 2.635 -6.028 1.00 0.42 C ATOM 1046 C ASN A 67 -8.021 3.993 -5.472 1.00 0.41 C ATOM 1047 O ASN A 67 -7.819 5.024 -6.113 1.00 0.66 O ATOM 1048 CB ASN A 67 -8.774 1.963 -6.729 1.00 0.47 C ATOM 1049 CG ASN A 67 -8.384 1.357 -8.064 1.00 0.84 C ATOM 1050 OD1 ASN A 67 -8.009 2.068 -8.996 1.00 1.10 O ATOM 1051 ND2 ASN A 67 -8.473 0.035 -8.163 1.00 1.48 N ATOM 0 H ASN A 67 -7.621 0.926 -4.815 1.00 0.37 H new ATOM 0 HA ASN A 67 -6.790 2.804 -6.747 1.00 0.42 H new ATOM 0 HB2 ASN A 67 -9.181 1.184 -6.084 1.00 0.47 H new ATOM 0 HB3 ASN A 67 -9.566 2.696 -6.883 1.00 0.47 H new ATOM 0 HD21 ASN A 67 -8.225 -0.429 -9.037 1.00 1.48 H new ATOM 0 HD22 ASN A 67 -8.789 -0.516 -7.365 1.00 1.48 H new ATOM 1058 N ILE A 68 -8.610 3.987 -4.280 1.00 0.33 N ATOM 1059 CA ILE A 68 -9.080 5.220 -3.652 1.00 0.35 C ATOM 1060 C ILE A 68 -7.977 5.900 -2.843 1.00 0.35 C ATOM 1061 O ILE A 68 -7.730 7.096 -2.996 1.00 0.41 O ATOM 1062 CB ILE A 68 -10.286 4.953 -2.731 1.00 0.40 C ATOM 1063 CG1 ILE A 68 -11.344 4.128 -3.467 1.00 0.43 C ATOM 1064 CG2 ILE A 68 -10.879 6.264 -2.236 1.00 0.46 C ATOM 1065 CD1 ILE A 68 -12.226 3.314 -2.545 1.00 0.52 C ATOM 0 H ILE A 68 -8.774 3.144 -3.729 1.00 0.33 H new ATOM 0 HA ILE A 68 -9.383 5.884 -4.462 1.00 0.35 H new ATOM 0 HB ILE A 68 -9.944 4.384 -1.867 1.00 0.40 H new ATOM 0 HG12 ILE A 68 -11.970 4.798 -4.057 1.00 0.43 H new ATOM 0 HG13 ILE A 68 -10.847 3.457 -4.167 1.00 0.43 H new ATOM 0 HG21 ILE A 68 -11.730 6.056 -1.587 1.00 0.46 H new ATOM 0 HG22 ILE A 68 -10.124 6.817 -1.678 1.00 0.46 H new ATOM 0 HG23 ILE A 68 -11.209 6.859 -3.088 1.00 0.46 H new ATOM 0 HD11 ILE A 68 -12.952 2.755 -3.136 1.00 0.52 H new ATOM 0 HD12 ILE A 68 -11.611 2.619 -1.973 1.00 0.52 H new ATOM 0 HD13 ILE A 68 -12.751 3.981 -1.861 1.00 0.52 H new ATOM 1077 N TRP A 69 -7.317 5.133 -1.984 1.00 0.35 N ATOM 1078 CA TRP A 69 -6.248 5.666 -1.147 1.00 0.38 C ATOM 1079 C TRP A 69 -5.016 6.005 -1.982 1.00 0.45 C ATOM 1080 O TRP A 69 -4.507 7.124 -1.927 1.00 0.62 O ATOM 1081 CB TRP A 69 -5.880 4.658 -0.055 1.00 0.42 C ATOM 1082 CG TRP A 69 -4.778 5.129 0.844 1.00 0.43 C ATOM 1083 CD1 TRP A 69 -4.823 6.178 1.717 1.00 0.45 C ATOM 1084 CD2 TRP A 69 -3.465 4.567 0.957 1.00 0.48 C ATOM 1085 NE1 TRP A 69 -3.618 6.302 2.367 1.00 0.48 N ATOM 1086 CE2 TRP A 69 -2.769 5.325 1.917 1.00 0.50 C ATOM 1087 CE3 TRP A 69 -2.812 3.496 0.341 1.00 0.55 C ATOM 1088 CZ2 TRP A 69 -1.452 5.045 2.274 1.00 0.57 C ATOM 1089 CZ3 TRP A 69 -1.505 3.220 0.696 1.00 0.62 C ATOM 1090 CH2 TRP A 69 -0.837 3.991 1.656 1.00 0.63 C ATOM 0 H TRP A 69 -7.503 4.139 -1.848 1.00 0.35 H new ATOM 0 HA TRP A 69 -6.608 6.583 -0.681 1.00 0.38 H new ATOM 0 HB2 TRP A 69 -6.764 4.447 0.547 1.00 0.42 H new ATOM 0 HB3 TRP A 69 -5.581 3.720 -0.523 1.00 0.42 H new ATOM 0 HD1 TRP A 69 -5.680 6.817 1.874 1.00 0.45 H new ATOM 0 HE1 TRP A 69 -3.393 7.006 3.070 1.00 0.48 H new ATOM 0 HE3 TRP A 69 -3.319 2.895 -0.399 1.00 0.55 H new ATOM 0 HZ2 TRP A 69 -0.935 5.639 3.013 1.00 0.57 H new ATOM 0 HZ3 TRP A 69 -0.990 2.396 0.225 1.00 0.62 H new ATOM 0 HH2 TRP A 69 0.184 3.749 1.913 1.00 0.63 H new ATOM 1101 N GLY A 70 -4.545 5.033 -2.756 1.00 0.59 N ATOM 1102 CA GLY A 70 -3.379 5.250 -3.590 1.00 0.74 C ATOM 1103 C GLY A 70 -3.744 5.704 -4.990 1.00 0.86 C ATOM 1104 O GLY A 70 -3.629 4.939 -5.948 1.00 1.08 O ATOM 0 H GLY A 70 -4.950 4.099 -2.820 1.00 0.59 H new ATOM 0 HA2 GLY A 70 -2.737 5.998 -3.125 1.00 0.74 H new ATOM 0 HA3 GLY A 70 -2.802 4.327 -3.649 1.00 0.74 H new ATOM 1108 N GLY A 71 -4.186 6.953 -5.108 1.00 0.96 N ATOM 1109 CA GLY A 71 -4.564 7.488 -6.403 1.00 1.16 C ATOM 1110 C GLY A 71 -4.913 8.962 -6.344 1.00 1.26 C ATOM 1111 O GLY A 71 -4.123 9.811 -6.757 1.00 1.54 O ATOM 0 H GLY A 71 -4.289 7.604 -4.329 1.00 0.96 H new ATOM 0 HA2 GLY A 71 -3.745 7.340 -7.107 1.00 1.16 H new ATOM 0 HA3 GLY A 71 -5.419 6.931 -6.787 1.00 1.16 H new ATOM 1115 N GLN A 72 -6.101 9.267 -5.829 1.00 1.15 N ATOM 1116 CA GLN A 72 -6.553 10.649 -5.717 1.00 1.31 C ATOM 1117 C GLN A 72 -5.724 11.413 -4.689 1.00 1.31 C