USER MOD reduce.3.24.130724 H: found=0, std=0, add=639, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 650 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 28 LYS NZ :NH3+ -137:sc= 0.28 (180deg=0.00148) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0.0868 USER MOD Single : A 13 LYS NZ :NH3+ -145:sc= -0.0459 (180deg=-0.669) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.132) USER MOD Single : A 21 LYS NZ :NH3+ 172:sc= 0.0149 (180deg=0.00719) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.0505 X(o=-0.05,f=-0.11) USER MOD Single : A 32 THR OG1 : rot -129:sc= -0.0628 USER MOD Single : A 37 GLN : amide:sc= -2.22! C(o=-2.2!,f=-1.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -175:sc= -0.546 (180deg=-0.551) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 TYR OH : rot 142:sc= -0.0659 USER MOD Single : A 46 LYS NZ :NH3+ -124:sc= -0.159 (180deg=-2.59!) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= -1.14 X(o=-1.1,f=-1) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc=0.000274 USER MOD Single : A 75 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.019) USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 77 GLN : amide:sc= 0.556 K(o=0.56,f=-0.98) USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 LYS NZ :NH3+ -157:sc=-0.00872 (180deg=-0.226) USER MOD Single : A 80 MET CE :methyl -123:sc= -0.114 (180deg=-1.51!) USER MOD Single : A 81 LYS NZ :NH3+ -152:sc= -1.28 (180deg=-3.01!) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 86 ASN : amide:sc= -0.0548 K(o=-0.055,f=-0.62) USER MOD Single : A 89 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 10 2.055 21.028 -3.300 1.00 72.41 N ATOM 97 CA ALA A 10 1.725 20.069 -4.349 1.00 51.22 C ATOM 98 C ALA A 10 1.984 18.640 -3.888 1.00 22.42 C ATOM 99 O ALA A 10 1.199 17.735 -4.170 1.00 52.00 O ATOM 100 CB ALA A 10 2.521 20.373 -5.610 1.00 43.42 C ATOM 0 HA ALA A 10 0.662 20.162 -4.572 1.00 51.22 H new ATOM 0 HB1 ALA A 10 2.265 19.650 -6.385 1.00 43.42 H new ATOM 0 HB2 ALA A 10 2.282 21.378 -5.958 1.00 43.42 H new ATOM 0 HB3 ALA A 10 3.587 20.309 -5.392 1.00 43.42 H new ATOM 106 N GLU A 11 3.092 18.443 -3.179 1.00 23.43 N ATOM 107 CA GLU A 11 3.456 17.122 -2.681 1.00 71.14 C ATOM 108 C GLU A 11 2.524 16.690 -1.552 1.00 54.22 C ATOM 109 O GLU A 11 2.009 15.571 -1.549 1.00 23.44 O ATOM 110 CB GLU A 11 4.905 17.117 -2.192 1.00 62.31 C ATOM 111 CG GLU A 11 5.927 17.197 -3.314 1.00 72.32 C ATOM 112 CD GLU A 11 6.790 18.440 -3.229 1.00 42.25 C ATOM 113 OE1 GLU A 11 6.252 19.512 -2.881 1.00 61.43 O ATOM 114 OE2 GLU A 11 8.002 18.342 -3.510 1.00 45.40 O ATOM 0 H GLU A 11 3.752 19.182 -2.937 1.00 23.43 H new ATOM 0 HA GLU A 11 3.356 16.413 -3.503 1.00 71.14 H new ATOM 0 HB2 GLU A 11 5.054 17.959 -1.516 1.00 62.31 H new ATOM 0 HB3 GLU A 11 5.082 16.209 -1.615 1.00 62.31 H new ATOM 0 HG2 GLU A 11 6.565 16.314 -3.283 1.00 72.32 H new ATOM 0 HG3 GLU A 11 5.410 17.183 -4.273 1.00 72.32 H new ATOM 122 N ILE A 12 2.313 17.586 -0.593 1.00 33.03 N ATOM 123 CA ILE A 12 1.444 17.300 0.541 1.00 23.04 C ATOM 124 C ILE A 12 0.031 16.957 0.079 1.00 23.35 C ATOM 125 O ILE A 12 -0.466 15.860 0.331 1.00 72.32 O ATOM 126 CB ILE A 12 1.378 18.491 1.515 1.00 52.40 C ATOM 127 CG1 ILE A 12 2.648 18.554 2.365 1.00 22.44 C ATOM 128 CG2 ILE A 12 0.147 18.384 2.401 1.00 13.11 C ATOM 129 CD1 ILE A 12 2.664 19.705 3.345 1.00 4.04 C ATOM 0 H ILE A 12 2.732 18.516 -0.579 1.00 33.03 H new ATOM 0 HA ILE A 12 1.873 16.442 1.058 1.00 23.04 H new ATOM 0 HB ILE A 12 1.305 19.411 0.935 1.00 52.40 H new ATOM 0 HG12 ILE A 12 2.754 17.619 2.914 1.00 22.44 H new ATOM 0 HG13 ILE A 12 3.512 18.637 1.706 1.00 22.44 H new ATOM 0 HG21 ILE A 12 0.115 19.233 3.084 1.00 13.11 H new ATOM 0 HG22 ILE A 12 -0.749 18.383 1.780 1.00 13.11 H new ATOM 0 HG23 ILE A 12 0.191 17.459 2.975 1.00 13.11 H new ATOM 0 HD11 ILE A 12 3.594 19.686 3.913 1.00 4.04 H new ATOM 0 HD12 ILE A 12 2.590 20.647 2.801 1.00 4.04 H new ATOM 0 HD13 ILE A 12 1.820 19.613 4.028 1.00 4.04 H new ATOM 141 N LYS A 13 -0.609 17.903 -0.599 1.00 32.43 N ATOM 142 CA LYS A 13 -1.963 17.702 -1.100 1.00 50.24 C ATOM 143 C LYS A 13 -2.159 16.266 -1.579 1.00 2.02 C ATOM 144 O LYS A 13 -3.245 15.702 -1.451 1.00 14.30 O ATOM 145 CB LYS A 13 -2.256 18.676 -2.243 1.00 53.42 C ATOM 146 CG LYS A 13 -1.292 18.554 -3.410 1.00 31.30 C ATOM 147 CD LYS A 13 -1.906 19.076 -4.697 1.00 40.43 C ATOM 148 CE LYS A 13 -2.326 20.532 -4.565 1.00 43.22 C ATOM 149 NZ LYS A 13 -3.765 20.665 -4.203 1.00 61.42 N ATOM 0 H LYS A 13 -0.211 18.817 -0.814 1.00 32.43 H new ATOM 0 HA LYS A 13 -2.658 17.892 -0.282 1.00 50.24 H new ATOM 0 HB2 LYS A 13 -3.271 18.506 -2.602 1.00 53.42 H new ATOM 0 HB3 LYS A 13 -2.220 19.695 -1.858 1.00 53.42 H new ATOM 0 HG2 LYS A 13 -0.380 19.109 -3.189 1.00 31.30 H new ATOM 0 HG3 LYS A 13 -1.006 17.510 -3.539 1.00 31.30 H new ATOM 0 HD2 LYS A 13 -1.188 18.976 -5.511 1.00 40.43 H new ATOM 0 HD3 LYS A 13 -2.772 18.469 -4.960 1.00 40.43 H new ATOM 0 HE2 LYS A 13 -1.714 21.019 -3.805 1.00 43.22 H new ATOM 0 HE3 LYS A 13 -2.139 21.050 -5.505 1.00 43.22 H new ATOM 0 HZ1 LYS A 13 -4.164 21.506 -4.668 1.00 61.42 H new ATOM 0 HZ2 LYS A 13 -4.282 19.819 -4.517 1.00 61.42 H new ATOM 0 HZ3 LYS A 13 -3.856 20.764 -3.172 1.00 61.42 H new ATOM 163 N ILE A 14 -1.100 15.683 -2.130 1.00 1.42 N ATOM 164 CA ILE A 14 -1.156 14.312 -2.625 1.00 4.23 C ATOM 165 C ILE A 14 -1.100 13.311 -1.479 1.00 10.40 C ATOM 166 O ILE A 14 -1.923 12.398 -1.399 1.00 74.11 O ATOM 167 CB ILE A 14 -0.003 14.021 -3.604 1.00 23.33 C ATOM 168 CG1 ILE A 14 -0.082 14.954 -4.814 1.00 23.54 C ATOM 169 CG2 ILE A 14 -0.038 12.565 -4.046 1.00 52.41 C ATOM 170 CD1 ILE A 14 1.102 14.833 -5.749 1.00 53.43 C ATOM 0 H ILE A 14 -0.194 16.137 -2.245 1.00 1.42 H new ATOM 0 HA ILE A 14 -2.105 14.204 -3.151 1.00 4.23 H new ATOM 0 HB ILE A 14 0.942 14.202 -3.092 1.00 23.33 H new ATOM 0 HG12 ILE A 14 -0.996 14.740 -5.368 1.00 23.54 H new ATOM 0 HG13 ILE A 14 -0.155 15.984 -4.464 1.00 23.54 H new ATOM 0 HG21 ILE A 14 0.783 12.375 -4.738 1.00 52.41 H new ATOM 0 HG22 ILE A 14 0.064 11.918 -3.175 1.00 52.41 H new ATOM 0 HG23 ILE A 14 -0.986 12.358 -4.543 1.00 52.41 H new ATOM 0 HD11 ILE A 14 0.979 15.523 -6.584 1.00 53.43 H new ATOM 0 HD12 ILE A 14 2.018 15.076 -5.210 1.00 53.43 H new ATOM 0 HD13 ILE A 14 1.164 13.813 -6.128 1.00 53.43 H new ATOM 182 N ILE A 15 -0.128 13.489 -0.590 1.00 43.31 N ATOM 183 CA ILE A 15 0.032 12.602 0.554 1.00 72.30 C ATOM 184 C ILE A 15 -1.247 12.536 1.382 1.00 12.30 C ATOM 185 O ILE A 15 -1.755 11.453 1.674 1.00 21.40 O ATOM 186 CB ILE A 15 1.193 13.054 1.460 1.00 63.02 C ATOM 187 CG1 ILE A 15 2.522 12.957 0.708 1.00 22.21 C ATOM 188 CG2 ILE A 15 1.232 12.216 2.729 1.00 31.54 C ATOM 189 CD1 ILE A 15 3.633 13.767 1.338 1.00 62.12 C ATOM 0 H ILE A 15 0.560 14.240 -0.641 1.00 43.31 H new ATOM 0 HA ILE A 15 0.256 11.612 0.156 1.00 72.30 H new ATOM 0 HB ILE A 15 1.032 14.095 1.741 1.00 63.02 H new ATOM 0 HG12 ILE A 15 2.828 11.912 0.660 1.00 22.21 H new ATOM 0 HG13 ILE A 15 2.375 13.294 -0.318 1.00 22.21 H new ATOM 0 HG21 ILE A 15 2.058 12.547 3.359 1.00 31.54 H new ATOM 0 HG22 ILE A 15 0.293 12.332 3.271 1.00 31.54 H new ATOM 0 HG23 ILE A 15 1.373 11.167 2.468 1.00 31.54 H new ATOM 0 HD11 ILE A 15 4.545 13.651 0.752 1.00 62.12 H new ATOM 0 HD12 ILE A 15 3.348 14.819 1.362 1.00 62.12 H new ATOM 0 HD13 ILE A 15 3.808 13.416 2.355 1.00 62.12 H new ATOM 201 N ARG A 16 -1.764 13.701 1.756 1.00 11.44 N ATOM 202 CA ARG A 16 -2.985 13.778 2.550 1.00 2.15 C ATOM 203 C ARG A 16 -4.062 12.859 1.980 1.00 22.54 C ATOM 204 O ARG A 16 -4.816 12.234 2.725 1.00 11.21 O ATOM 205 CB ARG A 16 -3.500 15.216 2.595 1.00 3.52 C ATOM 206 CG ARG A 16 -3.758 15.816 1.222 1.00 61.21 C ATOM 207 CD ARG A 16 -4.778 16.940 1.287 1.00 64.10 C ATOM 208 NE ARG A 16 -4.436 17.935 2.300 1.00 12.22 N ATOM 209 CZ ARG A 16 -5.080 19.087 2.446 1.00 73.52 C ATOM 210 NH1 ARG A 16 -6.097 19.389 1.651 1.00 63.41 N ATOM 211 NH2 ARG A 16 -4.709 19.939 3.392 1.00 12.31 N ATOM 0 H ARG A 16 -1.356 14.606 1.522 1.00 11.44 H new ATOM 0 HA ARG A 16 -2.751 13.452 3.563 1.00 2.15 H new ATOM 0 HB2 ARG A 16 -4.424 15.244 3.173 1.00 3.52 H new ATOM 0 HB3 ARG A 16 -2.775 15.836 3.122 1.00 3.52 H new ATOM 0 HG2 ARG A 16 -2.824 16.195 0.808 1.00 61.21 H new ATOM 0 HG3 ARG A 16 -4.114 