USER MOD reduce.3.24.130724 H: found=0, std=0, add=725, rem=0, adj=16 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 85 LYS NZ :NH3+ -124:sc= 0.563 (180deg=-0.308) USER MOD Set 1.2: A 93 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 75 HIS : no HD1:sc= 1.08 K(o=2.3,f=-1.6) USER MOD Set 2.2: A 79 THR OG1 : rot 140:sc= 1.18 USER MOD Single : A 11 MET CE :methyl 177:sc= -0.0455 (180deg=-0.0732) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 25 CYS SG : rot 150:sc= -0.636 USER MOD Single : A 27 HIS :FLIP no HD1:sc= 0 F(o=-0.7,f=0) USER MOD Single : A 35 GLN :FLIP amide:sc= -0.0135 F(o=-0.74,f=-0.013) USER MOD Single : A 36 GLN : amide:sc= -2.46 X(o=-2.5,f=-2.4) USER MOD Single : A 39 THR OG1 : rot 86:sc= 0.794 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 X(o=0,f=0) USER MOD Single : A 50 GLN : amide:sc= -0.129 X(o=-0.13,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= -0.0183 X(o=-0.018,f=-0.018) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.197 X(o=-0.2,f=-0.026) USER MOD Single : A 60 SER OG : rot 120:sc= -0.0125 USER MOD Single : A 62 SER OG : rot 150:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.0969 X(o=-0.097,f=0) USER MOD Single : A 67 ASN : amide:sc= -0.018 K(o=-0.018,f=-1.5!) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 76 THR OG1 : rot 180:sc=7.69e-05 USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=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=-0.0068) USER MOD Single : A 91 ASN : amide:sc= -0.194 X(o=-0.19,f=-0.19) USER MOD Single : A 97 LYS NZ :NH3+ 158:sc=-0.00289 (180deg=-0.0692) USER MOD Single : A 99 TYR OH : rot 180:sc= -0.53 USER MOD ----------------------------------------------------------------- ATOM 144 N MET A 11 8.769 7.762 -5.970 1.00 0.77 N ATOM 145 CA MET A 11 7.701 7.877 -6.959 1.00 0.68 C ATOM 146 C MET A 11 6.330 7.749 -6.306 1.00 0.61 C ATOM 147 O MET A 11 6.077 6.812 -5.548 1.00 0.63 O ATOM 148 CB MET A 11 7.864 6.809 -8.045 1.00 0.70 C ATOM 149 CG MET A 11 7.965 5.393 -7.500 1.00 0.72 C ATOM 150 SD MET A 11 8.759 4.258 -8.656 1.00 1.23 S ATOM 151 CE MET A 11 7.433 3.092 -8.951 1.00 0.74 C ATOM 0 HA MET A 11 7.772 8.865 -7.415 1.00 0.68 H new ATOM 0 HB2 MET A 11 7.017 6.866 -8.728 1.00 0.70 H new ATOM 0 HB3 MET A 11 8.759 7.029 -8.627 1.00 0.70 H new ATOM 0 HG2 MET A 11 8.527 5.407 -6.566 1.00 0.72 H new ATOM 0 HG3 MET A 11 6.966 5.026 -7.265 1.00 0.72 H new ATOM 0 HE1 MET A 11 7.753 2.356 -9.689 1.00 0.74 H new ATOM 0 HE2 MET A 11 7.180 2.585 -8.020 1.00 0.74 H new ATOM 0 HE3 MET A 11 6.557 3.623 -9.324 1.00 0.74 H new ATOM 161 N ALA A 12 5.450 8.703 -6.601 1.00 0.57 N ATOM 162 CA ALA A 12 4.098 8.698 -6.052 1.00 0.56 C ATOM 163 C ALA A 12 3.415 7.359 -6.289 1.00 0.48 C ATOM 164 O ALA A 12 3.765 6.625 -7.214 1.00 0.46 O ATOM 165 CB ALA A 12 3.279 9.826 -6.661 1.00 0.62 C ATOM 0 H ALA A 12 5.650 9.490 -7.218 1.00 0.57 H new ATOM 0 HA ALA A 12 4.168 8.854 -4.975 1.00 0.56 H new ATOM 0 HB1 ALA A 12 2.272 9.811 -6.243 1.00 0.62 H new ATOM 0 HB2 ALA A 12 3.752 10.782 -6.435 1.00 0.62 H new ATOM 0 HB3 ALA A 12 3.225 9.694 -7.742 1.00 0.62 H new ATOM 171 N ILE A 13 2.442 7.044 -5.441 1.00 0.46 N ATOM 172 CA ILE A 13 1.703 5.796 -5.554 1.00 0.44 C ATOM 173 C ILE A 13 1.074 5.665 -6.939 1.00 0.43 C ATOM 174 O ILE A 13 0.932 4.562 -7.467 1.00 0.45 O ATOM 175 CB ILE A 13 0.619 5.697 -4.453 1.00 0.48 C ATOM 176 CG1 ILE A 13 1.009 4.633 -3.425 1.00 0.65 C ATOM 177 CG2 ILE A 13 -0.754 5.389 -5.040 1.00 0.54 C ATOM 178 CD1 ILE A 13 0.620 4.990 -2.007 1.00 0.58 C ATOM 0 H ILE A 13 2.148 7.639 -4.666 1.00 0.46 H new ATOM 0 HA ILE A 13 2.405 4.973 -5.417 1.00 0.44 H new ATOM 0 HB ILE A 13 0.556 6.667 -3.959 1.00 0.48 H new ATOM 0 HG12 ILE A 13 0.537 3.688 -3.695 1.00 0.65 H new ATOM 0 HG13 ILE A 13 2.087 4.475 -3.469 1.00 0.65 H new ATOM 0 HG21 ILE A 13 -1.488 5.327 -4.236 1.00 0.54 H new ATOM 0 HG22 ILE A 13 -1.040 6.181 -5.732 1.00 0.54 H new ATOM 0 HG23 ILE A 13 -0.717 4.438 -5.572 1.00 0.54 H new ATOM 0 HD11 ILE A 13 0.928 4.190 -1.333 1.00 0.58 H new ATOM 0 HD12 ILE A 13 1.113 5.918 -1.717 1.00 0.58 H new ATOM 0 HD13 ILE A 13 -0.461 5.119 -1.948 1.00 0.58 H new ATOM 190 N ARG A 14 0.697 6.802 -7.520 1.00 0.47 N ATOM 191 CA ARG A 14 0.098 6.820 -8.849 1.00 0.53 C ATOM 192 C ARG A 14 1.030 6.158 -9.859 1.00 0.51 C ATOM 193 O ARG A 14 0.582 5.499 -10.798 1.00 0.66 O ATOM 194 CB ARG A 14 -0.208 8.259 -9.275 1.00 0.62 C ATOM 195 CG ARG A 14 -0.712 8.381 -10.705 1.00 1.28 C ATOM 196 CD ARG A 14 0.378 8.882 -11.637 1.00 1.42 C ATOM 197 NE ARG A 14 -0.103 9.057 -13.005 1.00 1.82 N ATOM 198 CZ ARG A 14 0.633 9.575 -13.984 1.00 2.23 C ATOM 199 NH1 ARG A 14 1.878 9.966 -13.746 1.00 2.63 N ATOM 200 NH2 ARG A 14 0.125 9.702 -15.202 1.00 2.82 N ATOM 0 H ARG A 14 0.796 7.722 -7.090 1.00 0.47 H new ATOM 0 HA ARG A 14 -0.836 6.259 -8.816 1.00 0.53 H new ATOM 0 HB2 ARG A 14 -0.954 8.677 -8.600 1.00 0.62 H new ATOM 0 HB3 ARG A 14 0.694 8.860 -9.165 1.00 0.62 H new ATOM 0 HG2 ARG A 14 -1.070 7.411 -11.050 1.00 1.28 H new ATOM 0 HG3 ARG A 14 -1.561 9.064 -10.736 1.00 1.28 H new ATOM 0 HD2 ARG A 14 0.764 9.831 -11.265 1.00 1.42 H new ATOM 0 HD3 ARG A 14 1.209 8.177 -11.633 1.00 1.42 H new ATOM 0 HE ARG A 14 -1.056 8.766 -13.221 1.00 1.82 H new ATOM 0 HH11 ARG A 14 2.273 9.870 -12.810 1.00 2.63 H new ATOM 0 HH12 ARG A 14 2.441 10.363 -14.499 1.00 2.63 H new ATOM 0 HH21 ARG A 14 -0.832 9.402 -15.389 1.00 2.82 H new ATOM 0 HH22 ARG A 14 0.691 10.100 -15.952 1.00 2.82 H new ATOM 214 N LEU A 15 2.332 6.340 -9.654 1.00 0.43 N ATOM 215 CA LEU A 15 3.337 5.756 -10.534 1.00 0.46 C ATOM 216 C LEU A 15 3.254 4.235 -10.503 1.00 0.42 C ATOM 217 O LEU A 15 3.382 3.574 -11.534 1.00 0.44 O ATOM 218 CB LEU A 15 4.738 6.216 -10.114 1.00 0.54 C ATOM 219 CG LEU A 15 5.696 6.548 -11.264 1.00 0.64 C ATOM 220 CD1 LEU A 15 6.016 5.300 -12.072 1.00 1.44 C ATOM 221 CD2 LEU A 15 5.108 7.631 -12.158 1.00 1.51 C ATOM 0 H LEU A 15 2.715 6.889 -8.884 1.00 0.43 H new ATOM 0 HA LEU A 15 3.144 6.094 -11.552 1.00 0.46 H new ATOM 0 HB2 LEU A 15 4.637 7.098 -9.482 1.00 0.54 H new ATOM 0 HB3 LEU A 15 5.190 5.435 -9.502 1.00 0.54 H new ATOM 0 HG LEU A 15 6.625 6.926 -10.837 1.00 0.64 H new ATOM 0 HD11 LEU A 15 6.697 5.557 -12.883 1.00 1.44 H new ATOM 0 HD12 LEU A 15 6.485 4.558 -11.425 1.00 1.44 H new ATOM 0 HD13 LEU A 15 5.096 4.889 -12.487 1.00 1.44 H new ATOM 0 HD21 LEU A 15 5.804 7.852 -12.968 1.00 1.51 H new ATOM 0 HD22 LEU A 15 4.163 7.284 -12.576 1.00 1.51 H new ATOM 0 HD23 LEU A 15 4.936 8.533 -11.571 1.00 1.51 H new ATOM 233 N LEU A 16 3.040 3.690 -9.307 1.00 0.38 N ATOM 234 CA LEU A 16 2.930 2.246 -9.126 1.00 0.38 C ATOM 235 C LEU A 16 1.876 1.659 -10.066 1.00 0.36 C ATOM 236 O LEU A 16 0.684 1.926 -9.908 1.00 0.35 O ATOM 237 CB LEU A 16 2.563 1.924 -7.673 1.00 0.39 C ATOM 238 CG LEU A 16 3.154 0.625 -7.112 1.00 0.67 C ATOM 239 CD1 LEU A 16 2.819 -0.556 -8.010 1.00 0.92 C ATOM 240 CD2 LEU A 16 4.660 0.755 -6.939 1.00 0.93 C ATOM 0 H LEU A 16 2.939 4.229 -8.447 1.00 0.38 H new ATOM 0 HA LEU A 16 3.895 1.799 -9.363 1.00 0.38 H new ATOM 0 HB2 LEU A 16 2.888 2.752 -7.043 1.00 0.39 H new ATOM 0 HB3 LEU A 16 1.477 1.872 -7.595 1.00 0.39 H new ATOM 0 HG LEU A 16 2.708 0.444 -6.134 1.00 0.67 H new ATOM 0 HD11 LEU A 16 3.249 -1.465 -7.591 1.00 0.92 H new ATOM 0 HD12 LEU A 16 1.737 -0.665 -8.079 1.00 0.92 H new ATOM 0 HD13 LEU A 16 3.231 -0.385 -9.005 1.00 0.92 H new ATOM 0 HD21 LEU A 16 5.062 -0.176 -6.540 1.00 0.93 H new ATOM 0 HD22 LEU A 16 5.120 0.965 -7.904 1.00 0.93 H new ATOM 0 HD23 LEU A 16 4.878 1.570 -6.248 1.00 0.93 H new ATOM 252 N PRO A 17 2.295 0.851 -11.061 1.00 0.38 N ATOM 253 CA PRO A 17 1.364 0.231 -12.011 1.00 0.40 C ATOM 254 C PRO A 17 0.316 -0.625 -11.308 1.00 0.35 C ATOM 255 O PRO A 17 0.652 -1.576 -10.601 1.00 0.35 O ATOM 256 CB PRO A 17 2.267 -0.640 -12.890 1.00 0.46 C ATOM 257 CG PRO A 17 3.626 -0.052 -12.746 1.00 0.48 C ATOM 258 CD PRO A 17 3.695 0.484 -11.346 1.00 0.43 C ATOM 0 HA PRO A 17 0.800 0.975 -12.573 1.00 0.40 H new ATOM 0 HB2 PRO A 17 2.250 -1.680 -12.565 1.00 0.46 H new ATOM 0 HB3 PRO A 17 1.939 -0.626 -13.929 1.00 0.46 H new ATOM 0 HG2 PRO A 17 4.397 -0.804 -12.915 1.00 0.48 H new ATOM 0 HG3 PRO A 17 3.788 0.741 -13.476 1.00 0.48 H new ATOM 0 HD2 PRO A 17 4.067 -0.264 -10.646 1.00 0.43 H new ATOM 0 HD3 PRO A 17 4.360 1.345 -11.276 1.00 0.43 H new ATOM 266 N LEU A 18 -0.952 -0.279 -11.506 1.00 0.40 N ATOM 267 CA LEU A 18 -2.055 -1.012 -10.890 1.00 0.41 C ATOM 268 C LEU A 18 -1.984 -2.512 -11.204 1.00 0.36 C ATOM 269 O LEU A 18 -2.113 -3.334 -10.298 1.00 0.37 O ATOM 270 CB LEU A 18 -3.400 -0.439 -11.347 1.00 0.51 C ATOM 271 CG LEU A 18 -4.031 0.572 -10.388 1.00 0.76 C ATOM 272 CD1 LEU A 18 -5.018 1.463 -11.126 1.00 1.36 C ATOM 273 CD2 LEU A 18 -4.715 -0.146 -9.235 1.00 1.64 C ATOM 0 H LEU A 18 -1.243 0.506 -12.089 1.00 0.40 H new ATOM 0 HA LEU A 18 -1.966 -0.893 -9.810 1.00 0.41 H new ATOM 0 HB2 LEU A 18 -3.263 0.039 -12.317 1.00 0.51 H new ATOM 0 HB3 LEU A 18 -4.098 -1.263 -11.493 1.00 0.51 H new ATOM 0 HG LEU A 18 -3.241 1.202 -9.980 1.00 0.76 H new ATOM 0 HD11 LEU A 18 -5.457 2.176 -10.428 1.00 1.36 H new ATOM 0 HD12 LEU A 18 -4.499 2.003 -11.918 1.00 1.36 H new ATOM 0 HD13 LEU A 18 -5.806 0.850 -11.562 1.00 1.36 H new ATOM 0 HD21 LEU A 18 -5.159 0.587 -8.562 1.00 1.64 H new ATOM 0 HD22 LEU A 18 -5.495 -0.800 -9.625 1.00 1.64 H new ATOM 0 HD23 LEU A 18 -3.982 -0.741 -8.691 1.00 1.64 H new ATOM 285 N PRO A 19 -1.788 -2.895 -12.487 1.00 0.36 N ATOM 286 CA PRO A 19 -1.703 -4.307 -12.878 1.00 0.41 C ATOM 287 C PRO A 19 -0.747 -5.100 -11.993 1.00 0.39 C ATOM 288 O PRO A 19 -0.925 -6.302 -11.792 1.00 0.44 O ATOM 289 CB PRO A 19 -1.176 -4.247 -14.311 1.00 0.49 C ATOM 290 CG PRO A 19 -1.643 -2.933 -14.830 1.00 0.59 C ATOM 291 CD PRO A 19 -1.640 -1.995 -13.652 1.00 0.40 C ATOM 0 HA PRO A 19 -2.664 -4.813 -12.782 1.00 0.41 H new ATOM 0 HB2 PRO A 19 -0.089 -4.319 -14.336 1.00 0.49 H new ATOM 0 HB3 PRO A 19 -1.564 -5.070 -14.911 1.00 0.49 H new ATOM 0 HG2 PRO A 19 -0.985 -2.570 -15.619 1.00 0.59 H new ATOM 0 HG3 PRO A 19 -2.641 -3.016 -15.260 1.00 0.59 H new ATOM 0 HD2 PRO A 19 -0.715 -1.421 -13.600 1.00 0.40 H new ATOM 0 HD3 PRO A 19 -2.458 -1.277 -13.710 1.00 0.40 H new ATOM 299 N VAL A 20 0.266 -4.420 -11.466 1.00 0.38 N ATOM 300 CA VAL A 20 1.249 -5.060 -10.600 1.00 0.44 C ATOM 301 C VAL A 20 0.774 -5.077 -9.150 1.00 0.42 C ATOM 302 O VAL A 20 1.030 -6.031 -8.414 1.00 0.46 O ATOM 303 CB VAL A 20 2.614 -4.346 -10.676 1.00 0.51 C ATOM 304 CG1 VAL A 20 3.611 -4.996 -9.730 1.00 0.65 C ATOM 305 CG2 VAL A 20 3.141 -4.354 -12.103 1.00 0.56 C ATOM 0 H VAL A 20 0.428 -3.425 -11.624 1.00 0.38 H new ATOM 0 HA VAL A 20 1.365 -6.085 -10.953 1.00 0.44 H new ATOM 0 HB VAL A 20 2.478 -3.309 -10.368 1.00 0.51 H new ATOM 0 HG11 VAL A 20 4.568 -4.478 -9.798 1.00 0.65 H new ATOM 0 HG12 VAL A 20 3.237 -4.934 -8.708 1.00 0.65 H new ATOM 0 HG13 VAL A 20 3.744 -6.042 -10.005 1.00 0.65 H new ATOM 0 HG21 VAL A 20 4.105 -3.846 -12.138 1.00 0.56 H new ATOM 0 HG22 VAL A 20 3.261 -5.383 -12.441 1.00 0.56 H new ATOM 0 HG23 VAL A 20 2.435 -3.838 -12.754 1.00 0.56 H new ATOM 315 N ARG A 21 0.085 -4.015 -8.747 1.00 0.42 N ATOM 316 CA ARG A 21 -0.430 -3.905 -7.386 1.00 0.46 C ATOM 317 C ARG A 21 -1.383 -5.051 -7.070 1.00 0.39 C ATOM 318 O ARG A 21 -1.497 -5.477 -5.921 1.00 0.38 O ATOM 319 CB ARG A 21 -1.152 -2.571 -7.200 1.00 0.54 C ATOM 320 CG ARG A 21 -1.206 -2.107 -5.752 1.00 1.17 C ATOM 321 CD ARG A 21 0.037 -1.315 -5.373 1.00 0.77 C ATOM 322 NE ARG A 21 1.265 -2.016 -5.734 1.00 1.75 N ATOM 323 CZ ARG A 21 2.193 -2.387 -4.856 1.00 2.57 C ATOM 324 NH1 ARG A 21 2.037 -2.121 -3.566 1.00 2.82 N ATOM 325 NH2 ARG A 21 3.280 -3.024 -5.269 1.00 3.62 N ATOM 0 H ARG A 21 -0.130 -3.217 -9.344 1.00 0.42 H new ATOM 0 HA ARG A 21 0.416 -3.957 -6.701 1.00 0.46 H new ATOM 0 HB2 ARG A 21 -0.652 -1.810 -7.799 1.00 0.54 H new ATOM 0 HB3 ARG A 21 -2.169 -2.661 -7.583 1.00 0.54 H new ATOM 0 HG2 ARG A 21 -2.092 -1.491 -5.599 1.00 1.17 H new ATOM 0 HG3 ARG A 21 -1.302 -2.972 -5.095 1.00 1.17 H new ATOM 0 HD2 ARG A 21 0.014 -0.345 -5.870 1.00 0.77 H new ATOM 0 HD3 ARG A 21 0.031 -1.123 -4.300 1.00 0.77 H new ATOM 0 HE ARG A 21 1.421 -2.234 -6.718 1.00 1.75 H new ATOM 0 HH11 ARG A 21 1.203 -1.630 -3.244 1.00 2.82 H new ATOM 0 HH12 ARG A 21 2.751 -2.407 -2.896 1.00 2.82 H new ATOM 0 HH21 ARG A 21 3.405 -3.230 -6.260 1.00 3.62 H new ATOM 0 HH22 ARG A 21 3.991 -3.308 -4.596 1.00 3.62 H new ATOM 339 N ALA A 22 -2.066 -5.539 -8.097 1.00 0.40 N ATOM 340 CA ALA A 22 -3.018 -6.633 -7.940 1.00 0.40 C ATOM 341 C ALA A 22 -2.357 -7.866 -7.332 1.00 0.35 C ATOM 342 O ALA A 22 -3.032 -8.732 -6.775 1.00 0.37 O ATOM 343 CB ALA A 22 -3.643 -6.974 -9.282 1.00 0.48 C ATOM 0 H ALA A 22 -1.978 -5.193 -9.053 1.00 0.40 H new ATOM 0 HA ALA A 22 -3.799 -6.306 -7.254 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.352 -7.792 -9.156 1.00 0.48 H new ATOM 0 HB2 ALA A 22 -4.163 -6.100 -9.674 1.00 0.48 H new ATOM 0 HB3 ALA A 22 -2.863 -7.275 -9.981 1.00 0.48 H new ATOM 349 N GLN A 23 -1.034 -7.938 -7.441 1.00 0.36 N ATOM 350 CA GLN A 23 -0.282 -9.065 -6.900 1.00 0.39 C ATOM 351 C GLN A 23 -0.331 -9.074 -5.376 1.00 0.34 C ATOM 352 O GLN A 23 -0.733 -10.064 -4.764 1.00 0.42 O ATOM 353 CB GLN A 23 1.171 -9.007 -7.373 1.00 0.49 C ATOM 354 CG GLN A 23 1.838 -10.369 -7.468 1.00 0.96 C ATOM 355 CD GLN A 23 3.284 -10.343 -7.012 1.00 1.44 C ATOM 356 OE1 GLN A 23 3.671 -11.067 -6.096 1.00 2.14 O ATOM 357 NE2 GLN A 23 4.092 -9.505 -7.653 1.00 2.10 N ATOM 0 H GLN A 23 -0.461 -7.229 -7.899 1.00 0.36 H new ATOM 0 HA GLN A 23 -0.742 -9.984 -7.265 1.00 0.39 H new ATOM 0 HB2 GLN A 23 1.207 -8.526 -8.351 1.00 0.49 H new ATOM 0 HB3 GLN A 23 1.742 -8.380 -6.688 1.00 0.49 H new ATOM 0 HG2 GLN A 23 1.283 -11.085 -6.862 1.00 0.96 H new ATOM 0 HG3 GLN A 23 1.792 -10.721 -8.499 1.00 0.96 H new ATOM 0 HE21 GLN A 23 3.728 -8.923 -8.407 1.00 2.10 H new ATOM 0 HE22 GLN A 23 5.076 -9.444 -7.391 1.00 2.10 H new ATOM 366 N LEU A 24 0.081 -7.965 -4.768 1.00 0.29 N ATOM 367 CA LEU A 24 0.087 -7.845 -3.314 1.00 0.30 C ATOM 368 C LEU A 24 -1.329 -7.655 -2.780 1.00 0.30 C ATOM 369 O LEU A 24 -1.644 -8.078 -1.668 1.00 0.31 O ATOM 370 CB LEU A 24 0.975 -6.672 -2.879 1.00 0.38 C ATOM 371 CG LEU A 24 1.195 -6.518 -1.369 1.00 0.43 C ATOM 372 CD1 LEU A 24 0.082 -5.683 -0.759 1.00 1.51 C ATOM 373 CD2 LEU A 24 1.306 -7.878 -0.693 1.00 1.40 C ATOM 0 H LEU A 24 0.415 -7.137 -5.260 1.00 0.29 H new ATOM 0 HA LEU A 24 0.492 -8.768 -2.899 1.00 0.30 H new ATOM 0 HB2 LEU A 24 1.948 -6.782 -3.358 1.00 0.38 H new ATOM 0 HB3 LEU A 24 0.535 -5.749 -3.258 1.00 0.38 H new ATOM 0 HG LEU A 24 2.138 -5.997 -1.206 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.250 -5.581 0.313 1.00 1.51 H new ATOM 0 HD12 LEU A 24 0.073 -4.696 -1.221 1.00 1.51 H new ATOM 0 HD13 LEU A 24 -0.876 -6.173 -0.931 1.00 1.51 H new ATOM 0 HD21 LEU A 24 1.462 -7.741 0.377 1.00 1.40 H new ATOM 0 HD22 LEU A 24 0.388 -8.442 -0.857 1.00 1.40 H new ATOM 0 HD23 LEU A 24 2.148 -8.426 -1.115 1.00 1.40 H new ATOM 385 N CYS A 25 -2.181 -7.019 -3.578 1.00 0.34 N ATOM 386 CA CYS A 25 -3.563 -6.773 -3.178 1.00 0.39 C ATOM 387 C CYS A 25 -4.275 -8.088 -2.886 1.00 0.39 C ATOM 388 O CYS A 25 -4.974 -8.221 -1.882 1.00 0.42 O ATOM 389 CB CYS A 25 -4.305 -6.006 -4.274 1.00 0.47 C ATOM 390 SG CYS A 25 -4.054 -4.216 -4.222 1.00 0.55 S ATOM 0 H CYS A 25 -1.940 -6.665 -4.504 1.00 0.34 H new ATOM 0 HA CYS A 25 -3.557 -6.170 -2.270 1.00 0.39 H new ATOM 0 HB2 CYS A 25 -3.982 -6.379 -5.246 1.00 0.47 H new ATOM 0 HB3 CYS A 25 -5.371 -6.215 -4.190 1.00 0.47 H new ATOM 0 HG CYS A 25 -4.136 -3.731 -5.425 1.00 0.55 H new ATOM 396 N ALA A 26 -4.090 -9.056 -3.776 1.00 0.40 N ATOM 397 CA ALA A 26 -4.699 -10.371 -3.618 1.00 0.45 C ATOM 398 C ALA A 26 -4.215 -11.042 -2.341 1.00 0.42 C ATOM 399 O ALA A 26 -4.996 -11.641 -1.601 1.00 0.46 O ATOM 400 CB ALA A 26 -4.372 -11.240 -4.820 1.00 0.52 C ATOM 0 H ALA A 26 -3.521 -8.954 -4.617 1.00 0.40 H new ATOM 0 HA ALA A 26 -5.779 -10.245 -3.549 1.00 0.45 H new ATOM 0 HB1 ALA A 26 -4.830 -12.221 -4.695 1.00 0.52 H new ATOM 0 HB2 ALA A 26 -4.760 -10.771 -5.724 1.00 0.52 H new ATOM 0 HB3 ALA A 26 -3.291 -11.353 -4.904 1.00 0.52 H new ATOM 406 N HIS A 27 -2.913 -10.934 -2.095 1.00 0.37 N ATOM 407 CA HIS A 27 -2.295 -11.524 -0.916 1.00 0.37 C ATOM 408 C HIS A 27 -2.905 -10.957 0.364 1.00 0.38 C ATOM 409 O HIS A 27 -3.374 -11.703 1.223 1.00 0.44 O ATOM 410 CB HIS A 27 -0.789 -11.265 -0.945 1.00 0.37 C ATOM 411 CG HIS A 27 -0.070 -11.727 0.285 1.00 0.42 C ATOM 412 ND1 HIS A 27 0.437 -11.030 1.330 1.00 0.62 N flip ATOM 413 CD2 HIS A 27 0.202 -13.053 0.544 1.00 0.55 C flip ATOM 414 CE1 HIS A 27 0.999 -11.939 2.191 1.00 0.72 C flip ATOM 415 NE2 HIS A 27 0.844 -13.153 1.694 1.00 0.68 N flip ATOM 0 H HIS A 27 -2.262 -10.438 -2.704 1.00 0.37 H new ATOM 0 HA HIS A 27 -2.478 -12.598 -0.927 1.00 0.37 H new ATOM 0 HB2 HIS A 27 -0.361 -11.765 -1.814 1.00 0.37 H new ATOM 0 HB3 HIS A 27 -0.616 -10.197 -1.075 1.00 0.37 H new ATOM 0 HD2 HIS A 27 -0.068 -13.882 -0.094 1.00 0.55 H new ATOM 0 HE1 HIS A 27 1.489 -11.700 3.124 1.00 0.72 H new ATOM 0 HE2 HIS A 27 1.165 -14.020 2.125 1.00 0.68 H new ATOM 424 N LEU A 28 -2.888 -9.632 0.481 1.00 0.37 N ATOM 425 CA LEU A 28 -3.437 -8.955 1.650 1.00 0.45 C ATOM 426 C LEU A 28 -4.913 -9.298 1.836 1.00 0.49 C ATOM 427 O LEU A 28 -5.423 -9.302 2.956 1.00 0.51 O ATOM 428 CB LEU A 28 -3.268 -7.439 1.511 1.00 0.51 C ATOM 429 CG LEU A 28 -2.009 -6.855 2.160 1.00 0.56 C ATOM 430 CD1 LEU A 28 -2.106 -6.927 3.677 1.00 1.09 C ATOM 431 CD2 LEU A 28 -0.763 -7.577 1.668 1.00 0.99 C ATOM 0 H LEU A 28 -2.498 -9.005 -0.223 1.00 0.37 H new ATOM 0 HA LEU A 28 -2.890 -9.298 2.528 1.00 0.45 H new ATOM 0 HB2 LEU A 28 -3.259 -7.187 0.450 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -4.140 -6.952 1.947 1.00 0.51 H new ATOM 0 HG LEU A 28 -1.932 -5.807 1.870 1.00 0.56 H new ATOM 0 HD11 LEU A 28 -1.203 -6.508 4.120 1.00 1.09 H new ATOM 0 HD12 LEU A 28 -2.973 -6.358 4.014 1.00 1.09 H new ATOM 0 HD13 LEU A 28 -2.212 -7.967 3.986 1.00 1.09 H new ATOM 0 HD21 LEU A 28 0.119 -7.146 2.142 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -0.831 -8.635 1.923 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -0.683 -7.469 0.586 1.00 0.99 H new ATOM 443 N ASP A 29 -5.592 -9.581 0.729 1.00 0.60 N ATOM 444 CA ASP A 29 -7.009 -9.925 0.768 1.00 0.69 C ATOM 445 C ASP A 29 -7.215 -11.317 1.358 1.00 0.57 C ATOM 446 O ASP A 29 -8.207 -11.572 2.041 1.00 0.55 O ATOM 447 CB ASP A 29 -7.614 -9.860 -0.636 1.00 0.94 C ATOM 448 CG ASP A 29 -9.018 -10.428 -0.686 1.00 0.97 C ATOM 449 OD1 ASP A 29 -9.930 -9.814 -0.094 1.00 1.20 O ATOM 450 OD2 ASP A 29 -9.206 -11.489 -1.318 1.00 1.12 O ATOM 0 H ASP A 29 -5.184 -9.579 -0.206 1.00 0.60 H new ATOM 0 HA ASP A 29 -7.514 -9.200 1.406 1.00 0.69 H new ATOM 0 HB2 ASP A 29 -7.632 -8.824 -0.974 1.00 0.94 H new ATOM 0 HB3 ASP A 29 -6.977 -10.410 -1.329 1.00 0.94 H new ATOM 455 N ALA A 30 -6.270 -12.213 1.088 1.00 0.56 N ATOM 456 CA ALA A 30 -6.347 -13.579 1.591 1.00 0.58 C ATOM 457 C ALA A 30 -6.171 -13.614 3.105 1.00 0.46 C ATOM 458 O ALA A 30 -6.834 -14.387 3.798 1.00 0.54 O ATOM 459 CB ALA A 30 -5.297 -14.450 0.916 1.00 0.68 C ATOM 0 H ALA A 30 -5.443 -12.017 0.524 1.00 0.56 H new ATOM 0 HA ALA A 30 -7.336 -13.973 1.355 1.00 0.58 H new ATOM 0 HB1 ALA A 30 -5.366 -15.467 1.301 1.00 0.68 H new ATOM 0 HB2 ALA A 30 -5.468 -14.457 -0.161 1.00 0.68 H new ATOM 0 HB3 ALA A 30 -4.304 -14.050 1.123 1.00 0.68 H new ATOM 465 N LEU A 31 -5.276 -12.773 3.611 1.00 0.37 N ATOM 466 CA LEU A 31 -5.013 -12.706 5.043 1.00 0.40 C ATOM 467 C LEU A 31 -6.183 -12.064 5.782 1.00 0.40 C ATOM 468 O LEU A 31 -6.225 -12.061 7.012 1.00 0.45 O ATOM 469 CB LEU A 31 -3.728 -11.922 5.310 1.00 0.45 C ATOM 470 CG LEU A 31 -2.471 -12.780 5.457 1.00 0.64 C ATOM 471 CD1 LEU A 31 -1.931 -13.178 4.091 1.00 1.10 C ATOM 472 CD2 LEU A 31 -1.411 -12.037 6.255 1.00 1.16 C ATOM 0 H LEU A 31 -4.720 -12.128 3.050 1.00 0.37 H new ATOM 0 HA LEU A 31 -4.890 -13.724 5.414 1.00 0.40 H new ATOM 0 HB2 LEU A 31 -3.575 -11.215 4.495 1.00 0.45 H new ATOM 0 HB3 LEU A 31 -3.859 -11.336 6.220 1.00 0.45 H new ATOM 0 HG LEU