ATOM 1118 O GLN A 72 -5.567 12.630 -4.785 1.00 1.64 O ATOM 1119 CB GLN A 72 -8.033 10.696 -5.336 1.00 1.35 C ATOM 1120 CG GLN A 72 -8.357 9.904 -4.085 1.00 1.21 C ATOM 1121 CD GLN A 72 -9.602 10.405 -3.380 1.00 1.42 C ATOM 1122 OE1 GLN A 72 -10.449 9.619 -2.957 1.00 1.84 O ATOM 1123 NE2 GLN A 72 -9.720 11.722 -3.250 1.00 1.99 N ATOM 0 H GLN A 72 -6.767 8.576 -5.483 1.00 1.15 H new ATOM 0 HA GLN A 72 -6.421 11.127 -6.688 1.00 1.31 H new ATOM 0 HB2 GLN A 72 -8.330 11.734 -5.187 1.00 1.35 H new ATOM 0 HB3 GLN A 72 -8.627 10.311 -6.165 1.00 1.35 H new ATOM 0 HG2 GLN A 72 -8.491 8.855 -4.349 1.00 1.21 H new ATOM 0 HG3 GLN A 72 -7.511 9.954 -3.399 1.00 1.21 H new ATOM 0 HE21 GLN A 72 -8.994 12.338 -3.616 1.00 1.99 H new ATOM 0 HE22 GLN A 72 -10.537 12.117 -2.785 1.00 1.99 H new ATOM 1132 N TYR A 73 -5.196 10.690 -3.707 1.00 1.08 N ATOM 1133 CA TYR A 73 -4.381 11.299 -2.663 1.00 1.16 C ATOM 1134 C TYR A 73 -2.946 11.502 -3.141 1.00 1.24 C ATOM 1135 O TYR A 73 -2.257 12.418 -2.691 1.00 1.49 O ATOM 1136 CB TYR A 73 -4.391 10.429 -1.404 1.00 1.13 C ATOM 1137 CG TYR A 73 -5.682 10.510 -0.619 1.00 1.13 C ATOM 1138 CD1 TYR A 73 -6.106 11.710 -0.060 1.00 1.46 C ATOM 1139 CD2 TYR A 73 -6.476 9.384 -0.436 1.00 0.90 C ATOM 1140 CE1 TYR A 73 -7.285 11.785 0.658 1.00 1.53 C ATOM 1141 CE2 TYR A 73 -7.656 9.452 0.279 1.00 0.97 C ATOM 1142 CZ TYR A 73 -8.056 10.653 0.824 1.00 1.27 C ATOM 1143 OH TYR A 73 -9.230 10.724 1.538 1.00 1.38 O ATOM 0 H TYR A 73 -5.318 9.682 -3.613 1.00 1.08 H new ATOM 0 HA TYR A 73 -4.809 12.273 -2.427 1.00 1.16 H new ATOM 0 HB2 TYR A 73 -4.213 9.392 -1.688 1.00 1.13 H new ATOM 0 HB3 TYR A 73 -3.565 10.729 -0.759 1.00 1.13 H new ATOM 0 HD1 TYR A 73 -5.505 12.598 -0.189 1.00 1.46 H new ATOM 0 HD2 TYR A 73 -6.165 8.440 -0.860 1.00 0.90 H new ATOM 0 HE1 TYR A 73 -7.601 12.725 1.087 1.00 1.53 H new ATOM 0 HE2 TYR A 73 -8.262 8.568 0.410 1.00 0.97 H new ATOM 0 HH TYR A 73 -9.653 9.840 1.560 1.00 1.38 H new ATOM 1153 N ASN A 74 -2.506 10.642 -4.058 1.00 1.23 N ATOM 1154 CA ASN A 74 -1.153 10.722 -4.600 1.00 1.34 C ATOM 1155 C ASN A 74 -0.117 10.704 -3.479 1.00 0.95 C ATOM 1156 O ASN A 74 0.726 11.595 -3.381 1.00 1.38 O ATOM 1157 CB ASN A 74 -0.993 11.990 -5.443 1.00 1.91 C ATOM 1158 CG ASN A 74 0.172 11.900 -6.410 1.00 2.53 C ATOM 1159 OD1 ASN A 74 0.587 10.811 -6.802 1.00 3.01 O ATOM 1160 ND2 ASN A 74 0.708 13.053 -6.797 1.00 3.10 N ATOM 0 H ASN A 74 -3.068 9.882 -4.441 1.00 1.23 H new ATOM 0 HA ASN A 74 -0.989 9.851 -5.235 1.00 1.34 H new ATOM 0 HB2 ASN A 74 -1.912 12.170 -6.001 1.00 1.91 H new ATOM 0 HB3 ASN A 74 -0.848 12.845 -4.783 1.00 1.91 H new ATOM 0 HD21 ASN A 74 1.496 13.057 -7.445 1.00 3.10 H new ATOM 0 HD22 ASN A 74 0.331 13.934 -6.446 1.00 3.10 H new ATOM 1167 N HIS A 75 -0.189 9.679 -2.634 1.00 0.64 N ATOM 1168 CA HIS A 75 0.735 9.541 -1.518 1.00 0.65 C ATOM 1169 C HIS A 75 2.092 9.031 -1.986 1.00 0.56 C ATOM 1170 O HIS A 75 2.308 8.811 -3.177 1.00 1.01 O ATOM 1171 CB HIS A 75 0.154 8.588 -0.476 1.00 1.06 C ATOM 1172 CG HIS A 75 -0.430 9.283 0.715 1.00 1.69 C ATOM 1173 ND1 HIS A 75 -1.775 9.259 1.016 1.00 2.23 N ATOM 1174 CD2 HIS A 75 0.158 10.027 1.683 1.00 2.43 C ATOM 1175 CE1 HIS A 75 -1.990 9.959 2.117 1.00 2.72 C ATOM 1176 NE2 HIS A 75 -0.833 10.434 2.540 1.00 2.80 N ATOM 0 H HIS A 75 -0.880 8.932 -2.703 1.00 0.64 H new ATOM 0 HA HIS A 75 0.877 10.525 -1.072 1.00 0.65 H new ATOM 0 HB2 HIS A 75 -0.618 7.978 -0.945 1.00 1.06 H new ATOM 0 HB3 HIS A 75 0.937 7.908 -0.141 1.00 1.06 H new ATOM 0 HD2 HIS A 75 1.210 10.257 1.765 1.00 2.43 H new ATOM 0 HE1 HIS A 75 -2.948 10.115 2.590 1.00 2.72 H new ATOM 0 HE2 HIS A 75 -0.698 11.011 3.370 1.00 2.80 H new ATOM 1185 N THR A 76 3.002 8.845 -1.038 1.00 0.64 N ATOM 1186 CA THR A 76 4.344 8.361 -1.345 1.00 0.64 C ATOM 1187 C THR A 76 4.431 6.845 -1.215 1.00 0.51 C ATOM 1188 O THR A 76 3.735 6.242 -0.397 1.00 0.43 O ATOM 1189 CB THR A 76 5.397 9.002 -0.422 1.00 0.89 C ATOM 1190 OG1 THR A 76 4.797 9.374 0.823 1.00 1.17 O ATOM 1191 CG2 THR A 76 6.017 