15.039 0.546 1.00 61.21 H new ATOM 0 HD2 ARG A 16 -4.846 17.424 0.313 1.00 64.10 H new ATOM 0 HD3 ARG A 16 -5.762 16.524 1.506 1.00 64.10 H new ATOM 0 HE ARG A 16 -3.660 17.734 2.930 1.00 12.22 H new ATOM 0 HH11 ARG A 16 -6.387 18.735 0.924 1.00 63.41 H new ATOM 0 HH12 ARG A 16 -6.589 20.275 1.767 1.00 63.41 H new ATOM 0 HH21 ARG A 16 -3.929 19.709 4.008 1.00 12.31 H new ATOM 0 HH22 ARG A 16 -5.204 20.824 3.504 1.00 12.31 H new ATOM 225 N GLU A 17 -4.126 12.781 0.655 1.00 60.24 N ATOM 226 CA GLU A 17 -5.110 11.938 -0.013 1.00 3.40 C ATOM 227 C GLU A 17 -4.670 10.478 -0.010 1.00 61.31 C ATOM 228 O GLU A 17 -5.344 9.616 0.553 1.00 13.32 O ATOM 229 CB GLU A 17 -5.329 12.412 -1.452 1.00 11.24 C ATOM 230 CG GLU A 17 -6.785 12.407 -1.880 1.00 62.14 C ATOM 231 CD GLU A 17 -7.014 11.624 -3.159 1.00 52.55 C ATOM 232 OE1 GLU A 17 -8.025 10.893 -3.234 1.00 33.32 O ATOM 233 OE2 GLU A 17 -6.183 11.740 -4.085 1.00 42.53 O ATOM 0 H GLU A 17 -3.509 13.291 0.023 1.00 60.24 H new ATOM 0 HA GLU A 17 -6.048 12.018 0.536 1.00 3.40 H new ATOM 0 HB2 GLU A 17 -4.932 13.422 -1.557 1.00 11.24 H new ATOM 0 HB3 GLU A 17 -4.759 11.773 -2.127 1.00 11.24 H new ATOM 0 HG2 GLU A 17 -7.393 11.979 -1.083 1.00 62.14 H new ATOM 0 HG3 GLU A 17 -7.122 13.434 -2.022 1.00 62.14 H new ATOM 241 N ALA A 18 -3.533 10.207 -0.643 1.00 60.51 N ATOM 242 CA ALA A 18 -3.002 8.852 -0.712 1.00 63.41 C ATOM 243 C ALA A 18 -2.923 8.223 0.673 1.00 33.21 C ATOM 244 O ALA A 18 -2.916 6.999 0.811 1.00 30.01 O ATOM 245 CB ALA A 18 -1.629 8.855 -1.372 1.00 11.44 C ATOM 0 H ALA A 18 -2.962 10.908 -1.115 1.00 60.51 H new ATOM 0 HA ALA A 18 -3.682 8.252 -1.317 1.00 63.41 H new ATOM 0 HB1 ALA A 18 -1.245 7.836 -1.417 1.00 11.44 H new ATOM 0 HB2 ALA A 18 -1.712 9.256 -2.382 1.00 11.44 H new ATOM 0 HB3 ALA A 18 -0.947 9.475 -0.790 1.00 11.44 H new ATOM 251 N TYR A 19 -2.861 9.065 1.699 1.00 4.21 N ATOM 252 CA TYR A 19 -2.779 8.590 3.075 1.00 75.54 C ATOM 253 C TYR A 19 -4.150 8.152 3.582 1.00 54.42 C ATOM 254 O TYR A 19 -4.265 7.200 4.355 1.00 3.33 O ATOM 255 CB TYR A 19 -2.214 9.685 3.981 1.00 4.11 C ATOM 256 CG TYR A 19 -2.334 9.372 5.456 1.00 41.21 C ATOM 257 CD1 TYR A 19 -1.661 8.292 6.014 1.00 32.05 C ATOM 258 CD2 TYR A 19 -3.119 10.158 6.290 1.00 12.04 C ATOM 259 CE1 TYR A 19 -1.769 8.003 7.360 1.00 34.20 C ATOM 260 CE2 TYR A 19 -3.231 9.876 7.638 1.00 55.50 C ATOM 261 CZ TYR A 19 -2.554 8.797 8.169 1.00 1.50 C ATOM 262 OH TYR A 19 -2.662 8.513 9.510 1.00 53.12 O ATOM 0 H TYR A 19 -2.866 10.080 1.603 1.00 4.21 H new ATOM 0 HA TYR A 19 -2.111 7.729 3.097 1.00 75.54 H new ATOM 0 HB2 TYR A 19 -1.164 9.842 3.736 1.00 4.11 H new ATOM 0 HB3 TYR A 19 -2.733 10.621 3.773 1.00 4.11 H new ATOM 0 HD1 TYR A 19 -1.043 7.668 5.385 1.00 32.05 H new ATOM 0 HD2 TYR A 19 -3.650 11.003 5.878 1.00 12.04 H new ATOM 0 HE1 TYR A 19 -1.241 7.158 7.777 1.00 34.20 H new ATOM 0 HE2 TYR A 19 -3.845 10.497 8.273 1.00 55.50 H new ATOM 0 HH TYR A 19 -3.252 9.169 9.937 1.00 53.12 H new ATOM 272 N LYS A 20 -5.189 8.853 3.142 1.00 24.11 N ATOM 273 CA LYS A 20 -6.553 8.539 3.549 1.00 72.43 C ATOM 274 C LYS A 20 -7.105 7.368 2.740 1.00 4.42 C ATOM 275 O LYS A 20 -7.482 6.338 3.299 1.00 63.11 O ATOM 276 CB LYS A 20 -7.455 9.762 3.374 1.00 21.04 C ATOM 277 CG LYS A 20 -8.436 9.963 4.515 1.00 54.33 C ATOM 278 CD LYS A 20 -9.460 11.036 4.188 1.00 75.15 C ATOM 279 CE LYS A 20 -10.842 10.663 4.704 1.00 43.23 C ATOM 280 NZ LYS A 20 -10.825 10.344 6.158 1.00 65.30 N ATOM 0 H LYS A 20 -5.112 9.644 2.502 1.00 24.11 H new ATOM 0 HA LYS A 20 -6.535 8.257 4.602 1.00 72.43 H new ATOM 0 HB2 LYS A 20 -6.832 10.652 3.281 1.00 21.04 H new ATOM 0 HB3 LYS A 20 -8.011 9.663 2.442 1.00 21.04 H new ATOM 0 HG2 LYS A 20 -8.947 9.024 4.726 1.00 54.33 H new ATOM 0 HG3 LYS A 20 -7.893 10.241 5.418 1.00 54.33 H new ATOM 0 HD2 LYS A 20 -9.149 11.983 4.629 1.00 75.15 H new ATOM 0 HD3 LYS A 20 -9.501 11.185 3.109 1.00 75.15 H new ATOM 0 HE2 LYS A 20 -11.532 11.487 4.521 1.00 43.23 H new ATOM 0 HE3 LYS A 20 -11.217 9.804 4.148 1.00 43.23 H new ATOM 0 HZ1 LYS A 20 -11.799 10.328 6.521 1.00 65.30 H new ATOM 0 HZ2 LYS A 20 -10.386 9.413 6.304 1.00 65.30 H new ATOM 0 HZ3 LYS A 20 -10.278 11.068 6.666 1.00 65.30 H new ATOM 294 N LYS A 21 -7.149 7.533 1.423 1.00 4.13 N ATOM 295 CA LYS A 21 -7.650 6.490 0.536 1.00 43.35 C ATOM 296 C LYS A 21 -6.912 5.177 0.769 1.00 71.23 C ATOM 297 O LYS A 21 -7.483 4.097 0.613 1.00 24.12 O ATOM 298 CB LYS A 21 -7.503 6.919 -0.925 1.00 73.11 C ATOM 299 CG LYS A 21 -8.124 8.271 -1.229 1.00 12.22 C ATOM 300 CD LYS A 21 -9.014 8.212 -2.460 1.00 24.03 C ATOM 301 CE LYS A 21 -10.209 9.143 -2.329 1.00 4.34 C ATOM 302 NZ LYS A 21 -10.744 9.550 -3.657 1.00 44.14 N ATOM 0 H LYS A 21 -6.843 8.381 0.945 1.00 4.13 H new ATOM 0 HA LYS A 21 -8.706 6.336 0.758 1.00 43.35 H new ATOM 0 HB2 LYS A 21 -6.444 6.950 -1.181 1.00 73.11 H new ATOM 0 HB3 LYS A 21 -7.964 6.165 -1.564 1.00 73.11 H new ATOM 0 HG2 LYS A 21 -8.709 8.605 -0.372 1.00 12.22 H new ATOM 0 HG3 LYS A 21 -7.336 9.008 -1.384 1.00 12.22 H new ATOM 0 HD2 LYS A 21 -8.435 8.484 -3.342 1.00 24.03 H new ATOM 0 HD3 LYS A 21 -9.362 7.190 -2.610 1.00 24.03 H new ATOM 0 HE2 LYS A 21 -10.994 8.648 -1.758 1.00 4.34 H new ATOM 0 HE3 LYS A 21 -9.918 10.031 -1.767 1.00 4.34 H new ATOM 0 HZ1 LYS A 21 -11.635 10.071 -3.528 1.00 44.14 H new ATOM 0 HZ2 LYS A 21 -10.052 10.160 -4.138 1.00 44.14 H new ATOM 0 HZ3 LYS A 21 -10.919 8.703 -4.235 1.00 44.14 H new ATOM 316 N ALA A 22 -5.642 5.276 1.145 1.00 34.31 N ATOM 317 CA ALA A 22 -4.828 4.095 1.404 1.00 23.40 C ATOM 318 C ALA A 22 -5.305 3.361 2.652 1.00 31.31 C ATOM 319 O ALA A 22 -5.514 2.147 2.629 1.00 14.23 O ATOM 320 CB ALA A 22 -3.364 4.484 1.544 1.00 33.51 C ATOM 0 H ALA A 22 -5.154 6.162 1.277 1.00 34.31 H new ATOM 0 HA ALA A 22 -4.933 3.419 0.556 1.00 23.40 H new ATOM 0 HB1 ALA A 22 -2.767 3.592 1.737 1.00 33.51 H new ATOM 0 HB2 ALA A 22 -3.023 4.956 0.622 1.00 33.51 H new ATOM 0 HB3 ALA A 22 -3.251 5.183 2.373 1.00 33.51 H new ATOM 326 N PHE A 23 -5.475 4.103 3.741 1.00 70.33 N ATOM 327 CA PHE A 23 -5.926 3.522 4.999 1.00 54.12 C ATOM 328 C PHE A 23 -7.433 3.286 4.981 1.00 60.12 C ATOM 329 O PHE A 23 -7.979 2.609 5.854 1.00 22.55 O ATOM 330 CB PHE A 23 -5.556 4.436 6.170 1.00 44.12 C ATOM 331 CG PHE A 23 -4.437 3.903 7.016 1.00 12.12 C ATOM 332 CD1 PHE A 23 -4.553 2.676 7.649 1.00 11.13 C ATOM 333 CD2 PHE A 23 -3.268 4.630 7.182 1.00 54.14 C ATOM 334 CE1 PHE A 23 -3.525 2.183 8.429 1.00 54.24 C ATOM 335 CE2 PHE A 23 -2.237 4.141 7.961 1.00 24.34 C ATOM 336 CZ PHE A 23 -2.365 2.916 8.587 1.00 63.24 C ATOM 0 H PHE A 23 -5.307 5.108 3.777 1.00 70.33 H new ATOM 0 HA PHE A 23 -5.427 2.561 5.125 1.00 54.12 H new ATOM 0 HB2 PHE A 23 -5.273 5.414 5.781 1.00 44.12 H new ATOM 0 HB3 PHE A 23 -6.435 4.584 6.797 1.00 44.12 H new ATOM 0 HD1 PHE A 23 -5.458 2.098 7.531 1.00 11.13 H new ATOM 0 HD2 PHE A 23 -3.162 5.589 6.697 1.00 54.14 H new ATOM 0 HE1 PHE A 23 -3.628 1.224 8.915 1.00 54.24 H new ATOM 0 HE2 PHE A 23 -1.331 4.716 8.081 1.00 24.34 H new ATOM 0 HZ PHE A 23 -1.561 2.533 9.198 1.00 63.24 H new ATOM 346 N LEU A 24 -8.102 3.849 3.980 1.00 70.41 N ATOM 347 CA LEU A 24 -9.547 3.701 3.846 1.00 24.22 C ATOM 348 C LEU A 24 -9.913 2.275 3.447 1.00 52.02 C ATOM 349 O LEU A 24 -10.767 1.644 4.071 1.00 24.41 O ATOM 350 CB LEU A 24 -10.086 4.687 2.809 1.00 21.44 C ATOM 351 CG LEU A 24 -11.273 4.203 1.976 1.00 14.43 C ATOM 352 CD1 LEU A 24 -12.532 4.140 2.829 1.00 25.33 C ATOM 353 CD2 LEU A 24 -11.486 5.111 0.773 1.00 50.32 C ATOM 0 H LEU A 24 -7.667 4.412 3.249 1.00 70.41 H new ATOM 0 HA LEU A 24 -10.001 3.916 4.813 1.00 24.22 H new ATOM 0 HB2 LEU A 24 -10.379 5.602 3.325 1.00 21.44 H new ATOM 0 HB3 LEU A 24 -9.274 4.949 2.130 1.00 21.44 H new ATOM 0 HG LEU A 24 -11.053 3.199 1.613 1.00 14.43 H new ATOM 0 HD11 LEU A 24 -13.367 3.794 2.220 1.00 25.33 H new ATOM 0 HD12 LEU A 24 -12.376 3.449 3.658 1.00 25.33 H new ATOM 0 HD13 LEU A 24 -12.756 5.132 3.221 1.00 25.33 H new ATOM 0 HD21 LEU A 24 -12.335 4.751 0.191 1.00 50.32 H new ATOM 0 HD22 LEU A 24 -11.684 6.127 1.115 1.00 50.32 H new ATOM 0 HD23 LEU A 24 -10.591 5.106 0.150 1.00 50.32 H new ATOM 365 N PHE A 25 -9.261 1.771 2.403 1.00 14.31 N ATOM 366 CA PHE A 25 -9.518 0.420 1.921 1.00 74.00 C ATOM 367 C PHE A 25 -8.872 -0.616 2.838 1.00 53.54 C ATOM 368 O PHE