A 31 -2.736 -13.689 5.998 1.00 0.64 H new ATOM 0 HD11 LEU A 31 -1.037 -13.788 4.217 1.00 1.10 H new ATOM 0 HD12 LEU A 31 -2.687 -13.750 3.553 1.00 1.10 H new ATOM 0 HD13 LEU A 31 -1.682 -12.282 3.523 1.00 1.10 H new ATOM 0 HD21 LEU A 31 -0.523 -12.662 6.350 1.00 1.16 H new ATOM 0 HD22 LEU A 31 -1.150 -11.112 5.741 1.00 1.16 H new ATOM 0 HD23 LEU A 31 -1.799 -11.804 7.247 1.00 1.16 H new ATOM 484 N ASP A 32 -7.130 -11.522 5.019 1.00 0.40 N ATOM 485 CA ASP A 32 -8.307 -10.875 5.594 1.00 0.46 C ATOM 486 C ASP A 32 -7.908 -9.802 6.603 1.00 0.46 C ATOM 487 O ASP A 32 -8.210 -9.909 7.792 1.00 0.57 O ATOM 488 CB ASP A 32 -9.208 -11.915 6.265 1.00 0.52 C ATOM 489 CG ASP A 32 -9.399 -13.152 5.410 1.00 1.20 C ATOM 490 OD1 ASP A 32 -9.715 -13.003 4.211 1.00 1.57 O ATOM 491 OD2 ASP A 32 -9.230 -14.271 5.939 1.00 2.03 O ATOM 0 H ASP A 32 -7.105 -11.518 3.999 1.00 0.40 H new ATOM 0 HA ASP A 32 -8.856 -10.394 4.784 1.00 0.46 H new ATOM 0 HB2 ASP A 32 -8.775 -12.202 7.223 1.00 0.52 H new ATOM 0 HB3 ASP A 32 -10.180 -11.468 6.475 1.00 0.52 H new ATOM 496 N VAL A 33 -7.227 -8.767 6.120 1.00 0.42 N ATOM 497 CA VAL A 33 -6.787 -7.673 6.978 1.00 0.43 C ATOM 498 C VAL A 33 -7.015 -6.323 6.308 1.00 0.42 C ATOM 499 O VAL A 33 -6.402 -5.322 6.682 1.00 0.52 O ATOM 500 CB VAL A 33 -5.297 -7.807 7.343 1.00 0.48 C ATOM 501 CG1 VAL A 33 -5.085 -8.960 8.312 1.00 0.54 C ATOM 502 CG2 VAL A 33 -4.453 -7.995 6.092 1.00 0.50 C ATOM 0 H VAL A 33 -6.968 -8.663 5.139 1.00 0.42 H new ATOM 0 HA VAL A 33 -7.382 -7.729 7.890 1.00 0.43 H new ATOM 0 HB VAL A 33 -4.980 -6.886 7.833 1.00 0.48 H new ATOM 0 HG11 VAL A 33 -4.026 -9.039 8.558 1.00 0.54 H new ATOM 0 HG12 VAL A 33 -5.657 -8.780 9.222 1.00 0.54 H new ATOM 0 HG13 VAL A 33 -5.420 -9.889 7.851 1.00 0.54 H new ATOM 0 HG21 VAL A 33 -3.404 -8.088 6.372 1.00 0.50 H new ATOM 0 HG22 VAL A 33 -4.771 -8.898 5.571 1.00 0.50 H new ATOM 0 HG23 VAL A 33 -4.579 -7.134 5.435 1.00 0.50 H new ATOM 512 N TRP A 34 -7.900 -6.300 5.316 1.00 0.39 N ATOM 513 CA TRP A 34 -8.208 -5.071 4.594 1.00 0.38 C ATOM 514 C TRP A 34 -8.793 -4.019 5.533 1.00 0.33 C ATOM 515 O TRP A 34 -8.536 -2.825 5.379 1.00 0.34 O ATOM 516 CB TRP A 34 -9.182 -5.356 3.447 1.00 0.40 C ATOM 517 CG TRP A 34 -10.560 -5.722 3.906 1.00 0.39 C ATOM 518 CD1 TRP A 34 -10.952 -6.901 4.472 1.00 0.47 C ATOM 519 CD2 TRP A 34 -11.733 -4.902 3.837 1.00 0.37 C ATOM 520 NE1 TRP A 34 -12.295 -6.864 4.761 1.00 0.50 N ATOM 521 CE2 TRP A 34 -12.797 -5.647 4.380 1.00 0.44 C ATOM 522 CE3 TRP A 34 -11.985 -3.608 3.371 1.00 0.38 C ATOM 523 CZ2 TRP A 34 -14.091 -5.140 4.467 1.00 0.50 C ATOM 524 CZ3 TRP A 34 -13.270 -3.108 3.459 1.00 0.45 C ATOM 525 CH2 TRP A 34 -14.309 -3.873 4.004 1.00 0.50 C ATOM 0 H TRP A 34 -8.416 -7.119 4.994 1.00 0.39 H new ATOM 0 HA TRP A 34 -7.279 -4.680 4.179 1.00 0.38 H new ATOM 0 HB2 TRP A 34 -9.243 -4.476 2.807 1.00 0.40 H new ATOM 0 HB3 TRP A 34 -8.784 -6.167 2.837 1.00 0.40 H new ATOM 0 HD1 TRP A 34 -10.301 -7.741 4.665 1.00 0.47 H new ATOM 0 HE1 TRP A 34 -12.831 -7.619 5.189 1.00 0.50 H new ATOM 0 HE3 TRP A 34 -11.190 -3.010 2.950 1.00 0.38 H new ATOM 0 HZ2 TRP A 34 -14.894 -5.728 4.886 1.00 0.50 H new ATOM 0 HZ3 TRP A 34 -13.477 -2.110 3.101 1.00 0.45 H new ATOM 0 HH2 TRP A 34 -15.302 -3.453 4.059 1.00 0.50 H new ATOM 536 N GLN A 35 -9.580 -4.472 6.504 1.00 0.32 N ATOM 537 CA GLN A 35 -10.198 -3.572 7.470 1.00 0.33 C ATOM 538 C GLN A 35 -9.139 -2.859 8.303 1.00 0.32 C ATOM 539 O GLN A 35 -9.318 -1.707 8.701 1.00 0.35 O ATOM 540 CB GLN A 35 -11.149 -4.345 8.386 1.00 0.38 C ATOM 541 CG GLN A 35 -12.126 -3.457 9.138 1.00 1.12 C ATOM 542 CD GLN A 35 -12.950 -4.225 10.153 1.00 1.61 C ATOM 543 OE1 GLN A 35 -12.299 -5.118 10.890 1.00 2.15 O flip ATOM 544 NE2 GLN A 35 -14.157 -4.018 10.275 1.00 2.32 N flip ATOM 0 H GLN A 35 -9.805 -5.457 6.642 1.00 0.32 H new ATOM 0 HA GLN A 35 -10.766 -2.823 6.918 1.00 0.33 H new ATOM 0 HB2 GLN A 35 -11.710 -5.064 7.789 1.00 0.38 H new ATOM 0 HB3 GLN A 35 -10.563 -4.916 9.106 1.00 0.38 H new ATOM 0 HG2 GLN A 35 -11.575 -2.666 9.647 1.00 1.12 H new ATOM 0 HG3 GLN A 35 -12.794 -2.973 8.425 1.00 1.12 H new ATOM 0 HE21 GLN A 35 -14.617 -3.322 9.688 1.00 2.32 H new ATOM 0 HE22 GLN A 35 -14.697 -4.542 10.963 1.00 2.32 H new ATOM 553 N GLN A 36 -8.035 -3.552 8.562 1.00 0.33 N ATOM 554 CA GLN A 36 -6.943 -2.986 9.346 1.00 0.38 C ATOM 555 C GLN A 36 -6.195 -1.928 8.550 1.00 0.37 C ATOM 556 O GLN A 36 -5.672 -0.972 9.117 1.00 0.46 O ATOM 557 CB GLN A 36 -5.979 -4.089 9.790 1.00 0.45 C ATOM 558 CG GLN A 36 -6.501 -4.919 10.951 1.00 1.54 C ATOM 559 CD GLN A 36 -7.562 -5.914 10.523 1.00 2.38 C ATOM 560 OE1 GLN A 36 -8.741 -5.576 10.420 1.00 3.29 O ATOM 561 NE2 GLN A 36 -7.147 -7.150 10.271 1.00 2.41 N ATOM 0 H GLN A 36 -7.873 -4.506 8.241 1.00 0.33 H new ATOM 0 HA GLN A 36 -7.371 -2.513 10.230 1.00 0.38 H new ATOM 0 HB2 GLN A 36 -5.778 -4.747 8.945 1.00 0.45 H new ATOM 0 HB3 GLN A 36 -5.029 -3.637 10.075 1.00 0.45 H new ATOM 0 HG2 GLN A 36 -5.671 -5.454 11.413 1.00 1.54 H new ATOM 0 HG3 GLN A 36 -6.915 -4.256 11.710 1.00 1.54 H new ATOM 0 HE21 GLN A 36 -6.160 -7.386 10.369 1.00 2.41 H new ATOM 0 HE22 GLN A 36 -7.816 -7.863 9.979 1.00 2.41 H new ATOM 570 N LEU A 37 -6.148 -2.102 7.233 1.00 0.37 N ATOM 571 CA LEU A 37 -5.466 -1.152 6.365 1.00 0.40 C ATOM 572 C LEU A 37 -6.144 0.213 6.429 1.00 0.38 C ATOM 573 O LEU A 37 -5.507 1.221 6.736 1.00 0.42 O ATOM 574 CB LEU A 37 -5.447 -1.663 4.923 1.00 0.43 C ATOM 575 CG LEU A 37 -4.269 -2.577 4.578 1.00 0.46 C ATOM 576 CD1 LEU A 37 -4.547 -3.344 3.294 1.00 0.49 C ATOM 577 CD2 LEU A 37 -2.987 -1.769 4.452 1.00 0.65 C ATOM 0 H LEU A 37 -6.573 -2.891 6.746 1.00 0.37 H new ATOM 0 HA LEU A 37 -4.438 -1.048 6.713 1.00 0.40 H new ATOM 0 HB2 LEU A 37 -6.375 -2.203 4.732 1.00 0.43 H new ATOM 0 HB3 LEU A 37 -5.432 -0.806 4.250 1.00 0.43 H new ATOM 0 HG LEU A 37 -4.143 -3.297 5.387 1.00 0.46 H new ATOM 0 HD11 LEU A 37 -3.699 -3.989 3.064 1.00 0.49 H new ATOM 0 HD12 LEU A 37 -5.442 -3.953 3.421 1.00 0.49 H new ATOM 0 HD13 LEU A 37 -4.700 -2.640 2.476 1.00 0.49 H new ATOM 0 HD21 LEU A 37 -2.160 -2.435 4.206 1.00 0.65 H new ATOM 0 HD22 LEU A 37 -3.101 -1.026 3.663 1.00 0.65 H new ATOM 0 HD23 LEU A 37 -2.780 -1.266 5.396 1.00 0.65 H new ATOM 589 N ALA A 38 -7.439 0.235 6.130 1.00 0.36 N ATOM 590 CA ALA A 38 -8.216 1.470 6.160 1.00 0.37 C ATOM 591 C ALA A 38 -8.033 2.212 7.481 1.00 0.36 C ATOM 592 O ALA A 38 -7.604 3.366 7.502 1.00 0.41 O ATOM 593 CB ALA A 38 -9.688 1.169 5.923 1.00 0.39 C ATOM 0 H ALA A 38 -7.974 -0.591 5.863 1.00 0.36 H new ATOM 0 HA ALA A 38 -7.851 2.116 5.362 1.00 0.37 H new ATOM 0 HB1 ALA A 38 -10.258 2.098 5.948 1.00 0.39 H new ATOM 0 HB2 ALA A 38 -9.810 0.694 4.950 1.00 0.39 H new ATOM 0 HB3 ALA A 38 -10.052 0.499 6.702 1.00 0.39 H new ATOM 599 N THR A 39 -8.364 1.541 8.581 1.00 0.33 N ATOM 600 CA THR A 39 -8.246 2.135 9.909 1.00 0.36 C ATOM 601 C THR A 39 -6.806 2.533 10.224 1.00 0.37 C ATOM 602 O THR A 39 -6.567 3.515 10.927 1.00 0.40 O ATOM 603 CB THR A 39 -8.747 1.174 11.001 1.00 0.39 C ATOM 604 OG1 THR A 39 -9.862 0.417 10.516 1.00 0.36 O ATOM 605 CG2 THR A 39 -9.154 1.940 12.251 1.00 0.51 C ATOM 0 H THR A 39 -8.717 0.584 8.578 1.00 0.33 H new ATOM 0 HA THR A 39 -8.869 3.030 9.902 1.00 0.36 H new ATOM 0 HB THR A 39 -7.933 0.496 11.257 1.00 0.39 H new ATOM 0 HG1 THR A 39 -9.537 -0.372 10.033 1.00 0.36 H new ATOM 0 HG21 THR A 39 -9.505 1.240 13.009 1.00 0.51 H new ATOM 0 HG22 THR A 39 -8.296 2.491 12.636 1.00 0.51 H new ATOM 0 HG23 THR A 39 -9.953 2.639 12.005 1.00 0.51 H new ATOM 613 N ALA A 40 -5.851 1.762 9.708 1.00 0.38 N ATOM 614 CA ALA A 40 -4.435 2.044 9.940 1.00 0.43 C ATOM 615 C ALA A 40 -4.071 3.461 9.510 1.00 0.42 C ATOM 616 O ALA A 40 -3.223 4.106 10.127 1.00 0.47 O ATOM 617 CB ALA A 40 -3.564 1.035 9.208 1.00 0.47 C ATOM 0 H ALA A 40 -6.030 0.941 9.129 1.00 0.38 H new ATOM 0 HA ALA A 40 -4.253 1.959 11.011 1.00 0.43 H new ATOM 0 HB1 ALA A 40 -2.513 1.260 9.392 1.00 0.47 H new ATOM 0 HB2 ALA A 40 -3.789 0.031 9.569 1.00 0.47 H new ATOM 0 HB3 ALA A 40 -3.765 1.089 8.138 1.00 0.47 H new ATOM 623 N VAL A 41 -4.715 3.944 8.451 1.00 0.38 N ATOM 624 CA VAL A 41 -4.450 5.285 7.946 1.00 0.40 C ATOM 625 C VAL A 41 -5.572 6.245 8.323 1.00 0.41 C ATOM 626 O VAL A 41 -5.582 7.401 7.899 1.00 0.47 O ATOM 627 CB VAL A 41 -4.278 5.289 6.415 1.00 0.42 C ATOM 628 CG1 VAL A 41 -3.064 4.466 6.013 1.00 0.50 C ATOM 629 CG2 VAL A 41 -5.534 4.769 5.734 1.00 0.45 C ATOM 0 H VAL A 41 -5.422 3.427 7.928 1.00 0.38 H new ATOM 0 HA VAL A 41 -3.520 5.617 8.407 1.00 0.40 H new ATOM 0 HB VAL A 41 -4.116 6.316 6.089 1.00 0.42 H new ATOM 0 HG11 VAL A 41 -2.958 4.480 4.928 1.00 0.50 H new ATOM 0 HG12 VAL A 41 -2.170 4.889 6.471 1.00 0.50 H new ATOM 0 HG13 VAL A 41 -3.193 3.438 6.352 1.00 0.50 H new ATOM 0 HG21 VAL A 41 -5.393 4.780 4.653 1.00 0.45 H new ATOM 0 HG22 VAL A 41 -5.731 3.749 6.064 1.00 0.45 H new ATOM 0 HG23 VAL A 41 -6.380 5.405 5.996 1.00 0.45 H new ATOM 639 N LYS A 42 -6.516 5.754 9.121 1.00 0.38 N ATOM 640 CA LYS A 42 -7.649 6.559 9.565 1.00 0.41 C ATOM 641 C LYS A 42 -8.438 7.097 8.375 1.00 0.43 C ATOM 642 O LYS A 42 -8.102 8.140 7.814 1.00 0.53 O ATOM 643 CB LYS A 42 -7.171 7.718 10.442 1.00 0.51 C ATOM 644 CG LYS A 42 -7.766 7.707 11.841 1.00 0.77 C ATOM 645 CD LYS A 42 -8.780 8.826 12.026 1.00 1.05 C ATOM 646 CE LYS A 42 -10.097 8.504 11.339 1.00 1.32 C ATOM 647 NZ LYS A 42 -10.997 7.702 12.211 1.00 2.14 N ATOM 0 H LYS A 42 -6.518 4.797 9.475 1.00 0.38 H new ATOM 0 HA LYS A 42 -8.306 5.917 10.152 1.00 0.41 H new ATOM 0 HB2 LYS A 42 -6.084 7.681 10.518 1.00 0.51 H new ATOM 0 HB3 LYS A 42 -7.425 8.660 9.955 1.00 0.51 H new ATOM 0 HG2 LYS A 42 -8.246 6.746 12.026 1.00 0.77 H new ATOM 0 HG3 LYS A 42 -6.969 7.812 12.577 1.00 0.77 H new ATOM 0 HD2 LYS A 42 -8.954 8.989 13.090 1.00 1.05 H new ATOM 0 HD3 LYS A 42 -8.376 9.755 11.623 1.00 1.05 H new ATOM 0 HE2 LYS A 42 -10.596 9.431 11.058 1.00 1.32 H new ATOM 0 HE3 LYS A 42 -9.901 7.956 10.418 1.00 1.32 H new ATOM 0 HZ1 LYS A 42 -11.884 7.504 11.705 1.00 2.14 H new ATOM 0 HZ2 LYS A 42 -10.532 6.805 12.459 1.00 2.14 H new