10.226 -1.078 1.00 1.07 C ATOM 0 H THR A 76 2.835 9.022 -0.047 1.00 0.64 H new ATOM 0 HA THR A 76 4.550 8.646 -2.377 1.00 0.64 H new ATOM 0 HB THR A 76 6.183 8.269 -0.240 1.00 0.89 H new ATOM 0 HG1 THR A 76 4.430 8.577 1.260 1.00 1.17 H new ATOM 0 HG21 THR A 76 6.758 10.662 -0.408 1.00 1.07 H new ATOM 0 HG22 THR A 76 6.499 9.934 -2.011 1.00 1.07 H new ATOM 0 HG23 THR A 76 5.239 10.961 -1.286 1.00 1.07 H new ATOM 1199 N VAL A 77 5.288 6.234 -2.028 1.00 0.53 N ATOM 1200 CA VAL A 77 5.471 4.787 -1.997 1.00 0.49 C ATOM 1201 C VAL A 77 6.058 4.339 -0.663 1.00 0.40 C ATOM 1202 O VAL A 77 5.843 3.207 -0.229 1.00 0.39 O ATOM 1203 CB VAL A 77 6.396 4.308 -3.134 1.00 0.61 C ATOM 1204 CG1 VAL A 77 5.678 4.372 -4.472 1.00 1.22 C ATOM 1205 CG2 VAL A 77 7.676 5.130 -3.166 1.00 1.25 C ATOM 0 H VAL A 77 5.866 6.718 -2.715 1.00 0.53 H new ATOM 0 HA VAL A 77 4.485 4.342 -2.130 1.00 0.49 H new ATOM 0 HB VAL A 77 6.665 3.269 -2.943 1.00 0.61 H new ATOM 0 HG11 VAL A 77 6.348 4.030 -5.261 1.00 1.22 H new ATOM 0 HG12 VAL A 77 4.796 3.733 -4.442 1.00 1.22 H new ATOM 0 HG13 VAL A 77 5.375 5.399 -4.673 1.00 1.22 H new ATOM 0 HG21 VAL A 77 8.315 4.777 -3.975 1.00 1.25 H new ATOM 0 HG22 VAL A 77 7.431 6.179 -3.329 1.00 1.25 H new ATOM 0 HG23 VAL A 77 8.200 5.024 -2.216 1.00 1.25 H new ATOM 1215 N GLN A 78 6.800 5.235 -0.020 1.00 0.42 N ATOM 1216 CA GLN A 78 7.420 4.934 1.266 1.00 0.42 C ATOM 1217 C GLN A 78 6.366 4.568 2.306 1.00 0.37 C ATOM 1218 O GLN A 78 6.546 3.629 3.082 1.00 0.35 O ATOM 1219 CB GLN A 78 8.242 6.129 1.751 1.00 0.54 C ATOM 1220 CG GLN A 78 9.504 6.368 0.941 1.00 1.05 C ATOM 1221 CD GLN A 78 10.667 6.832 1.796 1.00 1.49 C ATOM 1222 OE1 GLN A 78 11.380 6.021 2.387 1.00 2.24 O ATOM 1223 NE2 GLN A 78 10.865 8.143 1.865 1.00 1.87 N ATOM 0 H GLN A 78 6.987 6.175 -0.368 1.00 0.42 H new ATOM 0 HA GLN A 78 8.082 4.078 1.131 1.00 0.42 H new ATOM 0 HB2 GLN A 78 7.622 7.025 1.714 1.00 0.54 H new ATOM 0 HB3 GLN A 78 8.514 5.972 2.795 1.00 0.54 H new ATOM 0 HG2 GLN A 78 9.781 5.448 0.426 1.00 1.05 H new ATOM 0 HG3 GLN A 78 9.302 7.114 0.173 1.00 1.05 H new ATOM 0 HE21 GLN A 78 10.249 8.779 1.359 1.00 1.87 H new ATOM 0 HE22 GLN A 78 11.633 8.514 2.424 1.00 1.87 H new ATOM 1232 N THR A 79 5.268 5.320 2.319 1.00 0.42 N ATOM 1233 CA THR A 79 4.181 5.072 3.261 1.00 0.45 C ATOM 1234 C THR A 79 3.690 3.632 3.164 1.00 0.39 C ATOM 1235 O THR A 79 3.303 3.028 4.164 1.00 0.40 O ATOM 1236 CB THR A 79 2.995 6.024 3.016 1.00 0.56 C ATOM 1237 OG1 THR A 79 3.475 7.328 2.668 1.00 0.65 O ATOM 1238 CG2 THR A 79 2.112 6.117 4.253 1.00 0.71 C ATOM 0 H THR A 79 5.108 6.105 1.688 1.00 0.42 H new ATOM 0 HA THR A 79 4.580 5.252 4.259 1.00 0.45 H new ATOM 0 HB THR A 79 2.402 5.625 2.193 1.00 0.56 H new ATOM 0 HG1 THR A 79 2.714 7.926 2.512 1.00 0.65 H new ATOM 0 HG21 THR A 79 1.281 6.795 4.057 1.00 0.71 H new ATOM 0 HG22 THR A 79 1.724 5.128 4.498 1.00 0.71 H new ATOM 0 HG23 THR A 79 2.698 6.495 5.091 1.00 0.71 H new ATOM 1246 N LEU A 80 3.711 3.089 1.950 1.00 0.35 N ATOM 1247 CA LEU A 80 3.271 1.719 1.711 1.00 0.34 C ATOM 1248 C LEU A 80 4.123 0.727 2.497 1.00 0.32 C ATOM 1249 O LEU A 80 3.602 -0.195 3.127 1.00 0.34 O ATOM 1250 CB LEU A 80 3.335 1.400 0.214 1.00 0.37 C ATOM 1251 CG LEU A 80 3.006 -0.046 -0.172 1.00 0.42 C ATOM 1252 CD1 LEU A 80 1.624 -0.433 0.332 1.00 0.47 C ATOM 1253 CD2 LEU A 80 3.093 -0.223 -1.680 1.00 0.50 C ATOM 0 H LEU A 80 4.029 3.579 1.114 1.00 0.35 H new ATOM 0 HA LEU A 80 2.240 1.627 2.052 1.00 0.34 H new ATOM 0 HB2 LEU A 80 2.646 2.062 -0.310 1.00 0.37 H new ATOM 0 HB3 LEU A 80 4.337 1.634 -0.146 1.00 0.37 H new ATOM 0 HG LEU A 80 3.737 -0.704 0.297 1.00 0.42 H new ATOM 0 HD11 LEU A 80 1.408 -1.463 0.048 1.00 0.47 H new ATOM 0 HD12 LEU A 80 1.594 -0.342 1.418 1.00 0.47 H new ATOM 0 HD13 LEU A 80 0.878 0.228 -0.108 1.00 0.47 H new ATOM 0 HD21 LEU A 80 2.857 -1.255 -1.939 1.00 0.50 H new ATOM 0 HD22 LEU A 80 2.382 0.445 -2.166 1.00 0.50 H new ATOM 0 HD23 LEU A 80 4.102 0.014 -2.017 1.00 0.50 H new ATOM 1265 N PHE A 81 