A 25 -9.368 -1.734 2.974 1.00 32.53 O ATOM 369 CB PHE A 25 -8.990 0.255 0.495 1.00 21.25 C ATOM 370 CG PHE A 25 -9.671 1.146 -0.503 1.00 44.33 C ATOM 371 CD1 PHE A 25 -11.054 1.216 -0.558 1.00 20.50 C ATOM 372 CD2 PHE A 25 -8.930 1.914 -1.387 1.00 51.20 C ATOM 373 CE1 PHE A 25 -11.683 2.035 -1.477 1.00 52.20 C ATOM 374 CE2 PHE A 25 -9.554 2.735 -2.307 1.00 62.13 C ATOM 375 CZ PHE A 25 -10.934 2.795 -2.351 1.00 4.33 C ATOM 0 H PHE A 25 -8.551 2.279 1.875 1.00 14.31 H new ATOM 0 HA PHE A 25 -10.596 0.259 1.922 1.00 74.00 H new ATOM 0 HB2 PHE A 25 -7.920 0.464 0.486 1.00 21.25 H new ATOM 0 HB3 PHE A 25 -9.115 -0.783 0.188 1.00 21.25 H new ATOM 0 HD1 PHE A 25 -11.647 0.625 0.124 1.00 20.50 H new ATOM 0 HD2 PHE A 25 -7.851 1.870 -1.357 1.00 51.20 H new ATOM 0 HE1 PHE A 25 -12.762 2.080 -1.511 1.00 52.20 H new ATOM 0 HE2 PHE A 25 -8.964 3.328 -2.990 1.00 62.13 H new ATOM 0 HZ PHE A 25 -11.425 3.436 -3.068 1.00 4.33 H new ATOM 385 N VAL A 26 -7.763 -0.235 3.463 1.00 11.14 N ATOM 386 CA VAL A 26 -7.050 -1.128 4.367 1.00 31.33 C ATOM 387 C VAL A 26 -7.929 -1.537 5.544 1.00 25.14 C ATOM 388 O VAL A 26 -7.960 -2.704 5.932 1.00 60.22 O ATOM 389 CB VAL A 26 -5.763 -0.473 4.905 1.00 2.31 C ATOM 390 CG1 VAL A 26 -5.301 -1.168 6.176 1.00 62.12 C ATOM 391 CG2 VAL A 26 -4.671 -0.498 3.846 1.00 2.24 C ATOM 0 H VAL A 26 -7.339 0.687 3.360 1.00 11.14 H new ATOM 0 HA VAL A 26 -6.784 -2.014 3.791 1.00 31.33 H new ATOM 0 HB VAL A 26 -5.979 0.568 5.147 1.00 2.31 H new ATOM 0 HG11 VAL A 26 -4.391 -0.692 6.541 1.00 62.12 H new ATOM 0 HG12 VAL A 26 -6.079 -1.093 6.935 1.00 62.12 H new ATOM 0 HG13 VAL A 26 -5.101 -2.218 5.964 1.00 62.12 H new ATOM 0 HG21 VAL A 26 -3.769 -0.032 4.242 1.00 2.24 H new ATOM 0 HG22 VAL A 26 -4.455 -1.530 3.571 1.00 2.24 H new ATOM 0 HG23 VAL A 26 -5.006 0.050 2.965 1.00 2.24 H new ATOM 401 N ASN A 27 -8.641 -0.567 6.108 1.00 62.34 N ATOM 402 CA ASN A 27 -9.521 -0.827 7.241 1.00 45.51 C ATOM 403 C ASN A 27 -10.645 -1.782 6.850 1.00 42.42 C ATOM 404 O ASN A 27 -11.131 -2.559 7.673 1.00 25.15 O ATOM 405 CB ASN A 27 -10.110 0.483 7.766 1.00 12.43 C ATOM 406 CG ASN A 27 -10.756 0.322 9.129 1.00 1.32 C ATOM 407 OD1 ASN A 27 -10.087 0.404 10.160 1.00 21.51 O ATOM 408 ND2 ASN A 27 -12.064 0.094 9.140 1.00 35.44 N ATOM 0 H ASN A 27 -8.626 0.405 5.799 1.00 62.34 H new ATOM 0 HA ASN A 27 -8.930 -1.294 8.029 1.00 45.51 H new ATOM 0 HB2 ASN A 27 -9.322 1.234 7.827 1.00 12.43 H new ATOM 0 HB3 ASN A 27 -10.850 0.855 7.058 1.00 12.43 H new ATOM 0 HD21 ASN A 27 -12.554 -0.021 10.027 1.00 35.44 H new ATOM 0 HD22 ASN A 27 -12.579 0.034 8.261 1.00 35.44 H new ATOM 415 N LYS A 28 -11.055 -1.718 5.588 1.00 21.32 N ATOM 416 CA LYS A 28 -12.120 -2.578 5.085 1.00 2.53 C ATOM 417 C LYS A 28 -11.584 -3.962 4.736 1.00 31.33 C ATOM 418 O LYS A 28 -12.235 -4.974 4.992 1.00 0.10 O ATOM 419 CB LYS A 28 -12.773 -1.947 3.852 1.00 12.00 C ATOM 420 CG LYS A 28 -13.230 -0.516 4.072 1.00 4.44 C ATOM 421 CD LYS A 28 -13.340 0.242 2.759 1.00 42.45 C ATOM 422 CE LYS A 28 -14.707 0.891 2.602 1.00 13.44 C ATOM 423 NZ LYS A 28 -15.762 -0.109 2.281 1.00 53.44 N ATOM 0 H LYS A 28 -10.666 -1.079 4.894 1.00 21.32 H new ATOM 0 HA LYS A 28 -12.867 -2.685 5.871 1.00 2.53 H new ATOM 0 HB2 LYS A 28 -12.065 -1.970 3.024 1.00 12.00 H new ATOM 0 HB3 LYS A 28 -13.630 -2.552 3.555 1.00 12.00 H new ATOM 0 HG2 LYS A 28 -14.197 -0.515 4.576 1.00 4.44 H new ATOM 0 HG3 LYS A 28 -12.527 -0.006 4.730 1.00 4.44 H new ATOM 0 HD2 LYS A 28 -12.565 1.008 2.714 1.00 42.45 H new ATOM 0 HD3 LYS A 28 -13.163 -0.440 1.928 1.00 42.45 H new ATOM 0 HE2 LYS A 28 -14.969 1.413 3.522 1.00 13.44 H new ATOM 0 HE3 LYS A 28 -14.665 1.641 1.812 1.00 13.44 H new ATOM 0 HZ1 LYS A 28 -16.382 0.268 1.536 1.00 53.44 H new ATOM 0 HZ2 LYS A 28 -15.317 -0.989 1.950 1.00 53.44 H new ATOM 0 HZ3 LYS A 28 -16.325 -0.305 3.133 1.00 53.44 H new ATOM 437 N GLY A 29 -10.391 -4.000 4.152 1.00 62.50 N ATOM 438 CA GLY A 29 -9.786 -5.266 3.780 1.00 42.42 C ATOM 439 C GLY A 29 -9.465 -6.131 4.982 1.00 23.23 C ATOM 440 O GLY A 29 -9.359 -7.352 4.867 1.00 61.44 O ATOM 0 H GLY A 29 -9.832 -3.176 3.929 1.00 62.50 H new ATOM 0 HA2 GLY A 29 -10.461 -5.807 3.117 1.00 42.42 H new ATOM 0 HA3 GLY A 29 -8.871 -5.077 3.218 1.00 42.42 H new ATOM 444 N LEU A 30 -9.308 -5.498 6.139 1.00 51.41 N ATOM 445 CA LEU A 30 -8.995 -6.217 7.369 1.00 41.13 C ATOM 446 C LEU A 30 -10.252 -6.830 7.977 1.00 40.22 C ATOM 447 O LEU A 30 -10.230 -7.957 8.468 1.00 12.10 O ATOM 448 CB LEU A 30 -8.334 -5.278 8.379 1.00 10.03 C ATOM 449 CG LEU A 30 -6.805 -5.251 8.370 1.00 61.24 C ATOM 450 CD1 LEU A 30 -6.288 -3.979 9.022 1.00 15.30 C ATOM 451 CD2 LEU A 30 -6.246 -6.479 9.074 1.00 12.11 C ATOM 0 H LEU A 30 -9.392 -4.488 6.251 1.00 51.41 H new ATOM 0 HA LEU A 30 -8.302 -7.022 7.122 1.00 41.13 H new ATOM 0 HB2 LEU A 30 -8.696 -4.266 8.196 1.00 10.03 H new ATOM 0 HB3 LEU A 30 -8.667 -5.559 9.378 1.00 10.03 H new ATOM 0 HG LEU A 30 -6.467 -5.265 7.334 1.00 61.24 H new ATOM 0 HD11 LEU A 30 -5.198 -3.979 9.006 1.00 15.30 H new ATOM 0 HD12 LEU A 30 -6.659 -3.113 8.474 1.00 15.30 H new ATOM 0 HD13 LEU A 30 -6.635 -3.932 10.054 1.00 15.30 H new ATOM 0 HD21 LEU A 30 -5.157 -6.443 9.058 1.00 12.11 H new ATOM 0 HD22 LEU A 30 -6.593 -6.496 10.107 1.00 12.11 H new ATOM 0 HD23 LEU A 30 -6.587 -7.379 8.562 1.00 12.11 H new ATOM 463 N ASN A 31 -11.350 -6.081 7.936 1.00 23.15 N ATOM 464 CA ASN A 31 -12.618 -6.551 8.480 1.00 50.20 C ATOM 465 C ASN A 31 -13.094 -7.802 7.748 1.00 3.33 C ATOM 466 O ASN A 31 -13.196 -8.880 8.338 1.00 3.21 O ATOM 467 CB ASN A 31 -13.679 -5.454 8.380 1.00 44.20 C ATOM 468 CG ASN A 31 -14.787 -5.623 9.402 1.00 25.34 C ATOM 469 OD1 ASN A 31 -14.572 -5.445 10.601 1.00 62.35 O ATOM 470 ND2 ASN A 31 -15.979 -5.970 8.930 1.00 34.51 N ATOM 0 H ASN A 31 -11.386 -5.145 7.531 1.00 23.15 H new ATOM 0 HA ASN A 31 -12.463 -6.802 9.529 1.00 50.20 H new ATOM 0 HB2 ASN A 31 -13.206 -4.482 8.519 1.00 44.20 H new ATOM 0 HB3 ASN A 31 -14.109 -5.459 7.378 1.00 44.20 H new ATOM 0 HD21 ASN A 31 -16.763 -6.100 9.570 1.00 34.51 H new ATOM 0 HD22 ASN A 31 -16.111 -6.107 7.928 1.00 34.51 H new ATOM 477 N THR A 32 -13.384 -7.653 6.459 1.00 23.04 N ATOM 478 CA THR A 32 -13.848 -8.770 5.646 1.00 72.30 C ATOM 479 C THR A 32 -13.084 -10.047 5.977 1.00 25.33 C ATOM 480 O THR A 32 -13.681 -11.074 6.294 1.00 55.12 O ATOM 481 CB THR A 32 -13.700 -8.471 4.144 1.00 4.33 C ATOM 482 OG1 THR A 32 -12.821 -7.356 3.950 1.00 22.10 O ATOM 483 CG2 THR A 32 -15.053 -8.169 3.515 1.00 75.43 C ATOM 0 H THR A 32 -13.306 -6.769 5.956 1.00 23.04 H new ATOM 0 HA THR A 32 -14.904 -8.912 5.878 1.00 72.30 H new ATOM 0 HB THR A 32 -13.281 -9.354 3.661 1.00 4.33 H new ATOM 0 HG1 THR A 32 -13.250 -6.699 3.363 1.00 22.10 H new ATOM 0 HG21 THR A 32 -14.922 -7.961 2.453 1.00 75.43 H new ATOM 0 HG22 THR A 32 -15.711 -9.029 3.638 1.00 75.43 H new ATOM 0 HG23 THR A 32 -15.495 -7.301 4.003 1.00 75.43 H new ATOM 491 N ASP A 33 -11.759 -9.974 5.900 1.00 40.43 N ATOM 492 CA ASP A 33 -10.913 -11.124 6.192 1.00 13.24 C ATOM 493 C ASP A 33 -11.313 -11.771 7.514 1.00 75.33 C ATOM 494 O ASP A 33 -11.248 -12.991 7.663 1.00 70.52 O ATOM 495 CB ASP A 33 -9.443 -10.703 6.241 1.00 23.30 C ATOM 496 CG ASP A 33 -8.599 -11.638 7.086 1.00 65.35 C ATOM 497 OD1 ASP A 33 -7.685 -12.280 6.527 1.00 4.52 O ATOM 498 OD2 ASP A 33 -8.855 -11.729 8.304 1.00 31.23 O ATOM 0 H ASP A 33 -11.249 -9.131 5.638 1.00 40.43 H new ATOM 0 HA ASP A 33 -11.048 -11.855 5.395 1.00 13.24 H new ATOM 0 HB2 ASP A 33 -9.043 -10.674 5.228 1.00 23.30 H new ATOM 0 HB3 ASP A 33 -9.371 -9.692 6.642 1.00 23.30 H new ATOM 504 N GLU A 34 -11.725 -10.946 8.471 1.00 41.45 N ATOM 505 CA GLU A 34 -12.135 -11.439 9.781 1.00 30.23 C ATOM 506 C GLU A 34 -13.503 -12.108 9.707 1.00 55.22 C ATOM 507 O GLU A 34 -13.733 -13.147 10.327 1.00 31.32 O ATOM 508 CB GLU A 34 -12.168 -10.293 10.794 1.00 12.12 C ATOM 509 CG GLU A 34 -13.573 -9.847 11.163 1.00 63.24 C ATOM 510 CD GLU A 34 -13.586 -8.575 11.986 1.00 70.21 C ATOM 511 OE1 GLU A 34 -12.954 -7.586 11.559 1.00 71.42 O ATOM 512 OE2 GLU A 34 -14.225 -8.567 13.058 1.00 34.00 O ATOM 0 H GLU A 34 -11.784 -9.933 8.364 1.00 41.45 H new ATOM 0 HA GLU A 34 -11.405 -12.181 10.107 1.00 30.23 H new ATOM 0 HB2 GLU A 34 -11.645 -10.604 11.699 1.00 12.12 H new ATOM 0 HB3 GLU A 34 -11.621 -9.443 10.386 