USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 469 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 34 CYS SG : rot 172:sc= -3.05! USER MOD Set 1.2: A 37 CYS SG : rot -67:sc= -1.36 USER MOD Set 1.3: A 55 CYS SG : rot 131:sc= -2.74! USER MOD Set 1.4: A 58 HIS : no HD1:sc= -1.56 K(o=-8.7,f=-11) USER MOD Set 2.1: A 8 CYS SG : rot -163:sc= -4.98! USER MOD Set 2.2: A 11 CYS SG : rot -109:sc= -0.34 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -4.91 K(o=-9.8,f=-14!) USER MOD Set 2.4: A 31 HIS : no HD1:sc= 0.442 K(o=-9.8,f=-13) USER MOD Single : A 21 ASN : amide:sc= -4.11! K(o=-4.1!,f=-0.31) USER MOD Single : A 23 MET CE :methyl -162:sc= -1.25 (180deg=-3.27!) USER MOD Single : A 25 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.112) USER MOD Single : A 26 GLN : amide:sc= -6.99! K(o=-7!,f=-1.8) USER MOD Single : A 36 LYS NZ :NH3+ -150:sc= -1.09 (180deg=-2.79!) USER MOD Single : A 39 LYS NZ :NH3+ 160:sc= -0.234 (180deg=-1.02) USER MOD Single : A 44 HIS : no HD1:sc= -2.06 K(o=-2.1,f=-1.5) USER MOD Single : A 46 HIS : no HD1:sc= -0.443 K(o=-0.44,f=-1) USER MOD Single : A 47 TYR OH : rot 4:sc= -0.698 USER MOD Single : A 50 LYS NZ :NH3+ -164:sc=-0.00824 (180deg=-0.205) USER MOD Single : A 54 TYR OH : rot 150:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.579 K(o=-0.58,f=-5.6!) USER MOD Single : A 61 GLN : amide:sc= -0.684 K(o=-0.68,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 45 N VAL A 5 2.716 18.873 2.472 1.00 0.00 N ATOM 46 CA VAL A 5 1.880 17.784 3.056 1.00 0.00 C ATOM 47 C VAL A 5 1.600 16.725 1.981 1.00 0.00 C ATOM 48 O VAL A 5 1.167 17.055 0.895 1.00 0.00 O ATOM 49 CB VAL A 5 0.542 18.364 3.537 1.00 0.00 C ATOM 50 CG1 VAL A 5 -0.553 17.303 3.427 1.00 0.00 C ATOM 51 CG2 VAL A 5 0.642 18.803 4.997 1.00 0.00 C ATOM 0 HA VAL A 5 2.411 17.334 3.895 1.00 0.00 H new ATOM 0 HB VAL A 5 0.300 19.224 2.912 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.500 17.720 3.770 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.650 16.987 2.388 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.291 16.444 4.044 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.315 19.211 5.321 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.899 17.945 5.618 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.414 19.566 5.095 1.00 0.00 H new ATOM 61 N PRO A 6 1.825 15.480 2.322 1.00 0.00 N ATOM 62 CA PRO A 6 1.568 14.367 1.406 1.00 0.00 C ATOM 63 C PRO A 6 0.076 14.146 1.312 1.00 0.00 C ATOM 64 O PRO A 6 -0.685 14.615 2.132 1.00 0.00 O ATOM 65 CB PRO A 6 2.244 13.154 2.052 1.00 0.00 C ATOM 66 CG PRO A 6 2.712 13.589 3.461 1.00 0.00 C ATOM 67 CD PRO A 6 2.364 15.072 3.630 1.00 0.00 C ATOM 0 HA PRO A 6 1.946 14.549 0.400 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.550 12.316 2.119 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.090 12.820 1.452 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.221 12.991 4.229 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.785 13.433 3.573 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.631 15.219 4.424 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.244 15.658 3.896 1.00 0.00 H new ATOM 75 N ILE A 7 -0.346 13.437 0.320 1.00 0.00 N ATOM 76 CA ILE A 7 -1.793 13.184 0.170 1.00 0.00 C ATOM 77 C ILE A 7 -2.017 11.720 -0.166 1.00 0.00 C ATOM 78 O ILE A 7 -1.525 11.201 -1.149 1.00 0.00 O ATOM 79 CB ILE A 7 -2.352 14.098 -0.911 1.00 0.00 C ATOM 80 CG1 ILE A 7 -2.524 15.484 -0.291 1.00 0.00 C ATOM 81 CG2 ILE A 7 -3.703 13.563 -1.372 1.00 0.00 C ATOM 82 CD1 ILE A 7 -2.936 16.509 -1.340 1.00 0.00 C ATOM 0 H ILE A 7 0.248 13.020 -0.396 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.315 13.400 1.102 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.684 14.145 -1.771 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.277 15.442 0.496 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.590 15.794 0.177 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.107 14.215 -2.147 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.578 12.557 -1.773 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.391 13.534 -0.527 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.051 17.485 -0.869 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.170 16.567 -2.113 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.883 16.209 -1.789 1.00 0.00 H new ATOM 94 N CYS A 8 -2.737 11.049 0.679 1.00 0.00 N ATOM 95 CA CYS A 8 -2.990 9.606 0.473 1.00 0.00 C ATOM 96 C CYS A 8 -3.671 9.385 -0.869 1.00 0.00 C ATOM 97 O CYS A 8 -4.769 9.844 -1.114 1.00 0.00 O ATOM 98 CB CYS A 8 -3.865 9.080 1.609 1.00 0.00 C ATOM 99 SG CYS A 8 -4.426 7.405 1.229 1.00 0.00 S ATOM 0 H CYS A 8 -3.166 11.446 1.515 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.044 9.065 0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.303 9.081 2.543 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.723 9.736 1.752 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.435 7.102 1.991 1.00 0.00 H new ATOM 104 N GLY A 9 -3.013 8.683 -1.742 1.00 0.00 N ATOM 105 CA GLY A 9 -3.596 8.419 -3.083 1.00 0.00 C ATOM 106 C GLY A 9 -4.849 7.561 -2.929 1.00 0.00 C ATOM 107 O GLY A 9 -5.500 7.216 -3.895 1.00 0.00 O ATOM 0 H GLY A 9 -2.090 8.278 -1.584 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.844 9.359 -3.576 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.868 7.910 -3.715 1.00 0.00 H new ATOM 111 N ALA A 10 -5.191 7.211 -1.721 1.00 0.00 N ATOM 112 CA ALA A 10 -6.400 6.371 -1.503 1.00 0.00 C ATOM 113 C ALA A 10 -7.629 7.271 -1.395 1.00 0.00 C ATOM 114 O ALA A 10 -8.639 7.040 -2.030 1.00 0.00 O ATOM 115 CB ALA A 10 -6.233 5.565 -0.212 1.00 0.00 C ATOM 0 H ALA A 10 -4.685 7.471 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.527 5.686 -2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.118 4.949 -0.051 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.355 4.924 -0.294 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.107 6.247 0.629 1.00 0.00 H new ATOM 121 N CYS A 11 -7.546 8.294 -0.594 1.00 0.00 N ATOM 122 CA CYS A 11 -8.700 9.223 -0.431 1.00 0.00 C ATOM 123 C CYS A 11 -8.302 10.608 -0.939 1.00 0.00 C ATOM 124 O CYS A 11 -9.049 11.560 -0.820 1.00 0.00 O ATOM 125 CB CYS A 11 -9.072 9.310 1.050 1.00 0.00 C ATOM 126 SG CYS A 11 -7.562 9.311 2.048 1.00 0.00 S ATOM 0 H CYS A 11 -6.722 8.530 -0.040 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.555 8.856 -0.999 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.647 10.216 1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.705 8.467 1.328 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.457 8.179 2.678 1.00 0.00 H new ATOM 131 N ARG A 12 -7.126 10.733 -1.495 1.00 0.00 N ATOM 132 CA ARG A 12 -6.682 12.057 -1.997 1.00 0.00 C ATOM 133 C ARG A 12 -6.816 13.073 -0.867 1.00 0.00 C ATOM 134 O ARG A 12 -7.241 14.193 -1.068 1.00 0.00 O ATOM 135 CB ARG A 12 -7.553 12.483 -3.184 1.00 0.00 C ATOM 136 CG ARG A 12 -7.140 11.700 -4.440 1.00 0.00 C ATOM 137 CD ARG A 12 -5.955 12.390 -5.130 1.00 0.00 C ATOM 138 NE ARG A 12 -6.226 13.856 -5.288 1.00 0.00 N ATOM 139 CZ ARG A 12 -7.334 14.291 -5.828 1.00 0.00 C ATOM 140 NH1 ARG A 12 -8.171 13.460 -6.386 1.00 0.00 N ATOM 141 NH2 ARG A 12 -7.584 15.572 -5.850 1.00 0.00 N ATOM 0 H ARG A 12 -6.457 9.973 -1.621 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.645 12.001 -2.328 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.604 12.300 -2.960 