ATOM 0 HZ3 LYS A 42 -11.205 8.235 13.079 1.00 2.14 H new ATOM 661 N LEU A 43 -9.489 6.376 7.996 1.00 0.41 N ATOM 662 CA LEU A 43 -10.324 6.783 6.873 1.00 0.49 C ATOM 663 C LEU A 43 -11.793 6.815 7.275 1.00 0.49 C ATOM 664 O LEU A 43 -12.183 6.220 8.279 1.00 0.52 O ATOM 665 CB LEU A 43 -10.126 5.833 5.690 1.00 0.56 C ATOM 666 CG LEU A 43 -9.154 6.328 4.618 1.00 0.63 C ATOM 667 CD1 LEU A 43 -8.543 5.154 3.868 1.00 0.78 C ATOM 668 CD2 LEU A 43 -9.860 7.271 3.655 1.00 1.03 C ATOM 0 H LEU A 43 -9.781 5.510 8.449 1.00 0.41 H new ATOM 0 HA LEU A 43 -10.025 7.788 6.574 1.00 0.49 H new ATOM 0 HB2 LEU A 43 -9.769 4.875 6.069 1.00 0.56 H new ATOM 0 HB3 LEU A 43 -11.094 5.650 5.224 1.00 0.56 H new ATOM 0 HG LEU A 43 -8.349 6.876 5.108 1.00 0.63 H new ATOM 0 HD11 LEU A 43 -7.854 5.526 3.109 1.00 0.78 H new ATOM 0 HD12 LEU A 43 -8.003 4.517 4.568 1.00 0.78 H new ATOM 0 HD13 LEU A 43 -9.334 4.577 3.389 1.00 0.78 H new ATOM 0 HD21 LEU A 43 -9.154 7.614 2.899 1.00 1.03 H new ATOM 0 HD22 LEU A 43 -10.684 6.747 3.171 1.00 1.03 H new ATOM 0 HD23 LEU A 43 -10.248 8.129 4.204 1.00 1.03 H new ATOM 680 N TYR A 44 -12.601 7.513 6.485 1.00 0.50 N ATOM 681 CA TYR A 44 -14.026 7.619 6.762 1.00 0.53 C ATOM 682 C TYR A 44 -14.721 6.278 6.529 1.00 0.48 C ATOM 683 O TYR A 44 -14.438 5.591 5.547 1.00 0.48 O ATOM 684 CB TYR A 44 -14.660 8.697 5.884 1.00 0.60 C ATOM 685 CG TYR A 44 -14.421 10.103 6.387 1.00 0.74 C ATOM 686 CD1 TYR A 44 -13.260 10.791 6.056 1.00 0.91 C ATOM 687 CD2 TYR A 44 -15.355 10.742 7.192 1.00 0.94 C ATOM 688 CE1 TYR A 44 -13.037 12.075 6.514 1.00 1.10 C ATOM 689 CE2 TYR A 44 -15.140 12.026 7.653 1.00 1.14 C ATOM 690 CZ TYR A 44 -13.979 12.686 7.316 1.00 1.16 C ATOM 691 OH TYR A 44 -13.761 13.968 7.768 1.00 1.41 O ATOM 0 H TYR A 44 -12.293 8.012 5.650 1.00 0.50 H new ATOM 0 HA TYR A 44 -14.151 7.898 7.808 1.00 0.53 H new ATOM 0 HB2 TYR A 44 -14.264 8.609 4.872 1.00 0.60 H new ATOM 0 HB3 TYR A 44 -15.734 8.519 5.823 1.00 0.60 H new ATOM 0 HD1 TYR A 44 -12.520 10.314 5.430 1.00 0.91 H new ATOM 0 HD2 TYR A 44 -16.265 10.226 7.462 1.00 0.94 H new ATOM 0 HE1 TYR A 44 -12.131 12.598 6.246 1.00 1.10 H new ATOM 0 HE2 TYR A 44 -15.879 12.510 8.275 1.00 1.14 H new ATOM 0 HH TYR A 44 -14.519 14.254 8.320 1.00 1.41 H new ATOM 701 N PRO A 45 -15.641 5.883 7.431 1.00 0.62 N ATOM 702 CA PRO A 45 -16.368 4.614 7.311 1.00 0.65 C ATOM 703 C PRO A 45 -17.153 4.517 6.009 1.00 0.65 C ATOM 704 O PRO A 45 -17.496 3.423 5.560 1.00 0.70 O ATOM 705 CB PRO A 45 -17.317 4.623 8.515 1.00 0.86 C ATOM 706 CG PRO A 45 -16.703 5.581 9.475 1.00 1.32 C ATOM 707 CD PRO A 45 -16.048 6.635 8.632 1.00 0.87 C ATOM 0 HA PRO A 45 -15.691 3.759 7.298 1.00 0.65 H new ATOM 0 HB2 PRO A 45 -18.319 4.940 8.226 1.00 0.86 H new ATOM 0 HB3 PRO A 45 -17.410 3.629 8.953 1.00 0.86 H new ATOM 0 HG2 PRO A 45 -17.457 6.016 10.130 1.00 1.32 H new ATOM 0 HG3 PRO A 45 -15.975 5.082 10.114 1.00 1.32 H new ATOM 0 HD2 PRO A 45 -16.736 7.445 8.389 1.00 0.87 H new ATOM 0 HD3 PRO A 45 -15.193 7.084 9.137 1.00 0.87 H new ATOM 715 N ASP A 46 -17.435 5.668 5.406 1.00 0.67 N ATOM 716 CA ASP A 46 -18.179 5.711 4.152 1.00 0.74 C ATOM 717 C ASP A 46 -17.317 5.203 2.999 1.00 0.69 C ATOM 718 O ASP A 46 -17.828 4.640 2.030 1.00 0.76 O ATOM 719 CB ASP A 46 -18.659 7.137 3.865 1.00 0.89 C ATOM 720 CG ASP A 46 -17.677 7.926 3.022 1.00 1.26 C ATOM 721 OD1 ASP A 46 -16.680 8.427 3.584 1.00 1.77 O ATOM 722 OD2 ASP A 46 -17.903 8.044 1.800 1.00 2.01 O ATOM 0 H ASP A 46 -17.160 6.582 5.765 1.00 0.67 H new ATOM 0 HA ASP A 46 -19.049 5.061 4.247 1.00 0.74 H new ATOM 0 HB2 ASP A 46 -19.620 7.096 3.353 1.00 0.89 H new ATOM 0 HB3 ASP A 46 -18.822 7.658 4.808 1.00 0.89 H new ATOM 727 N GLN A 47 -16.008 5.407 3.112 1.00 0.63 N ATOM 728 CA GLN A 47 -15.073 4.964 2.086 1.00 0.68 C ATOM 729 C GLN A 47 -14.813 3.467 2.210 1.00 0.61 C ATOM 730 O GLN A 47 -14.763 2.750 1.210 1.00 0.65 O ATOM 731 CB GLN A 47 -13.755 5.734 2.195 1.00 0.75 C ATOM 732 CG GLN A 47 -13.926 7.244 2.151 1.00 0.78 C ATOM 733 CD GLN A 47 -13.528 7.837 0.814 1.00 1.21 C ATOM 734 OE1 GLN A 47 -12.345 7.921 0.486 1.00 1.94 O ATOM 735 NE2 GLN A 47 -14.518 8.255 0.033 1.00 1.56 N ATOM 0 H GLN A 47 -15.571 5.877 3.905 1.00 0.63 H new ATOM 0 HA GLN A 47 -15.517 5.163 1.111 1.00 0.68 H new ATOM 0 HB2 GLN A 47 -13.260 5.460 3.127 1.00 0.75 H new ATOM 0 HB3 GLN A 47 -13.097 5.428 1.382 1.00 0.75 H new ATOM 0 HG2 GLN A 47 -14.966 7.494 2.360 1.00 0.78 H new ATOM 0 HG3 GLN A 47 -13.324 7.697 2.939 1.00 0.78 H new ATOM 0 HE21 GLN A 47 -15.485 8.166 0.344 1.00 1.56 H new ATOM 0 HE22 GLN A 47 -14.311 8.665 -0.878 1.00 1.56 H new ATOM 744 N VAL A 48 -14.649 3.003 3.446 1.00 0.57 N ATOM 745 CA VAL A 48 -14.399 1.592 3.707 1.00 0.57 C ATOM 746 C VAL A 48 -15.592 0.741 3.280 1.00 0.55 C ATOM 747 O VAL A 48 -15.425 -0.345 2.723 1.00 0.51 O ATOM 748 CB VAL A 48 -14.110 1.337 5.199 1.00 0.61 C ATOM 749 CG1 VAL A 48 -13.648 -0.096 5.417 1.00 0.88 C ATOM 750 CG2 VAL A 48 -13.073 2.322 5.718 1.00 0.75 C ATOM 0 H VAL A 48 -14.685 3.586 4.282 1.00 0.57 H new ATOM 0 HA VAL A 48 -13.522 1.311 3.124 1.00 0.57 H new ATOM 0 HB VAL A 48 -15.033 1.486 5.759 1.00 0.61 H new ATOM 0 HG11 VAL A 48 -13.449 -0.257 6.477 1.00 0.88 H new ATOM 0 HG12 VAL A 48 -14.426 -0.784 5.086 1.00 0.88 H new ATOM 0 HG13 VAL A 48 -12.738 -0.276 4.845 1.00 0.88 H new ATOM 0 HG21 VAL A 48 -12.882 2.127 6.773 1.00 0.75 H new ATOM 0 HG22 VAL A 48 -12.147 2.207 5.154 1.00 0.75 H new ATOM 0 HG23 VAL A 48 -13.446 3.339 5.599 1.00 0.75 H new ATOM 760 N GLU A 49 -16.792 1.246 3.549 1.00 0.60 N ATOM 761 CA GLU A 49 -18.020 0.543 3.195 1.00 0.63 C ATOM 762 C GLU A 49 -18.104 0.320 1.688 1.00 0.57 C ATOM 763 O GLU A 49 -18.532 -0.740 1.229 1.00 0.57 O ATOM 764 CB GLU A 49 -19.237 1.336 3.673 1.00 0.73 C ATOM 765 CG GLU A 49 -20.422 0.464 4.055 1.00 0.87 C ATOM 766 CD GLU A 49 -21.472 1.220 4.846 1.00 1.55 C ATOM 767 OE1 GLU A 49 -21.143 2.292 5.396 1.00 1.73 O ATOM 768 OE2 GLU A 49 -22.623 0.740 4.914 1.00 2.44 O ATOM 0 H GLU A 49 -16.940 2.142 4.013 1.00 0.60 H new ATOM 0 HA GLU A 49 -18.010 -0.429 3.687 1.00 0.63 H new ATOM 0 HB2 GLU A 49 -18.950 1.941 4.533 1.00 0.73 H new ATOM 0 HB3 GLU A 49 -19.543 2.025 2.886 1.00 0.73 H new ATOM 0 HG2 GLU A 49 -20.876 0.058 3.151 1.00 0.87 H new ATOM 0 HG3 GLU A 49 -20.070 -0.384 4.643 1.00 0.87 H new ATOM 775 N GLN A 50 -17.693 1.328 0.926 1.00 0.56 N ATOM 776 CA GLN A 50 -17.719 1.253 -0.530 1.00 0.55 C ATOM 777 C GLN A 50 -16.873 0.086 -1.032 1.00 0.48 C ATOM 778 O GLN A 50 -17.157 -0.493 -2.081 1.00 0.56 O ATOM 779 CB GLN A 50 -17.213 2.564 -1.136 1.00 0.59 C ATOM 780 CG GLN A 50 -17.960 2.985 -2.391 1.00 0.91 C ATOM 781 CD GLN A 50 -17.268 2.532 -3.662 1.00 1.33 C ATOM 782 OE1 GLN A 50 -17.826 1.764 -4.447 1.00 2.12 O ATOM 783 NE2 GLN A 50 -16.046 3.006 -3.872 1.00 1.46 N ATOM 0 H GLN A 50 -17.337 2.210 1.295 1.00 0.56 H new ATOM 0 HA GLN A 50 -18.750 1.089 -0.843 1.00 0.55 H new ATOM 0 HB2 GLN A 50 -17.298 3.355 -0.391 1.00 0.59 H new ATOM 0 HB3 GLN A 50 -16.154 2.460 -1.372 1.00 0.59 H new ATOM 0 HG2 GLN A 50 -18.969 2.573 -2.364 1.00 0.91 H new ATOM 0 HG3 GLN A 50 -18.060 4.070 -2.403 1.00 0.91 H new ATOM 0 HE21 GLN A 50 -15.622 3.640 -3.195 1.00 1.46 H new ATOM 0 HE22 GLN A 50 -15.531 2.736 -4.710 1.00 1.46 H new ATOM 792 N ILE A 51 -15.833 -0.253 -0.276 1.00 0.40 N ATOM 793 CA ILE A 51 -14.945 -1.350 -0.642 1.00 0.38 C ATOM 794 C ILE A 51 -15.621 -2.701 -0.427 1.00 0.41 C ATOM 795 O ILE A 51 -15.617 -3.555 -1.312 1.00 0.47 O ATOM 796 CB ILE A 51 -13.634 -1.307 0.168 1.00 0.35 C ATOM 797 CG1 ILE A 51 -13.027 0.096 0.123 1.00 0.39 C ATOM 798 CG2 ILE A 51 -12.646 -2.335 -0.363 1.00 0.38 C ATOM 799 CD1 ILE A 51 -12.002 0.346 1.209 1.00 0.42 C ATOM 0 H ILE A 51 -15.585 0.217 0.595 1.00 0.40 H new ATOM 0 HA ILE A 51 -14.712 -1.229 -1.700 1.00 0.38 H new ATOM 0 HB ILE A 51 -13.859 -1.553 1.206 1.00 0.35 H new ATOM 0 HG12 ILE A 51 -12.559 0.250 -0.849 1.00 0.39 H new ATOM 0 HG13 ILE A 51 -13.826 0.832 0.212 1.00 0.39 H new ATOM 0 HG21 ILE A 51 -11.726 -2.291 0.220 1.00 0.38 H new ATOM 0 HG22 ILE A 51 -13.079 -3.332 -0.282 1.00 0.38 H new ATOM 0 HG23 ILE A 51 -12.423 -2.120 -1.408 1.00 0.38 H new ATOM 0 HD11 ILE A 51 -11.614 1.360 1.116 1.00 0.42 H new ATOM 0 HD12 ILE A 51 -12.470 0.225 2.186 1.00 0.42 H new ATOM 0 HD13 ILE A 51 -11.183 -0.367 1.108 1.00 0.42 H new ATOM 811 N SER A 52 -16.199 -2.886 0.758 1.00 0.43 N ATOM 812 CA SER A 52 -16.882 -4.130 1.096 1.00 0.50 C ATOM 813 C SER A 52 -17.943 -4.476 0.053 1.00 0.52 C ATOM 814 O SER A 52 -18.188 -5.648 -0.232 1.00 0.59 O ATOM 815 CB SER A 52 -17.524 -4.023 2.481 1.00 0.57 C ATOM 816 OG SER A 52 -18.879 -4.440 2.453 1.00 1.42 O ATOM 0 H SER A 52 -16.207 -2.187 1.501 1.00 0.43 H new ATOM 0 HA SER A 52 -16.141 -4.929 1.107 1.00 0.50 H new ATOM 0 HB2 SER A 52 -16.967 -4.635 3.191 1.00 0.57 H new ATOM 0 HB3 SER A 52 -17.465 -2.993 2.833 1.00 0.57 H new ATOM 0 HG SER A 52 -19.264 -4.363 3.351 1.00 1.42 H new ATOM 822 N SER A 53 -18.569 -3.446 -0.508 1.00 0.54 N ATOM 823 CA SER A 53 -19.605 -3.635 -1.519 1.00 0.60 C ATOM 824 C SER A 53 -19.069 -4.415 -2.716 1.00 0.63 C ATOM 825 O SER A 53 -19.467 -5.554 -2.955 1.00 0.70 O ATOM 826 CB SER A 53 -20.148 -2.281 -1.980 1.00 0.68 C ATOM 827 OG SER A 53 -21.563 -2.248 -1.909 1.00 0.93 O ATOM 0 H SER A 53 -18.377 -2.471 -0.280 1.00 0.54 H new ATOM 0 HA SER A 53 -20.413 -4.211 -1.069 1.00 0.60 H new ATOM 0 HB2 SER A 53 -19.731 -1.488 -1.359 1.00 0.68 H new ATOM 0 HB3 SER A 53 -19.827 -2.086 -3.003 1.00 0.68 H new ATOM 0 HG SER A 53 -21.885 -1.372 -2.207 1.00 0.93 H new ATOM 833 N GLN A 54 -18.164 -3.791 -3.466 1.00 0.67 N ATOM 834 CA GLN A 54 -17.572 -4.425 -4.640 1.00 0.80 C ATOM 835 C GLN A 54 -16.816 -5.694 -4.255 1.00 0.81 C ATOM 836 O GLN A 54 -16.630 -6.590 -5.077 1.00 0.97 O ATOM 837 CB GLN A 54 -16.630 -3.452 -5.351 1.00 0.94 C ATOM 838 CG GLN A 54 -17.287 -2.692 -6.492 1.00 1.35 C ATOM 839 CD GLN A 54 -17.489 -3.552 -7.726 1.00 1.75 C ATOM 840 OE1 GLN A 54 -16.528 -3.955 -8.379 1.00 2.48 O ATOM 841 NE2 GLN A 54 -18.745 -3.834 -8.050 1.00 2.07 N ATOM 0 H GLN A 