1.00 12.12 H new ATOM 0 HG2 GLU A 34 -14.151 -9.691 10.252 1.00 63.24 H new ATOM 0 HG3 GLU A 34 -14.067 -10.642 11.722 1.00 63.24 H new ATOM 520 N LEU A 35 -14.410 -11.505 8.946 1.00 13.52 N ATOM 521 CA LEU A 35 -15.758 -12.041 8.792 1.00 64.53 C ATOM 522 C LEU A 35 -15.737 -13.347 8.001 1.00 14.41 C ATOM 523 O LEU A 35 -16.577 -14.221 8.208 1.00 62.23 O ATOM 524 CB LEU A 35 -16.656 -11.022 8.088 1.00 31.05 C ATOM 525 CG LEU A 35 -16.920 -9.722 8.850 1.00 0.13 C ATOM 526 CD1 LEU A 35 -17.661 -8.729 7.970 1.00 44.25 C ATOM 527 CD2 LEU A 35 -17.705 -10.000 10.122 1.00 12.03 C ATOM 0 H LEU A 35 -14.236 -10.645 8.426 1.00 13.52 H new ATOM 0 HA LEU A 35 -16.157 -12.244 9.786 1.00 64.53 H new ATOM 0 HB2 LEU A 35 -16.205 -10.772 7.128 1.00 31.05 H new ATOM 0 HB3 LEU A 35 -17.614 -11.497 7.876 1.00 31.05 H new ATOM 0 HG LEU A 35 -15.961 -9.285 9.127 1.00 0.13 H new ATOM 0 HD11 LEU A 35 -17.840 -7.810 8.529 1.00 44.25 H new ATOM 0 HD12 LEU A 35 -17.061 -8.506 7.088 1.00 44.25 H new ATOM 0 HD13 LEU A 35 -18.615 -9.157 7.661 1.00 44.25 H new ATOM 0 HD21 LEU A 35 -17.884 -9.064 10.651 1.00 12.03 H new ATOM 0 HD22 LEU A 35 -18.659 -10.461 9.867 1.00 12.03 H new ATOM 0 HD23 LEU A 35 -17.135 -10.675 10.761 1.00 12.03 H new ATOM 539 N GLY A 36 -14.768 -13.471 7.100 1.00 60.23 N ATOM 540 CA GLY A 36 -14.655 -14.674 6.296 1.00 63.21 C ATOM 541 C GLY A 36 -14.740 -14.388 4.809 1.00 42.42 C ATOM 542 O GLY A 36 -14.713 -15.307 3.991 1.00 14.21 O ATOM 0 H GLY A 36 -14.060 -12.761 6.912 1.00 60.23 H new ATOM 0 HA2 GLY A 36 -13.707 -15.166 6.515 1.00 63.21 H new ATOM 0 HA3 GLY A 36 -15.447 -15.369 6.575 1.00 63.21 H new ATOM 546 N GLN A 37 -14.846 -13.108 4.460 1.00 60.55 N ATOM 547 CA GLN A 37 -14.940 -12.705 3.062 1.00 43.21 C ATOM 548 C GLN A 37 -13.553 -12.491 2.463 1.00 13.04 C ATOM 549 O GLN A 37 -13.007 -11.389 2.514 1.00 50.20 O ATOM 550 CB GLN A 37 -15.767 -11.426 2.932 1.00 72.41 C ATOM 551 CG GLN A 37 -16.858 -11.298 3.984 1.00 43.24 C ATOM 552 CD GLN A 37 -17.591 -12.603 4.227 1.00 10.44 C ATOM 553 OE1 GLN A 37 -17.979 -13.294 3.286 1.00 63.02 O ATOM 554 NE2 GLN A 37 -17.782 -12.947 5.495 1.00 50.52 N ATOM 0 H GLN A 37 -14.869 -12.335 5.125 1.00 60.55 H new ATOM 0 HA GLN A 37 -15.434 -13.506 2.512 1.00 43.21 H new ATOM 0 HB2 GLN A 37 -15.103 -10.565 3.003 1.00 72.41 H new ATOM 0 HB3 GLN A 37 -16.223 -11.397 1.942 1.00 72.41 H new ATOM 0 HG2 GLN A 37 -16.417 -10.954 4.919 1.00 43.24 H new ATOM 0 HG3 GLN A 37 -17.573 -10.537 3.670 1.00 43.24 H new ATOM 0 HE21 GLN A 37 -17.443 -12.343 6.244 1.00 50.52 H new ATOM 0 HE22 GLN A 37 -18.268 -13.815 5.720 1.00 50.52 H new ATOM 563 N LYS A 38 -12.988 -13.551 1.897 1.00 55.04 N ATOM 564 CA LYS A 38 -11.665 -13.481 1.287 1.00 15.22 C ATOM 565 C LYS A 38 -11.702 -12.657 0.004 1.00 21.54 C ATOM 566 O LYS A 38 -10.935 -11.708 -0.157 1.00 34.04 O ATOM 567 CB LYS A 38 -11.143 -14.887 0.990 1.00 43.04 C ATOM 568 CG LYS A 38 -11.396 -15.881 2.110 1.00 65.45 C ATOM 569 CD LYS A 38 -11.159 -15.256 3.474 1.00 43.12 C ATOM 570 CE LYS A 38 -10.748 -16.299 4.501 1.00 31.33 C ATOM 571 NZ LYS A 38 -9.269 -16.359 4.669 1.00 21.04 N ATOM 0 H LYS A 38 -13.426 -14.471 1.848 1.00 55.04 H new ATOM 0 HA LYS A 38 -10.992 -12.993 1.992 1.00 15.22 H new ATOM 0 HB2 LYS A 38 -11.613 -15.254 0.077 1.00 43.04 H new ATOM 0 HB3 LYS A 38 -10.071 -14.834 0.798 1.00 43.04 H new ATOM 0 HG2 LYS A 38 -12.421 -16.246 2.049 1.00 65.45 H new ATOM 0 HG3 LYS A 38 -10.742 -16.744 1.986 1.00 65.45 H new ATOM 0 HD2 LYS A 38 -10.383 -14.495 3.397 1.00 43.12 H new ATOM 0 HD3 LYS A 38 -12.067 -14.753 3.808 1.00 43.12 H new ATOM 0 HE2 LYS A 38 -11.213 -16.068 5.459 1.00 31.33 H new ATOM 0 HE3 LYS A 38 -11.119 -17.277 4.194 1.00 31.33 H new ATOM 0 HZ1 LYS A 38 -9.029 -17.082 5.377 1.00 21.04 H new ATOM 0 HZ2 LYS A 38 -8.826 -16.604 3.761 1.00 21.04 H new ATOM 0 HZ3 LYS A 38 -8.918 -15.433 4.987 1.00 21.04 H new ATOM 585 N GLU A 39 -12.597 -13.027 -0.907 1.00 54.33 N ATOM 586 CA GLU A 39 -12.732 -12.321 -2.174 1.00 63.33 C ATOM 587 C GLU A 39 -12.665 -10.810 -1.968 1.00 13.01 C ATOM 588 O GLU A 39 -11.732 -10.152 -2.426 1.00 11.21 O ATOM 589 CB GLU A 39 -14.050 -12.696 -2.856 1.00 12.11 C ATOM 590 CG GLU A 39 -14.479 -14.132 -2.603 1.00 1.53 C ATOM 591 CD GLU A 39 -15.175 -14.751 -3.798 1.00 25.21 C ATOM 592 OE1 GLU A 39 -14.483 -15.060 -4.792 1.00 55.30 O ATOM 593 OE2 GLU A 39 -16.409 -14.928 -3.741 1.00 62.14 O ATOM 0 H GLU A 39 -13.239 -13.811 -0.790 1.00 54.33 H new ATOM 0 HA GLU A 39 -11.902 -12.619 -2.815 1.00 63.33 H new ATOM 0 HB2 GLU A 39 -14.834 -12.024 -2.507 1.00 12.11 H new ATOM 0 HB3 GLU A 39 -13.951 -12.539 -3.930 1.00 12.11 H new ATOM 0 HG2 GLU A 39 -13.604 -14.729 -2.347 1.00 1.53 H new ATOM 0 HG3 GLU A 39 -15.147 -14.161 -1.742 1.00 1.53 H new ATOM 601 N GLU A 40 -13.661 -10.271 -1.273 1.00 31.01 N ATOM 602 CA GLU A 40 -13.716 -8.838 -1.005 1.00 43.14 C ATOM 603 C GLU A 40 -12.408 -8.349 -0.390 1.00 40.23 C ATOM 604 O GLU A 40 -11.857 -7.330 -0.804 1.00 74.34 O ATOM 605 CB GLU A 40 -14.885 -8.516 -0.072 1.00 1.34 C ATOM 606 CG GLU A 40 -16.209 -8.328 -0.794 1.00 30.51 C ATOM 607 CD GLU A 40 -16.644 -9.571 -1.546 1.00 24.11 C ATOM 608 OE1 GLU A 40 -16.032 -9.875 -2.591 1.00 63.42 O ATOM 609 OE2 GLU A 40 -17.594 -10.239 -1.090 1.00 34.21 O ATOM 0 H GLU A 40 -14.440 -10.803 -0.886 1.00 31.01 H new ATOM 0 HA GLU A 40 -13.866 -8.322 -1.953 1.00 43.14 H new ATOM 0 HB2 GLU A 40 -14.989 -9.320 0.656 1.00 1.34 H new ATOM 0 HB3 GLU A 40 -14.654 -7.609 0.486 1.00 1.34 H new ATOM 0 HG2 GLU A 40 -16.978 -8.058 -0.070 1.00 30.51 H new ATOM 0 HG3 GLU A 40 -16.123 -7.496 -1.493 1.00 30.51 H new ATOM 617 N ALA A 41 -11.919 -9.083 0.605 1.00 62.34 N ATOM 618 CA ALA A 41 -10.677 -8.725 1.278 1.00 24.53 C ATOM 619 C ALA A 41 -9.584 -8.383 0.269 1.00 53.30 C ATOM 620 O ALA A 41 -9.097 -7.253 0.226 1.00 13.21 O ATOM 621 CB ALA A 41 -10.221 -9.859 2.184 1.00 15.40 C ATOM 0 H ALA A 41 -12.364 -9.928 0.962 1.00 62.34 H new ATOM 0 HA ALA A 41 -10.866 -7.840 1.886 1.00 24.53 H new ATOM 0 HB1 ALA A 41 -9.292 -9.577 2.680 1.00 15.40 H new ATOM 0 HB2 ALA A 41 -10.987 -10.056 2.934 1.00 15.40 H new ATOM 0 HB3 ALA A 41 -10.056 -10.757 1.588 1.00 15.40 H new ATOM 627 N LYS A 42 -9.204 -9.365 -0.540 1.00 42.32 N ATOM 628 CA LYS A 42 -8.171 -9.168 -1.550 1.00 40.02 C ATOM 629 C LYS A 42 -8.387 -7.858 -2.303 1.00 73.25 C ATOM 630 O LYS A 42 -7.478 -7.038 -2.413 1.00 44.41 O ATOM 631 CB LYS A 42 -8.161 -10.339 -2.535 1.00 13.01 C ATOM 632 CG LYS A 42 -7.538 -11.604 -1.970 1.00 22.13 C ATOM 633 CD LYS A 42 -7.922 -12.827 -2.785 1.00 73.25 C ATOM 634 CE LYS A 42 -9.191 -13.476 -2.252 1.00 10.11 C ATOM 635 NZ LYS A 42 -9.992 -14.103 -3.338 1.00 42.53 N ATOM 0 H LYS A 42 -9.596 -10.306 -0.516 1.00 42.32 H new ATOM 0 HA LYS A 42 -7.208 -9.120 -1.042 1.00 40.02 H new ATOM 0 HB2 LYS A 42 -9.185 -10.554 -2.841 1.00 13.01 H new ATOM 0 HB3 LYS A 42 -7.615 -10.044 -3.431 1.00 13.01 H new ATOM 0 HG2 LYS A 42 -6.453 -11.501 -1.956 1.00 22.13 H new ATOM 0 HG3 LYS A 42 -7.859 -11.739 -0.937 1.00 22.13 H new ATOM 0 HD2 LYS A 42 -8.068 -12.540 -3.826 1.00 73.25 H new ATOM 0 HD3 LYS A 42 -7.106 -13.550 -2.765 1.00 73.25 H new ATOM 0 HE2 LYS A 42 -8.929 -14.232 -1.512 1.00 10.11 H new ATOM 0 HE3 LYS A 42 -9.795 -12.726 -1.742 1.00 10.11 H new ATOM 0 HZ1 LYS A 42 -10.888 -14.459 -2.947 1.00 42.53 H new ATOM 0 HZ2 LYS A 42 -10.192 -13.396 -4.074 1.00 42.53 H new ATOM 0 HZ3 LYS A 42 -9.457 -14.892 -3.753 1.00 42.53 H new ATOM 649 N ASN A 43 -9.598 -7.671 -2.817 1.00 75.14 N ATOM 650 CA ASN A 43 -9.934 -6.461 -3.559 1.00 2.53 C ATOM 651 C ASN A 43 -9.586 -5.214 -2.752 1.00 34.23 C ATOM 652 O ASN A 43 -8.884 -4.325 -3.233 1.00 61.20 O ATOM 653 CB ASN A 43 -11.422 -6.452 -3.914 1.00 71.54 C ATOM 654 CG ASN A 43 -11.893 -5.094 -4.398 1.00 71.50 C ATOM 655 OD1 ASN A 43 -11.489 -4.628 -5.464 1.00 62.12 O ATOM 656 ND2 ASN A 43 -12.751 -4.452 -3.614 1.00 71.45 N ATOM 0 H ASN A 43 -10.363 -8.341 -2.734 1.00 75.14 H new ATOM 0 HA ASN A 43 -9.348 -6.454 -4.478 1.00 2.53 H new ATOM 0 HB2 ASN A 43 -11.613 -7.196 -4.687 1.00 71.54 H new ATOM 0 HB3 ASN A 43 -12.003 -6.745 -3.039 1.00 71.54 H new ATOM 0 HD21 ASN A 43 -13.103 -3.534 -3.887 1.00 71.45 H new ATOM 0 HD22 ASN A 43 -13.059 -4.877 -2.739 1.00 71.45 H new ATOM 663 N TYR A 44 -10.080 -5.156 -1.520 