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.446 13.553 -3.360 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.868 10.680 -4.168 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.982 11.633 -5.129 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.048 12.242 -4.544 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.781 11.938 -6.107 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.530 14.529 -4.967 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.963 12.462 -6.403 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.033 13.809 -6.805 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.916 16.229 -5.447 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.447 15.916 -6.270 1.00 0.00 H new ATOM 155 N ARG A 13 -6.450 12.681 0.326 1.00 0.00 N ATOM 156 CA ARG A 13 -6.544 13.609 1.489 1.00 0.00 C ATOM 157 C ARG A 13 -5.129 13.877 2.014 1.00 0.00 C ATOM 158 O ARG A 13 -4.303 12.987 2.008 1.00 0.00 O ATOM 159 CB ARG A 13 -7.381 12.955 2.595 1.00 0.00 C ATOM 160 CG ARG A 13 -8.869 13.183 2.322 1.00 0.00 C ATOM 161 CD ARG A 13 -9.688 12.684 3.514 1.00 0.00 C ATOM 162 NE ARG A 13 -11.119 12.565 3.118 1.00 0.00 N ATOM 163 CZ ARG A 13 -11.948 11.886 3.863 1.00 0.00 C ATOM 164 NH1 ARG A 13 -11.523 11.312 4.955 1.00 0.00 N ATOM 165 NH2 ARG A 13 -13.201 11.780 3.515 1.00 0.00 N ATOM 0 H ARG A 13 -6.088 11.753 0.544 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.015 14.544 1.186 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.170 11.887 2.640 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.111 13.375 3.564 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.061 14.243 2.153 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.168 12.657 1.416 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.311 11.718 3.849 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.588 13.374 4.352 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.451 13.014 2.265 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.543 11.394 5.226 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.171 10.781 5.537 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.533 12.228 2.661 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.849 11.249 4.097 1.00 0.00 H new ATOM 179 N PRO A 14 -4.879 15.088 2.452 1.00 0.00 N ATOM 180 CA PRO A 14 -3.553 15.458 2.973 1.00 0.00 C ATOM 181 C PRO A 14 -3.150 14.532 4.121 1.00 0.00 C ATOM 182 O PRO A 14 -3.745 14.543 5.180 1.00 0.00 O ATOM 183 CB PRO A 14 -3.708 16.913 3.445 1.00 0.00 C ATOM 184 CG PRO A 14 -5.138 17.376 3.091 1.00 0.00 C ATOM 185 CD PRO A 14 -5.877 16.176 2.472 1.00 0.00 C ATOM 0 HA PRO A 14 -2.767 15.363 2.224 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.538 16.986 4.519 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.969 17.552 2.961 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.658 17.728 3.982 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.108 18.210 2.390 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.750 15.901 3.064 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.232 16.406 1.467 1.00 0.00 H new ATOM 193 N ILE A 15 -2.134 13.733 3.918 1.00 0.00 N ATOM 194 CA ILE A 15 -1.691 12.812 5.006 1.00 0.00 C ATOM 195 C ILE A 15 -1.037 13.643 6.112 1.00 0.00 C ATOM 196 O ILE A 15 -0.613 14.758 5.884 1.00 0.00 O ATOM 197 CB ILE A 15 -0.705 11.778 4.448 1.00 0.00 C ATOM 198 CG1 ILE A 15 -1.419 10.903 3.411 1.00 0.00 C ATOM 199 CG2 ILE A 15 -0.194 10.888 5.584 1.00 0.00 C ATOM 200 CD1 ILE A 15 -0.413 10.418 2.361 1.00 0.00 C ATOM 0 H ILE A 15 -1.596 13.679 3.053 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.546 12.275 5.415 1.00 0.00 H new ATOM 0 HB ILE A 15 0.134 12.296 3.983 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.887 10.049 3.902 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.216 11.470 2.930 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.506 10.154 5.185 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.311 11.503 6.329 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.034 10.372 6.048 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.925 9.797 1.626 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.034 11.277 1.861 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.368 9.835 2.848 1.00 0.00 H new ATOM 212 N GLU A 16 -0.966 13.131 7.313 1.00 0.00 N ATOM 213 CA GLU A 16 -0.354 13.938 8.413 1.00 0.00 C ATOM 214 C GLU A 16 0.071 13.035 9.573 1.00 0.00 C ATOM 215 O GLU A 16 -0.400 13.166 10.686 1.00 0.00 O ATOM 216 CB GLU A 16 -1.372 14.968 8.912 1.00 0.00 C ATOM 217 CG GLU A 16 -2.763 14.331 8.958 1.00 0.00 C ATOM 218 CD GLU A 16 -3.692 15.192 9.817 1.00 0.00 C ATOM 219 OE1 GLU A 16 -4.204 16.171 9.302 1.00 0.00 O ATOM 220 OE2 GLU A 16 -3.874 14.855 10.975 1.00 0.00 O ATOM 0 H GLU A 16 -1.299 12.204 7.579 1.00 0.00 H new ATOM 0 HA GLU A 16 0.530 14.446 8.027 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.090 15.323 9.903 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.380 15.836 8.253 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.165 14.238 7.949 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.700 13.324 9.370 1.00 0.00 H new ATOM 227 N GLY A 17 0.967 12.130 9.319 1.00 0.00 N ATOM 228 CA GLY A 17 1.454 11.216 10.388 1.00 0.00 C ATOM 229 C GLY A 17 2.557 10.355 9.794 1.00 0.00 C ATOM 230 O GLY A 17 3.670 10.799 9.597 1.00 0.00 O ATOM 0 H GLY A 17 1.390 11.981 8.403 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.830 11.787 11.237 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.640 10.593 10.758 1.00 0.00 H new ATOM 234 N ARG A 18 2.239 9.142 9.467 1.00 0.00 N ATOM 235 CA ARG A 18 3.240 8.247 8.832 1.00 0.00 C ATOM 236 C ARG A 18 2.771 7.998 7.405 1.00 0.00 C ATOM 237 O ARG A 18 1.672 7.533 7.173 1.00 0.00 O ATOM 238 CB ARG A 18 3.335 6.934 9.599 1.00 0.00 C ATOM 239 CG ARG A 18 4.087 7.164 10.911 1.00 0.00 C ATOM 240 CD ARG A 18 4.483 5.814 11.519 1.00 0.00 C ATOM 241 NE ARG A 18 4.199 5.810 12.988 1.00 0.00 N ATOM 242 CZ ARG A 18 4.521 6.830 13.739 1.00 0.00 C ATOM 243 NH1 ARG A 18 5.175 7.841 13.236 1.00 0.00 N ATOM 244 NH2 ARG A 18 4.207 6.828 15.006 1.00 0.00 N ATOM 0 H ARG A 18 1.319 8.725 9.613 1.00 0.00 H new ATOM 0 HA ARG A 18 4.230 8.702 8.839 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.337 6.546 9.803 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.851 6.186 8.998 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.976 7.768 10.731 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.460 7.719 11.609 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.931 5.011 11.032 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.542 5.624 11.345 1.00 0.00 H new ATOM 0 HE ARG A 18 3.747 4.999 13.410 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.438 7.839 12.251 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.423 8.634 13.828 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.712 6.032 15.407 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.457 7.623 15.595 1.00 0.00 H new ATOM 258 N VAL A 19 3.572 8.352 6.450 1.00 0.00 N ATOM 259 CA VAL A 19 3.156 8.194 5.026 1.00 0.00 C ATOM 260 C VAL A 19 3.743 6.926 4.418 1.00 0.00 C ATOM 261 O VAL A 19 4.744 6.405 4.871 1.00 0.00 O ATOM 262 CB VAL A 19 3.658 9.400 4.228 1.00 0.00 C ATOM 263 CG1 VAL A 19 3.156 9.319 2.780 1.00 0.00 C ATOM 264 CG2 VAL A 19 3.140 10.692 4.870 1.00 0.00 C ATOM 0 H VAL A 19 4.502 8.746 6.588 1.00 0.00 H new ATOM 0 HA VAL A 19 2.069 8.126 4.989 1.00 