5.437 0.918 2.452 1.00 0.33 N ATOM 1266 CA PHE A 81 6.365 0.044 3.161 1.00 0.36 C ATOM 1267 C PHE A 81 6.131 0.100 4.669 1.00 0.37 C ATOM 1268 O PHE A 81 5.871 -0.922 5.307 1.00 0.38 O ATOM 1269 CB PHE A 81 7.808 0.436 2.844 1.00 0.41 C ATOM 1270 CG PHE A 81 8.790 -0.686 3.025 1.00 0.47 C ATOM 1271 CD1 PHE A 81 9.323 -0.964 4.274 1.00 0.55 C ATOM 1272 CD2 PHE A 81 9.180 -1.463 1.946 1.00 0.59 C ATOM 1273 CE1 PHE A 81 10.226 -1.996 4.442 1.00 0.67 C ATOM 1274 CE2 PHE A 81 10.082 -2.497 2.108 1.00 0.71 C ATOM 1275 CZ PHE A 81 10.608 -2.763 3.359 1.00 0.73 C ATOM 0 H PHE A 81 5.884 1.672 1.931 1.00 0.33 H new ATOM 0 HA PHE A 81 6.188 -0.977 2.824 1.00 0.36 H new ATOM 0 HB2 PHE A 81 7.861 0.792 1.815 1.00 0.41 H new ATOM 0 HB3 PHE A 81 8.098 1.269 3.485 1.00 0.41 H new ATOM 0 HD1 PHE A 81 9.029 -0.367 5.125 1.00 0.55 H new ATOM 0 HD2 PHE A 81 8.774 -1.258 0.966 1.00 0.59 H new ATOM 0 HE1 PHE A 81 10.633 -2.203 5.421 1.00 0.67 H new ATOM 0 HE2 PHE A 81 10.376 -3.097 1.259 1.00 0.71 H new ATOM 0 HZ PHE A 81 11.316 -3.568 3.489 1.00 0.73 H new ATOM 1285 N ALA A 82 6.225 1.301 5.230 1.00 0.45 N ATOM 1286 CA ALA A 82 6.035 1.502 6.663 1.00 0.52 C ATOM 1287 C ALA A 82 4.634 1.093 7.108 1.00 0.45 C ATOM 1288 O ALA A 82 4.384 0.899 8.298 1.00 0.43 O ATOM 1289 CB ALA A 82 6.300 2.955 7.026 1.00 0.67 C ATOM 0 H ALA A 82 6.433 2.154 4.711 1.00 0.45 H new ATOM 0 HA ALA A 82 6.747 0.864 7.187 1.00 0.52 H new ATOM 0 HB1 ALA A 82 6.156 3.095 8.097 1.00 0.67 H new ATOM 0 HB2 ALA A 82 7.325 3.215 6.761 1.00 0.67 H new ATOM 0 HB3 ALA A 82 5.610 3.598 6.480 1.00 0.67 H new ATOM 1295 N LEU A 83 3.721 0.966 6.151 1.00 0.44 N ATOM 1296 CA LEU A 83 2.346 0.583 6.454 1.00 0.41 C ATOM 1297 C LEU A 83 2.281 -0.847 6.982 1.00 0.36 C ATOM 1298 O LEU A 83 1.821 -1.085 8.100 1.00 0.36 O ATOM 1299 CB LEU A 83 1.468 0.719 5.207 1.00 0.46 C ATOM 1300 CG LEU A 83 -0.027 0.503 5.438 1.00 0.53 C ATOM 1301 CD1 LEU A 83 -0.665 1.757 6.014 1.00 1.08 C ATOM 1302 CD2 LEU A 83 -0.712 0.102 4.139 1.00 1.23 C ATOM 0 H LEU A 83 3.907 1.122 5.160 1.00 0.44 H new ATOM 0 HA LEU A 83 1.973 1.254 7.228 1.00 0.41 H new ATOM 0 HB2 LEU A 83 1.614 1.714 4.786 1.00 0.46 H new ATOM 0 HB3 LEU A 83 1.811 0.003 4.460 1.00 0.46 H new ATOM 0 HG LEU A 83 -0.152 -0.306 6.158 1.00 0.53 H new ATOM 0 HD11 LEU A 83 -1.730 1.584 6.172 1.00 1.08 H new ATOM 0 HD12 LEU A 83 -0.192 2.002 6.965 1.00 1.08 H new ATOM 0 HD13 LEU A 83 -0.531 2.586 5.319 1.00 1.08 H new ATOM 0 HD21 LEU A 83 -1.776 -0.048 4.320 1.00 1.23 H new ATOM 0 HD22 LEU A 83 -0.578 0.890 3.398 1.00 1.23 H new ATOM 0 HD23 LEU A 83 -0.273 -0.824 3.767 1.00 1.23 H new ATOM 1314 N PHE A 84 2.744 -1.793 6.170 1.00 0.37 N ATOM 1315 CA PHE A 84 2.740 -3.201 6.550 1.00 0.39 C ATOM 1316 C PHE A 84 3.532 -3.435 7.832 1.00 0.39 C ATOM 1317 O PHE A 84 3.329 -4.432 8.523 1.00 0.41 O ATOM 1318 CB PHE A 84 3.315 -4.055 5.419 1.00 0.45 C ATOM 1319 CG PHE A 84 2.496 -4.011 4.162 1.00 0.41 C ATOM 1320 CD1 PHE A 84 1.191 -4.477 4.154 1.00 0.46 C ATOM 1321 CD2 PHE A 84 3.030 -3.505 2.988 1.00 0.40 C ATOM 1322 CE1 PHE A 84 0.433 -4.437 2.999 1.00 0.46 C ATOM 1323 CE2 PHE A 84 2.278 -3.463 1.831 1.00 0.41 C ATOM 1324 CZ PHE A 84 0.978 -3.929 1.835 1.00 0.42 C ATOM 0 H PHE A 84 3.127 -1.609 5.243 1.00 0.37 H new ATOM 0 HA PHE A 84 1.706 -3.493 6.734 1.00 0.39 H new ATOM 0 HB2 PHE A 84 4.327 -3.716 5.196 1.00 0.45 H new ATOM 0 HB3 PHE A 84 3.392 -5.088 5.757 1.00 0.45 H new ATOM 0 HD1 PHE A 84 0.761 -4.876 5.061 1.00 0.46 H new ATOM 0 HD2 PHE A 84 4.046 -3.139 2.978 1.00 0.40 H new ATOM 0 HE1 PHE A 84 -0.583 -4.802 3.006 1.00 0.46 H new ATOM 0 HE2 PHE A 84 2.706 -3.066 0.923 1.00 0.41 H new ATOM 0 HZ PHE A 84 0.389 -3.897 0.931 1.00 0.42 H new ATOM 1334 N LYS A 85 4.441 -2.512 8.142 1.00 0.43 N ATOM 1335 CA LYS A 85 5.262 -2.620 9.344 1.00 0.47 C ATOM 1336 C LYS A 85 4.392 -2.819 10.581 1.00 0.48 C ATOM 1337 O LYS A 85 4.751 -3.567 11.491 1.00 0.51 O ATOM 1338 CB LYS A 85 6.128 -1.370 9.511 1.00 0.56 C ATOM 1339 CG LYS A 85 7.387 -1.608 10.330 1.00 0.83 C ATOM 1340 CD LYS A 85 8.593 -1.853 9.438 1.00 0.64 C ATOM 1341 CE LYS A 85 9.453 -2.992 9.964 1.00 1.03 C ATOM 1342 NZ LYS A 85 10.458 -2.517 10.955 1.00 1.59 N ATOM 0 H LYS A 85 4.626 -1.683 7.578 1.00 0.43 H new ATOM 0 HA LYS A 85 5.910 -3.490 9.234 1.00 0.47 H new ATOM 0 HB2 LYS A 85 6.410 -0.999 8.526 1.00 0.56 H new ATOM 0 HB3 LYS A 85 5.536 -0.589 9.988 1.00 0.56 H new ATOM 0 HG2 LYS A 85 7.575 -0.745 10.969 1.00 0.83 H new ATOM 0 HG3 LYS A 85 7.239 -2.465 10.987 1.00 0.83 H new ATOM 0 HD2 LYS A 85 8.258 -2.085 8.427 1.00 0.64 H new ATOM 0 HD3 LYS A 85 9.191 -0.944 9.375 1.00 0.64 H new ATOM 0 HE2 LYS A 85 8.815 -3.745 10.426 1.00 1.03 H new ATOM 0 HE3 LYS A 85 9.964 -3.475 9.131 1.00 1.03 H new ATOM 0 HZ1 LYS A 85 11.024 -3.323 11.289 1.00 1.59 H new ATOM 0 HZ2 LYS A 85 11.083 -1.817 10.507 1.00 1.59 H new ATOM 0 HZ3 LYS A 85 9.970 -2.079 11.762 1.00 1.59 H new ATOM 1356 N LYS A 86 3.248 -2.141 10.608 1.00 0.52 N ATOM 1357 CA LYS A 86 2.324 -2.243 11.732 1.00 0.59 C ATOM 1358 C LYS A 86 1.867 -3.684 11.934 1.00 0.61 C ATOM 1359 O LYS A 86 1.732 -4.150 13.066 1.00 0.69 O ATOM 1360 CB LYS A 86 1.111 -1.339 11.505 1.00 0.71 C ATOM 1361 CG LYS A 86 0.328 -1.044 12.773 1.00 1.05 C ATOM 1362 CD LYS A 86 -1.171 -1.090 12.525 1.00 1.31 C ATOM 1363 CE LYS A 86 -1.876 0.101 13.154 1.00 1.84 C ATOM 1364 NZ LYS A 86 -3.270 -0.227 13.560 1.00 2.31 N ATOM 0 H LYS A 86 2.939 -1.515 9.864 1.00 0.52 H new ATOM 0 HA LYS A 86 2.849 -1.919 12.631 1.00 0.59 H new ATOM 0 HB2 LYS A 86 1.446 -0.399 11.067 1.00 0.71 H new ATOM 0 HB3 LYS A 86 0.448 -1.810 10.779 1.00 0.71 H new ATOM 0 HG2 LYS A 86 0.593 -1.769 13.543 1.00 1.05 H new ATOM 0 HG3 LYS A 86 0.605 -0.061 13.153 1.00 1.05 H new ATOM 0 HD2 LYS A 86 -1.363 -1.103 11.452 1.00 1.31 H new ATOM 0 HD3 LYS A 86 -1.580 -2.014 12.933 1.00 1.31 H new ATOM 0 HE2 LYS A 86 -1.314 0.436 14.026 1.00 1.84 H new ATOM 0 HE3 LYS A 86 -1.890 0.930 12.446 1.00 1.84 H new ATOM 0 HZ1 LYS A 86 -3.715 0.612 13.984 1.00 2.31 H new ATOM 0 HZ2 LYS A 86 -3.814 -0.522 12.725 1.00 2.31 H new ATOM 0 HZ3 LYS A 86 -3.256 -1.000 14.255 1.00 2.31 H new ATOM 1378 N LEU A 87 1.632 -4.386 10.829 1.00 0.61 N ATOM 1379 CA LEU A 87 1.188 -5.774 10.885 1.00 0.70 C ATOM 1380 C LEU A 87 2.373 -6.731 10.815 1.00 0.63 C ATOM 1381 O LEU A 87 2.204 -7.948 10.882 1.00 0.74 O ATOM 1382 CB LEU A 87 0.211 -6.067 9.744 1.00 0.80 C ATOM 1383 CG LEU A 87 -1.177 -5.445 9.905 1.00 1.04 C ATOM 1384 CD1 LEU A 87 -1.775 -5.113 8.546 1.00 1.57 C ATOM 1385 CD2 LEU A 87 -2.092 -6.384 10.677 1.00 1.46 C ATOM 0 H LEU A 87 1.742 -4.016 9.885 1.00 0.61 H new ATOM 0 HA LEU A 87 0.680 -5.926 11.837 1.00 0.70 H new ATOM 0 HB2 LEU A 87 0.647 -5.709 8.812 1.00 0.80 H new ATOM 0 HB3 LEU A 87 0.100 -7.147 9.650 1.00 0.80 H new ATOM 0 HG LEU A 87 -1.077 -4.518 10.470 1.00 1.04 H new ATOM 0 HD11 LEU A 87 -2.762 -4.671 8.681 1.00 1.57 H new ATOM 0 HD12 LEU A 87 -1.129 -4.405 8.027 1.00 1.57 H new ATOM 0 HD13 LEU A 87 -1.863 -6.024 7.955 1.00 1.57 H new ATOM 0 HD21 LEU A 87 -3.076 -5.927 10.783 1.00 1.46 H new ATOM 0 HD22 LEU A 87 -2.186 -7.326 10.137 1.00 1.46 H new ATOM 0 HD23 LEU A 87 -1.671 -6.572 11.665 1.00 1.46 H new ATOM 1397 N LYS A 88 3.573 -6.171 10.679 1.00 0.52 N ATOM 1398 CA LYS A 88 4.793 -6.970 10.601 1.00 0.53 C ATOM 1399 C LYS A 88 4.722 -7.969 9.449 1.00 0.51 C ATOM 1400 O LYS A 88 5.159 -9.114 9.581 1.00 0.56 O ATOM 1401 CB LYS A 88 5.031 -7.712 11.920 1.00 0.69 C ATOM 1402 CG LYS A 88 4.840 -6.844 13.153 1.00 1.16 C ATOM 1403 CD LYS A 88 4.166 -7.616 14.277 1.00 1.45 C ATOM 1404 CE LYS A 88 2.668 -7.361 14.307 1.00 2.05 C ATOM 1405 NZ LYS A 88 2.063 -7.747 15.611 1.00 2.87 N ATOM 0 H LYS A 88 3.726 -5.164 10.620 1.00 0.52 H new ATOM 0 HA LYS A 88 5.626 -6.291 10.418 1.00 0.53 H new ATOM 0 HB2 LYS A 88 4.351 -8.562 11.976 1.00 0.69 H new ATOM 0 HB3 LYS A 88 6.044 -8.114 11.923 1.00 0.69 H new ATOM 0 HG2 LYS A 88 5.807 -6.474 13.493 1.00 1.16 H new ATOM 0 HG3 LYS A 88 4.238 -5.972 12.896 1.00 1.16 