1.00 75.11 N ATOM 664 CA TYR A 44 -9.823 -4.018 -0.646 1.00 34.11 C ATOM 665 C TYR A 44 -8.334 -3.692 -0.600 1.00 63.00 C ATOM 666 O TYR A 44 -7.921 -2.577 -0.918 1.00 1.53 O ATOM 667 CB TYR A 44 -10.337 -4.306 0.767 1.00 63.33 C ATOM 668 CG TYR A 44 -11.802 -3.985 0.953 1.00 71.01 C ATOM 669 CD1 TYR A 44 -12.329 -2.773 0.526 1.00 53.24 C ATOM 670 CD2 TYR A 44 -12.662 -4.895 1.559 1.00 4.33 C ATOM 671 CE1 TYR A 44 -13.667 -2.475 0.695 1.00 60.22 C ATOM 672 CE2 TYR A 44 -14.001 -4.607 1.732 1.00 44.55 C ATOM 673 CZ TYR A 44 -14.500 -3.395 1.298 1.00 13.14 C ATOM 674 OH TYR A 44 -15.834 -3.103 1.469 1.00 32.11 O ATOM 0 H TYR A 44 -10.661 -5.884 -1.104 1.00 75.11 H new ATOM 0 HA TYR A 44 -10.353 -3.156 -1.050 1.00 34.11 H new ATOM 0 HB2 TYR A 44 -10.172 -5.358 0.998 1.00 63.33 H new ATOM 0 HB3 TYR A 44 -9.753 -3.727 1.482 1.00 63.33 H new ATOM 0 HD1 TYR A 44 -11.681 -2.050 0.053 1.00 53.24 H new ATOM 0 HD2 TYR A 44 -12.275 -5.844 1.900 1.00 4.33 H new ATOM 0 HE1 TYR A 44 -14.059 -1.527 0.357 1.00 60.22 H new ATOM 0 HE2 TYR A 44 -14.654 -5.326 2.204 1.00 44.55 H new ATOM 0 HH TYR A 44 -16.280 -3.857 1.908 1.00 32.11 H new ATOM 684 N TYR A 45 -7.532 -4.674 -0.202 1.00 12.35 N ATOM 685 CA TYR A 45 -6.089 -4.492 -0.112 1.00 71.01 C ATOM 686 C TYR A 45 -5.517 -3.993 -1.435 1.00 43.44 C ATOM 687 O TYR A 45 -4.795 -2.998 -1.479 1.00 3.21 O ATOM 688 CB TYR A 45 -5.411 -5.807 0.285 1.00 0.32 C ATOM 689 CG TYR A 45 -5.759 -6.267 1.681 1.00 75.33 C ATOM 690 CD1 TYR A 45 -5.341 -5.550 2.796 1.00 61.42 C ATOM 691 CD2 TYR A 45 -6.503 -7.424 1.889 1.00 44.31 C ATOM 692 CE1 TYR A 45 -5.655 -5.969 4.074 1.00 54.41 C ATOM 693 CE2 TYR A 45 -6.822 -7.848 3.163 1.00 72.43 C ATOM 694 CZ TYR A 45 -6.396 -7.119 4.253 1.00 45.51 C ATOM 695 OH TYR A 45 -6.712 -7.539 5.525 1.00 22.41 O ATOM 0 H TYR A 45 -7.857 -5.604 0.063 1.00 12.35 H new ATOM 0 HA TYR A 45 -5.892 -3.742 0.654 1.00 71.01 H new ATOM 0 HB2 TYR A 45 -5.696 -6.582 -0.426 1.00 0.32 H new ATOM 0 HB3 TYR A 45 -4.330 -5.687 0.210 1.00 0.32 H new ATOM 0 HD1 TYR A 45 -4.760 -4.649 2.661 1.00 61.42 H new ATOM 0 HD2 TYR A 45 -6.837 -8.000 1.039 1.00 44.31 H new ATOM 0 HE1 TYR A 45 -5.322 -5.399 4.929 1.00 54.41 H new ATOM 0 HE2 TYR A 45 -7.403 -8.747 3.306 1.00 72.43 H new ATOM 0 HH TYR A 45 -7.622 -7.904 5.533 1.00 22.41 H new ATOM 705 N LYS A 46 -5.850 -4.693 -2.516 1.00 22.42 N ATOM 706 CA LYS A 46 -5.373 -4.322 -3.844 1.00 34.12 C ATOM 707 C LYS A 46 -5.655 -2.851 -4.131 1.00 4.42 C ATOM 708 O LYS A 46 -4.898 -2.194 -4.845 1.00 32.12 O ATOM 709 CB LYS A 46 -6.039 -5.196 -4.908 1.00 24.50 C ATOM 710 CG LYS A 46 -5.350 -6.535 -5.114 1.00 40.43 C ATOM 711 CD LYS A 46 -6.283 -7.549 -5.755 1.00 3.22 C ATOM 712 CE LYS A 46 -5.617 -8.910 -5.891 1.00 62.12 C ATOM 713 NZ LYS A 46 -6.607 -10.020 -5.826 1.00 31.22 N ATOM 0 H LYS A 46 -6.448 -5.519 -2.498 1.00 22.42 H new ATOM 0 HA LYS A 46 -4.295 -4.480 -3.874 1.00 34.12 H new ATOM 0 HB2 LYS A 46 -7.077 -5.371 -4.625 1.00 24.50 H new ATOM 0 HB3 LYS A 46 -6.053 -4.655 -5.854 1.00 24.50 H new ATOM 0 HG2 LYS A 46 -4.470 -6.400 -5.743 1.00 40.43 H new ATOM 0 HG3 LYS A 46 -5.000 -6.917 -4.155 1.00 40.43 H new ATOM 0 HD2 LYS A 46 -7.188 -7.644 -5.154 1.00 3.22 H new ATOM 0 HD3 LYS A 46 -6.589 -7.193 -6.738 1.00 3.22 H new ATOM 0 HE2 LYS A 46 -5.079 -8.958 -6.838 1.00 62.12 H new ATOM 0 HE3 LYS A 46 -4.879 -9.034 -5.098 1.00 62.12 H new ATOM 0 HZ1 LYS A 46 -6.341 -10.679 -5.066 1.00 31.22 H new ATOM 0 HZ2 LYS A 46 -7.552 -9.631 -5.632 1.00 31.22 H new ATOM 0 HZ3 LYS A 46 -6.621 -10.526 -6.734 1.00 31.22 H new ATOM 727 N GLN A 47 -6.745 -2.340 -3.569 1.00 33.32 N ATOM 728 CA GLN A 47 -7.123 -0.946 -3.764 1.00 40.52 C ATOM 729 C GLN A 47 -6.301 -0.027 -2.867 1.00 43.12 C ATOM 730 O GLN A 47 -6.106 1.148 -3.176 1.00 44.52 O ATOM 731 CB GLN A 47 -8.614 -0.755 -3.478 1.00 63.34 C ATOM 732 CG GLN A 47 -9.516 -1.258 -4.595 1.00 1.13 C ATOM 733 CD GLN A 47 -10.958 -0.822 -4.420 1.00 70.33 C ATOM 734 OE1 GLN A 47 -11.492 -0.063 -5.229 1.00 33.54 O ATOM 735 NE2 GLN A 47 -11.598 -1.304 -3.360 1.00 63.31 N ATOM 0 H GLN A 47 -7.382 -2.871 -2.975 1.00 33.32 H new ATOM 0 HA GLN A 47 -6.922 -0.684 -4.803 1.00 40.52 H new ATOM 0 HB2 GLN A 47 -8.868 -1.275 -2.555 1.00 63.34 H new ATOM 0 HB3 GLN A 47 -8.811 0.304 -3.312 1.00 63.34 H new ATOM 0 HG2 GLN A 47 -9.143 -0.892 -5.551 1.00 1.13 H new ATOM 0 HG3 GLN A 47 -9.471 -2.346 -4.631 1.00 1.13 H new ATOM 0 HE21 GLN A 47 -11.117 -1.931 -2.715 1.00 63.31 H new ATOM 0 HE22 GLN A 47 -12.571 -1.048 -3.191 1.00 63.31 H new ATOM 744 N GLY A 48 -5.818 -0.571 -1.754 1.00 24.33 N ATOM 745 CA GLY A 48 -5.022 0.214 -0.830 1.00 30.15 C ATOM 746 C GLY A 48 -3.571 0.315 -1.254 1.00 53.01 C ATOM 747 O GLY A 48 -2.972 1.390 -1.194 1.00 63.13 O ATOM 0 H GLY A 48 -5.964 -1.542 -1.476 1.00 24.33 H new ATOM 0 HA2 GLY A 48 -5.445 1.216 -0.752 1.00 30.15 H new ATOM 0 HA3 GLY A 48 -5.077 -0.233 0.162 1.00 30.15 H new ATOM 751 N ILE A 49 -3.002 -0.807 -1.683 1.00 35.51 N ATOM 752 CA ILE A 49 -1.611 -0.840 -2.119 1.00 52.03 C ATOM 753 C ILE A 49 -1.321 0.276 -3.116 1.00 40.23 C ATOM 754 O ILE A 49 -0.556 1.195 -2.830 1.00 44.13 O ATOM 755 CB ILE A 49 -1.255 -2.194 -2.762 1.00 64.14 C ATOM 756 CG1 ILE A 49 -1.089 -3.267 -1.683 1.00 64.12 C ATOM 757 CG2 ILE A 49 0.012 -2.069 -3.591 1.00 23.45 C ATOM 758 CD1 ILE A 49 -1.550 -4.640 -2.122 1.00 23.41 C ATOM 0 H ILE A 49 -3.483 -1.705 -1.738 1.00 35.51 H new ATOM 0 HA ILE A 49 -0.998 -0.697 -1.229 1.00 52.03 H new ATOM 0 HB ILE A 49 -2.070 -2.492 -3.422 1.00 64.14 H new ATOM 0 HG12 ILE A 49 -0.040 -3.320 -1.393 1.00 64.12 H new ATOM 0 HG13 ILE A 49 -1.650 -2.970 -0.797 1.00 64.12 H new ATOM 0 HG21 ILE A 49 0.250 -3.034 -4.039 1.00 23.45 H new ATOM 0 HG22 ILE A 49 -0.140 -1.331 -4.379 1.00 23.45 H new ATOM 0 HG23 ILE A 49 0.836 -1.752 -2.951 1.00 23.45 H new ATOM 0 HD11 ILE A 49 -1.403 -5.350 -1.308 1.00 23.41 H new ATOM 0 HD12 ILE A 49 -2.607 -4.602 -2.385 1.00 23.41 H new ATOM 0 HD13 ILE A 49 -0.972 -4.958 -2.990 1.00 23.41 H new ATOM 770 N GLY A 50 -1.940 0.189 -4.289 1.00 43.30 N ATOM 771 CA GLY A 50 -1.737 1.199 -5.312 1.00 33.44 C ATOM 772 C GLY A 50 -1.643 2.597 -4.735 1.00 62.32 C ATOM 773 O GLY A 50 -0.777 3.382 -5.125 1.00 31.32 O ATOM 0 H GLY A 50 -2.578 -0.563 -4.550 1.00 43.30 H new ATOM 0 HA2 GLY A 50 -0.824 0.975 -5.864 1.00 33.44 H new ATOM 0 HA3 GLY A 50 -2.559 1.159 -6.026 1.00 33.44 H new ATOM 777 N HIS A 51 -2.537 2.913 -3.804 1.00 51.12 N ATOM 778 CA HIS A 51 -2.551 4.228 -3.172 1.00 61.24 C ATOM 779 C HIS A 51 -1.319 4.423 -2.295 1.00 43.13 C ATOM 780 O HIS A 51 -0.607 5.419 -2.420 1.00 33.01 O ATOM 781 CB HIS A 51 -3.820 4.401 -2.336 1.00 65.22 C ATOM 782 CG HIS A 51 -4.957 5.016 -3.093 1.00 42.04 C ATOM 783 ND1 HIS A 51 -4.783 5.992 -4.052 1.00 33.32 N ATOM 784 CD2 HIS A 51 -6.290 4.788 -3.029 1.00 74.21 C ATOM 785 CE1 HIS A 51 -5.959 6.339 -4.543 1.00 73.40 C ATOM 786 NE2 HIS A 51 -6.890 5.622 -3.940 1.00 74.44 N ATOM 0 H HIS A 51 -3.261 2.277 -3.470 1.00 51.12 H new ATOM 0 HA HIS A 51 -2.537 4.982 -3.959 1.00 61.24 H new ATOM 0 HB2 HIS A 51 -4.131 3.427 -1.957 1.00 65.22 H new ATOM 0 HB3 HIS A 51 -3.593 5.022 -1.470 1.00 65.22 H new ATOM 0 HD2 HIS A 51 -6.789 4.082 -2.382 1.00 74.21 H new ATOM 0 HE1 HIS A 51 -6.130 7.082 -5.307 1.00 73.40 H new ATOM 0 HE2 HIS A 51 -7.892 5.679 -4.122 1.00 74.44 H new ATOM 795 N LEU A 52 -1.075 3.466 -1.406 1.00 2.13 N ATOM 796 CA LEU A 52 0.072 3.533 -0.506 1.00 31.04 C ATOM 797 C LEU A 52 1.300 4.075 -1.230 1.00 35.54 C ATOM 798 O LEU A 52 1.827 5.132 -0.877 1.00 52.14 O ATOM 799 CB LEU A 52 0.374 2.148 0.071 1.00 65.10 C ATOM 800 CG LEU A 52 -0.532 1.683 1.210 1.00 13.41 C ATOM 801 CD1 LEU A 52 -0.474 0.171 1.357 1.00 3.31 C ATOM 802 CD2 LEU A 52 -0.141 2.364 2.515 1.00 72.12 C ATOM 0 H LEU A 52 -1.655 2.635 -1.289 1.00 2.13 H new ATOM 0 HA LEU A 52 -0.175 4.213 0.309 1.00 31.04 H new ATOM 0 HB2 LEU A 52 0.312 1.419 -0.737 1.00 65.10 H new ATOM 0 HB3 LEU A 52 1.404 2.142 0.427 1.00 65.10 H new ATOM 0 HG LEU A 52 -1.557 1.964 0.970 1.00 13.41 H new ATOM 0 HD11 LEU A 52 -1.126 -0.140 2.173 1.00 3.31 H new ATOM 0 HD12 LEU A 52 -0.804 -0.298 0.430 1.00 3.31 H new ATOM 0 HD13 LEU A 52 0.550 -0.135 1.573 1.00 3.31 H new ATOM 0 HD21 LEU A 52 -0.797 2.021 3.315 1.00 72.12 H new ATOM 0 HD22 LEU A 52 0.891 2.115 