54 -17.825 -2.847 -3.281 1.00 0.67 H new ATOM 0 HA GLN A 54 -18.380 -4.699 -5.318 1.00 0.80 H new ATOM 0 HB2 GLN A 54 -16.244 -2.737 -4.624 1.00 0.94 H new ATOM 0 HB3 GLN A 54 -15.775 -4.006 -5.739 1.00 0.94 H new ATOM 0 HG2 GLN A 54 -18.251 -2.307 -6.160 1.00 1.35 H new ATOM 0 HG3 GLN A 54 -16.672 -1.830 -6.751 1.00 1.35 H new ATOM 0 HE21 GLN A 54 -19.511 -3.478 -7.479 1.00 2.07 H new ATOM 0 HE22 GLN A 54 -18.944 -4.407 -8.870 1.00 2.07 H new ATOM 850 N LYS A 55 -16.382 -5.759 -2.999 1.00 0.68 N ATOM 851 CA LYS A 55 -15.646 -6.916 -2.501 1.00 0.73 C ATOM 852 C LYS A 55 -16.489 -8.183 -2.597 1.00 0.86 C ATOM 853 O LYS A 55 -15.967 -9.271 -2.843 1.00 1.12 O ATOM 854 CB LYS A 55 -15.211 -6.685 -1.052 1.00 0.65 C ATOM 855 CG LYS A 55 -14.387 -7.824 -0.472 1.00 0.74 C ATOM 856 CD LYS A 55 -14.240 -7.694 1.035 1.00 0.76 C ATOM 857 CE LYS A 55 -15.257 -8.553 1.770 1.00 1.36 C ATOM 858 NZ LYS A 55 -14.617 -9.709 2.454 1.00 1.77 N ATOM 0 H LYS A 55 -16.528 -5.023 -2.308 1.00 0.68 H new ATOM 0 HA LYS A 55 -14.760 -7.046 -3.123 1.00 0.73 H new ATOM 0 HB2 LYS A 55 -14.630 -5.764 -0.999 1.00 0.65 H new ATOM 0 HB3 LYS A 55 -16.097 -6.539 -0.435 1.00 0.65 H new ATOM 0 HG2 LYS A 55 -14.861 -8.776 -0.712 1.00 0.74 H new ATOM 0 HG3 LYS A 55 -13.400 -7.833 -0.935 1.00 0.74 H new ATOM 0 HD2 LYS A 55 -13.233 -7.988 1.330 1.00 0.76 H new ATOM 0 HD3 LYS A 55 -14.366 -6.651 1.325 1.00 0.76 H new ATOM 0 HE2 LYS A 55 -15.784 -7.943 2.504 1.00 1.36 H new ATOM 0 HE3 LYS A 55 -16.003 -8.917 1.063 1.00 1.36 H new ATOM 0 HZ1 LYS A 55 -15.344 -10.269 2.943 1.00 1.77 H new ATOM 0 HZ2 LYS A 55 -14.135 -10.305 1.751 1.00 1.77 H new ATOM 0 HZ3 LYS A 55 -13.923 -9.362 3.147 1.00 1.77 H new ATOM 872 N GLN A 56 -17.796 -8.036 -2.398 1.00 0.79 N ATOM 873 CA GLN A 56 -18.712 -9.169 -2.459 1.00 0.97 C ATOM 874 C GLN A 56 -18.675 -9.830 -3.834 1.00 1.12 C ATOM 875 O GLN A 56 -18.820 -11.047 -3.952 1.00 1.37 O ATOM 876 CB GLN A 56 -20.137 -8.719 -2.138 1.00 0.96 C ATOM 877 CG GLN A 56 -21.078 -9.868 -1.815 1.00 1.58 C ATOM 878 CD GLN A 56 -22.517 -9.567 -2.188 1.00 2.14 C ATOM 879 OE1 GLN A 56 -23.413 -9.623 -1.346 1.00 2.41 O ATOM 880 NE2 GLN A 56 -22.744 -9.246 -3.457 1.00 3.02 N ATOM 0 H GLN A 56 -18.244 -7.143 -2.193 1.00 0.79 H new ATOM 0 HA GLN A 56 -18.392 -9.899 -1.716 1.00 0.97 H new ATOM 0 HB2 GLN A 56 -20.111 -8.033 -1.292 1.00 0.96 H new ATOM 0 HB3 GLN A 56 -20.534 -8.163 -2.987 1.00 0.96 H new ATOM 0 HG2 GLN A 56 -20.749 -10.762 -2.345 1.00 1.58 H new ATOM 0 HG3 GLN A 56 -21.022 -10.090 -0.749 1.00 1.58 H new ATOM 0 HE21 GLN A 56 -21.970 -9.212 -4.121 1.00 3.02 H new ATOM 0 HE22 GLN A 56 -23.692 -9.034 -3.768 1.00 3.02 H new ATOM 944 N SER A 60 -10.468 -8.005 -5.382 1.00 0.87 N ATOM 945 CA SER A 60 -9.795 -7.921 -4.088 1.00 0.54 C ATOM 946 C SER A 60 -10.098 -6.593 -3.403 1.00 0.42 C ATOM 947 O SER A 60 -10.125 -5.543 -4.046 1.00 0.40 O ATOM 948 CB SER A 60 -8.285 -8.090 -4.265 1.00 0.77 C ATOM 949 OG SER A 60 -7.574 -7.078 -3.572 1.00 1.51 O ATOM 0 HA SER A 60 -10.170 -8.726 -3.456 1.00 0.54 H new ATOM 0 HB2 SER A 60 -7.980 -9.070 -3.898 1.00 0.77 H new ATOM 0 HB3 SER A 60 -8.034 -8.055 -5.325 1.00 0.77 H new ATOM 0 HG SER A 60 -6.987 -7.490 -2.904 1.00 1.51 H new ATOM 955 N ALA A 61 -10.324 -6.646 -2.093 1.00 0.38 N ATOM 956 CA ALA A 61 -10.625 -5.450 -1.316 1.00 0.33 C ATOM 957 C ALA A 61 -9.470 -4.454 -1.358 1.00 0.29 C ATOM 958 O ALA A 61 -9.684 -3.245 -1.435 1.00 0.27 O ATOM 959 CB ALA A 61 -10.946 -5.825 0.123 1.00 0.39 C ATOM 0 H ALA A 61 -10.304 -7.508 -1.547 1.00 0.38 H new ATOM 0 HA ALA A 61 -11.496 -4.970 -1.762 1.00 0.33 H new ATOM 0 HB1 ALA A 61 -11.169 -4.923 0.693 1.00 0.39 H new ATOM 0 HB2 ALA A 61 -11.810 -6.489 0.142 1.00 0.39 H new ATOM 0 HB3 ALA A 61 -10.089 -6.332 0.567 1.00 0.39 H new ATOM 965 N SER A 62 -8.247 -4.973 -1.306 1.00 0.33 N ATOM 966 CA SER A 62 -7.056 -4.131 -1.334 1.00 0.34 C ATOM 967 C SER A 62 -6.944 -3.386 -2.660 1.00 0.31 C ATOM 968 O SER A 62 -6.400 -2.284 -2.718 1.00 0.31 O ATOM 969 CB SER A 62 -5.803 -4.976 -1.102 1.00 0.42 C ATOM 970 OG SER A 62 -5.903 -5.719 0.100 1.00 0.66 O ATOM 0 H SER A 62 -8.055 -5.973 -1.244 1.00 0.33 H new ATOM 0 HA SER A 62 -7.144 -3.396 -0.534 1.00 0.34 H new ATOM 0 HB2 SER A 62 -5.658 -5.655 -1.942 1.00 0.42 H new ATOM 0 HB3 SER A 62 -4.927 -4.329 -1.061 1.00 0.42 H new ATOM 0 HG SER A 62 -5.396 -6.553 0.012 1.00 0.66 H new ATOM 976 N ASN A 63 -7.459 -3.996 -3.722 1.00 0.32 N ATOM 977 CA ASN A 63 -7.416 -3.388 -5.046 1.00 0.32 C ATOM 978 C ASN A 63 -8.169 -2.061 -5.060 1.00 0.31 C ATOM 979 O ASN A 63 -7.612 -1.025 -5.423 1.00 0.33 O ATOM 980 CB ASN A 63 -8.009 -4.337 -6.088 1.00 0.35 C ATOM 981 CG ASN A 63 -6.993 -4.757 -7.132 1.00 0.92 C ATOM 982 OD1 ASN A 63 -6.567 -3.950 -7.960 1.00 1.40 O ATOM 983 ND2 ASN A 63 -6.599 -6.025 -7.100 1.00 1.79 N ATOM 0 H ASN A 63 -7.911 -4.910 -3.692 1.00 0.32 H new ATOM 0 HA ASN A 63 -6.373 -3.195 -5.295 1.00 0.32 H new ATOM 0 HB2 ASN A 63 -8.399 -5.223 -5.588 1.00 0.35 H new ATOM 0 HB3 ASN A 63 -8.852 -3.851 -6.580 1.00 0.35 H new ATOM 0 HD21 ASN A 63 -5.918 -6.365 -7.779 1.00 1.79 H new ATOM 0 HD22 ASN A 63 -6.978 -6.659 -6.397 1.00 1.79 H new ATOM 990 N GLU A 64 -9.437 -2.101 -4.662 1.00 0.31 N ATOM 991 CA GLU A 64 -10.264 -0.900 -4.624 1.00 0.33 C ATOM 992 C GLU A 64 -9.730 0.091 -3.595 1.00 0.31 C ATOM 993 O GLU A 64 -9.754 1.301 -3.814 1.00 0.34 O ATOM 994 CB GLU A 64 -11.714 -1.262 -4.299 1.00 0.37 C ATOM 995 CG GLU A 64 -12.569 -1.512 -5.530 1.00 0.87 C ATOM 996 CD GLU A 64 -12.834 -0.248 -6.324 1.00 1.10 C ATOM 997 OE1 GLU A 64 -13.080 0.805 -5.700 1.00 1.72 O ATOM 998 OE2 GLU A 64 -12.794 -0.312 -7.571 1.00 1.66 O ATOM 0 H GLU A 64 -9.914 -2.951 -4.362 1.00 0.31 H new ATOM 0 HA GLU A 64 -10.229 -0.431 -5.608 1.00 0.33 H new ATOM 0 HB2 GLU A 64 -11.725 -2.153 -3.672 1.00 0.37 H new ATOM 0 HB3 GLU A 64 -12.159 -0.456 -3.715 1.00 0.37 H new ATOM 0 HG2 GLU A 64 -12.073 -2.241 -6.170 1.00 0.87 H new ATOM 0 HG3 GLU A 64 -13.519 -1.950 -5.225 1.00 0.87 H new ATOM 1005 N PHE A 65 -9.251 -0.435 -2.471 1.00 0.29 N ATOM 1006 CA PHE A 65 -8.708 0.398 -1.404 1.00 0.29 C ATOM 1007 C PHE A 65 -7.560 1.261 -1.919 1.00 0.30 C ATOM 1008 O PHE A 65 -7.503 2.460 -1.646 1.00 0.33 O ATOM 1009 CB PHE A 65 -8.224 -0.477 -0.244 1.00 0.30 C ATOM 1010 CG PHE A 65 -7.532 0.295 0.844 1.00 0.31 C ATOM 1011 CD1 PHE A 65 -8.248 1.144 1.673 1.00 0.41 C ATOM 1012 CD2 PHE A 65 -6.166 0.171 1.038 1.00 0.35 C ATOM 1013 CE1 PHE A 65 -7.614 1.854 2.675 1.00 0.50 C ATOM 1014 CE2 PHE A 65 -5.526 0.878 2.038 1.00 0.42 C ATOM 1015 CZ PHE A 65 -6.252 1.724 2.856 1.00 0.48 C ATOM 0 H PHE A 65 -9.228 -1.436 -2.276 1.00 0.29 H new ATOM 0 HA PHE A 65 -9.501 1.055 -1.049 1.00 0.29 H new ATOM 0 HB2 PHE A 65 -9.077 -1.005 0.183 1.00 0.30 H new ATOM 0 HB3 PHE A 65 -7.542 -1.234 -0.631 1.00 0.30 H new ATOM 0 HD1 PHE A 65 -9.314 1.252 1.534 1.00 0.41 H new ATOM 0 HD2 PHE A 65 -5.594 -0.486 0.400 1.00 0.35 H new ATOM 0 HE1 PHE A 65 -8.184 2.510 3.316 1.00 0.50 H new ATOM 0 HE2 PHE A 65 -4.461 0.770 2.180 1.00 0.42 H new ATOM 0 HZ PHE A 65 -5.754 2.282 3.635 1.00 0.48 H new ATOM 1025 N LEU A 66 -6.648 0.642 -2.662 1.00 0.32 N ATOM 1026 CA LEU A 66 -5.497 1.352 -3.211 1.00 0.35 C ATOM 1027 C LEU A 66 -5.932 2.418 -4.212 1.00 0.37 C ATOM 1028 O LEU A 66 -5.337 3.493 -4.285 1.00 0.42 O ATOM 1029 CB LEU A 66 -4.541 0.364 -3.889 1.00 0.39 C ATOM 1030 CG LEU A 66 -3.301 -0.016 -3.073 1.00 0.49 C ATOM 1031 CD1 LEU A 66 -2.422 1.201 -2.831 1.00 0.65 C ATOM 1032 CD2 LEU A 66 -3.706 -0.656 -1.752 1.00 0.61 C ATOM 0 H LEU A 66 -6.683 -0.350 -2.898 1.00 0.32 H new ATOM 0 HA LEU A 66 -4.983 1.846 -2.386 1.00 0.35 H new ATOM 0 HB2 LEU A 66 -5.093 -0.546 -4.124 1.00 0.39 H new ATOM 0 HB3 LEU A 66 -4.214 0.793 -4.836 1.00 0.39 H new ATOM 0 HG LEU A 66 -2.725 -0.743 -3.645 1.00 0.49 H new ATOM 0 HD11 LEU A 66 -1.547 0.908 -2.250 1.00 0.65 H new ATOM 0 HD12 LEU A 66 -2.101 1.614 -3.787 1.00 0.65 H new ATOM 0 HD13 LEU A 66 -2.987 1.954 -2.282 1.00 0.65 H new ATOM 0 HD21 LEU A 66 -2.812 -0.919 -1.186 1.00 0.61 H new ATOM 0 HD22 LEU A 66 -4.306 0.048 -1.176 1.00 0.61 H new ATOM 0 HD23 LEU A 66 -4.290 -1.556 -1.947 1.00 0.61 H new ATOM 1044 N ASN A 67 -6.968 2.112 -4.985 1.00 0.37 N ATOM 1045 CA ASN A 67 -7.479 3.043 -5.987 1.00 0.42 C ATOM 1046 C ASN A 67 -8.031 4.314 -5.345 1.00 0.41 C ATOM 1047 O ASN A 67 -8.006 5.385 -5.953 1.00 0.66 O ATOM 1048 CB ASN A 67 -8.568 2.370 -6.826 1.00 0.47 C ATOM 1049 CG ASN A 67 -8.035 1.837 -8.142 1.00 0.84 C ATOM 1050 OD1 ASN A 67 -7.443 2.575 -8.930 1.00 1.10 O ATOM 1051 ND2 ASN A 67 -8.243 0.549 -8.386 1.00 1.48 N ATOM 0 H ASN A 67 -7.471 1.226 -4.938 1.00 0.37 H new ATOM 0 HA ASN A 67 -6.646 3.325 -6.631 1.00 0.42 H new ATOM 0 HB2 ASN A 67 -9.008 1.551 -6.257 1.00 0.47 H new ATOM 0 HB3 ASN A 67 -9.366 3.086 -7.023 1.00 0.47 H new ATOM 0 HD21 ASN A 67 -7.907 0.134 -9.255 1.00 1.48 H new ATOM 0 HD22 ASN A 67 -8.739 -0.026 -7.704 1.00 1.48 H new ATOM 1058 N ILE A 68 -8.526 4.193 -4.117 1.00 0.33 N ATOM 1059 CA ILE A 68 -9.090 5.336 -3.404 1.00 0.35 C ATOM 1060 C ILE A 68 -8.024 6.092 -2.616 1.00 0.35 C ATOM 1061 O ILE A 68 -7.856 7.300 -2.783 1.00 0.41 O ATOM 1062 CB ILE A 68 -10.212 4.898 -2.441 1.00 0.40 C ATOM 1063 CG1 ILE A 68 -11.235 4.029 -3.176 1.00 0.43 C ATOM 1064 CG2 ILE A 68 -10.889 6.114 -1.823 1.00 0.46 C ATOM 1065 CD1 ILE A 68 -11.914 3.011 -2.286 1.00 0.52 C ATOM 0 H ILE A 68 -8.548 3.317 -3.595 1.00 0.33 H new ATOM 0 HA ILE A 68 -9.505 6.000 -4.162 1.00 0.35 H new ATOM 0 HB ILE A 68 -9.770 4.307 -1.639 1.00 0.40 H new ATOM 0 HG12 ILE A 68 -11.993 4.673 -3.622 1.00 0.43 H new ATOM 0 HG13 ILE A 68 -10.737 3.509 -3.994 1.00 0.43 H new ATOM 0 HG21 ILE A 68 -11.678 5.786 -1.146 1.00 0.46 H new ATOM 0 HG22 ILE A 68 -10.154 6.697 -1.268 1.00 0.46 H new ATOM 0 HG23 ILE A 68 -11.320 6.730 -2.612 1.00 0.46 H new ATOM 0 HD11 ILE A 68 -12.626 2.431 -2.874 1.00 0.52 H new ATOM 0 HD12 ILE A 68 -11.165 2.343 -1.860 1.00 0.52 H new ATOM 0 HD13 ILE A 68 -12.441 3.525 -1.482 1.00 0.52 H new ATOM 1077 N TRP A 69 -7.305 5.375 -1.757 1.00 0.35 N ATOM 