0.00 H new ATOM 0 HB VAL A 19 4.748 9.398 4.232 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.518 10.181 2.220 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.526 8.404 2.317 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.066 9.314 2.773 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.498 11.550 4.301 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.050 10.686 4.871 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.503 10.760 5.896 1.00 0.00 H new ATOM 274 N VAL A 20 3.136 6.450 3.363 1.00 0.00 N ATOM 275 CA VAL A 20 3.652 5.243 2.668 1.00 0.00 C ATOM 276 C VAL A 20 3.915 5.636 1.223 1.00 0.00 C ATOM 277 O VAL A 20 3.014 5.998 0.499 1.00 0.00 O ATOM 278 CB VAL A 20 2.620 4.113 2.723 1.00 0.00 C ATOM 279 CG1 VAL A 20 2.892 3.112 1.594 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.734 3.396 4.068 1.00 0.00 C ATOM 0 H VAL A 20 2.295 6.854 2.951 1.00 0.00 H new ATOM 0 HA VAL A 20 4.563 4.885 3.148 1.00 0.00 H new ATOM 0 HB VAL A 20 1.619 4.528 2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.156 2.309 1.635 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.821 3.620 0.632 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.892 2.695 1.711 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.002 2.590 4.114 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.737 2.982 4.176 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.545 4.104 4.875 1.00 0.00 H new ATOM 290 N ASN A 21 5.141 5.593 0.798 1.00 0.00 N ATOM 291 CA ASN A 21 5.442 5.990 -0.601 1.00 0.00 C ATOM 292 C ASN A 21 5.346 4.769 -1.510 1.00 0.00 C ATOM 293 O ASN A 21 6.203 3.907 -1.509 1.00 0.00 O ATOM 294 CB ASN A 21 6.847 6.578 -0.670 1.00 0.00 C ATOM 295 CG ASN A 21 6.881 7.914 0.075 1.00 0.00 C ATOM 296 OD1 ASN A 21 7.712 8.756 -0.201 1.00 0.00 O ATOM 297 ND2 ASN A 21 6.004 8.145 1.014 1.00 0.00 N ATOM 0 H ASN A 21 5.945 5.302 1.354 1.00 0.00 H new ATOM 0 HA ASN A 21 4.722 6.739 -0.931 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.564 5.886 -0.229 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.141 6.722 -1.710 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.016 9.033 1.516 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.306 7.438 1.245 1.00 0.00 H new ATOM 304 N ALA A 22 4.304 4.693 -2.287 1.00 0.00 N ATOM 305 CA ALA A 22 4.134 3.534 -3.204 1.00 0.00 C ATOM 306 C ALA A 22 3.482 4.021 -4.495 1.00 0.00 C ATOM 307 O ALA A 22 2.868 5.068 -4.529 1.00 0.00 O ATOM 308 CB ALA A 22 3.233 2.491 -2.542 1.00 0.00 C ATOM 0 H ALA A 22 3.558 5.388 -2.327 1.00 0.00 H new ATOM 0 HA ALA A 22 5.104 3.087 -3.423 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.107 1.641 -3.212 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.689 2.155 -1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.259 2.933 -2.330 1.00 0.00 H new ATOM 314 N MET A 23 3.613 3.280 -5.560 1.00 0.00 N ATOM 315 CA MET A 23 3.000 3.723 -6.840 1.00 0.00 C ATOM 316 C MET A 23 3.571 5.086 -7.189 1.00 0.00 C ATOM 317 O MET A 23 3.028 5.827 -7.985 1.00 0.00 O ATOM 318 CB MET A 23 1.483 3.843 -6.676 1.00 0.00 C ATOM 319 CG MET A 23 0.931 2.629 -5.921 1.00 0.00 C ATOM 320 SD MET A 23 0.863 1.210 -7.040 1.00 0.00 S ATOM 321 CE MET A 23 1.319 -0.067 -5.842 1.00 0.00 C ATOM 0 H MET A 23 4.115 2.393 -5.598 1.00 0.00 H new ATOM 0 HA MET A 23 3.216 3.000 -7.627 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.240 4.757 -6.135 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.009 3.917 -7.655 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.564 2.401 -5.064 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.064 2.849 -5.533 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.647 -0.962 -6.371 1.00 0.00 H new ATOM 0 HE2 MET A 23 2.129 0.299 -5.211 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.456 -0.308 -5.221 1.00 0.00 H new ATOM 331 N GLY A 24 4.657 5.421 -6.571 1.00 0.00 N ATOM 332 CA GLY A 24 5.281 6.745 -6.825 1.00 0.00 C ATOM 333 C GLY A 24 4.381 7.817 -6.217 1.00 0.00 C ATOM 334 O GLY A 24 4.365 8.955 -6.642 1.00 0.00 O ATOM 0 H GLY A 24 5.146 4.834 -5.895 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.276 6.788 -6.383 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.400 6.911 -7.896 1.00 0.00 H new ATOM 338 N LYS A 25 3.620 7.439 -5.229 1.00 0.00 N ATOM 339 CA LYS A 25 2.685 8.394 -4.569 1.00 0.00 C ATOM 340 C LYS A 25 2.866 8.330 -3.053 1.00 0.00 C ATOM 341 O LYS A 25 3.906 7.964 -2.550 1.00 0.00 O ATOM 342 CB LYS A 25 1.247 7.993 -4.920 1.00 0.00 C ATOM 343 CG LYS A 25 1.019 8.118 -6.437 1.00 0.00 C ATOM 344 CD LYS A 25 -0.209 8.995 -6.707 1.00 0.00 C ATOM 345 CE LYS A 25 -0.572 8.924 -8.190 1.00 0.00 C ATOM 346 NZ LYS A 25 0.490 9.591 -8.995 1.00 0.00 N ATOM 0 H LYS A 25 3.606 6.494 -4.844 1.00 0.00 H new ATOM 0 HA LYS A 25 2.891 9.408 -4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.058 6.969 -4.599 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.543 8.630 -4.385 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.899 8.552 -6.912 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.875 7.130 -6.875 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.049 8.659 -6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.002 10.026 -6.422 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.679 7.884 -8.500 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.533 9.409 -8.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.181 9.663 -9.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.666 10.544 -8.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.366 9.032 -8.945 1.00 0.00 H new ATOM 360 N GLN A 26 1.841 8.684 -2.335 1.00 0.00 N ATOM 361 CA GLN A 26 1.882 8.659 -0.851 1.00 0.00 C ATOM 362 C GLN A 26 0.570 8.025 -0.388 1.00 0.00 C ATOM 363 O GLN A 26 -0.456 8.215 -1.010 1.00 0.00 O ATOM 364 CB GLN A 26 1.989 10.098 -0.346 1.00 0.00 C ATOM 365 CG GLN A 26 3.446 10.579 -0.500 1.00 0.00 C ATOM 366 CD GLN A 26 3.491 12.056 -0.914 1.00 0.00 C ATOM 367 OE1 GLN A 26 4.553 12.602 -1.131 1.00 0.00 O ATOM 368 NE2 GLN A 26 2.381 12.730 -1.032 1.00 0.00 N ATOM 0 H GLN A 26 0.953 8.998 -2.726 1.00 0.00 H new ATOM 0 HA GLN A 26 2.732 8.093 -0.469 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.318 10.745 -0.910 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.683 10.154 0.699 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.980 10.444 0.441 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.957 9.972 -1.247 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.486 12.275 -0.851 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.407 13.712 -1.306 1.00 0.00 H new ATOM 377 N TRP A 27 0.576 7.246 0.659 1.00 0.00 N ATOM 378 CA TRP A 27 -0.697 6.593 1.080 1.00 0.00 C ATOM 379 C TRP A 27 -0.807 6.561 2.604 1.00 0.00 C ATOM 380 O TRP A 27 0.154 6.288 3.293 1.00 0.00 O ATOM 381 CB TRP A 27 -0.698 5.160 0.542 1.00 0.00 C ATOM 382 CG TRP A 27 -0.484 5.187 -0.937 1.00 0.00 C ATOM 383 CD1 TRP A 27 0.718 5.265 -1.554 1.00 0.00 C ATOM 384 CD2 TRP A 27 -1.481 5.140 -1.991 1.00 0.00 C ATOM 385 NE1 TRP A 27 0.516 5.275 -2.925 1.00 0.00 N ATOM 386 CE2 TRP A 27 -0.825 5.200 -3.242 1.00 0.00 C ATOM 387 CE3 TRP A 27 -2.877 5.055 -1.978 1.00 0.00 C ATOM 388 CZ2 TRP A 27 -1.538 5.177 -4.440 1.00 0.00 C ATOM 389 CZ3 TRP A 27 -3.600 5.029 -3.176 1.00 0.00 C ATOM 390 CH2 TRP A 27 -2.933 5.091 -4.407 1.00 0.00 C ATOM 0 H TRP A 27 1.392 7.035 1.233 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.543 7.156 0.686 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.087 4.578 1.024 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.645 4.673 0.775 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.677 5.312 -1.059 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.266 5.331 -3.614 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -3.402 5.009 -1.