2.760 1.00 72.12 H new ATOM 0 HD23 LEU A 52 -0.237 3.444 2.405 1.00 72.12 H new ATOM 814 N LEU A 53 1.753 3.345 -2.244 1.00 12.33 N ATOM 815 CA LEU A 53 2.920 3.753 -3.019 1.00 4.33 C ATOM 816 C LEU A 53 2.792 5.203 -3.473 1.00 71.34 C ATOM 817 O LEU A 53 3.651 6.035 -3.178 1.00 52.43 O ATOM 818 CB LEU A 53 3.094 2.839 -4.233 1.00 42.44 C ATOM 819 CG LEU A 53 2.901 1.343 -3.982 1.00 12.14 C ATOM 820 CD1 LEU A 53 3.269 0.542 -5.220 1.00 61.30 C ATOM 821 CD2 LEU A 53 3.728 0.893 -2.786 1.00 42.41 C ATOM 0 H LEU A 53 1.330 2.468 -2.548 1.00 12.33 H new ATOM 0 HA LEU A 53 3.799 3.669 -2.380 1.00 4.33 H new ATOM 0 HB2 LEU A 53 2.388 3.152 -5.002 1.00 42.44 H new ATOM 0 HB3 LEU A 53 4.094 2.993 -4.638 1.00 42.44 H new ATOM 0 HG LEU A 53 1.849 1.163 -3.759 1.00 12.14 H new ATOM 0 HD11 LEU A 53 3.125 -0.520 -5.022 1.00 61.30 H new ATOM 0 HD12 LEU A 53 2.633 0.845 -6.052 1.00 61.30 H new ATOM 0 HD13 LEU A 53 4.313 0.726 -5.475 1.00 61.30 H new ATOM 0 HD21 LEU A 53 3.579 -0.174 -2.621 1.00 42.41 H new ATOM 0 HD22 LEU A 53 4.783 1.086 -2.980 1.00 42.41 H new ATOM 0 HD23 LEU A 53 3.415 1.444 -1.899 1.00 42.41 H new ATOM 833 N ARG A 54 1.713 5.500 -4.191 1.00 44.20 N ATOM 834 CA ARG A 54 1.471 6.851 -4.685 1.00 73.51 C ATOM 835 C ARG A 54 1.792 7.887 -3.613 1.00 0.33 C ATOM 836 O ARG A 54 2.265 8.982 -3.916 1.00 35.43 O ATOM 837 CB ARG A 54 0.017 6.999 -5.135 1.00 65.05 C ATOM 838 CG ARG A 54 -0.413 8.443 -5.334 1.00 44.14 C ATOM 839 CD ARG A 54 -1.231 8.609 -6.607 1.00 30.45 C ATOM 840 NE ARG A 54 -1.061 9.934 -7.197 1.00 62.31 N ATOM 841 CZ ARG A 54 -1.843 10.418 -8.156 1.00 55.12 C ATOM 842 NH1 ARG A 54 -2.847 9.690 -8.627 1.00 0.20 N ATOM 843 NH2 ARG A 54 -1.625 11.633 -8.642 1.00 74.12 N ATOM 0 H ARG A 54 0.993 4.823 -4.444 1.00 44.20 H new ATOM 0 HA ARG A 54 2.127 7.022 -5.538 1.00 73.51 H new ATOM 0 HB2 ARG A 54 -0.123 6.455 -6.069 1.00 65.05 H new ATOM 0 HB3 ARG A 54 -0.633 6.534 -4.394 1.00 65.05 H new ATOM 0 HG2 ARG A 54 -1.001 8.770 -4.477 1.00 44.14 H new ATOM 0 HG3 ARG A 54 0.468 9.083 -5.380 1.00 44.14 H new ATOM 0 HD2 ARG A 54 -0.935 7.849 -7.330 1.00 30.45 H new ATOM 0 HD3 ARG A 54 -2.285 8.443 -6.385 1.00 30.45 H new ATOM 0 HE ARG A 54 -0.300 10.520 -6.854 1.00 62.31 H new ATOM 0 HH11 ARG A 54 -3.020 8.757 -8.253 1.00 0.20 H new ATOM 0 HH12 ARG A 54 -3.446 10.063 -9.363 1.00 0.20 H new ATOM 0 HH21 ARG A 54 -0.856 12.197 -8.279 1.00 74.12 H new ATOM 0 HH22 ARG A 54 -2.226 12.003 -9.378 1.00 74.12 H new ATOM 857 N GLY A 55 1.529 7.533 -2.358 1.00 23.22 N ATOM 858 CA GLY A 55 1.796 8.444 -1.259 1.00 63.31 C ATOM 859 C GLY A 55 3.233 8.375 -0.784 1.00 3.51 C ATOM 860 O GLY A 55 3.815 9.389 -0.396 1.00 74.11 O ATOM 0 H GLY A 55 1.136 6.633 -2.083 1.00 23.22 H new ATOM 0 HA2 GLY A 55 1.569 9.463 -1.573 1.00 63.31 H new ATOM 0 HA3 GLY A 55 1.130 8.211 -0.428 1.00 63.31 H new ATOM 864 N ILE A 56 3.807 7.176 -0.813 1.00 3.22 N ATOM 865 CA ILE A 56 5.186 6.980 -0.381 1.00 0.10 C ATOM 866 C ILE A 56 6.157 7.179 -1.538 1.00 21.52 C ATOM 867 O ILE A 56 7.372 7.071 -1.367 1.00 25.25 O ATOM 868 CB ILE A 56 5.393 5.575 0.215 1.00 22.22 C ATOM 869 CG1 ILE A 56 4.352 5.298 1.299 1.00 41.23 C ATOM 870 CG2 ILE A 56 6.801 5.442 0.777 1.00 71.30 C ATOM 871 CD1 ILE A 56 3.813 3.884 1.274 1.00 45.43 C ATOM 0 H ILE A 56 3.339 6.327 -1.131 1.00 3.22 H new ATOM 0 HA ILE A 56 5.386 7.725 0.389 1.00 0.10 H new ATOM 0 HB ILE A 56 5.267 4.837 -0.578 1.00 22.22 H new ATOM 0 HG12 ILE A 56 4.796 5.491 2.275 1.00 41.23 H new ATOM 0 HG13 ILE A 56 3.523 5.996 1.182 1.00 41.23 H new ATOM 0 HG21 ILE A 56 6.933 4.444 1.195 1.00 71.30 H new ATOM 0 HG22 ILE A 56 7.527 5.601 -0.020 1.00 71.30 H new ATOM 0 HG23 ILE A 56 6.952 6.186 1.559 1.00 71.30 H new ATOM 0 HD11 ILE A 56 3.080 3.760 2.071 1.00 45.43 H new ATOM 0 HD12 ILE A 56 3.339 3.692 0.311 1.00 45.43 H new ATOM 0 HD13 ILE A 56 4.632 3.180 1.422 1.00 45.43 H new ATOM 883 N SER A 57 5.616 7.472 -2.716 1.00 62.03 N ATOM 884 CA SER A 57 6.436 7.684 -3.903 1.00 50.52 C ATOM 885 C SER A 57 6.419 9.151 -4.320 1.00 42.44 C ATOM 886 O SER A 57 6.380 9.470 -5.510 1.00 34.31 O ATOM 887 CB SER A 57 5.939 6.810 -5.056 1.00 53.04 C ATOM 888 OG SER A 57 6.441 5.488 -4.946 1.00 53.42 O ATOM 0 H SER A 57 4.613 7.568 -2.874 1.00 62.03 H new ATOM 0 HA SER A 57 7.461 7.404 -3.660 1.00 50.52 H new ATOM 0 HB2 SER A 57 4.849 6.790 -5.058 1.00 53.04 H new ATOM 0 HB3 SER A 57 6.251 7.243 -6.006 1.00 53.04 H new ATOM 0 HG SER A 57 6.108 4.948 -5.693 1.00 53.42 H new ATOM 894 N ILE A 58 6.448 10.041 -3.333 1.00 43.54 N ATOM 895 CA ILE A 58 6.436 11.475 -3.597 1.00 35.30 C ATOM 896 C ILE A 58 7.846 11.999 -3.844 1.00 52.13 C ATOM 897 O ILE A 58 8.355 11.935 -4.964 1.00 21.12 O ATOM 898 CB ILE A 58 5.808 12.257 -2.427 1.00 72.51 C ATOM 899 CG1 ILE A 58 4.298 12.010 -2.374 1.00 3.14 C ATOM 900 CG2 ILE A 58 6.104 13.743 -2.564 1.00 64.14 C ATOM 901 CD1 ILE A 58 3.574 12.424 -3.636 1.00 62.21 C ATOM 0 H ILE A 58 6.480 9.794 -2.344 1.00 43.54 H new ATOM 0 HA ILE A 58 5.832 11.627 -4.491 1.00 35.30 H new ATOM 0 HB ILE A 58 6.248 11.904 -1.494 1.00 72.51 H new ATOM 0 HG12 ILE A 58 4.117 10.951 -2.192 1.00 3.14 H new ATOM 0 HG13 ILE A 58 3.878 12.555 -1.528 1.00 3.14 H new ATOM 0 HG21 ILE A 58 5.654 14.282 -1.730 1.00 64.14 H new ATOM 0 HG22 ILE A 58 7.182 13.901 -2.559 1.00 64.14 H new ATOM 0 HG23 ILE A 58 5.688 14.112 -3.501 1.00 64.14 H new ATOM 0 HD11 ILE A 58 2.509 12.220 -3.528 1.00 62.21 H new ATOM 0 HD12 ILE A 58 3.724 13.490 -3.809 1.00 62.21 H new ATOM 0 HD13 ILE A 58 3.967 11.861 -4.482 1.00 62.21 H new ATOM 1060 N TRP A 70 5.407 20.229 6.940 1.00 23.33 N ATOM 1061 CA TRP A 70 6.134 19.111 6.348 1.00 0.40 C ATOM 1062 C TRP A 70 6.458 18.055 7.397 1.00 10.14 C ATOM 1063 O TRP A 70 6.739 16.905 7.066 1.00 64.34 O ATOM 1064 CB TRP A 70 7.422 19.606 5.690 1.00 5.11 C ATOM 1065 CG TRP A 70 7.289 19.824 4.212 1.00 64.21 C ATOM 1066 CD1 TRP A 70 7.266 21.024 3.559 1.00 52.40 C ATOM 1067 CD2 TRP A 70 7.158 18.816 3.205 1.00 20.32 C ATOM 1068 NE1 TRP A 70 7.128 20.821 2.207 1.00 5.24 N ATOM 1069 CE2 TRP A 70 7.061 19.475 1.964 1.00 61.33 C ATOM 1070 CE3 TRP A 70 7.116 17.419 3.231 1.00 62.23 C ATOM 1071 CZ2 TRP A 70 6.923 18.783 0.763 1.00 24.24 C ATOM 1072 CZ3 TRP A 70 6.979 16.734 2.037 1.00 13.32 C ATOM 1073 CH2 TRP A 70 6.884 17.417 0.818 1.00 24.01 C ATOM 0 HA TRP A 70 5.497 18.657 5.589 1.00 0.40 H new ATOM 0 HB2 TRP A 70 7.727 20.540 6.162 1.00 5.11 H new ATOM 0 HB3 TRP A 70 8.216 18.882 5.873 1.00 5.11 H new ATOM 0 HD1 TRP A 70 7.345 21.990 4.035 1.00 52.40 H new ATOM 0 HE1 TRP A 70 7.083 21.554 1.499 1.00 5.24 H new ATOM 0 HE3 TRP A 70 7.189 16.884 4.166 1.00 62.23 H new ATOM 0 HZ2 TRP A 70 6.849 19.307 -0.179 1.00 24.24 H new ATOM 0 HZ3 TRP A 70 6.945 15.655 2.045 1.00 13.32 H new ATOM 0 HH2 TRP A 70 6.778 16.854 -0.097 1.00 24.01 H new ATOM 1084 N GLU A 71 6.416 18.454 8.665 1.00 25.50 N ATOM 1085 CA GLU A 71 6.707 17.539 9.763 1.00 22.44 C ATOM 1086 C GLU A 71 5.629 16.465 9.875 1.00 70.11 C ATOM 1087 O GLU A 71 5.925 15.271 9.878 1.00 24.42 O ATOM 1088 CB GLU A 71 6.817 18.307 11.081 1.00 35.15 C ATOM 1089 CG GLU A 71 7.947 17.825 11.975 1.00 32.34 C ATOM 1090 CD GLU A 71 8.257 18.795 13.099 1.00 62.33 C ATOM 1091 OE1 GLU A 71 7.965 19.998 12.940 1.00 20.32 O ATOM 1092 OE2 GLU A 71 8.793 18.350 14.135 1.00 41.10 O ATOM 0 H GLU A 71 6.184 19.403 8.957 1.00 25.50 H new ATOM 0 HA GLU A 71 7.660 17.053 9.555 1.00 22.44 H new ATOM 0 HB2 GLU A 71 6.963 19.365 10.864 1.00 35.15 H new ATOM 0 HB3 GLU A 71 5.875 18.220 11.622 1.00 35.15 H new ATOM 0 HG2 GLU A 71 7.682 16.856 12.399 1.00 32.34 H new ATOM 0 HG3 GLU A 71 8.843 17.675 11.373 1.00 32.34 H new ATOM 1100 N SER A 72 4.377 16.901 9.970 1.00 73.54 N ATOM 1101 CA SER A 72 3.255 15.976 10.088 1.00 54.35 C ATOM 1102 C SER A 72 3.058 15.191 8.794 1.00 51.32 C ATOM 1103 O SER A 72 2.780 13.993 8.820 1.00 22.22 O ATOM 1104 CB SER A 72 1.974 16.739 10.433 1.00 70.23 C ATOM 1105 OG SER A 72 2.231 17.772 11.368 1.00 34.22 O ATOM 0 H SER A 72 4.114 17.887 9.968 1.00 73.54 H new ATOM 0 HA SER A 72 3.479 15.272 10.889 1.00 54.35 H new ATOM 0 HB2 SER A 72 1.545 17.164 9.526 1.00 70.23 H new ATOM 0 HB3 SER A 72 1.236 16.050 10.842 1.00 70.23 H new ATOM 0 HG SER A 72 1.397 18.245 11.570 1.00 34.22 H new ATOM 1111 N ALA A 73 3.206 15.877 7.666 1.00 