1078 CA TRP A 69 -6.259 5.983 -0.939 1.00 0.38 C ATOM 1079 C TRP A 69 -5.066 6.394 -1.797 1.00 0.45 C ATOM 1080 O TRP A 69 -4.210 7.164 -1.360 1.00 0.62 O ATOM 1081 CB TRP A 69 -5.809 5.010 0.152 1.00 0.42 C ATOM 1082 CG TRP A 69 -4.854 5.616 1.135 1.00 0.43 C ATOM 1083 CD1 TRP A 69 -5.140 6.553 2.087 1.00 0.45 C ATOM 1084 CD2 TRP A 69 -3.457 5.329 1.261 1.00 0.48 C ATOM 1085 NE1 TRP A 69 -4.006 6.867 2.795 1.00 0.48 N ATOM 1086 CE2 TRP A 69 -2.959 6.129 2.308 1.00 0.50 C ATOM 1087 CE3 TRP A 69 -2.576 4.474 0.591 1.00 0.55 C ATOM 1088 CZ2 TRP A 69 -1.623 6.098 2.699 1.00 0.57 C ATOM 1089 CZ3 TRP A 69 -1.251 4.444 0.980 1.00 0.62 C ATOM 1090 CH2 TRP A 69 -0.786 5.251 2.026 1.00 0.63 C ATOM 0 H TRP A 69 -7.427 4.373 -1.609 1.00 0.35 H new ATOM 0 HA TRP A 69 -6.670 6.878 -0.472 1.00 0.38 H new ATOM 0 HB2 TRP A 69 -6.686 4.645 0.687 1.00 0.42 H new ATOM 0 HB3 TRP A 69 -5.338 4.145 -0.315 1.00 0.42 H new ATOM 0 HD1 TRP A 69 -6.115 6.984 2.258 1.00 0.45 H new ATOM 0 HE1 TRP A 69 -3.952 7.540 3.559 1.00 0.48 H new ATOM 0 HE3 TRP A 69 -2.926 3.848 -0.217 1.00 0.55 H new ATOM 0 HZ2 TRP A 69 -1.261 6.720 3.504 1.00 0.57 H new ATOM 0 HZ3 TRP A 69 -0.562 3.787 0.469 1.00 0.62 H new ATOM 0 HH2 TRP A 69 0.256 5.204 2.307 1.00 0.63 H new ATOM 1101 N GLY A 70 -5.018 5.878 -3.020 1.00 0.59 N ATOM 1102 CA GLY A 70 -3.926 6.201 -3.920 1.00 0.74 C ATOM 1103 C GLY A 70 -4.396 6.917 -5.171 1.00 0.86 C ATOM 1104 O GLY A 70 -4.179 6.440 -6.285 1.00 1.08 O ATOM 0 H GLY A 70 -5.716 5.241 -3.405 1.00 0.59 H new ATOM 0 HA2 GLY A 70 -3.202 6.827 -3.398 1.00 0.74 H new ATOM 0 HA3 GLY A 70 -3.409 5.284 -4.203 1.00 0.74 H new ATOM 1108 N GLY A 71 -5.041 8.064 -4.985 1.00 0.96 N ATOM 1109 CA GLY A 71 -5.534 8.830 -6.116 1.00 1.16 C ATOM 1110 C GLY A 71 -5.935 10.239 -5.729 1.00 1.26 C ATOM 1111 O GLY A 71 -5.798 11.170 -6.523 1.00 1.54 O ATOM 0 H GLY A 71 -5.231 8.477 -4.072 1.00 0.96 H new ATOM 0 HA2 GLY A 71 -4.763 8.873 -6.886 1.00 1.16 H new ATOM 0 HA3 GLY A 71 -6.392 8.318 -6.552 1.00 1.16 H new ATOM 1115 N GLN A 72 -6.432 10.396 -4.506 1.00 1.15 N ATOM 1116 CA GLN A 72 -6.855 11.702 -4.014 1.00 1.31 C ATOM 1117 C GLN A 72 -5.965 12.168 -2.866 1.00 1.31 C ATOM 1118 O GLN A 72 -6.280 13.139 -2.177 1.00 1.64 O ATOM 1119 CB GLN A 72 -8.314 11.649 -3.556 1.00 1.35 C ATOM 1120 CG GLN A 72 -8.619 10.473 -2.647 1.00 1.21 C ATOM 1121 CD GLN A 72 -9.824 10.718 -1.760 1.00 1.42 C ATOM 1122 OE1 GLN A 72 -10.897 10.156 -1.981 1.00 1.84 O ATOM 1123 NE2 GLN A 72 -9.653 11.560 -0.748 1.00 1.99 N ATOM 0 H GLN A 72 -6.552 9.635 -3.838 1.00 1.15 H new ATOM 0 HA GLN A 72 -6.763 12.417 -4.832 1.00 1.31 H new ATOM 0 HB2 GLN A 72 -8.557 12.575 -3.034 1.00 1.35 H new ATOM 0 HB3 GLN A 72 -8.960 11.598 -4.432 1.00 1.35 H new ATOM 0 HG2 GLN A 72 -8.794 9.585 -3.254 1.00 1.21 H new ATOM 0 HG3 GLN A 72 -7.750 10.266 -2.023 1.00 1.21 H new ATOM 0 HE21 GLN A 72 -8.746 12.004 -0.601 1.00 1.99 H new ATOM 0 HE22 GLN A 72 -10.428 11.763 -0.117 1.00 1.99 H new ATOM 1132 N TYR A 73 -4.850 11.470 -2.666 1.00 1.08 N ATOM 1133 CA TYR A 73 -3.912 11.813 -1.603 1.00 1.16 C ATOM 1134 C TYR A 73 -2.529 12.109 -2.174 1.00 1.24 C ATOM 1135 O TYR A 73 -1.728 12.809 -1.553 1.00 1.49 O ATOM 1136 CB TYR A 73 -3.826 10.678 -0.581 1.00 1.13 C ATOM 1137 CG TYR A 73 -4.969 10.668 0.409 1.00 1.13 C ATOM 1138 CD1 TYR A 73 -4.964 11.511 1.512 1.00 1.46 C ATOM 1139 CD2 TYR A 73 -6.054 9.816 0.238 1.00 0.90 C ATOM 1140 CE1 TYR A 73 -6.007 11.506 2.420 1.00 1.53 C ATOM 1141 CE2 TYR A 73 -7.101 9.805 1.140 1.00 0.97 C ATOM 1142 CZ TYR A 73 -7.073 10.651 2.228 1.00 1.27 C ATOM 1143 OH TYR A 73 -8.114 10.643 3.129 1.00 1.38 O ATOM 0 H TYR A 73 -4.575 10.664 -3.227 1.00 1.08 H new ATOM 0 HA TYR A 73 -4.279 12.710 -1.104 1.00 1.16 H new ATOM 0 HB2 TYR A 73 -3.806 9.725 -1.110 1.00 1.13 H new ATOM 0 HB3 TYR A 73 -2.885 10.761 -0.037 1.00 1.13 H new ATOM 0 HD1 TYR A 73 -4.131 12.182 1.664 1.00 1.46 H new ATOM 0 HD2 TYR A 73 -6.079 9.152 -0.613 1.00 0.90 H new ATOM 0 HE1 TYR A 73 -5.987 12.167 3.274 1.00 1.53 H new ATOM 0 HE2 TYR A 73 -7.937 9.137 0.993 1.00 0.97 H new ATOM 0 HH TYR A 73 -8.784 9.985 2.848 1.00 1.38 H new ATOM 1153 N ASN A 74 -2.257 11.571 -3.361 1.00 1.23 N ATOM 1154 CA ASN A 74 -0.974 11.777 -4.027 1.00 1.34 C ATOM 1155 C ASN A 74 0.187 11.340 -3.138 1.00 0.95 C ATOM 1156 O ASN A 74 1.188 12.047 -3.013 1.00 1.38 O ATOM 1157 CB ASN A 74 -0.809 13.247 -4.419 1.00 1.91 C ATOM 1158 CG ASN A 74 -1.864 13.704 -5.406 1.00 2.53 C ATOM 1159 OD1 ASN A 74 -2.414 12.903 -6.163 1.00 3.01 O ATOM 1160 ND2 ASN A 74 -2.152 15.001 -5.405 1.00 3.10 N ATOM 0 H ASN A 74 -2.911 10.987 -3.882 1.00 1.23 H new ATOM 0 HA ASN A 74 -0.962 11.163 -4.928 1.00 1.34 H new ATOM 0 HB2 ASN A 74 -0.860 13.867 -3.524 1.00 1.91 H new ATOM 0 HB3 ASN A 74 0.180 13.396 -4.853 1.00 1.91 H new ATOM 0 HD21 ASN A 74 -2.853 15.368 -6.048 1.00 3.10 H new ATOM 0 HD22 ASN A 74 -1.672 15.629 -4.761 1.00 3.10 H new ATOM 1167 N HIS A 75 0.047 10.170 -2.523 1.00 0.64 N ATOM 1168 CA HIS A 75 1.085 9.637 -1.649 1.00 0.65 C ATOM 1169 C HIS A 75 2.230 9.047 -2.469 1.00 0.56 C ATOM 1170 O HIS A 75 2.367 9.341 -3.656 1.00 1.01 O ATOM 1171 CB HIS A 75 0.496 8.573 -0.721 1.00 1.06 C ATOM 1172 CG HIS A 75 0.365 9.028 0.699 1.00 1.69 C ATOM 1173 ND1 HIS A 75 1.450 9.262 1.518 1.00 2.23 N ATOM 1174 CD2 HIS A 75 -0.732 9.297 1.448 1.00 2.43 C ATOM 1175 CE1 HIS A 75 1.026 9.653 2.707 1.00 2.72 C ATOM 1176 NE2 HIS A 75 -0.294 9.683 2.689 1.00 2.80 N ATOM 0 H HIS A 75 -0.775 9.573 -2.614 1.00 0.64 H new ATOM 0 HA HIS A 75 1.481 10.454 -1.045 1.00 0.65 H new ATOM 0 HB2 HIS A 75 -0.486 8.281 -1.093 1.00 1.06 H new ATOM 0 HB3 HIS A 75 1.126 7.684 -0.753 1.00 1.06 H new ATOM 0 HD2 HIS A 75 -1.760 9.221 1.127 1.00 2.43 H new ATOM 0 HE1 HIS A 75 1.652 9.905 3.550 1.00 2.72 H new ATOM 0 HE2 HIS A 75 -0.891 9.950 3.472 1.00 2.80 H new ATOM 1185 N THR A 76 3.051 8.218 -1.828 1.00 0.64 N ATOM 1186 CA THR A 76 4.185 7.585 -2.499 1.00 0.64 C ATOM 1187 C THR A 76 4.413 6.177 -1.960 1.00 0.51 C ATOM 1188 O THR A 76 3.782 5.765 -0.986 1.00 0.43 O ATOM 1189 CB THR A 76 5.486 8.395 -2.321 1.00 0.89 C ATOM 1190 OG1 THR A 76 5.931 8.313 -0.962 1.00 1.17 O ATOM 1191 CG2 THR A 76 5.287 9.856 -2.702 1.00 1.07 C ATOM 0 H THR A 76 2.952 7.969 -0.844 1.00 0.64 H new ATOM 0 HA THR A 76 3.937 7.545 -3.560 1.00 0.64 H new ATOM 0 HB THR A 76 6.239 7.967 -2.983 1.00 0.89 H new ATOM 0 HG1 THR A 76 6.758 8.828 -0.857 1.00 1.17 H new ATOM 0 HG21 THR A 76 6.222 10.398 -2.565 1.00 1.07 H new ATOM 0 HG22 THR A 76 4.979 9.921 -3.746 1.00 1.07 H new ATOM 0 HG23 THR A 76 4.517 10.296 -2.068 1.00 1.07 H new ATOM 1199 N VAL A 77 5.319 5.442 -2.597 1.00 0.53 N ATOM 1200 CA VAL A 77 5.630 4.080 -2.180 1.00 0.49 C ATOM 1201 C VAL A 77 6.239 4.058 -0.781 1.00 0.40 C ATOM 1202 O VAL A 77 6.278 3.015 -0.128 1.00 0.39 O ATOM 1203 CB VAL A 77 6.601 3.396 -3.161 1.00 0.61 C ATOM 1204 CG1 VAL A 77 5.963 3.259 -4.535 1.00 1.22 C ATOM 1205 CG2 VAL A 77 7.908 4.170 -3.249 1.00 1.25 C ATOM 0 H VAL A 77 5.851 5.767 -3.404 1.00 0.53 H new ATOM 0 HA VAL A 77 4.688 3.531 -2.173 1.00 0.49 H new ATOM 0 HB VAL A 77 6.822 2.397 -2.785 1.00 0.61 H new ATOM 0 HG11 VAL A 77 6.663 2.774 -5.215 1.00 1.22 H new ATOM 0 HG12 VAL A 77 5.057 2.658 -4.457 1.00 1.22 H new ATOM 0 HG13 VAL A 77 5.710 4.247 -4.919 1.00 1.22 H new ATOM 0 HG21 VAL A 77 8.580 3.671 -3.947 1.00 1.25 H new ATOM 0 HG22 VAL A 77 7.708 5.183 -3.599 1.00 1.25 H new ATOM 0 HG23 VAL A 77 8.373 4.212 -2.264 1.00 1.25 H new ATOM 1215 N GLN A 78 6.715 5.215 -0.327 1.00 0.42 N ATOM 1216 CA GLN A 78 7.319 5.330 0.996 1.00 0.42 C ATOM 1217 C GLN A 78 6.320 4.955 2.086 1.00 0.37 C ATOM 1218 O GLN A 78 6.519 3.983 2.815 1.00 0.35 O ATOM 1219 CB GLN A 78 7.828 6.755 1.225 1.00 0.54 C ATOM 1220 CG GLN A 78 9.181 6.815 1.915 1.00 1.05 C ATOM 1221 CD GLN A 78 9.514 8.203 2.426 1.00 1.49 C ATOM 1222 OE1 GLN A 78 9.471 8.461 3.630 1.00 2.24 O ATOM 1223 NE2 GLN A 78 9.849 9.107 1.512 1.00 1.87 N ATOM 0 H GLN A 78 6.694 6.086 -0.857 1.00 0.42 H new ATOM 0 HA GLN A 78 8.160 4.638 1.045 1.00 0.42 H new ATOM 0 HB2 GLN A 78 7.896 7.266 0.265 1.00 0.54 H new ATOM 0 HB3 GLN A 78 7.099 7.300 1.825 1.00 0.54 H new ATOM 0 HG2 GLN A 78 9.191 6.113 2.749 1.00 1.05 H new ATOM 0 HG3 GLN A 78 9.955 6.493 1.218 1.00 1.05 H new ATOM 0 HE21 GLN A 78 9.872 8.850 0.525 1.00 1.87 H new ATOM 0 HE22 GLN A 78 10.083 10.058 1.797 1.00 1.87 H new ATOM 1232 N THR A 79 5.249 5.735 2.192 1.00 0.42 N ATOM 1233 CA THR A 79 4.213 5.492 3.191 1.00 0.45 C ATOM 1234 C THR A 79 3.684 4.065 3.100 1.00 0.39 C ATOM 1235 O THR A 79 3.357 3.448 4.113 1.00 0.40 O ATOM 1236 CB THR A 79 3.037 6.474 3.031 1.00 0.56 C ATOM 1237 OG1 THR A 79 3.533 7.792 2.762 1.00 0.65 O ATOM 1238 CG2 THR A 79 2.175 6.498 4.285 1.00 0.71 C ATOM 0 H THR A 79 5.075 6.544 1.596 1.00 0.42 H new ATOM 0 HA THR A 79 4.674 5.644 4.167 1.00 0.45 H new ATOM 0 HB THR A 79 2.424 6.138 2.195 1.00 0.56 H new ATOM 0 HG1 THR A 79 2.964 8.225 2.092 1.00 0.65 H new ATOM 0 HG21 THR A 79 1.352 7.199 4.147 1.00 0.71 H new ATOM 0 HG22 THR A 79 1.776 5.501 4.471 1.00 0.71 H new ATOM 0 HG23 THR A 79 2.780 6.811 5.136 1.00 0.71 H new ATOM 1246 N LEU A 80 3.606 3.546 1.878 1.00 0.35 N ATOM 1247 CA LEU A 80 3.117 2.190 1.647 1.00 0.34 C ATOM 1248 C LEU A 80 3.997 1.164 2.357 1.00 0.32 C ATOM 1249 O LEU A 80 3.501 0.305 3.085 1.00 0.34 O ATOM 1250 CB LEU A 80 3.071 1.898 0.144 1.00 0.37 C ATOM 1251 CG LEU A 80 2.846 0.432 -0.236 1.00 0.42 C ATOM 1252 CD1 LEU A 80 1.454 -0.022 0.179 1.00 0.47 C ATOM 1253 CD2 LEU A 80 3.050 0.236 -1.731 1.00 0.50 C ATOM 0 H LEU A 80 3.876 4.045 1.030 1.00 0.35 H new ATOM 0 HA LEU A 80 2.110 2.114 2.056 1.00 0.34 H new ATOM 0 HB2 LEU A 80 2.276 2.497 -0.301 1.00 0.37 H new ATOM 0 HB3 LEU A 80 4.008 2.231 -0.302 1.00 0.37 H new ATOM 0 HG LEU A 80 3.576 -0.179 0.296 1.00 0.42 H new ATOM 0 HD11 LEU A 80 1.314 -1.066 -0.100 1.00 0.47 H new ATOM 0 HD12 LEU A 80 1.344 0.083 1.258 1.00 0.47 H new ATOM 0 HD13 LEU A 80 0.706 0.591 -0.324 1.00 0.47 H new ATOM 0 HD21 LEU A 80 2.887 -0.811 -1.986 1.00 0.50 H new ATOM 0 HD22 LEU