H new ATOM 0 HD2 LYS A 88 4.352 -8.682 14.150 1.00 1.45 H new ATOM 0 HD3 LYS A 88 4.605 -7.327 15.232 1.00 1.45 H new ATOM 0 HE2 LYS A 88 2.476 -6.305 14.117 1.00 2.05 H new ATOM 0 HE3 LYS A 88 2.189 -7.922 13.505 1.00 2.05 H new ATOM 0 HZ1 LYS A 88 1.041 -7.557 15.589 1.00 2.87 H new ATOM 0 HZ2 LYS A 88 2.223 -8.760 15.782 1.00 2.87 H new ATOM 0 HZ3 LYS A 88 2.502 -7.194 16.375 1.00 2.87 H new ATOM 1419 N LEU A 89 4.173 -7.532 8.319 1.00 0.47 N ATOM 1420 CA LEU A 89 4.049 -8.394 7.148 1.00 0.46 C ATOM 1421 C LEU A 89 5.291 -8.296 6.266 1.00 0.45 C ATOM 1422 O LEU A 89 5.254 -7.701 5.188 1.00 0.43 O ATOM 1423 CB LEU A 89 2.804 -8.022 6.339 1.00 0.48 C ATOM 1424 CG LEU A 89 1.475 -8.182 7.077 1.00 0.78 C ATOM 1425 CD1 LEU A 89 0.338 -7.584 6.263 1.00 1.25 C ATOM 1426 CD2 LEU A 89 1.203 -9.650 7.378 1.00 1.31 C ATOM 0 H LEU A 89 3.808 -6.588 8.190 1.00 0.47 H new ATOM 0 HA LEU A 89 3.951 -9.422 7.496 1.00 0.46 H new ATOM 0 HB2 LEU A 89 2.898 -6.986 6.014 1.00 0.48 H new ATOM 0 HB3 LEU A 89 2.778 -8.637 5.440 1.00 0.48 H new ATOM 0 HG LEU A 89 1.540 -7.645 8.023 1.00 0.78 H new ATOM 0 HD11 LEU A 89 -0.600 -7.707 6.804 1.00 1.25 H new ATOM 0 HD12 LEU A 89 0.526 -6.523 6.100 1.00 1.25 H new ATOM 0 HD13 LEU A 89 0.272 -8.093 5.301 1.00 1.25 H new ATOM 0 HD21 LEU A 89 0.253 -9.744 7.904 1.00 1.31 H new ATOM 0 HD22 LEU A 89 1.158 -10.211 6.444 1.00 1.31 H new ATOM 0 HD23 LEU A 89 2.003 -10.048 8.002 1.00 1.31 H new ATOM 1438 N HIS A 90 6.390 -8.882 6.733 1.00 0.55 N ATOM 1439 CA HIS A 90 7.647 -8.866 5.991 1.00 0.64 C ATOM 1440 C HIS A 90 7.452 -9.383 4.568 1.00 0.60 C ATOM 1441 O HIS A 90 8.110 -8.922 3.635 1.00 0.69 O ATOM 1442 CB HIS A 90 8.700 -9.708 6.712 1.00 0.81 C ATOM 1443 CG HIS A 90 9.455 -8.953 7.762 1.00 0.97 C ATOM 1444 ND1 HIS A 90 10.821 -8.763 7.718 1.00 1.62 N ATOM 1445 CD2 HIS A 90 9.028 -8.334 8.889 1.00 0.98 C ATOM 1446 CE1 HIS A 90 11.200 -8.063 8.772 1.00 1.84 C ATOM 1447 NE2 HIS A 90 10.131 -7.791 9.497 1.00 1.38 N ATOM 0 H HIS A 90 6.435 -9.375 7.625 1.00 0.55 H new ATOM 0 HA HIS A 90 7.991 -7.833 5.936 1.00 0.64 H new ATOM 0 HB2 HIS A 90 8.213 -10.567 7.174 1.00 0.81 H new ATOM 0 HB3 HIS A 90 9.406 -10.098 5.979 1.00 0.81 H new ATOM 0 HD2 HIS A 90 8.009 -8.278 9.243 1.00 0.98 H new ATOM 0 HE1 HIS A 90 12.212 -7.764 9.002 1.00 1.84 H new ATOM 0 HE2 HIS A 90 10.126 -7.262 10.369 1.00 1.38 H new ATOM 1456 N ASN A 91 6.545 -10.343 4.411 1.00 0.54 N ATOM 1457 CA ASN A 91 6.262 -10.924 3.102 1.00 0.55 C ATOM 1458 C ASN A 91 5.761 -9.859 2.131 1.00 0.46 C ATOM 1459 O ASN A 91 6.331 -9.666 1.057 1.00 0.45 O ATOM 1460 CB ASN A 91 5.224 -12.041 3.231 1.00 0.63 C ATOM 1461 CG ASN A 91 5.856 -13.392 3.500 1.00 1.13 C ATOM 1462 OD1 ASN A 91 6.933 -13.702 2.987 1.00 1.98 O ATOM 1463 ND2 ASN A 91 5.187 -14.209 4.307 1.00 1.60 N ATOM 0 H ASN A 91 5.993 -10.735 5.174 1.00 0.54 H new ATOM 0 HA ASN A 91 7.189 -11.341 2.709 1.00 0.55 H new ATOM 0 HB2 ASN A 91 4.533 -11.799 4.039 1.00 0.63 H new ATOM 0 HB3 ASN A 91 4.636 -12.094 2.314 1.00 0.63 H new ATOM 0 HD21 ASN A 91 5.562 -15.133 4.523 1.00 1.60 H new ATOM 0 HD22 ASN A 91 4.298 -13.912 4.711 1.00 1.60 H new ATOM 1470 N ALA A 92 4.685 -9.177 2.515 1.00 0.42 N ATOM 1471 CA ALA A 92 4.099 -8.130 1.686 1.00 0.39 C ATOM 1472 C ALA A 92 5.144 -7.095 1.281 1.00 0.36 C ATOM 1473 O ALA A 92 5.154 -6.621 0.146 1.00 0.38 O ATOM 1474 CB ALA A 92 2.949 -7.459 2.422 1.00 0.41 C ATOM 0 H ALA A 92 4.200 -9.332 3.399 1.00 0.42 H new ATOM 0 HA ALA A 92 3.717 -8.594 0.777 1.00 0.39 H new ATOM 0 HB1 ALA A 92 2.520 -6.679 1.793 1.00 0.41 H new ATOM 0 HB2 ALA A 92 2.184 -8.200 2.654 1.00 0.41 H new ATOM 0 HB3 ALA A 92 3.318 -7.016 3.347 1.00 0.41 H new ATOM 1480 N MET A 93 6.015 -6.743 2.220 1.00 0.39 N ATOM 1481 CA MET A 93 7.066 -5.766 1.960 1.00 0.43 C ATOM 1482 C MET A 93 7.996 -6.246 0.849 1.00 0.40 C ATOM 1483 O MET A 93 8.306 -5.502 -0.080 1.00 0.39 O ATOM 1484 CB MET A 93 7.872 -5.501 3.233 1.00 0.55 C ATOM 1485 CG MET A 93 7.007 -5.273 4.462 1.00 0.71 C ATOM 