1.01 N ATOM 1112 CA ALA A 73 3.048 15.244 6.362 1.00 44.03 C ATOM 1113 C ALA A 73 4.026 14.085 6.192 1.00 3.31 C ATOM 1114 O ALA A 73 3.716 13.091 5.537 1.00 44.14 O ATOM 1115 CB ALA A 73 3.241 16.266 5.252 1.00 2.20 C ATOM 0 H ALA A 73 3.435 16.870 7.628 1.00 1.01 H new ATOM 0 HA ALA A 73 2.036 14.844 6.301 1.00 44.03 H new ATOM 0 HB1 ALA A 73 3.120 15.779 4.284 1.00 2.20 H new ATOM 0 HB2 ALA A 73 2.500 17.059 5.354 1.00 2.20 H new ATOM 0 HB3 ALA A 73 4.241 16.693 5.321 1.00 2.20 H new ATOM 1121 N ARG A 74 5.207 14.222 6.785 1.00 3.33 N ATOM 1122 CA ARG A 74 6.231 13.189 6.697 1.00 65.42 C ATOM 1123 C ARG A 74 5.889 12.007 7.600 1.00 2.22 C ATOM 1124 O ARG A 74 6.232 10.864 7.299 1.00 43.33 O ATOM 1125 CB ARG A 74 7.597 13.758 7.079 1.00 2.43 C ATOM 1126 CG ARG A 74 8.459 14.131 5.883 1.00 52.22 C ATOM 1127 CD ARG A 74 9.523 15.149 6.259 1.00 1.11 C ATOM 1128 NE ARG A 74 9.809 15.140 7.691 1.00 22.14 N ATOM 1129 CZ ARG A 74 10.655 14.292 8.267 1.00 42.13 C ATOM 1130 NH1 ARG A 74 11.294 13.390 7.535 1.00 34.04 N ATOM 1131 NH2 ARG A 74 10.860 14.345 9.576 1.00 23.15 N ATOM 0 H ARG A 74 5.478 15.039 7.332 1.00 3.33 H new ATOM 0 HA ARG A 74 6.269 12.838 5.666 1.00 65.42 H new ATOM 0 HB2 ARG A 74 7.452 14.641 7.701 1.00 2.43 H new ATOM 0 HB3 ARG A 74 8.130 13.025 7.685 1.00 2.43 H new ATOM 0 HG2 ARG A 74 8.936 13.236 5.483 1.00 52.22 H new ATOM 0 HG3 ARG A 74 7.829 14.537 5.092 1.00 52.22 H new ATOM 0 HD2 ARG A 74 10.438 14.938 5.706 1.00 1.11 H new ATOM 0 HD3 ARG A 74 9.193 16.144 5.962 1.00 1.11 H new ATOM 0 HE ARG A 74 9.333 15.822 8.282 1.00 22.14 H new ATOM 0 HH11 ARG A 74 11.137 13.346 6.528 1.00 34.04 H new ATOM 0 HH12 ARG A 74 11.943 12.740 7.979 1.00 34.04 H new ATOM 0 HH21 ARG A 74 10.368 15.037 10.142 1.00 23.15 H new ATOM 0 HH22 ARG A 74 11.509 13.694 10.017 1.00 23.15 H new ATOM 1145 N GLN A 75 5.213 12.293 8.708 1.00 21.33 N ATOM 1146 CA GLN A 75 4.827 11.254 9.657 1.00 64.30 C ATOM 1147 C GLN A 75 3.791 10.317 9.045 1.00 4.12 C ATOM 1148 O GLN A 75 3.994 9.105 8.985 1.00 11.11 O ATOM 1149 CB GLN A 75 4.273 11.883 10.937 1.00 25.20 C ATOM 1150 CG GLN A 75 5.295 11.985 12.056 1.00 20.22 C ATOM 1151 CD GLN A 75 4.931 11.139 13.259 1.00 14.03 C ATOM 1152 OE1 GLN A 75 5.008 11.594 14.401 1.00 43.22 O ATOM 1153 NE2 GLN A 75 4.530 9.897 13.010 1.00 3.20 N ATOM 0 H GLN A 75 4.921 13.234 8.971 1.00 21.33 H new ATOM 0 HA GLN A 75 5.715 10.672 9.903 1.00 64.30 H new ATOM 0 HB2 GLN A 75 3.896 12.880 10.708 1.00 25.20 H new ATOM 0 HB3 GLN A 75 3.424 11.293 11.284 1.00 25.20 H new ATOM 0 HG2 GLN A 75 6.270 11.675 11.681 1.00 20.22 H new ATOM 0 HG3 GLN A 75 5.388 13.026 12.364 1.00 20.22 H new ATOM 0 HE21 GLN A 75 4.481 9.560 12.049 1.00 3.20 H new ATOM 0 HE22 GLN A 75 4.271 9.280 13.780 1.00 3.20 H new ATOM 1162 N MET A 76 2.679 10.888 8.593 1.00 21.01 N ATOM 1163 CA MET A 76 1.610 10.103 7.986 1.00 71.32 C ATOM 1164 C MET A 76 2.171 9.128 6.955 1.00 14.12 C ATOM 1165 O MET A 76 1.602 8.061 6.726 1.00 61.32 O ATOM 1166 CB MET A 76 0.583 11.025 7.327 1.00 62.32 C ATOM 1167 CG MET A 76 -0.047 12.018 8.288 1.00 41.45 C ATOM 1168 SD MET A 76 0.166 13.729 7.758 1.00 24.43 S ATOM 1169 CE MET A 76 -1.084 13.847 6.482 1.00 73.24 C ATOM 0 H MET A 76 2.495 11.890 8.636 1.00 21.01 H new ATOM 0 HA MET A 76 1.120 9.530 8.774 1.00 71.32 H new ATOM 0 HB2 MET A 76 1.065 11.572 6.517 1.00 62.32 H new ATOM 0 HB3 MET A 76 -0.203 10.418 6.878 1.00 62.32 H new ATOM 0 HG2 MET A 76 -1.111 11.801 8.383 1.00 41.45 H new ATOM 0 HG3 MET A 76 0.394 11.890 9.277 1.00 41.45 H new ATOM 0 HE1 MET A 76 -1.076 14.851 6.057 1.00 73.24 H new ATOM 0 HE2 MET A 76 -0.874 13.119 5.698 1.00 73.24 H new ATOM 0 HE3 MET A 76 -2.064 13.643 6.913 1.00 73.24 H new ATOM 1179 N GLN A 77 3.287 9.501 6.339 1.00 62.31 N ATOM 1180 CA GLN A 77 3.923 8.658 5.332 1.00 34.25 C ATOM 1181 C GLN A 77 4.452 7.371 5.956 1.00 25.00 C ATOM 1182 O GLN A 77 4.104 6.272 5.524 1.00 2.52 O ATOM 1183 CB GLN A 77 5.063 9.415 4.651 1.00 63.03 C ATOM 1184 CG GLN A 77 4.933 9.476 3.136 1.00 2.21 C ATOM 1185 CD GLN A 77 6.041 10.281 2.487 1.00 12.54 C ATOM 1186 OE1 GLN A 77 6.846 10.916 3.171 1.00 41.05 O ATOM 1187 NE2 GLN A 77 6.089 10.261 1.161 1.00 43.42 N ATOM 0 H GLN A 77 3.770 10.381 6.519 1.00 62.31 H new ATOM 0 HA GLN A 77 3.173 8.396 4.586 1.00 34.25 H new ATOM 0 HB2 GLN A 77 5.101 10.430 5.045 1.00 63.03 H new ATOM 0 HB3 GLN A 77 6.009 8.938 4.907 1.00 63.03 H new ATOM 0 HG2 GLN A 77 4.941 8.463 2.733 1.00 2.21 H new ATOM 0 HG3 GLN A 77 3.970 9.915 2.875 1.00 2.21 H new ATOM 0 HE21 GLN A 77 5.402 9.722 0.634 1.00 43.42 H new ATOM 0 HE22 GLN A 77 6.813 10.785 0.669 1.00 43.42 H new ATOM 1196 N GLN A 78 5.294 7.515 6.974 1.00 22.11 N ATOM 1197 CA GLN A 78 5.872 6.363 7.656 1.00 72.43 C ATOM 1198 C GLN A 78 4.804 5.317 7.958 1.00 44.54 C ATOM 1199 O GLN A 78 4.906 4.167 7.529 1.00 31.10 O ATOM 1200 CB GLN A 78 6.554 6.800 8.953 1.00 42.40 C ATOM 1201 CG GLN A 78 7.713 5.904 9.363 1.00 11.31 C ATOM 1202 CD GLN A 78 9.037 6.641 9.390 1.00 34.24 C ATOM 1203 OE1 GLN A 78 9.729 6.737 8.376 1.00 34.34 O ATOM 1204 NE2 GLN A 78 9.399 7.166 10.556 1.00 33.42 N ATOM 0 H GLN A 78 5.591 8.418 7.345 1.00 22.11 H new ATOM 0 HA GLN A 78 6.615 5.917 6.995 1.00 72.43 H new ATOM 0 HB2 GLN A 78 6.918 7.821 8.836 1.00 42.40 H new ATOM 0 HB3 GLN A 78 5.816 6.815 9.755 1.00 42.40 H new ATOM 0 HG2 GLN A 78 7.513 5.487 10.350 1.00 11.31 H new ATOM 0 HG3 GLN A 78 7.782 5.065 8.670 1.00 11.31 H new ATOM 0 HE21 GLN A 78 8.795 7.063 11.371 1.00 33.42 H new ATOM 0 HE22 GLN A 78 10.281 7.672 10.636 1.00 33.42 H new ATOM 1213 N LYS A 79 3.777 5.723 8.697 1.00 33.14 N ATOM 1214 CA LYS A 79 2.689 4.822 9.056 1.00 74.22 C ATOM 1215 C LYS A 79 2.341 3.898 7.894 1.00 71.10 C ATOM 1216 O LYS A 79 2.311 2.678 8.046 1.00 72.00 O ATOM 1217 CB LYS A 79 1.452 5.623 9.472 1.00 31.35 C ATOM 1218 CG LYS A 79 0.905 5.233 10.835 1.00 44.21 C ATOM 1219 CD LYS A 79 0.247 3.864 10.800 1.00 13.24 C ATOM 1220 CE LYS A 79 -1.148 3.901 11.404 1.00 71.13 C ATOM 1221 NZ LYS A 79 -1.132 4.397 12.809 1.00 43.33 N ATOM 0 H LYS A 79 3.676 6.671 9.059 1.00 33.14 H new ATOM 0 HA LYS A 79 3.019 4.211 9.896 1.00 74.22 H new ATOM 0 HB2 LYS A 79 1.702 6.684 9.480 1.00 31.35 H new ATOM 0 HB3 LYS A 79 0.672 5.485 8.724 1.00 31.35 H new ATOM 0 HG2 LYS A 79 1.714 5.230 11.566 1.00 44.21 H new ATOM 0 HG3 LYS A 79 0.180 5.978 11.164 1.00 44.21 H new ATOM 0 HD2 LYS A 79 0.189 3.513 9.770 1.00 13.24 H new ATOM 0 HD3 LYS A 79 0.862 3.149 11.346 1.00 13.24 H new ATOM 0 HE2 LYS A 79 -1.788 4.543 10.800 1.00 71.13 H new ATOM 0 HE3 LYS A 79 -1.582 2.902 11.377 1.00 71.13 H new ATOM 0 HZ1 LYS A 79 -1.979 4.057 13.307 1.00 43.33 H new ATOM 0 HZ2 LYS A 79 -0.281 4.044 13.292 1.00 43.33 H new ATOM 0 HZ3 LYS A 79 -1.124 5.437 12.810 1.00 43.33 H new ATOM 1235 N MET A 80 2.080 4.488 6.732 1.00 22.22 N ATOM 1236 CA MET A 80 1.738 3.716 5.542 1.00 0.31 C ATOM 1237 C MET A 80 2.795 2.654 5.261 1.00 63.23 C ATOM 1238 O MET A 80 2.473 1.487 5.037 1.00 75.32 O ATOM 1239 CB MET A 80 1.593 4.642 4.332 1.00 2.20 C ATOM 1240 CG MET A 80 0.341 5.503 4.373 1.00 62.03 C ATOM 1241 SD MET A 80 -0.208 6.007 2.731 1.00 23.13 S ATOM 1242 CE MET A 80 0.943 7.335 2.383 1.00 22.43 C ATOM 0 H MET A 80 2.099 5.498 6.589 1.00 22.22 H new ATOM 0 HA MET A 80 0.787 3.216 5.724 1.00 0.31 H new ATOM 0 HB2 MET A 80 2.468 5.290 4.273 1.00 2.20 H new ATOM 0 HB3 MET A 80 1.581 4.040 3.423 1.00 2.20 H new ATOM 0 HG2 MET A 80 -0.459 4.951 4.866 1.00 62.03 H new ATOM 0 HG3 MET A 80 0.534 6.390 4.976 1.00 62.03 H new ATOM 0 HE1 MET A 80 0.390 8.250 2.170 1.00 22.43 H new ATOM 0 HE2 MET A 80 1.587 7.494 3.248 1.00 22.43 H new ATOM 0 HE3 MET A 80 1.553 7.071 1.519 1.00 22.43 H new ATOM 1252 N LYS A 81 4.059 3.064 5.273 1.00 21.03 N ATOM 1253 CA LYS A 81 5.166 2.148 5.021 1.00 43.54 C ATOM 1254 C LYS A 81 5.078 0.926 5.929 1.00 43.10 C ATOM 1255 O LYS A 81 4.999 -0.207 5.453 1.00 52.31 O ATOM 1256 CB LYS A 81 6.503 2.861 5.233 1.00 34.42 C ATOM 1257 CG LYS A 81 7.067 3.487 3.969 1.00 42.45 C ATOM 1258 CD LYS A 81 8.564 3.259 3.854 1.00 4.44 C ATOM 1259 CE LYS A 81 9.020 3.267 2.404 1.00 5.54 C ATOM 1260 NZ LYS A 81 9.377 4.638 1.943 1.00 44.53 N ATOM 0 H LYS A 81 4.343 4.027 5.455 1.00 21.03 H new ATOM 0 HA LYS A 81 5.101 1.814 3.986 1.00 43.54 H new ATOM 0 HB2 LYS