A 80 2.342 0.858 -2.279 1.00 0.50 H new ATOM 0 HD23 LEU A 80 4.067 0.521 -2.000 1.00 0.50 H new ATOM 1265 N PHE A 81 5.303 1.262 2.134 1.00 0.33 N ATOM 1266 CA PHE A 81 6.258 0.345 2.747 1.00 0.36 C ATOM 1267 C PHE A 81 6.219 0.440 4.271 1.00 0.37 C ATOM 1268 O PHE A 81 6.039 -0.564 4.960 1.00 0.38 O ATOM 1269 CB PHE A 81 7.671 0.644 2.241 1.00 0.41 C ATOM 1270 CG PHE A 81 8.713 -0.300 2.770 1.00 0.47 C ATOM 1271 CD1 PHE A 81 8.892 -1.547 2.195 1.00 0.59 C ATOM 1272 CD2 PHE A 81 9.513 0.060 3.844 1.00 0.55 C ATOM 1273 CE1 PHE A 81 9.849 -2.419 2.680 1.00 0.71 C ATOM 1274 CE2 PHE A 81 10.471 -0.806 4.333 1.00 0.67 C ATOM 1275 CZ PHE A 81 10.640 -2.048 3.750 1.00 0.73 C ATOM 0 H PHE A 81 5.726 1.969 1.532 1.00 0.33 H new ATOM 0 HA PHE A 81 5.979 -0.670 2.464 1.00 0.36 H new ATOM 0 HB2 PHE A 81 7.674 0.602 1.152 1.00 0.41 H new ATOM 0 HB3 PHE A 81 7.940 1.662 2.521 1.00 0.41 H new ATOM 0 HD1 PHE A 81 8.277 -1.842 1.358 1.00 0.59 H new ATOM 0 HD2 PHE A 81 9.385 1.029 4.303 1.00 0.55 H new ATOM 0 HE1 PHE A 81 9.978 -3.389 2.223 1.00 0.71 H new ATOM 0 HE2 PHE A 81 11.088 -0.513 5.170 1.00 0.67 H new ATOM 0 HZ PHE A 81 11.389 -2.727 4.130 1.00 0.73 H new ATOM 1285 N ALA A 82 6.390 1.654 4.788 1.00 0.45 N ATOM 1286 CA ALA A 82 6.386 1.883 6.229 1.00 0.52 C ATOM 1287 C ALA A 82 5.060 1.471 6.863 1.00 0.45 C ATOM 1288 O ALA A 82 5.002 1.174 8.057 1.00 0.43 O ATOM 1289 CB ALA A 82 6.681 3.346 6.529 1.00 0.67 C ATOM 0 H ALA A 82 6.533 2.495 4.229 1.00 0.45 H new ATOM 0 HA ALA A 82 7.168 1.262 6.665 1.00 0.52 H new ATOM 0 HB1 ALA A 82 6.675 3.505 7.607 1.00 0.67 H new ATOM 0 HB2 ALA A 82 7.660 3.609 6.129 1.00 0.67 H new ATOM 0 HB3 ALA A 82 5.919 3.973 6.066 1.00 0.67 H new ATOM 1295 N LEU A 83 3.999 1.453 6.063 1.00 0.44 N ATOM 1296 CA LEU A 83 2.678 1.078 6.558 1.00 0.41 C ATOM 1297 C LEU A 83 2.641 -0.390 6.971 1.00 0.36 C ATOM 1298 O LEU A 83 2.108 -0.732 8.027 1.00 0.36 O ATOM 1299 CB LEU A 83 1.613 1.347 5.493 1.00 0.46 C ATOM 1300 CG LEU A 83 0.170 1.090 5.936 1.00 0.53 C ATOM 1301 CD1 LEU A 83 -0.195 1.981 7.114 1.00 1.08 C ATOM 1302 CD2 LEU A 83 -0.792 1.315 4.779 1.00 1.23 C ATOM 0 H LEU A 83 4.027 1.693 5.072 1.00 0.44 H new ATOM 0 HA LEU A 83 2.466 1.687 7.437 1.00 0.41 H new ATOM 0 HB2 LEU A 83 1.698 2.385 5.171 1.00 0.46 H new ATOM 0 HB3 LEU A 83 1.826 0.725 4.624 1.00 0.46 H new ATOM 0 HG LEU A 83 0.089 0.050 6.254 1.00 0.53 H new ATOM 0 HD11 LEU A 83 -1.224 1.784 7.414 1.00 1.08 H new ATOM 0 HD12 LEU A 83 0.473 1.772 7.949 1.00 1.08 H new ATOM 0 HD13 LEU A 83 -0.096 3.027 6.824 1.00 1.08 H new ATOM 0 HD21 LEU A 83 -1.813 1.128 5.113 1.00 1.23 H new ATOM 0 HD22 LEU A 83 -0.707 2.344 4.430 1.00 1.23 H new ATOM 0 HD23 LEU A 83 -0.546 0.634 3.964 1.00 1.23 H new ATOM 1314 N PHE A 84 3.206 -1.251 6.131 1.00 0.37 N ATOM 1315 CA PHE A 84 3.235 -2.685 6.407 1.00 0.39 C ATOM 1316 C PHE A 84 3.950 -2.980 7.722 1.00 0.39 C ATOM 1317 O PHE A 84 3.609 -3.935 8.420 1.00 0.41 O ATOM 1318 CB PHE A 84 3.920 -3.434 5.260 1.00 0.45 C ATOM 1319 CG PHE A 84 3.138 -3.428 3.974 1.00 0.41 C ATOM 1320 CD1 PHE A 84 1.767 -3.640 3.974 1.00 0.46 C ATOM 1321 CD2 PHE A 84 3.776 -3.210 2.764 1.00 0.40 C ATOM 1322 CE1 PHE A 84 1.050 -3.636 2.792 1.00 0.46 C ATOM 1323 CE2 PHE A 84 3.065 -3.205 1.580 1.00 0.41 C ATOM 1324 CZ PHE A 84 1.700 -3.418 1.594 1.00 0.42 C ATOM 0 H PHE A 84 3.650 -0.982 5.253 1.00 0.37 H new ATOM 0 HA PHE A 84 2.204 -3.029 6.494 1.00 0.39 H new ATOM 0 HB2 PHE A 84 4.898 -2.988 5.081 1.00 0.45 H new ATOM 0 HB3 PHE A 84 4.091 -4.466 5.565 1.00 0.45 H new ATOM 0 HD1 PHE A 84 1.254 -3.810 4.909 1.00 0.46 H new ATOM 0 HD2 PHE A 84 4.843 -3.042 2.746 1.00 0.40 H new ATOM 0 HE1 PHE A 84 -0.017 -3.803 2.806 1.00 0.46 H new ATOM 0 HE2 PHE A 84 3.576 -3.035 0.644 1.00 0.41 H new ATOM 0 HZ PHE A 84 1.142 -3.414 0.669 1.00 0.42 H new ATOM 1334 N LYS A 85 4.945 -2.160 8.050 1.00 0.43 N ATOM 1335 CA LYS A 85 5.709 -2.333 9.282 1.00 0.47 C ATOM 1336 C LYS A 85 4.787 -2.402 10.495 1.00 0.48 C ATOM 1337 O LYS A 85 4.977 -3.229 11.386 1.00 0.51 O ATOM 1338 CB LYS A 85 6.707 -1.187 9.454 1.00 0.56 C ATOM 1339 CG LYS A 85 7.738 -1.103 8.340 1.00 0.83 C ATOM 1340 CD LYS A 85 9.125 -0.806 8.886 1.00 0.64 C ATOM 1341 CE LYS A 85 10.149 -1.810 8.381 1.00 1.03 C ATOM 1342 NZ LYS A 85 9.838 -3.196 8.832 1.00 1.59 N ATOM 0 H LYS A 85 5.241 -1.368 7.479 1.00 0.43 H new ATOM 0 HA LYS A 85 6.253 -3.275 9.209 1.00 0.47 H new ATOM 0 HB2 LYS A 85 6.160 -0.245 9.503 1.00 0.56 H new ATOM 0 HB3 LYS A 85 7.223 -1.306 10.407 1.00 0.56 H new ATOM 0 HG2 LYS A 85 7.757 -2.043 7.788 1.00 0.83 H new ATOM 0 HG3 LYS A 85 7.449 -0.325 7.634 1.00 0.83 H new ATOM 0 HD2 LYS A 85 9.425 0.200 8.593 1.00 0.64 H new ATOM 0 HD3 LYS A 85 9.100 -0.826 9.976 1.00 0.64 H new ATOM 0 HE2 LYS A 85 10.179 -1.781 7.292 1.00 1.03 H new ATOM 0 HE3 LYS A 85 11.140 -1.527 8.735 1.00 1.03 H new ATOM 0 HZ1 LYS A 85 10.655 -3.586 9.344 1.00 1.59 H new ATOM 0 HZ2 LYS A 85 9.011 -3.179 9.462 1.00 1.59 H new ATOM 0 HZ3 LYS A 85 9.631 -3.792 8.005 1.00 1.59 H new ATOM 1356 N LYS A 86 3.792 -1.520 10.525 1.00 0.52 N ATOM 1357 CA LYS A 86 2.837 -1.477 11.627 1.00 0.59 C ATOM 1358 C LYS A 86 2.089 -2.800 11.760 1.00 0.61 C ATOM 1359 O LYS A 86 1.698 -3.196 12.859 1.00 0.69 O ATOM 1360 CB LYS A 86 1.842 -0.333 11.422 1.00 0.71 C ATOM 1361 CG LYS A 86 2.247 0.955 12.120 1.00 1.05 C ATOM 1362 CD LYS A 86 1.052 1.865 12.350 1.00 1.31 C ATOM 1363 CE LYS A 86 1.282 3.246 11.757 1.00 1.84 C ATOM 1364 NZ LYS A 86 0.499 4.294 12.470 1.00 2.31 N ATOM 0 H LYS A 86 3.626 -0.825 9.797 1.00 0.52 H new ATOM 0 HA LYS A 86 3.395 -1.306 12.548 1.00 0.59 H new ATOM 0 HB2 LYS A 86 1.737 -0.141 10.354 1.00 0.71 H new ATOM 0 HB3 LYS A 86 0.863 -0.643 11.788 1.00 0.71 H new ATOM 0 HG2 LYS A 86 2.716 0.720 13.076 1.00 1.05 H new ATOM 0 HG3 LYS A 86 2.992 1.477 11.519 1.00 1.05 H new ATOM 0 HD2 LYS A 86 0.163 1.420 11.904 1.00 1.31 H new ATOM 0 HD3 LYS A 86 0.861 1.954 13.420 1.00 1.31 H new ATOM 0 HE2 LYS A 86 2.343 3.490 11.805 1.00 1.84 H new ATOM 0 HE3 LYS A 86 1.004 3.239 10.703 1.00 1.84 H new ATOM 0 HZ1 LYS A 86 0.683 5.221 12.036 1.00 2.31 H new ATOM 0 HZ2 LYS A 86 -0.516 4.076 12.402 1.00 2.31 H new ATOM 0 HZ3 LYS A 86 0.782 4.318 13.470 1.00 2.31 H new ATOM 1378 N LEU A 87 1.892 -3.480 10.634 1.00 0.61 N ATOM 1379 CA LEU A 87 1.191 -4.758 10.626 1.00 0.70 C ATOM 1380 C LEU A 87 2.173 -5.919 10.741 1.00 0.63 C ATOM 1381 O LEU A 87 1.770 -7.075 10.871 1.00 0.74 O ATOM 1382 CB LEU A 87 0.361 -4.901 9.348 1.00 0.80 C ATOM 1383 CG LEU A 87 -1.104 -4.485 9.480 1.00 1.04 C ATOM 1384 CD1 LEU A 87 -1.682 -4.129 8.118 1.00 1.57 C ATOM 1385 CD2 LEU A 87 -1.915 -5.594 10.133 1.00 1.46 C ATOM 0 H LEU A 87 2.208 -3.167 9.716 1.00 0.61 H new ATOM 0 HA LEU A 87 0.525 -4.783 11.488 1.00 0.70 H new ATOM 0 HB2 LEU A 87 0.824 -4.303 8.563 1.00 0.80 H new ATOM 0 HB3 LEU A 87 0.400 -5.940 9.022 1.00 0.80 H new ATOM 0 HG LEU A 87 -1.156 -3.601 10.116 1.00 1.04 H new ATOM 0 HD11 LEU A 87 -2.726 -3.835 8.231 1.00 1.57 H new ATOM 0 HD12 LEU A 87 -1.117 -3.302 7.688 1.00 1.57 H new ATOM 0 HD13 LEU A 87 -1.618 -4.994 7.458 1.00 1.57 H new ATOM 0 HD21 LEU A 87 -2.956 -5.281 10.219 1.00 1.46 H new ATOM 0 HD22 LEU A 87 -1.856 -6.495 9.523 1.00 1.46 H new ATOM 0 HD23 LEU A 87 -1.515 -5.801 11.126 1.00 1.46 H new ATOM 1397 N LYS A 88 3.463 -5.600 10.690 1.00 0.52 N ATOM 1398 CA LYS A 88 4.512 -6.611 10.790 1.00 0.53 C ATOM 1399 C LYS A 88 4.355 -7.677 9.709 1.00 0.51 C ATOM 1400 O LYS A 88 4.500 -8.871 9.973 1.00 0.56 O ATOM 1401 CB LYS A 88 4.492 -7.263 12.176 1.00 0.69 C ATOM 1402 CG LYS A 88 4.475 -6.263 13.321 1.00 1.16 C ATOM 1403 CD LYS A 88 3.681 -6.786 14.507 1.00 1.45 C ATOM 1404 CE LYS A 88 2.184 -6.699 14.258 1.00 2.05 C ATOM 1405 NZ LYS A 88 1.397 -7.268 15.388 1.00 2.87 N ATOM 0 H LYS A 88 3.808 -4.647 10.580 1.00 0.52 H new ATOM 0 HA LYS A 88 5.471 -6.115 10.643 1.00 0.53 H new ATOM 0 HB2 LYS A 88 3.615 -7.905 12.253 1.00 0.69 H new ATOM 0 HB3 LYS A 88 5.367 -7.905 12.279 1.00 0.69 H new ATOM 0 HG2 LYS A 88 5.497 -6.048 13.633 1.00 1.16 H new ATOM 0 HG3 LYS A 88 4.042 -5.323 12.978 1.00 1.16 H new ATOM 0 HD2 LYS A 88 3.958 -7.822 14.704 1.00 1.45 H new ATOM 0 HD3 LYS A 88 3.936 -6.213 15.398 1.00 1.45 H new ATOM 0 HE2 LYS A 88 1.901 -5.657 14.108 1.00 2.05 H new ATOM 0 HE3 LYS A 88 1.937 -7.232 13.340 1.00 2.05 H new ATOM 0 HZ1 LYS A 88 0.381 -7.189 15.178 1.00 2.87 H new ATOM 0 HZ2 LYS A 88 1.647 -8.269 15.516 1.00 2.87 H new ATOM 0 HZ3 LYS A 88 1.612 -6.743 16.260 1.00 2.87 H new ATOM 1419 N LEU A 89 4.057 -7.237 8.489 1.00 0.47 N ATOM 1420 CA LEU A 89 3.883 -8.155 7.367 1.00 0.46 C ATOM 1421 C LEU A 89 5.211 -8.406 6.658 1.00 0.45 C ATOM 1422 O LEU A 89 5.495 -7.808 5.619 1.00 0.43 O ATOM 1423 CB LEU A 89 2.859 -7.595 6.375 1.00 0.48 C ATOM 1424 CG LEU A 89 1.412 -7.594 6.868 1.00 0.78 C ATOM 1425 CD1 LEU A 89 0.626 -6.470 6.211 1.00 1.25 C ATOM 1426 CD2 LEU A 89 0.754 -8.938 6.593 1.00 1.31 C ATOM 0 H LEU A 89 3.931 -6.253 8.253 1.00 0.47 H new ATOM 0 HA LEU A 89 3.516 -9.103 7.760 1.00 0.46 H new ATOM 0 HB2 LEU A 89 3.141 -6.573 6.123 1.00 0.48 H new ATOM 0 HB3 LEU A 89 2.912 -8.176 5.454 1.00 0.48 H new ATOM 0 HG LEU A 89 1.415 -7.427 7.945 1.00 0.78 H new ATOM 0 HD11 LEU A 89 -0.402 -6.484 6.574 1.00 1.25 H new ATOM 0 HD12 LEU A 89 1.085 -5.513 6.458 1.00 1.25 H new ATOM 0 HD13 LEU A 89 0.631 -6.606 5.130 1.00 1.25 H new ATOM 0 HD21 LEU A 89 -0.276 -8.919 6.951 1.00 1.31 H new ATOM 0 HD22 LEU A 89 0.762 -9.135 5.521 1.00 1.31 H new ATOM 0 HD23 LEU A 89 1.303 -9.725 7.110 1.00 1.31 H new ATOM 1438 N HIS A 90 6.024 -9.288 7.232 1.00 0.55 N ATOM 1439 CA HIS A 90 7.324 -9.624 6.659 1.00 0.64 C ATOM 1440 C HIS A 90 7.185 -10.084 5.211 1.00 0.60 C ATOM 1441 O HIS A 90 8.052 -9.818 4.378 1.00 0.69 O ATOM 1442 CB HIS A 90 8.003 -10.714 7.489 1.00 0.81 C ATOM 1443 CG HIS A 90 8.946 -10.179 8.521 1.00 0.97 C ATOM 1444 ND1 HIS A 90 10.315 -10.326 8.439 1.00 1.62 N ATOM 1445 CD2 HIS A 90 8.712 -9.493 9.665 1.00 0.98 C ATOM 1446 CE1 HIS A 90 10.881 -9.755 9.487 1.00 1.84 C ATOM 1447 NE2 HIS A 90 9.930 -9.243 10.246 