1486 SD MET A 93 7.352 -3.699 5.270 1.00 1.06 S ATOM 1487 CE MET A 93 8.131 -4.261 6.782 1.00 1.29 C ATOM 0 H MET A 93 6.014 -7.119 3.168 1.00 0.39 H new ATOM 0 HA MET A 93 6.591 -4.839 1.637 1.00 0.43 H new ATOM 0 HB2 MET A 93 8.535 -6.347 3.417 1.00 0.55 H new ATOM 0 HB3 MET A 93 8.505 -4.628 3.077 1.00 0.55 H new ATOM 0 HG2 MET A 93 5.956 -5.307 4.174 1.00 0.71 H new ATOM 0 HG3 MET A 93 7.169 -6.085 5.171 1.00 0.71 H new ATOM 0 HE1 MET A 93 7.438 -4.140 7.615 1.00 1.29 H new ATOM 0 HE2 MET A 93 8.400 -5.313 6.684 1.00 1.29 H new ATOM 0 HE3 MET A 93 9.029 -3.673 6.969 1.00 1.29 H new ATOM 1497 N ARG A 94 8.443 -7.493 0.958 1.00 0.44 N ATOM 1498 CA ARG A 94 9.342 -8.078 -0.032 1.00 0.45 C ATOM 1499 C ARG A 94 8.713 -8.087 -1.425 1.00 0.44 C ATOM 1500 O ARG A 94 9.417 -8.165 -2.431 1.00 0.49 O ATOM 1501 CB ARG A 94 9.722 -9.504 0.375 1.00 0.55 C ATOM 1502 CG ARG A 94 11.192 -9.665 0.727 1.00 1.28 C ATOM 1503 CD ARG A 94 11.378 -10.499 1.984 1.00 1.44 C ATOM 1504 NE ARG A 94 12.528 -10.058 2.770 1.00 1.97 N ATOM 1505 CZ ARG A 94 12.718 -10.381 4.046 1.00 2.47 C ATOM 1506 NH1 ARG A 94 11.840 -11.149 4.678 1.00 2.58 N ATOM 1507 NH2 ARG A 94 13.788 -9.936 4.690 1.00 3.39 N ATOM 0 H ARG A 94 8.197 -8.120 1.724 1.00 0.44 H new ATOM 0 HA ARG A 94 10.239 -7.460 -0.070 1.00 0.45 H new ATOM 0 HB2 ARG A 94 9.117 -9.802 1.231 1.00 0.55 H new ATOM 0 HB3 ARG A 94 9.476 -10.184 -0.441 1.00 0.55 H new ATOM 0 HG2 ARG A 94 11.716 -10.137 -0.104 1.00 1.28 H new ATOM 0 HG3 ARG A 94 11.642 -8.683 0.871 1.00 1.28 H new ATOM 0 HD2 ARG A 94 10.477 -10.439 2.595 1.00 1.44 H new ATOM 0 HD3 ARG A 94 11.507 -11.546 1.708 1.00 1.44 H new ATOM 0 HE ARG A 94 13.225 -9.469 2.314 1.00 1.97 H new ATOM 0 HH11 ARG A 94 11.016 -11.494 4.185 1.00 2.58 H new ATOM 0 HH12 ARG A 94 11.989 -11.395 5.657 1.00 2.58 H new ATOM 0 HH21 ARG A 94 14.465 -9.346 4.207 1.00 3.39 H new ATOM 0 HH22 ARG A 94 13.934 -10.184 5.669 1.00 3.39 H new ATOM 1521 N LEU A 95 7.386 -8.006 -1.478 1.00 0.44 N ATOM 1522 CA LEU A 95 6.669 -8.018 -2.750 1.00 0.47 C ATOM 1523 C LEU A 95 6.991 -6.781 -3.586 1.00 0.46 C ATOM 1524 O LEU A 95 6.913 -6.819 -4.814 1.00 0.52 O ATOM 1525 CB LEU A 95 5.162 -8.113 -2.515 1.00 0.53 C ATOM 1526 CG LEU A 95 4.507 -9.393 -3.038 1.00 0.55 C ATOM 1527 CD1 LEU A 95 4.233 -10.358 -1.894 1.00 0.79 C ATOM 1528 CD2 LEU A 95 3.223 -9.067 -3.782 1.00 0.67 C ATOM 0 H LEU A 95 6.786 -7.931 -0.656 1.00 0.44 H new ATOM 0 HA LEU A 95 6.999 -8.896 -3.305 1.00 0.47 H new ATOM 0 HB2 LEU A 95 4.970 -8.036 -1.445 1.00 0.53 H new ATOM 0 HB3 LEU A 95 4.681 -7.257 -2.988 1.00 0.53 H new ATOM 0 HG LEU A 95 5.195 -9.873 -3.734 1.00 0.55 H new ATOM 0 HD11 LEU A 95 3.767 -11.263 -2.285 1.00 0.79 H new ATOM 0 HD12 LEU A 95 5.171 -10.616 -1.403 1.00 0.79 H new ATOM 0 HD13 LEU A 95 3.564 -9.888 -1.173 1.00 0.79 H new ATOM 0 HD21 LEU A 95 2.770 -9.989 -4.147 1.00 0.67 H new ATOM 0 HD22 LEU A 95 2.530 -8.564 -3.108 1.00 0.67 H new ATOM 0 HD23 LEU A 95 3.447 -8.414 -4.625 1.00 0.67 H new ATOM 1540 N ILE A 96 7.354 -5.687 -2.922 1.00 0.43 N ATOM 1541 CA ILE A 96 7.691 -4.452 -3.623 1.00 0.50 C ATOM 1542 C ILE A 96 9.193 -4.179 -3.539 1.00 0.61 C ATOM 1543 O ILE A 96 9.975 -4.823 -4.238 1.00 1.29 O ATOM 1544 CB ILE A 96 6.903 -3.241 -3.070 1.00 0.58 C ATOM 1545 CG1 ILE A 96 6.620 -3.414 -1.575 1.00 0.52 C ATOM 1546 CG2 ILE A 96 5.604 -3.064 -3.842 1.00 0.76 C ATOM 1547 CD1 ILE A 96 6.155 -2.144 -0.893 1.00 0.48 C ATOM 0 H ILE A 96 7.422 -5.630 -1.906 1.00 0.43 H new ATOM 0 HA ILE A 96 7.408 -4.587 -4.667 1.00 0.50 H new ATOM 0 HB ILE A 96 7.511 -2.345 -3.198 1.00 0.58 H new ATOM 0 HG12 ILE A 96 5.861 -4.185 -1.445 1.00 0.52 H new ATOM 0 HG13 ILE A 96 7.524 -3.771 -1.082 1.00 0.52 H new ATOM 0 HG21 ILE A 96 5.058 -2.209 -3.444 1.00 0.76 H new ATOM 0 HG22 ILE A 96 5.827 -2.894 -4.895 1.00 0.76 H new ATOM 0 HG23 ILE A 96 4.995 -3.962 -3.741 1.00 0.76 H new ATOM 0 HD11 ILE A 96 5.974 -2.343 0.163 1.00 0.48 H new ATOM 0 HD12 ILE A 96 6.923 -1.376 -0.991 1.00 0.48 H new ATOM 