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.017 5.225 -5.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -4.678 4.961 -3.152 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.496 5.072 -5.329 1.00 0.00 H new ATOM 401 N HIS A 28 -1.978 6.801 3.143 1.00 0.00 N ATOM 402 CA HIS A 28 -2.111 6.733 4.625 1.00 0.00 C ATOM 403 C HIS A 28 -1.648 5.343 5.047 1.00 0.00 C ATOM 404 O HIS A 28 -2.056 4.350 4.477 1.00 0.00 O ATOM 405 CB HIS A 28 -3.570 6.912 5.057 1.00 0.00 C ATOM 406 CG HIS A 28 -3.936 8.370 5.091 1.00 0.00 C ATOM 407 ND1 HIS A 28 -4.900 8.904 4.255 1.00 0.00 N ATOM 408 CD2 HIS A 28 -3.494 9.410 5.867 1.00 0.00 C ATOM 409 CE1 HIS A 28 -5.008 10.214 4.541 1.00 0.00 C ATOM 410 NE2 HIS A 28 -4.173 10.574 5.519 1.00 0.00 N ATOM 0 H HIS A 28 -2.828 7.036 2.631 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.520 7.525 5.086 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.227 6.382 4.367 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.720 6.471 6.042 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.433 8.396 3.549 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.735 9.337 6.632 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.686 10.891 4.042 1.00 0.00 H new ATOM 418 N VAL A 29 -0.811 5.248 6.029 1.00 0.00 N ATOM 419 CA VAL A 29 -0.348 3.908 6.460 1.00 0.00 C ATOM 420 C VAL A 29 -1.573 3.042 6.734 1.00 0.00 C ATOM 421 O VAL A 29 -1.488 1.837 6.860 1.00 0.00 O ATOM 422 CB VAL A 29 0.479 4.059 7.732 1.00 0.00 C ATOM 423 CG1 VAL A 29 0.542 2.722 8.471 1.00 0.00 C ATOM 424 CG2 VAL A 29 1.889 4.510 7.355 1.00 0.00 C ATOM 0 H VAL A 29 -0.427 6.035 6.552 1.00 0.00 H new ATOM 0 HA VAL A 29 0.264 3.443 5.688 1.00 0.00 H new ATOM 0 HB VAL A 29 0.018 4.800 8.385 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.134 2.836 9.379 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.467 2.403 8.733 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.004 1.972 7.828 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.489 4.621 8.258 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.347 3.765 6.704 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.838 5.466 6.833 1.00 0.00 H new ATOM 434 N GLU A 30 -2.709 3.664 6.844 1.00 0.00 N ATOM 435 CA GLU A 30 -3.956 2.910 7.130 1.00 0.00 C ATOM 436 C GLU A 30 -4.709 2.598 5.830 1.00 0.00 C ATOM 437 O GLU A 30 -5.454 1.640 5.757 1.00 0.00 O ATOM 438 CB GLU A 30 -4.846 3.758 8.046 1.00 0.00 C ATOM 439 CG GLU A 30 -6.231 3.119 8.177 1.00 0.00 C ATOM 440 CD GLU A 30 -6.086 1.656 8.600 1.00 0.00 C ATOM 441 OE1 GLU A 30 -5.604 1.422 9.696 1.00 0.00 O ATOM 442 OE2 GLU A 30 -6.458 0.795 7.820 1.00 0.00 O ATOM 0 H GLU A 30 -2.828 4.672 6.747 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.702 1.968 7.616 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.385 3.850 9.030 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.939 4.766 7.643 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.825 3.663 8.912 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.763 3.182 7.227 1.00 0.00 H new ATOM 449 N HIS A 31 -4.544 3.401 4.808 1.00 0.00 N ATOM 450 CA HIS A 31 -5.281 3.138 3.531 1.00 0.00 C ATOM 451 C HIS A 31 -4.389 2.406 2.530 1.00 0.00 C ATOM 452 O HIS A 31 -4.850 1.971 1.494 1.00 0.00 O ATOM 453 CB HIS A 31 -5.760 4.461 2.923 1.00 0.00 C ATOM 454 CG HIS A 31 -6.740 5.115 3.862 1.00 0.00 C ATOM 455 ND1 HIS A 31 -6.913 6.495 3.936 1.00 0.00 N ATOM 456 CD2 HIS A 31 -7.618 4.582 4.775 1.00 0.00 C ATOM 457 CE1 HIS A 31 -7.861 6.731 4.863 1.00 0.00 C ATOM 458 NE2 HIS A 31 -8.321 5.603 5.404 1.00 0.00 N ATOM 0 H HIS A 31 -3.937 4.220 4.801 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.141 2.508 3.756 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.911 5.122 2.747 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.230 4.281 1.956 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.743 3.528 4.974 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.207 7.717 5.136 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.036 5.509 6.125 1.00 0.00 H new ATOM 466 N PHE A 32 -3.133 2.226 2.825 1.00 0.00 N ATOM 467 CA PHE A 32 -2.278 1.479 1.869 1.00 0.00 C ATOM 468 C PHE A 32 -2.548 0.003 2.095 1.00 0.00 C ATOM 469 O PHE A 32 -2.166 -0.562 3.100 1.00 0.00 O ATOM 470 CB PHE A 32 -0.795 1.777 2.089 1.00 0.00 C ATOM 471 CG PHE A 32 -0.022 1.272 0.890 1.00 0.00 C ATOM 472 CD1 PHE A 32 -0.287 1.793 -0.384 1.00 0.00 C ATOM 473 CD2 PHE A 32 0.945 0.271 1.046 1.00 0.00 C ATOM 474 CE1 PHE A 32 0.412 1.315 -1.496 1.00 0.00 C ATOM 475 CE2 PHE A 32 1.644 -0.205 -0.070 1.00 0.00 C ATOM 476 CZ PHE A 32 1.377 0.316 -1.340 1.00 0.00 C ATOM 0 H PHE A 32 -2.670 2.558 3.671 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.514 1.778 0.848 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.639 2.848 2.217 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.442 1.292 2.999 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.032 2.565 -0.507 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.151 -0.133 2.026 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.206 1.718 -2.477 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.391 -0.976 0.050 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.916 -0.053 -2.200 1.00 0.00 H new ATOM 486 N VAL A 33 -3.254 -0.612 1.196 1.00 0.00 N ATOM 487 CA VAL A 33 -3.611 -2.042 1.378 1.00 0.00 C ATOM 488 C VAL A 33 -3.360 -2.836 0.107 1.00 0.00 C ATOM 489 O VAL A 33 -3.029 -2.305 -0.935 1.00 0.00 O ATOM 490 CB VAL A 33 -5.103 -2.133 1.695 1.00 0.00 C ATOM 491 CG1 VAL A 33 -5.441 -1.322 2.955 1.00 0.00 C ATOM 492 CG2 VAL A 33 -5.896 -1.588 0.502 1.00 0.00 C ATOM 0 H VAL A 33 -3.602 -0.185 0.338 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.000 -2.450 2.183 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.367 -3.175 1.878 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.508 -1.400 3.163 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.877 -1.713 3.802 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.178 -0.276 2.796 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.963 -1.648 0.716 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.619 -0.549 0.325 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.671 -2.179 -0.385 1.00 0.00 H new ATOM 502 N CYS A 34 -3.554 -4.116 0.201 1.00 0.00 N ATOM 503 CA CYS A 34 -3.378 -5.002 -0.974 1.00 0.00 C ATOM 504 C CYS A 34 -4.389 -4.619 -2.051 1.00 0.00 C ATOM 505 O CYS A 34 -5.478 -4.164 -1.761 1.00 0.00 O ATOM 506 CB CYS A 34 -3.623 -6.439 -0.525 1.00 0.00 C ATOM 507 SG CYS A 34 -4.031 -7.482 -1.947 1.00 0.00 S ATOM 0 H CYS A 34 -3.832 -4.594 1.058 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.372 -4.902 -1.381 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.736 -6.827 -0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.436 -6.467 0.200 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.069 -8.727 -1.575 1.00 0.00 H new ATOM 512 N ALA A 35 -4.040 -4.792 -3.293 1.00 0.00 N ATOM 513 CA ALA A 35 -4.979 -4.434 -4.388 1.00 0.00 C ATOM 514 C ALA A 35 -5.821 -5.657 -4.768 1.00 0.00 C ATOM 515 O ALA A 35 -6.258 -5.797 -5.893 1.00 0.00 O ATOM 516 CB ALA A 35 -4.165 -3.966 -5.591 1.00 0.00 C ATOM 0 H ALA A 35 -3.142 -5.167 -3.598 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.649 -3.638 -4.062 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.839 -3.699 -6.405 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.571 -3.096 -5.312 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.503 -4.768 -5.917 1.00 0.00 H new ATOM 522 N LYS A 36 -6.052 -6.543 -3.832 1.00 0.00 N ATOM 523 CA LYS A 36 -6.869 -7.764 -4.129 1.00 0.00 C ATOM 524 C LYS A 36 -7.817 -8.058 -2.964 1.00 0.00 C ATOM 525 O LYS A 36 -8.893 -8.592 -3.150 1.00 0.00 O ATOM 526 CB LYS A 36 -5.942 -8.971 -4.319 1.00 0.00 C ATOM 527 CG LYS A 36 -6.761 -10.208 -4.705 1.00 0.00 C ATOM 528 CD LYS A 36 -7.505 -9.954 -6.024 1.00 0.00 C ATOM 529 CE LYS A 36 -7.675 -11.272 -6.786 1.00 0.00 C ATOM 530 NZ LYS A 36 -6.415 -11.586 -7.520 1.00 0.00 N ATOM 0 H LYS A 36 -5.711 -6.475 -2.873 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.445 -7.585 -5.037 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.206 -8.756 -5.094 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.389 -9.163 -3.399 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.104 -11.072 -4.809 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.474 -10.443 -3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.481 -9.511 -5.822 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.951 -9.240 -6.633 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.915 -12.078 -6.092 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.507 -11.196 -7.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.640 -12.124 -8.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.935 -10.701 -7.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.791 -12.153 -6.911 1.00 0.00 H new ATOM 544 N CYS A 37 -7.417 -7.737 -1.762 1.00 0.00 N ATOM 545 CA CYS A 37 -8.285 -8.024 -0.578 1.00 0.00 C ATOM 546 C CYS A 37 -8.442 -6.768 0.276 1.00 0.00 C ATOM 547 O CYS A 37 -9.310 -6.690 1.121 1.00 0.00 O ATOM 548 CB CYS A 37 -7.622 -9.116 0.255 1.00 0.00 C ATOM 549 SG CYS A 37 -6.055 -8.491 0.897 1.00 0.00 S ATOM 0 H CYS A 37 -6.527 -7.288 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.270 -8.346 -0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.275 -9.412 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.453 -10.004 -0.354 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.228 -8.298 -0.088 1.00 0.00 H new ATOM 554 N GLU A 38 -7.610 -5.786 0.066 1.00 0.00 N ATOM 555 CA GLU A 38 -7.705 -4.537 0.861 1.00 0.00 C ATOM 556 C GLU A 38 -7.238 -4.787 2.293 1.00 0.00 C ATOM 557 O GLU A 38 -7.873 -4.377 3.242 1.00 0.00 O ATOM 558 CB GLU A 38 -9.148 -4.013 0.867 1.00 0.00 C ATOM 559 CG GLU A 38 -9.775 -4.194 -0.522 1.00 0.00 C ATOM 560 CD GLU A 38 -10.847 -3.124 -0.745 1.00 0.00 C ATOM 561 OE1 GLU A 38 -10.485 -2.013 -1.093 1.00 0.00 O ATOM 562 OE2 GLU A 38 -12.013 -3.436 -0.564 1.00 0.00 O ATOM 0 H GLU A 38 -6.863 -5.799 -0.629 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.061 -3.787 0.402 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.735 -4.548 1.613 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.160 -2.960 1.147 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.007 -4.119 -1.291 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.215 -5.188 -0.607 1.00 0.00 H new ATOM 569 N LYS A 39 -6.110 -5.431 2.452 1.00 0.00 N ATOM 570 CA LYS A 39 -5.572 -5.674 3.821 1.00 0.00 C ATOM 571 C LYS A 39 -4.457 -4.645 4.071 1.00 0.00 C ATOM 572 O LYS A 39 -3.418 -4.715 3.445 1.00 0.00 O ATOM 573 CB LYS A 39 -4.997 -7.091 3.910 1.00 0.00 C ATOM 574 CG LYS A 39 -4.860 -7.502 5.383 1.00 0.00 C ATOM 575 CD LYS A 39 -3.440 -7.213 5.876 1.00 0.00 C ATOM 576 CE LYS A 39 -3.307 -7.649 7.337 1.00 0.00 C ATOM 577 NZ LYS A 39 -3.765 -9.060 7.477 1.00 0.00 N ATOM 0 H LYS A 39 -5.539 -5.799 1.691 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.362 -5.575 4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.647 -7.791 3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.025 -7.131 3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.583 -6.957 5.990 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.084 -8.563 5.496 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.715 -7.744 5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.220 -6.150 5.782 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.271 -7.558 7.662 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.901 -6.997 7.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.375 -9.466 8.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.804 -9.085 7.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.436 -9.614 6.661 1.00 0.00 H new ATOM 591 N PRO A 40 -4.708 -3.693 4.942 1.00 0.00 N ATOM 592 CA PRO A 40 -3.733 -2.624 5.224 1.00 0.00 C ATOM 593 C PRO A 40 -2.505 -3.147 5.957 1.00 0.00 C ATOM 594 O PRO A 40 -2.591 -3.929 6.882 1.00 0.00 O ATOM 595 CB PRO A 40 -4.484 -1.633 6.118 1.00 0.00 C ATOM 596 CG PRO A 40 -5.837 -2.274 6.492 1.00 0.00 C ATOM 597 CD PRO A 40 -5.962 -3.595 5.712 1.00 0.00 C ATOM 0 HA PRO A 40 -3.367 -2.178 4.299 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.905 -1.411 7.014 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.639 -0.688 5.597 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.889 -2.457 7.565 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.659 -1.604 6.243 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.081 -4.443 6.386 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.831 -3.586 5.054 1.00 0.00 H new ATOM 605 N PHE A 41 -1.362 -2.675 5.558 1.00 0.00 N ATOM 606 CA PHE A 41 -0.098 -3.090 6.237 1.00 0.00 C ATOM 607 C PHE A 41 0.266 -2.045 7.291 1.00 0.00 C ATOM 608 O PHE A 41 1.340 -1.477 7.263 1.00 0.00 O ATOM 609 CB PHE A 41 1.045 -3.192 5.227 1.00 0.00 C ATOM 610 CG PHE A 41 0.512 -3.652 3.900 1.00 0.00 C ATOM 611 CD1 PHE A 41 -0.076 -2.734 3.026 1.00 0.00 C ATOM 612 CD2 PHE A 41 0.618 -4.997 3.538 1.00 0.00 C ATOM 613 CE1 PHE A 41 -0.561 -3.164 1.784 1.00 0.00 C ATOM 614 CE2 PHE A 41 0.133 -5.427 2.302 1.00 0.00 C ATOM 615 CZ PHE A 41 -0.455 -4.513 1.422 1.00 0.00 C ATOM 0 H PHE A 41 -1.243 -2.017 4.788 1.00 0.00 H new ATOM 0 HA PHE A 41 -0.250 -4.065 6.701 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.533 -2.224 5.117 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.800 -3.890 5.588 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.156 -1.694 3.308 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.075 -5.704 4.214 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -1.016 -2.456 1.107 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.212 -6.468 2.025 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.827 -4.847 0.465 1.00 0.00 H new ATOM 625 N LEU A 42 -0.614 -1.782 8.215 1.00 0.00 N ATOM 626 CA LEU A 42 -0.309 -0.766 9.267 1.00 0.00 C ATOM 627 C LEU A 42 1.156 -0.902 9.680 1.00 0.00 C ATOM 628 O LEU A 42 1.924 0.039 9.622 1.00 0.00 O ATOM 629 CB LEU A 42 -1.202 -1.017 10.485 1.00 0.00 C ATOM 630 CG LEU A 42 -2.531 -0.276 10.306 1.00 0.00 C ATOM 631 CD1 LEU A 42 -3.194 -0.759 9.030 1.00 0.00 C ATOM 632 CD2 LEU A 42 -3.454 -0.560 11.491 1.00 0.00 C ATOM 0 H LEU A 42 -1.530 -2.224 8.290 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.493 0.236 8.879 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.382 -2.085 10.603 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.703 -0.676 11.392 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.343 0.796 10.251 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.141 -0.238 8.892 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.541 -0.555 8.181 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.376 -1.831 9.098 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.396 -0.029 11.354 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.647 -1.631 11.553 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.978 -0.223 12.412 1.00 0.00 H new ATOM 644 N GLY A 43 1.545 -2.076 10.083 1.00 0.00 N ATOM 645 CA GLY A 43 2.959 -2.309 10.490 1.00 0.00 C ATOM 646 C GLY A 43 3.444 -3.618 9.870 1.00 0.00 C ATOM 647 O GLY A 43 4.268 -4.314 10.430 1.00 0.00 O ATOM 0 H GLY A 43 0.939 -2.894 10.149 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.587 -1.481 10.161 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.036 -2.355 11.576 1.00 0.00 H new ATOM 651 N HIS A 44 2.931 -3.960 8.717 1.00 0.00 N ATOM 652 CA HIS A 44 3.349 -5.233 8.051 1.00 0.00 C ATOM 653 C HIS A 44 4.049 -4.923 6.724 1.00 0.00 C ATOM 654 O HIS A 44 4.185 -3.781 6.332 1.00 0.00 O ATOM 655 CB HIS A 44 2.112 -6.100 7.786 1.00 0.00 C ATOM 656 CG HIS A 44 1.090 -5.867 8.864 1.00 0.00 C ATOM 657 ND1 HIS A 44 -0.268 -5.800 8.593 1.00 0.00 N ATOM 658 CD2 HIS A 44 1.212 -5.681 10.217 1.00 0.00 C ATOM 659 CE1 HIS A 44 -0.903 -5.583 9.760 1.00 0.00 C ATOM 660 NE2 HIS A 44 -0.048 -5.502 10.782 1.00 0.00 N ATOM 0 H HIS A 44 2.239 -3.412 8.205 1.00 0.00 H new ATOM 0 HA HIS A 44 4.039 -5.768 8.703 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.688 -5.858 6.811 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.393 -7.153 7.759 1.00 0.00 H new ATOM 0 HD2 HIS A 44 2.144 -5.674 10.762 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.974 -5.486 9.858 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.270 -5.343 11.765 1.00 0.00 H new ATOM 668 N ARG A 45 4.493 -5.939 6.033 1.00 0.00 N ATOM 669 CA ARG A 45 5.186 -5.723 4.728 1.00 0.00 C ATOM 670 C ARG A 45 4.171 -5.846 3.588 1.00 0.00 C ATOM 671 O ARG A 45 3.253 -6.641 3.649 1.00 0.00 O ATOM 672 CB ARG A 45 6.279 -6.788 4.556 1.00 0.00 C ATOM 673 CG ARG A 45 6.713 -6.865 3.087 1.00 0.00 C ATOM 674 CD ARG A 45 8.018 -7.656 2.978 1.00 0.00 C ATOM 675 NE ARG A 45 8.552 -7.544 1.591 1.00 0.00 N ATOM 676 CZ ARG A 45 9.787 -7.880 1.339 1.00 0.00 C ATOM 677 NH1 ARG A 45 10.555 -8.315 2.300 1.00 0.00 N ATOM 678 NH2 ARG A 45 10.255 -7.781 0.124 1.00 0.00 N ATOM 0 H ARG A 45 4.405 -6.915 6.317 1.00 0.00 H new ATOM 0 HA ARG A 45 5.635 -4.730 4.709 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.136 -6.545 5.184 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.907 -7.758 4.885 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.935 -7.344 2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.850 -5.861 2.685 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.748 -7.274 3.692 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.844 -8.702 3.229 1.00 0.00 H new ATOM 0 HE ARG A 45 7.952 -7.205 0.839 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.190 -8.393 3.249 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.521 -8.578 2.102 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.655 -7.441 -0.628 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.221 -8.044 -0.074 1.00 0.00 H new ATOM 692 N HIS A 46 4.336 -5.075 2.543 1.00 0.00 N ATOM 693 CA HIS A 46 3.387 -5.159 1.392 1.00 0.00 C ATOM 694 C HIS A 46 4.131 -5.632 0.152 1.00 0.00 C ATOM 695 O HIS A 46 5.343 -5.718 0.129 1.00 0.00 O ATOM 696 CB HIS A 46 2.776 -3.792 1.104 1.00 0.00 C ATOM 697 CG HIS A 46 3.848 -2.741 1.173 1.00 0.00 C ATOM 698 ND1 HIS A 46 4.191 -2.108 2.357 1.00 0.00 N ATOM 699 CD2 HIS A 46 4.663 -2.201 0.208 1.00 0.00 C ATOM 700 CE1 HIS A 46 5.176 -1.232 2.078 1.00 0.00 C ATOM 701 NE2 HIS A 46 5.501 -1.250 0.782 1.00 0.00 N ATOM 0 H HIS A 46 5.086 -4.392 2.437 1.00 0.00 H new ATOM 0 HA HIS A 46 2.594 -5.862 1.648 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.312 -3.789 0.118 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.990 -3.573 1.827 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.655 -2.473 -0.837 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.645 -0.594 2.812 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.211 -0.687 0.314 1.00 0.00 H new ATOM 709 N TYR A 47 3.401 -5.956 -0.874 1.00 0.00 N ATOM 710 CA TYR A 47 4.028 -6.449 -2.125 1.00 0.00 C ATOM 711 C TYR A 47 3.415 -5.701 -3.316 1.00 0.00 C ATOM 712 O TYR A 47 2.226 -5.458 -3.360 1.00 0.00 O ATOM 713 CB TYR A 47 3.761 -7.949 -2.204 1.00 0.00 C ATOM 714 CG TYR A 47 4.102 -8.552 -0.857 1.00 0.00 C ATOM 715 CD1 TYR A 47 3.293 -8.283 0.259 1.00 0.00 C ATOM 716 CD2 TYR A 47 5.242 -9.350 -0.708 1.00 0.00 C ATOM 717 CE1 TYR A 47 3.625 -8.808 1.510 1.00 0.00 C ATOM 718 CE2 TYR A 47 5.572 -9.869 0.549 1.00 0.00 C ATOM 719 CZ TYR A 47 4.767 -9.597 1.655 1.00 0.00 C ATOM 720 OH TYR A 47 5.104 -10.106 2.893 1.00 0.00 O ATOM 0 H TYR A 47 2.383 -5.899 -0.898 1.00 0.00 H new ATOM 0 HA TYR A 47 5.104 -6.273 -2.141 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.717 -8.138 -2.454 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.364 -8.403 -2.990 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.412 -7.668 0.150 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.867 -9.565 -1.562 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.998 -8.603 2.365 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.453 -10.483 0.663 1.00 0.00 H new ATOM 0 HH TYR A 47 4.408 -9.873 3.543 1.00 0.00 H new ATOM 730 N GLU A 48 4.226 -5.300 -4.264 1.00 0.00 N ATOM 731 CA GLU A 48 3.700 -4.522 -5.431 1.00 0.00 C ATOM 732 C GLU A 48 3.674 -5.376 -6.698 1.00 0.00 C ATOM 733 O GLU A 48 4.502 -6.240 -6.903 1.00 0.00 O ATOM 734 CB GLU A 48 4.605 -3.309 -5.668 1.00 0.00 C ATOM 735 CG GLU A 48 4.203 -2.177 -4.722 1.00 0.00 C ATOM 736 CD GLU A 48 5.258 -1.071 -4.770 1.00 0.00 C ATOM 737 OE1 GLU A 48 5.136 -0.199 -5.614 1.00 0.00 O ATOM 738 OE2 GLU A 48 6.171 -1.114 -3.961 1.00 0.00 O ATOM 0 H GLU A 48 5.230 -5.477 -4.281 1.00 0.00 H new ATOM 0 HA GLU A 48 2.681 -4.207 -5.205 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.647 -3.582 -5.502 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.523 -2.978 -6.703 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.230 -1.778 -5.008 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.105 -2.557 -3.705 1.00 0.00 H new ATOM 745 N ARG A 49 2.725 -5.117 -7.560 1.00 0.00 N ATOM 746 CA ARG A 49 2.635 -5.889 -8.834 1.00 0.00 C ATOM 747 C ARG A 49 1.981 -5.038 -9.927 1.00 0.00 C ATOM 748 O ARG A 49 0.923 -4.469 -9.744 1.00 0.00 O ATOM 749 CB ARG A 49 1.799 -7.148 -8.624 1.00 0.00 C ATOM 750 CG ARG A 49 1.820 -8.002 -9.904 1.00 0.00 C ATOM 751 CD ARG A 49 0.390 -8.242 -10.393 1.00 0.00 C ATOM 752 NE ARG A 49 -0.338 -6.945 -10.480 1.00 0.00 N ATOM 753 CZ ARG A 49 -1.469 -6.875 -11.128 1.00 0.00 C ATOM 754 NH1 ARG A 49 -1.962 -7.940 -11.697 1.00 0.00 N ATOM 755 NH2 ARG A 49 -2.107 -5.738 -11.204 1.00 0.00 N ATOM 0 H ARG A 49 2.007 -4.403 -7.436 1.00 0.00 H new ATOM 0 HA ARG A 49 3.645 -6.162 -9.141 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.193 -7.722 -7.785 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.774 -6.878 -8.372 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.399 -7.498 -10.678 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.311 -8.955 -9.708 1.00 0.00 H new ATOM 0 HD2 ARG A 49 0.406 -8.727 -11.369 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.129 -8.916 -9.711 1.00 0.00 H new ATOM 0 HE ARG A 49 0.047 -6.113 -10.034 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.464 -8.828 -11.636 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.846 -7.885 -12.203 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -1.721 -4.906 -10.757 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -2.991 -5.682 -11.710 1.00 0.00 H new ATOM 769 N LYS A 50 2.609 -4.962 -11.067 1.00 0.00 N ATOM 770 CA LYS A 50 2.052 -4.170 -12.196 1.00 0.00 C ATOM 771 C LYS A 50 1.706 -2.774 -11.713 1.00 0.00 C ATOM 772 O LYS A 50 0.895 -2.084 -12.298 1.00 0.00 O ATOM 773 CB LYS A 50 0.796 -4.849 -12.743 1.00 0.00 C ATOM 774 CG LYS A 50 1.177 -6.161 -13.434 1.00 0.00 C ATOM 775 CD LYS A 50 0.008 -6.643 -14.295 1.00 0.00 C ATOM 776 CE LYS A 50 0.408 -7.925 -15.026 1.00 0.00 C ATOM 777 NZ LYS A 50 1.383 -7.599 -16.104 1.00 0.00 N ATOM 0 H LYS A 50 3.497 -5.422 -11.266 1.00 0.00 H new ATOM 0 HA LYS A 50 2.796 -4.108 -12.990 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.094 -5.044 -11.932 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.292 -4.188 -13.448 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.062 -6.015 -14.053 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.430 -6.916 -12.690 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.867 -6.826 -13.670 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.269 -5.873 -15.015 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.849 -8.634 -14.325 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.474 -8.404 -15.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.449 -8.399 -16.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.064 -6.752 -16.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.317 -7.419 -15.684 1.00 0.00 H new ATOM 791 N GLY A 51 2.321 -2.345 -10.654 1.00 0.00 N ATOM 792 CA GLY A 51 2.030 -0.984 -10.144 1.00 0.00 C ATOM 793 C GLY A 51 0.827 -1.031 -9.211 1.00 0.00 C ATOM 794 O GLY A 51 0.069 -0.089 -9.103 1.00 0.00 O ATOM 0 H GLY A 51 3.010 -2.875 -10.121 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.898 -0.591 -9.615 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.831 -0.308 -10.976 1.00 0.00 H new ATOM 798 N LEU A 52 0.652 -2.125 -8.533 1.00 0.00 N ATOM 799 CA LEU A 52 -0.491 -2.253 -7.589 1.00 0.00 C ATOM 800 C LEU A 52 -0.037 -3.051 -6.373 1.00 0.00 C ATOM 801 O LEU A 52 0.743 -3.976 -6.479 1.00 0.00 O ATOM 802 CB LEU A 52 -1.660 -2.969 -8.267 1.00 0.00 C ATOM 803 CG LEU A 52 -2.472 -1.983 -9.106 1.00 0.00 C ATOM 804 CD1 LEU A 52 -3.602 -2.744 -9.801 1.00 0.00 C ATOM 805 CD2 LEU A 52 -3.061 -0.890 -8.199 1.00 0.00 C ATOM 0 H LEU A 52 1.256 -2.945 -8.591 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.822 -1.261 -7.283 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.285 -3.773 -8.900 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.300 -3.429 -7.514 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.829 -1.513 -9.851 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.190 -2.052 -10.404 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.179 -3.516 -10.444 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.243 -3.207 -9.051 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.639 -0.189 -8.802 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.710 -1.348 -7.452 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.252 -0.357 -7.699 1.00 0.00 H new ATOM 817 N ALA A 53 -0.505 -2.689 -5.215 1.00 0.00 N ATOM 818 CA ALA A 53 -0.081 -3.415 -3.991 1.00 0.00 C ATOM 819 C ALA A 53 -0.792 -4.757 -3.887 1.00 0.00 C ATOM 820 O ALA A 53 -1.893 -4.936 -4.368 1.00 0.00 O ATOM 821 CB ALA A 53 -0.434 -2.591 -2.756 1.00 0.00 C ATOM 0 H ALA A 53 -1.162 -1.923 -5.063 1.00 0.00 H new ATOM 0 HA ALA A 53 0.995 -3.576 -4.049 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.121 -3.127 -1.860 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.078 -1.630 -2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -1.511 -2.427 -2.724 1.00 0.00 H new ATOM 827 N TYR A 54 -0.170 -5.696 -3.233 1.00 0.00 N ATOM 828 CA TYR A 54 -0.798 -7.024 -3.056 1.00 0.00 C ATOM 829 C TYR A 54 -0.236 -7.662 -1.799 1.00 0.00 C ATOM 830 O TYR A 54 0.936 -7.558 -1.523 1.00 0.00 O ATOM 831 CB TYR A 54 -0.477 -7.911 -4.250 1.00 0.00 C ATOM 832 CG TYR A 54 -1.325 -7.494 -5.411 1.00 0.00 C ATOM 833 CD1 TYR A 54 -2.643 -7.944 -5.513 1.00 0.00 C ATOM 834 CD2 TYR A 54 -0.792 -6.655 -6.385 1.00 0.00 C ATOM 835 CE1 TYR A 54 -3.431 -7.543 -6.602 1.00 0.00 C ATOM 836 CE2 TYR A 54 -1.569 -6.259 -7.465 1.00 0.00 C ATOM 837 CZ TYR A 54 -2.891 -6.699 -7.579 1.00 0.00 C ATOM 838 OH TYR A 54 -3.661 -6.304 -8.654 1.00 0.00 O ATOM 0 H TYR A 54 0.754 -5.595 -2.812 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.879 -6.910 -2.974 1.00 0.00 H new ATOM 0 HB2 TYR A 54 0.579 -7.828 -4.507 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -0.664 -8.956 -4.003 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -3.054 -8.597 -4.757 1.00 0.00 H new ATOM 0 HD2 TYR A 54 0.228 -6.311 -6.300 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.452 -7.885 -6.686 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.151 -5.609 -8.219 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.372 -5.418 -8.955 1.00 0.00 H new ATOM 848 N CYS A 55 -1.044 -8.323 -1.030 1.00 0.00 N ATOM 849 CA CYS A 55 -0.493 -8.953 0.192 1.00 0.00 C ATOM 850 C CYS A 55 0.630 -9.910 -0.220 1.00 0.00 C ATOM 851 O CYS A 55 0.893 -10.106 -1.389 1.00 0.00 O ATOM 852 CB CYS A 55 -1.572 -9.763 0.910 1.00 0.00 C ATOM 853 SG CYS A 55 -2.821 -8.659 1.594 1.00 0.00 S ATOM 0 H CYS A 55 -2.043 -8.454 -1.189 1.00 0.00 H new ATOM 0 HA CYS A 55 -0.124 -8.174 0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -2.035 -10.463 0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.123 -10.356 1.707 1.00 0.00 H new ATOM 0 HG CYS A 55 -4.004 -9.081 1.259 1.00 0.00 H new ATOM 858 N GLU A 56 1.272 -10.522 0.730 1.00 0.00 N ATOM 859 CA GLU A 56 2.361 -11.489 0.398 1.00 0.00 C ATOM 860 C GLU A 56 1.772 -12.671 -0.375 1.00 0.00 C ATOM 861 O GLU A 56 2.401 -13.236 -1.249 1.00 0.00 O ATOM 862 CB GLU A 56 2.979 -12.028 1.691 1.00 0.00 C ATOM 863 CG GLU A 56 4.233 -12.846 1.364 1.00 0.00 C ATOM 864 CD GLU A 56 5.058 -13.047 2.637 1.00 0.00 C ATOM 865 OE1 GLU A 56 4.489 -12.946 3.711 1.00 0.00 O ATOM 866 OE2 GLU A 56 6.245 -13.298 2.515 1.00 0.00 O ATOM 0 H GLU A 56 1.093 -10.397 1.726 1.00 0.00 H new ATOM 0 HA GLU A 56 3.117 -10.981 -0.200 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.235 -11.202 2.355 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.256 -12.649 2.219 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.951 -13.812 0.945 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.829 -12.332 0.609 1.00 0.00 H new ATOM 873 N THR A 57 0.578 -13.066 -0.031 1.00 0.00 N ATOM 874 CA THR A 57 -0.060 -14.234 -0.705 1.00 0.00 C ATOM 875 C THR A 57 -0.796 -13.810 -1.971 1.00 0.00 C ATOM 876 O THR A 57 -0.703 -14.464 -2.988 1.00 0.00 O ATOM 877 CB THR A 57 -1.048 -14.896 0.258 1.00 0.00 C ATOM 878 OG1 THR A 57 -0.340 -15.422 1.371 1.00 0.00 O ATOM 879 CG2 THR A 57 -1.786 -16.026 -0.461 1.00 0.00 C ATOM 0 H THR A 57 0.011 -12.627 0.694 1.00 0.00 H new ATOM 