1.00 1.38 N ATOM 0 H HIS A 90 5.805 -9.784 8.096 1.00 0.55 H new ATOM 0 HA HIS A 90 7.940 -8.725 6.675 1.00 0.64 H new ATOM 0 HB2 HIS A 90 7.238 -11.313 7.983 1.00 0.81 H new ATOM 0 HB3 HIS A 90 8.548 -11.381 6.821 1.00 0.81 H new ATOM 0 HD2 HIS A 90 7.747 -9.198 10.049 1.00 0.98 H new ATOM 0 HE1 HIS A 90 11.941 -9.714 9.689 1.00 1.84 H new ATOM 0 HE2 HIS A 90 10.077 -8.742 11.123 1.00 1.38 H new ATOM 1456 N ASN A 91 6.089 -10.780 4.918 1.00 0.54 N ATOM 1457 CA ASN A 91 5.838 -11.283 3.572 1.00 0.55 C ATOM 1458 C ASN A 91 5.533 -10.139 2.611 1.00 0.46 C ATOM 1459 O ASN A 91 6.193 -9.989 1.582 1.00 0.45 O ATOM 1460 CB ASN A 91 4.678 -12.279 3.584 1.00 0.63 C ATOM 1461 CG ASN A 91 4.712 -13.194 4.792 1.00 1.13 C ATOM 1462 OD1 ASN A 91 3.725 -13.322 5.517 1.00 1.98 O ATOM 1463 ND2 ASN A 91 5.852 -13.838 5.015 1.00 1.60 N ATOM 0 H ASN A 91 5.361 -11.008 5.595 1.00 0.54 H new ATOM 0 HA ASN A 91 6.739 -11.791 3.228 1.00 0.55 H new ATOM 0 HB2 ASN A 91 3.735 -11.733 3.572 1.00 0.63 H new ATOM 0 HB3 ASN A 91 4.710 -12.880 2.675 1.00 0.63 H new ATOM 0 HD21 ASN A 91 5.934 -14.468 5.813 1.00 1.60 H new ATOM 0 HD22 ASN A 91 6.645 -13.702 4.388 1.00 1.60 H new ATOM 1470 N ALA A 92 4.524 -9.340 2.949 1.00 0.42 N ATOM 1471 CA ALA A 92 4.130 -8.208 2.119 1.00 0.39 C ATOM 1472 C ALA A 92 5.317 -7.294 1.837 1.00 0.36 C ATOM 1473 O ALA A 92 5.383 -6.652 0.788 1.00 0.38 O ATOM 1474 CB ALA A 92 3.007 -7.429 2.788 1.00 0.41 C ATOM 0 H ALA A 92 3.964 -9.457 3.794 1.00 0.42 H new ATOM 0 HA ALA A 92 3.770 -8.596 1.166 1.00 0.39 H new ATOM 0 HB1 ALA A 92 2.723 -6.587 2.157 1.00 0.41 H new ATOM 0 HB2 ALA A 92 2.146 -8.082 2.931 1.00 0.41 H new ATOM 0 HB3 ALA A 92 3.347 -7.060 3.756 1.00 0.41 H new ATOM 1480 N MET A 93 6.251 -7.238 2.782 1.00 0.39 N ATOM 1481 CA MET A 93 7.440 -6.405 2.636 1.00 0.43 C ATOM 1482 C MET A 93 8.230 -6.799 1.391 1.00 0.40 C ATOM 1483 O MET A 93 8.332 -6.027 0.439 1.00 0.39 O ATOM 1484 CB MET A 93 8.328 -6.520 3.876 1.00 0.55 C ATOM 1485 CG MET A 93 7.866 -5.656 5.038 1.00 0.71 C ATOM 1486 SD MET A 93 9.238 -4.868 5.904 1.00 1.06 S ATOM 1487 CE MET A 93 9.980 -6.279 6.720 1.00 1.29 C ATOM 0 H MET A 93 6.207 -7.760 3.657 1.00 0.39 H new ATOM 0 HA MET A 93 7.116 -5.370 2.527 1.00 0.43 H new ATOM 0 HB2 MET A 93 8.356 -7.561 4.197 1.00 0.55 H new ATOM 0 HB3 MET A 93 9.347 -6.241 3.610 1.00 0.55 H new ATOM 0 HG2 MET A 93 7.186 -4.889 4.668 1.00 0.71 H new ATOM 0 HG3 MET A 93 7.302 -6.270 5.741 1.00 0.71 H new ATOM 0 HE1 MET A 93 10.845 -5.952 7.298 1.00 1.29 H new ATOM 0 HE2 MET A 93 9.251 -6.739 7.387 1.00 1.29 H new ATOM 0 HE3 MET A 93 10.297 -7.006 5.973 1.00 1.29 H new ATOM 1497 N ARG A 94 8.789 -8.007 1.409 1.00 0.44 N ATOM 1498 CA ARG A 94 9.568 -8.507 0.281 1.00 0.45 C ATOM 1499 C ARG A 94 8.724 -8.536 -0.990 1.00 0.44 C ATOM 1500 O ARG A 94 9.258 -8.537 -2.101 1.00 0.49 O ATOM 1501 CB ARG A 94 10.112 -9.906 0.584 1.00 0.55 C ATOM 1502 CG ARG A 94 9.036 -10.972 0.709 1.00 1.28 C ATOM 1503 CD ARG A 94 9.611 -12.367 0.518 1.00 1.44 C ATOM 1504 NE ARG A 94 9.452 -12.843 -0.854 1.00 1.97 N ATOM 1505 CZ ARG A 94 9.964 -13.985 -1.305 1.00 2.47 C ATOM 1506 NH1 ARG A 94 10.667 -14.766 -0.496 1.00 2.58 N ATOM 1507 NH2 ARG A 94 9.774 -14.345 -2.567 1.00 3.39 N ATOM 0 H ARG A 94 8.717 -8.657 2.192 1.00 0.44 H new ATOM 0 HA ARG A 94 10.408 -7.830 0.123 1.00 0.45 H new ATOM 0 HB2 ARG A 94 10.805 -10.194 -0.206 1.00 0.55 H new ATOM 0 HB3 ARG A 94 10.683 -9.870 1.512 1.00 0.55 H new ATOM 0 HG2 ARG A 94 8.565 -10.902 1.689 1.00 1.28 H new ATOM 0 HG3 ARG A 94 8.257 -10.793 -0.032 1.00 1.28 H new ATOM 0 HD2 ARG A 94 10.669 -12.361 0.779 1.00 1.44 H new ATOM 0 HD3 ARG A 94 9.118 -13.059 1.201 1.00 1.44 H new ATOM 0 HE ARG A 94 8.917 -12.266 -1.504 1.00 1.97 H new ATOM 0 HH11 ARG A 94 10.816 -14.492 0.475 1.00 2.58 H new ATOM 0 HH12 ARG A 94 11.058 -15.641 -0.845 1.00 2.58 H new ATOM 0 HH21 ARG A 94 9.235 -13.746 -3.193 1.00 3.39 H new ATOM 0 HH22 ARG A 94 10.167 -15.221 -2.912 1.00 3.39 H new ATOM 1521 N LEU A 95 7.406 -8.561 -0.819 1.00 0.44 N ATOM 1522 CA LEU A 95 6.484 -8.588 -1.949 1.00 0.47 C ATOM 1523 C LEU A 95 6.573 -7.298 -2.757 1.00 0.46 C ATOM 1524 O LEU A 95 6.438 -7.310 -3.981 1.00 0.52 O ATOM 1525 CB LEU A 95 5.050 -8.801 -1.459 1.00 0.53 C ATOM 1526 CG LEU A 95 4.269 -9.898 -2.186 1.00 0.55 C ATOM 1527 CD1 LEU A 95 3.407 -10.678 -1.207 1.00 0.79 C ATOM 1528 CD2 LEU A 95 3.410 -9.298 -3.290 1.00 0.67 C ATOM 0 H LEU A 95 6.951 -8.563 0.094 1.00 0.44 H new ATOM 0 HA LEU A 95 6.766 -9.419 -2.596 1.00 0.47 H new ATOM 0 HB2 LEU A 95 5.078 -9.041 -0.396 1.00 0.53 H new ATOM 0 HB3 LEU A 95 4.505 -7.862 -1.560 1.00 0.53 H new ATOM 0 HG LEU A 95 4.983 -10.585 -2.639 1.00 0.55 H new ATOM 0 HD11 LEU A 95 2.859 -11.454 -1.742 1.00 0.79 H new ATOM 0 HD12 LEU A 95 4.042 -11.139 -0.450 1.00 0.79 H new ATOM 0 HD13 LEU A 95 2.701 -10.002 -0.725 1.00 0.79 H new ATOM 0 HD21 LEU A 95 2.862 -10.092 -3.797 1.00 0.67 H new ATOM 0 HD22 LEU A 95 2.704 -8.589 -2.857 1.00 0.67 H new ATOM 0 HD23 LEU A 95 4.048 -8.783 -4.008 1.00 0.67 H new ATOM 1540 N ILE A 96 6.801 -6.184 -2.066 1.00 0.43 N ATOM 1541 CA ILE A 96 6.905 -4.884 -2.720 1.00 0.50 C ATOM 1542 C ILE A 96 8.287 -4.270 -2.506 1.00 0.61 C ATOM 1543 O ILE A 96 8.450 -3.050 -2.545 1.00 1.29 O ATOM 1544 CB ILE A 96 5.827 -3.907 -2.206 1.00 0.58 C ATOM 1545 CG1 ILE A 96 6.018 -3.627 -0.713 1.00 0.52 C ATOM 1546 CG2 ILE A 96 4.439 -4.470 -2.469 1.00 0.76 C ATOM 1547 CD1 ILE A 96 5.880 -2.162 -0.352 1.00 0.48 C ATOM 0 H ILE A 96 6.917 -6.156 -1.053 1.00 0.43 H new ATOM 0 HA ILE A 96 6.749 -5.051 -3.786 1.00 0.50 H new ATOM 0 HB ILE A 96 5.930 -2.965 -2.745 1.00 0.58 H new ATOM 0 HG12 ILE A 96 5.287 -4.203 -0.147 1.00 0.52 H new ATOM 0 HG13 ILE A 96 7.004 -3.977 -0.409 1.00 0.52 H new ATOM 0 HG21 ILE A 96 3.687 -3.771 -2.102 1.00 0.76 H new ATOM 0 HG22 ILE A 96 4.304 -4.619 -3.540 1.00 0.76 H new ATOM 0 HG23 ILE A 96 4.330 -5.424 -1.954 1.00 0.76 H new ATOM 0 HD11 ILE A 96 6.027 -2.036 0.721 1.00 0.48 H new ATOM 0 HD12 ILE A 96 6.629 -1.582 -0.891 1.00 0.48 H new ATOM 0 HD13 ILE A 96 4.884 -1.812 -0.625 1.00 0.48 H new ATOM 1559 N LYS A 97 9.280 -5.127 -2.285 1.00 0.66 N ATOM 1560 CA LYS A 97 10.650 -4.677 -2.064 1.00 0.66 C ATOM 1561 C LYS A 97 11.394 -4.520 -3.386 1.00 0.82 C ATOM 1562 O LYS A 97 12.216 -5.362 -3.749 1.00 1.43 O ATOM 1563 CB LYS A 97 11.391 -5.669 -1.168 1.00 0.74 C ATOM 1564 CG LYS A 97 11.469 -5.239 0.286 1.00 1.33 C ATOM 1565 CD LYS A 97 12.892 -4.884 0.688 1.00 1.77 C ATOM 1566 CE LYS A 97 13.065 -3.383 0.852 1.00 2.29 C ATOM 1567 NZ LYS A 97 13.268 -2.702 -0.456 1.00 2.85 N ATOM 0 H LYS A 97 9.160 -6.139 -2.254 1.00 0.66 H new ATOM 0 HA LYS A 97 10.612 -3.705 -1.572 1.00 0.66 H new ATOM 0 HB2 LYS A 97 10.894 -6.638 -1.225 1.00 0.74 H new ATOM 0 HB3 LYS A 97 12.402 -5.806 -1.552 1.00 0.74 H new ATOM 0 HG2 LYS A 97 10.819 -4.379 0.447 1.00 1.33 H new ATOM 0 HG3 LYS A 97 11.099 -6.042 0.924 1.00 1.33 H new ATOM 0 HD2 LYS A 97 13.143 -5.385 1.623 1.00 1.77 H new ATOM 0 HD3 LYS A 97 13.587 -5.251 -0.067 1.00 1.77 H new ATOM 0 HE2 LYS A 97 12.186 -2.968 1.345 1.00 2.29 H new ATOM 0 HE3 LYS A 97 13.918 -3.185 1.501 1.00 2.29 H new ATOM 0 HZ1 LYS A 97 13.014 -1.697 -0.367 1.00 2.85 H new ATOM 0 HZ2 LYS A 97 14.266 -2.783 -0.739 1.00 2.85 H new ATOM 0 HZ3 LYS A 97 12.666 -3.149 -1.177 1.00 2.85 H new ATOM 1581 N ASP A 98 11.104 -3.435 -4.100 1.00 0.74 N ATOM 1582 CA ASP A 98 11.745 -3.172 -5.386 1.00 0.85 C ATOM 1583 C ASP A 98 11.311 -1.825 -5.965 1.00 0.73 C ATOM 1584 O ASP A 98 11.985 -1.269 -6.830 1.00 0.84 O ATOM 1585 CB ASP A 98 11.421 -4.290 -6.380 1.00 1.04 C ATOM 1586 CG ASP A 98 12.434 -4.376 -7.505 1.00 1.30 C ATOM 1587 OD1 ASP A 98 13.582 -3.925 -7.308 1.00 1.63 O ATOM 1588 OD2 ASP A 98 12.080 -4.896 -8.584 1.00 1.64 O ATOM 0 H ASP A 98 10.431 -2.725 -3.811 1.00 0.74 H new ATOM 0 HA ASP A 98 12.821 -3.138 -5.216 1.00 0.85 H new ATOM 0 HB2 ASP A 98 11.387 -5.243 -5.852 1.00 1.04 H new ATOM 0 HB3 ASP A 98 10.429 -4.123 -6.800 1.00 1.04 H new ATOM 1593 N TYR A 99 10.183 -1.306 -5.485 1.00 0.60 N ATOM 1594 CA TYR A 99 9.667 -0.029 -5.963 1.00 0.64 C ATOM 1595 C TYR A 99 9.924 1.081 -4.947 1.00 0.78 C ATOM 1596 O TYR A 99 9.502 2.221 -5.141 1.00 1.08 O ATOM 1597 CB TYR A 99 8.166 -0.134 -6.250 1.00 0.63 C ATOM 1598 CG TYR A 99 7.811 -1.192 -7.274 1.00 0.65 C ATOM 1599 CD1 TYR A 99 7.754 -2.535 -6.923 1.00 0.75 C ATOM 1600 CD2 TYR A 99 7.537 -0.846 -8.592 1.00 0.74 C ATOM 1601 CE1 TYR A 99 7.434 -3.504 -7.856 1.00 0.92 C ATOM 1602 CE2 TYR A 99 7.215 -1.809 -9.530 1.00 0.84 C ATOM 1603 CZ TYR A 99 7.154 -3.135 -9.155 1.00 0.93 C ATOM 1604 OH TYR A 99 6.844 -4.097 -10.089 1.00 1.13 O ATOM 0 H TYR A 99 9.611 -1.750 -4.767 1.00 0.60 H new ATOM 0 HA TYR A 99 10.191 0.220 -6.886 1.00 0.64 H new ATOM 0 HB2 TYR A 99 7.642 -0.352 -5.319 1.00 0.63 H new ATOM 0 HB3 TYR A 99 7.804 0.833 -6.600 1.00 0.63 H new ATOM 0 HD1 TYR A 99 7.963 -2.827 -5.904 1.00 0.75 H new ATOM 0 HD2 TYR A 99 7.576 0.192 -8.888 1.00 0.74 H new ATOM 0 HE1 TYR A 99 7.403 -4.545 -7.569 1.00 0.92 H new ATOM 0 HE2 TYR A 99 7.012 -1.524 -10.552 1.00 0.84 H new ATOM 0 HH TYR A 99 6.672 -3.670 -10.954 1.00 1.13 H new ATOM 1614 N VAL A 100 10.619 0.740 -3.866 1.00 0.68 N ATOM 1615 CA VAL A 100 10.931 1.712 -2.821 1.00 0.84 C ATOM 1616 C VAL A 100 12.344 2.261 -2.982 1.00 1.12 C ATOM 1617 O VAL A 100 13.035 1.947 -3.952 1.00 1.37 O ATOM 1618 CB VAL A 100 10.786 1.108 -1.408 1.00 0.72 C ATOM 1619 CG1 VAL A 100 9.499 1.584 -0.753 1.00 0.99 C ATOM 1620 CG2 VAL A 100 10.834 -0.412 -1.454 1.00 0.84 C ATOM 0 H VAL A 100 10.976 -0.199 -3.690 1.00 0.68 H new ATOM 0 HA VAL A 100 10.210 2.522 -2.931 1.00 0.84 H new ATOM 0 HB VAL A 100 11.628 1.452 -0.807 1.00 0.72 H new ATOM 0 HG11 VAL A 100 9.414 1.148 0.242 1.00 0.99 H new ATOM 0 HG12 VAL A 100 9.512 2.671 -0.673 1.00 0.99 H new ATOM 0 HG13 VAL A 100 8.647 1.275 -1.358 1.00 0.99 H new ATOM 0 HG21 VAL A 100 10.730 -0.810 -0.445 1.00 0.84 H new ATOM 0 HG22 VAL A 100 10.020 -0.783 -2.077 1.00 0.84 H new ATOM 0 HG23 VAL A 100 11.787 -0.733 -1.874 1.00 0.84 H new