0 HD13 ILE A 96 5.233 -1.797 -1.360 1.00 0.48 H new ATOM 1559 N LYS A 97 9.586 -3.234 -2.679 1.00 0.66 N ATOM 1560 CA LYS A 97 10.996 -2.875 -2.490 1.00 0.66 C ATOM 1561 C LYS A 97 11.555 -2.088 -3.676 1.00 0.82 C ATOM 1562 O LYS A 97 12.141 -1.020 -3.498 1.00 1.43 O ATOM 1563 CB LYS A 97 11.848 -4.125 -2.244 1.00 0.74 C ATOM 1564 CG LYS A 97 11.396 -4.944 -1.046 1.00 1.33 C ATOM 1565 CD LYS A 97 12.571 -5.339 -0.167 1.00 1.77 C ATOM 1566 CE LYS A 97 12.972 -4.208 0.767 1.00 2.29 C ATOM 1567 NZ LYS A 97 14.319 -4.429 1.359 1.00 2.85 N ATOM 0 H LYS A 97 8.941 -2.699 -2.098 1.00 0.66 H new ATOM 0 HA LYS A 97 11.043 -2.231 -1.612 1.00 0.66 H new ATOM 0 HB2 LYS A 97 11.821 -4.754 -3.134 1.00 0.74 H new ATOM 0 HB3 LYS A 97 12.885 -3.824 -2.097 1.00 0.74 H new ATOM 0 HG2 LYS A 97 10.679 -4.369 -0.460 1.00 1.33 H new ATOM 0 HG3 LYS A 97 10.880 -5.840 -1.390 1.00 1.33 H new ATOM 0 HD2 LYS A 97 12.309 -6.220 0.418 1.00 1.77 H new ATOM 0 HD3 LYS A 97 13.420 -5.613 -0.794 1.00 1.77 H new ATOM 0 HE2 LYS A 97 12.966 -3.266 0.219 1.00 2.29 H new ATOM 0 HE3 LYS A 97 12.235 -4.118 1.565 1.00 2.29 H new ATOM 0 HZ1 LYS A 97 14.555 -3.636 1.989 1.00 2.85 H new ATOM 0 HZ2 LYS A 97 14.318 -5.315 1.903 1.00 2.85 H new ATOM 0 HZ3 LYS A 97 15.026 -4.490 0.599 1.00 2.85 H new ATOM 1581 N ASP A 98 11.379 -2.617 -4.881 1.00 0.74 N ATOM 1582 CA ASP A 98 11.875 -1.962 -6.088 1.00 0.85 C ATOM 1583 C ASP A 98 11.153 -0.642 -6.352 1.00 0.73 C ATOM 1584 O ASP A 98 11.453 0.048 -7.326 1.00 0.84 O ATOM 1585 CB ASP A 98 11.714 -2.891 -7.293 1.00 1.04 C ATOM 1586 CG ASP A 98 13.042 -3.417 -7.801 1.00 1.30 C ATOM 1587 OD1 ASP A 98 13.956 -3.619 -6.974 1.00 1.63 O ATOM 1588 OD2 ASP A 98 13.168 -3.628 -9.026 1.00 1.64 O ATOM 0 H ASP A 98 10.896 -3.499 -5.050 1.00 0.74 H new ATOM 0 HA ASP A 98 12.931 -1.741 -5.934 1.00 0.85 H new ATOM 0 HB2 ASP A 98 11.075 -3.730 -7.018 1.00 1.04 H new ATOM 0 HB3 ASP A 98 11.208 -2.355 -8.096 1.00 1.04 H new ATOM 1593 N TYR A 99 10.206 -0.293 -5.486 1.00 0.60 N ATOM 1594 CA TYR A 99 9.447 0.943 -5.649 1.00 0.64 C ATOM 1595 C TYR A 99 9.785 1.961 -4.560 1.00 0.78 C ATOM 1596 O TYR A 99 9.468 3.144 -4.691 1.00 1.08 O ATOM 1597 CB TYR A 99 7.948 0.647 -5.646 1.00 0.63 C ATOM 1598 CG TYR A 99 7.501 -0.212 -6.810 1.00 0.65 C ATOM 1599 CD1 TYR A 99 7.429 0.313 -8.094 1.00 0.74 C ATOM 1600 CD2 TYR A 99 7.155 -1.543 -6.624 1.00 0.75 C ATOM 1601 CE1 TYR A 99 7.022 -0.467 -9.161 1.00 0.84 C ATOM 1602 CE2 TYR A 99 6.749 -2.330 -7.685 1.00 0.92 C ATOM 1603 CZ TYR A 99 6.684 -1.787 -8.952 1.00 0.93 C ATOM 1604 OH TYR A 99 6.279 -2.567 -10.012 1.00 1.13 O ATOM 0 H TYR A 99 9.947 -0.845 -4.668 1.00 0.60 H new ATOM 0 HA TYR A 99 9.726 1.378 -6.609 1.00 0.64 H new ATOM 0 HB2 TYR A 99 7.686 0.147 -4.714 1.00 0.63 H new ATOM 0 HB3 TYR A 99 7.399 1.589 -5.668 1.00 0.63 H new ATOM 0 HD1 TYR A 99 7.695 1.346 -8.262 1.00 0.74 H new ATOM 0 HD2 TYR A 99 7.204 -1.971 -5.634 1.00 0.75 H new ATOM 0 HE1 TYR A 99 6.969 -0.044 -10.153 1.00 0.84 H new ATOM 0 HE2 TYR A 99 6.484 -3.364 -7.523 1.00 0.92 H new ATOM 0 HH TYR A 99 6.787 -3.405 -10.015 1.00 1.13 H new ATOM 1614 N VAL A 100 10.429 1.504 -3.490 1.00 0.68 N ATOM 1615 CA VAL A 100 10.803 2.391 -2.389 1.00 0.84 C ATOM 1616 C VAL A 100 12.253 2.846 -2.519 1.00 1.12 C ATOM 1617 O VAL A 100 12.892 2.627 -3.547 1.00 1.37 O ATOM 1618 CB VAL A 100 10.606 1.717 -1.016 1.00 0.72 C ATOM 1619 CG1 VAL A 100 9.157 1.818 -0.573 1.00 0.99 C ATOM 1620 CG2 VAL A 100 11.057 0.267 -1.057 1.00 0.84 C ATOM 0 H VAL A 100 10.702 0.530 -3.360 1.00 0.68 H new ATOM 0 HA VAL A 100 10.144 3.257 -2.450 1.00 0.84 H new ATOM 0 HB VAL A 100 11.223 2.242 -0.287 1.00 0.72 H new ATOM 0 HG11 VAL A 100 9.039 1.337 0.398 1.00 0.99 H new ATOM 0 HG12 VAL A 100 8.873 2.867 -0.495 1.00 0.99 H new ATOM 0 HG13 VAL A 100 8.518 1.323 -1.304 1.00 0.99 H new ATOM 0 HG21 VAL A 100 10.909 -0.188 -0.078 1.00 0.84 H new ATOM 0 HG22 VAL A 100 10.473 -0.275 -1.801 1.00 0.84 H new ATOM 0 HG23 VAL A 100 12.113 0.222 -1.322 1.00 0.84 H new