0 HA THR A 57 0.724 -14.937 -0.986 1.00 0.00 H new ATOM 0 HB THR A 57 -1.771 -14.157 0.603 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.971 -15.845 1.990 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.489 -16.496 0.226 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.329 -15.621 -1.315 1.00 0.00 H new ATOM 0 HG23 THR A 57 -1.066 -16.768 -0.808 1.00 0.00 H new ATOM 887 N HIS A 58 -1.530 -12.739 -1.934 1.00 0.00 N ATOM 888 CA HIS A 58 -2.258 -12.327 -3.151 1.00 0.00 C ATOM 889 C HIS A 58 -1.239 -11.920 -4.195 1.00 0.00 C ATOM 890 O HIS A 58 -1.321 -12.311 -5.340 1.00 0.00 O ATOM 891 CB HIS A 58 -3.203 -11.173 -2.822 1.00 0.00 C ATOM 892 CG HIS A 58 -4.223 -11.663 -1.819 1.00 0.00 C ATOM 893 ND1 HIS A 58 -4.672 -10.903 -0.736 1.00 0.00 N ATOM 894 CD2 HIS A 58 -4.888 -12.863 -1.725 1.00 0.00 C ATOM 895 CE1 HIS A 58 -5.560 -11.655 -0.058 1.00 0.00 C ATOM 896 NE2 HIS A 58 -5.728 -12.854 -0.617 1.00 0.00 N ATOM 0 H HIS A 58 -1.655 -12.138 -1.120 1.00 0.00 H new ATOM 0 HA HIS A 58 -2.861 -13.149 -3.537 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.645 -10.330 -2.414 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -3.699 -10.820 -3.726 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -4.775 -13.690 -2.410 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -6.075 -11.326 0.833 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -6.342 -13.604 -0.300 1.00 0.00 H new ATOM 904 N TYR A 59 -0.247 -11.181 -3.806 1.00 0.00 N ATOM 905 CA TYR A 59 0.791 -10.800 -4.771 1.00 0.00 C ATOM 906 C TYR A 59 1.268 -12.066 -5.438 1.00 0.00 C ATOM 907 O TYR A 59 1.242 -12.215 -6.643 1.00 0.00 O ATOM 908 CB TYR A 59 1.959 -10.193 -4.010 1.00 0.00 C ATOM 909 CG TYR A 59 3.143 -10.047 -4.930 1.00 0.00 C ATOM 910 CD1 TYR A 59 2.950 -9.669 -6.261 1.00 0.00 C ATOM 911 CD2 TYR A 59 4.436 -10.294 -4.453 1.00 0.00 C ATOM 912 CE1 TYR A 59 4.042 -9.536 -7.110 1.00 0.00 C ATOM 913 CE2 TYR A 59 5.533 -10.158 -5.308 1.00 0.00 C ATOM 914 CZ TYR A 59 5.336 -9.778 -6.639 1.00 0.00 C ATOM 915 OH TYR A 59 6.418 -9.643 -7.486 1.00 0.00 O ATOM 0 H TYR A 59 -0.116 -10.827 -2.858 1.00 0.00 H new ATOM 0 HA TYR A 59 0.407 -10.087 -5.500 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.677 -9.220 -3.607 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.221 -10.825 -3.162 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.953 -9.480 -6.630 1.00 0.00 H new ATOM 0 HD2 TYR A 59 4.585 -10.589 -3.425 1.00 0.00 H new ATOM 0 HE1 TYR A 59 3.890 -9.244 -8.139 1.00 0.00 H new ATOM 0 HE2 TYR A 59 6.531 -10.346 -4.941 1.00 0.00 H new ATOM 0 HH TYR A 59 7.243 -9.847 -6.998 1.00 0.00 H new ATOM 925 N ASN A 60 1.706 -12.977 -4.634 1.00 0.00 N ATOM 926 CA ASN A 60 2.195 -14.254 -5.176 1.00 0.00 C ATOM 927 C ASN A 60 1.039 -14.987 -5.844 1.00 0.00 C ATOM 928 O ASN A 60 1.169 -15.492 -6.942 1.00 0.00 O ATOM 929 CB ASN A 60 2.779 -15.110 -4.053 1.00 0.00 C ATOM 930 CG ASN A 60 4.179 -14.607 -3.697 1.00 0.00 C ATOM 931 OD1 ASN A 60 5.150 -14.979 -4.327 1.00 0.00 O ATOM 932 ND2 ASN A 60 4.326 -13.770 -2.707 1.00 0.00 N ATOM 0 H ASN A 60 1.746 -12.890 -3.619 1.00 0.00 H new ATOM 0 HA ASN A 60 2.978 -14.063 -5.910 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.133 -15.067 -3.176 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.825 -16.154 -4.364 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.255 -13.428 -2.462 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.512 -13.458 -2.178 1.00 0.00 H new ATOM 939 N GLN A 61 -0.104 -15.034 -5.213 1.00 0.00 N ATOM 940 CA GLN A 61 -1.253 -15.721 -5.867 1.00 0.00 C ATOM 941 C GLN A 61 -1.426 -15.082 -7.234 1.00 0.00 C ATOM 942 O GLN A 61 -1.773 -15.719 -8.208 1.00 0.00 O ATOM 943 CB GLN A 61 -2.535 -15.534 -5.046 1.00 0.00 C ATOM 944 CG GLN A 61 -3.551 -16.613 -5.429 1.00 0.00 C ATOM 945 CD GLN A 61 -3.144 -17.947 -4.802 1.00 0.00 C ATOM 946 OE1 GLN A 61 -2.042 -18.089 -4.308 1.00 0.00 O ATOM 947 NE2 GLN A 61 -3.992 -18.938 -4.798 1.00 0.00 N ATOM 0 H GLN A 61 -0.289 -14.635 -4.293 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.063 -16.791 -5.946 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.309 -15.594 -3.981 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -2.954 -14.544 -5.228 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -4.546 -16.328 -5.087 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -3.602 -16.710 -6.513 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -4.917 -18.820 -5.212 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -3.731 -19.831 -4.381 1.00 0.00 H new ATOM 956 N LEU A 62 -1.158 -13.811 -7.297 1.00 0.00 N ATOM 957 CA LEU A 62 -1.265 -13.074 -8.581 1.00 0.00 C ATOM 958 C LEU A 62 -0.029 -13.360 -9.434 1.00 0.00 C ATOM 959 O LEU A 62 -0.101 -13.434 -10.646 1.00 0.00 O ATOM 960 CB LEU A 62 -1.339 -11.567 -8.291 1.00 0.00 C ATOM 961 CG LEU A 62 -2.802 -11.110 -8.168 1.00 0.00 C ATOM 962 CD1 LEU A 62 -3.269 -11.190 -6.714 1.00 0.00 C ATOM 963 CD2 LEU A 62 -2.913 -9.665 -8.643 1.00 0.00 C ATOM 0 H LEU A 62 -0.865 -13.244 -6.501 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.160 -13.394 -9.114 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.803 -11.342 -7.369 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.845 -11.013 -9.089 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.427 -11.762 -8.778 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.307 -10.863 -6.647 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.189 -12.219 -6.362 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.644 -10.546 -6.095 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.948 -9.333 -8.559 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.277 -9.030 -8.027 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.594 -9.598 -9.683 1.00 0.00 H new ATOM 975 N PHE A 63 1.106 -13.508 -8.813 1.00 0.00 N ATOM 976 CA PHE A 63 2.351 -13.773 -9.588 1.00 0.00 C ATOM 977 C PHE A 63 3.402 -14.420 -8.687 1.00 0.00 C ATOM 978 O PHE A 63 3.586 -15.621 -8.686 1.00 0.00 O ATOM 979 CB PHE A 63 2.896 -12.443 -10.125 1.00 0.00 C ATOM 980 CG PHE A 63 2.244 -12.126 -11.448 1.00 0.00 C ATOM 981 CD1 PHE A 63 2.756 -12.671 -12.632 1.00 0.00 C ATOM 982 CD2 PHE A 63 1.124 -11.292 -11.487 1.00 0.00 C ATOM 983 CE1 PHE A 63 2.146 -12.377 -13.858 1.00 0.00 C ATOM 984 CE2 PHE A 63 0.512 -10.998 -12.713 1.00 0.00 C ATOM 985 CZ PHE A 63 1.024 -11.541 -13.898 1.00 0.00 C ATOM 0 H PHE A 63 1.227 -13.457 -7.801 1.00 0.00 H new ATOM 0 HA PHE A 63 2.125 -14.448 -10.414 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.700 -11.643 -9.411 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.977 -12.504 -10.246 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.621 -13.317 -12.600 1.00 0.00 H new ATOM 0 HD2 PHE A 63 0.730 -10.874 -10.573 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.541 -12.795 -14.772 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -0.354 -10.353 -12.744 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.553 -11.315 -14.843 1.00 0.00 H new ATOM 995 N GLY A 64 4.096 -13.625 -7.928 1.00 0.00 N ATOM 996 CA GLY A 64 5.150 -14.174 -7.026 1.00 0.00 C ATOM 997 C GLY A 64 6.473 -14.273 -7.785 1.00 0.00 C ATOM 998 O GLY A 64 7.284 -15.141 -7.532 1.00 0.00 O ATOM 0 H GLY A 64 3.981 -12.612 -7.891 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.267 -13.532 -6.153 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.854 -15.157 -6.661 1.00 0.00 H new