A 81 6.375 3.638 5.987 1.00 34.42 H new ATOM 0 HB3 LYS A 81 7.226 2.148 5.629 1.00 34.42 H new ATOM 0 HG2 LYS A 81 6.566 3.065 3.098 1.00 42.45 H new ATOM 0 HG3 LYS A 81 6.860 4.557 3.968 1.00 42.45 H new ATOM 0 HD2 LYS A 81 9.094 4.034 4.407 1.00 4.44 H new ATOM 0 HD3 LYS A 81 8.824 2.305 4.313 1.00 4.44 H new ATOM 0 HE2 LYS A 81 9.882 2.610 2.291 1.00 5.54 H new ATOM 0 HE3 LYS A 81 8.228 2.866 1.772 1.00 5.54 H new ATOM 0 HZ1 LYS A 81 9.222 4.711 0.917 1.00 44.53 H new ATOM 0 HZ2 LYS A 81 8.781 5.335 2.433 1.00 44.53 H new ATOM 0 HZ3 LYS A 81 10.377 4.827 2.156 1.00 44.53 H new ATOM 1274 N GLU A 82 5.090 1.164 7.236 1.00 15.43 N ATOM 1275 CA GLU A 82 5.011 0.081 8.209 1.00 11.03 C ATOM 1276 C GLU A 82 3.874 -0.876 7.867 1.00 73.34 C ATOM 1277 O GLU A 82 4.072 -2.088 7.776 1.00 2.01 O ATOM 1278 CB GLU A 82 4.812 0.645 9.618 1.00 61.03 C ATOM 1279 CG GLU A 82 6.111 0.998 10.322 1.00 24.42 C ATOM 1280 CD GLU A 82 6.431 0.053 11.464 1.00 2.03 C ATOM 1281 OE1 GLU A 82 7.630 -0.205 11.700 1.00 61.45 O ATOM 1282 OE2 GLU A 82 5.484 -0.425 12.122 1.00 62.23 O ATOM 0 H GLU A 82 5.154 2.096 7.646 1.00 15.43 H new ATOM 0 HA GLU A 82 5.950 -0.472 8.176 1.00 11.03 H new ATOM 0 HB2 GLU A 82 4.187 1.536 9.558 1.00 61.03 H new ATOM 0 HB3 GLU A 82 4.270 -0.085 10.219 1.00 61.03 H new ATOM 0 HG2 GLU A 82 6.928 0.979 9.600 1.00 24.42 H new ATOM 0 HG3 GLU A 82 6.047 2.016 10.705 1.00 24.42 H new ATOM 1290 N THR A 83 2.679 -0.324 7.679 1.00 13.22 N ATOM 1291 CA THR A 83 1.509 -1.127 7.350 1.00 45.34 C ATOM 1292 C THR A 83 1.690 -1.841 6.015 1.00 12.01 C ATOM 1293 O THR A 83 1.197 -2.954 5.823 1.00 5.24 O ATOM 1294 CB THR A 83 0.234 -0.264 7.288 1.00 63.34 C ATOM 1295 OG1 THR A 83 -0.501 -0.387 8.509 1.00 74.32 O ATOM 1296 CG2 THR A 83 -0.644 -0.679 6.117 1.00 60.41 C ATOM 0 H THR A 83 2.497 0.677 7.749 1.00 13.22 H new ATOM 0 HA THR A 83 1.400 -1.866 8.143 1.00 45.34 H new ATOM 0 HB THR A 83 0.532 0.775 7.148 1.00 63.34 H new ATOM 0 HG1 THR A 83 -1.309 0.166 8.462 1.00 74.32 H new ATOM 0 HG21 THR A 83 -1.538 -0.056 6.094 1.00 60.41 H new ATOM 0 HG22 THR A 83 -0.091 -0.555 5.186 1.00 60.41 H new ATOM 0 HG23 THR A 83 -0.933 -1.724 6.231 1.00 60.41 H new ATOM 1304 N LEU A 84 2.402 -1.197 5.097 1.00 1.51 N ATOM 1305 CA LEU A 84 2.650 -1.771 3.780 1.00 71.44 C ATOM 1306 C LEU A 84 3.286 -3.152 3.899 1.00 33.52 C ATOM 1307 O LEU A 84 2.656 -4.165 3.597 1.00 51.14 O ATOM 1308 CB LEU A 84 3.555 -0.850 2.962 1.00 65.13 C ATOM 1309 CG LEU A 84 3.135 -0.611 1.511 1.00 10.44 C ATOM 1310 CD1 LEU A 84 4.249 0.080 0.739 1.00 60.43 C ATOM 1311 CD2 LEU A 84 2.754 -1.924 0.843 1.00 3.14 C ATOM 0 H LEU A 84 2.818 -0.277 5.241 1.00 1.51 H new ATOM 0 HA LEU A 84 1.692 -1.875 3.270 1.00 71.44 H new ATOM 0 HB2 LEU A 84 3.610 0.114 3.467 1.00 65.13 H new ATOM 0 HB3 LEU A 84 4.562 -1.268 2.964 1.00 65.13 H new ATOM 0 HG LEU A 84 2.262 0.041 1.508 1.00 10.44 H new ATOM 0 HD11 LEU A 84 3.932 0.242 -0.291 1.00 60.43 H new ATOM 0 HD12 LEU A 84 4.473 1.040 1.204 1.00 60.43 H new ATOM 0 HD13 LEU A 84 5.141 -0.546 0.750 1.00 60.43 H new ATOM 0 HD21 LEU A 84 2.458 -1.735 -0.189 1.00 3.14 H new ATOM 0 HD22 LEU A 84 3.608 -2.601 0.857 1.00 3.14 H new ATOM 0 HD23 LEU A 84 1.922 -2.378 1.382 1.00 3.14 H new ATOM 1323 N GLN A 85 4.540 -3.185 4.344 1.00 10.40 N ATOM 1324 CA GLN A 85 5.260 -4.442 4.504 1.00 73.02 C ATOM 1325 C GLN A 85 4.355 -5.516 5.100 1.00 61.42 C ATOM 1326 O GLN A 85 4.500 -6.701 4.797 1.00 11.30 O ATOM 1327 CB GLN A 85 6.486 -4.241 5.395 1.00 34.14 C ATOM 1328 CG GLN A 85 6.156 -3.668 6.766 1.00 63.10 C ATOM 1329 CD GLN A 85 7.202 -4.007 7.808 1.00 65.43 C ATOM 1330 OE1 GLN A 85 8.380 -4.170 7.490 1.00 25.45 O ATOM 1331 NE2 GLN A 85 6.777 -4.117 9.061 1.00 4.42 N ATOM 0 H GLN A 85 5.076 -2.356 4.599 1.00 10.40 H new ATOM 0 HA GLN A 85 5.586 -4.773 3.518 1.00 73.02 H new ATOM 0 HB2 GLN A 85 6.993 -5.198 5.523 1.00 34.14 H new ATOM 0 HB3 GLN A 85 7.186 -3.575 4.891 1.00 34.14 H new ATOM 0 HG2 GLN A 85 6.063 -2.585 6.690 1.00 63.10 H new ATOM 0 HG3 GLN A 85 5.188 -4.049 7.091 1.00 63.10 H new ATOM 0 HE21 GLN A 85 5.791 -3.973 9.280 1.00 4.42 H new ATOM 0 HE22 GLN A 85 7.436 -4.345 9.805 1.00 4.42 H new ATOM 1340 N ASN A 86 3.421 -5.095 5.946 1.00 21.42 N ATOM 1341 CA ASN A 86 2.493 -6.020 6.585 1.00 62.14 C ATOM 1342 C ASN A 86 1.364 -6.402 5.631 1.00 0.32 C ATOM 1343 O ASN A 86 0.890 -7.538 5.636 1.00 73.32 O ATOM 1344 CB ASN A 86 1.913 -5.399 7.856 1.00 70.10 C ATOM 1345 CG ASN A 86 1.548 -6.442 8.895 1.00 70.33 C ATOM 1346 OD1 ASN A 86 2.310 -7.375 9.149 1.00 65.35 O ATOM 1347 ND2 ASN A 86 0.376 -6.288 9.503 1.00 24.54 N ATOM 0 H ASN A 86 3.287 -4.118 6.205 1.00 21.42 H new ATOM 0 HA ASN A 86 3.044 -6.923 6.850 1.00 62.14 H new ATOM 0 HB2 ASN A 86 2.638 -4.705 8.281 1.00 70.10 H new ATOM 0 HB3 ASN A 86 1.027 -4.818 7.601 1.00 70.10 H new ATOM 0 HD21 ASN A 86 0.077 -6.958 10.211 1.00 24.54 H new ATOM 0 HD22 ASN A 86 -0.224 -5.500 9.261 1.00 24.54 H new ATOM 1354 N VAL A 87 0.937 -5.444 4.815 1.00 63.23 N ATOM 1355 CA VAL A 87 -0.134 -5.679 3.854 1.00 40.12 C ATOM 1356 C VAL A 87 0.281 -6.709 2.808 1.00 13.33 C ATOM 1357 O VAL A 87 -0.318 -7.780 2.706 1.00 61.31 O ATOM 1358 CB VAL A 87 -0.546 -4.377 3.142 1.00 51.12 C ATOM 1359 CG1 VAL A 87 -1.502 -4.674 1.996 1.00 72.14 C ATOM 1360 CG2 VAL A 87 -1.170 -3.403 4.130 1.00 72.13 C ATOM 0 H VAL A 87 1.316 -4.497 4.800 1.00 63.23 H new ATOM 0 HA VAL A 87 -0.986 -6.061 4.417 1.00 40.12 H new ATOM 0 HB VAL A 87 0.348 -3.913 2.726 1.00 51.12 H new ATOM 0 HG11 VAL A 87 -1.782 -3.742 1.505 1.00 72.14 H new ATOM 0 HG12 VAL A 87 -1.014 -5.331 1.276 1.00 72.14 H new ATOM 0 HG13 VAL A 87 -2.396 -5.162 2.385 1.00 72.14 H new ATOM 0 HG21 VAL A 87 -1.455 -2.489 3.609 1.00 72.13 H new ATOM 0 HG22 VAL A 87 -2.054 -3.856 4.578 1.00 72.13 H new ATOM 0 HG23 VAL A 87 -0.448 -3.165 4.912 1.00 72.13 H new ATOM 1370 N ARG A 88 1.308 -6.377 2.034 1.00 12.31 N ATOM 1371 CA ARG A 88 1.802 -7.272 0.996 1.00 0.01 C ATOM 1372 C ARG A 88 1.698 -8.728 1.438 1.00 54.04 C ATOM 1373 O ARG A 88 1.100 -9.557 0.749 1.00 3.15 O ATOM 1374 CB ARG A 88 3.255 -6.935 0.652 1.00 61.21 C ATOM 1375 CG ARG A 88 3.408 -5.671 -0.175 1.00 41.32 C ATOM 1376 CD ARG A 88 4.860 -5.227 -0.252 1.00 30.35 C ATOM 1377 NE ARG A 88 5.356 -5.210 -1.626 1.00 40.23 N ATOM 1378 CZ ARG A 88 6.539 -4.717 -1.975 1.00 42.41 C ATOM 1379 NH1 ARG A 88 7.342 -4.202 -1.055 1.00 24.22 N ATOM 1380 NH2 ARG A 88 6.918 -4.736 -3.246 1.00 33.55 N ATOM 0 H ARG A 88 1.814 -5.494 2.106 1.00 12.31 H new ATOM 0 HA ARG A 88 1.184 -7.135 0.109 1.00 0.01 H new ATOM 0 HB2 ARG A 88 3.822 -6.825 1.576 1.00 61.21 H new ATOM 0 HB3 ARG A 88 3.693 -7.771 0.107 1.00 61.21 H new ATOM 0 HG2 ARG A 88 3.026 -5.845 -1.181 1.00 41.32 H new ATOM 0 HG3 ARG A 88 2.806 -4.874 0.262 1.00 41.32 H new ATOM 0 HD2 ARG A 88 4.958 -4.231 0.181 1.00 30.35 H new ATOM 0 HD3 ARG A 88 5.476 -5.897 0.347 1.00 30.35 H new ATOM 0 HE ARG A 88 4.761 -5.598 -2.358 1.00 40.23 H new ATOM 0 HH11 ARG A 88 7.052 -4.184 -0.077 1.00 24.22 H new ATOM 0 HH12 ARG A 88 8.250 -3.824 -1.325 1.00 24.22 H new ATOM 0 HH21 ARG A 88 6.301 -5.129 -3.956 1.00 33.55 H new ATOM 0 HH22 ARG A 88 7.827 -4.357 -3.513 1.00 33.55 H new ATOM 1394 N THR A 89 2.282 -9.035 2.592 1.00 50.00 N ATOM 1395 CA THR A 89 2.255 -10.391 3.127 1.00 24.23 C ATOM 1396 C THR A 89 0.824 -10.897 3.270 1.00 61.24 C ATOM 1397 O THR A 89 0.517 -12.032 2.903 1.00 64.01 O ATOM 1398 CB THR A 89 2.955 -10.469 4.495 1.00 71.15 C ATOM 1399 OG1 THR A 89 4.377 -10.434 4.322 1.00 64.14 O ATOM 1400 CG2 THR A 89 2.561 -11.740 5.233 1.00 65.13 C ATOM 0 H THR A 89 2.780 -8.362 3.175 1.00 50.00 H new ATOM 0 HA THR A 89 2.791 -11.022 2.418 1.00 24.23 H new ATOM 0 HB THR A 89 2.640 -9.610 5.088 1.00 71.15 H new ATOM 0 HG1 THR A 89 4.814 -10.482 5.198 1.00 64.14 H new ATOM 0 HG21 THR A 89 3.068 -11.773 6.197 1.00 65.13 H new ATOM 0 HG22 THR A 89 1.482 -11.750 5.390 1.00 65.13 H new ATOM 0 HG23 THR A 89 2.850 -12.609 4.641 1.00 65.13 H new ATOM 1408 N ARG A 90 -0.048 -10.049 3.805 1.00 71.35 N ATOM 1409 CA ARG A 90 -1.447 -10.412 3.998 1.00 34.24 C ATOM 1410 C ARG A 90 -2.102 -10.775 2.669 1.00 32.50 C ATOM 1411 O ARG A 90 -2.755 -11.813 2.550 1.00 70.41 O ATOM 1412 CB ARG A 90 -2.208 -9.260 4.656 1.00 55.01 C ATOM 1413 CG ARG A 90 -2.341 -9.402 6.164 1.00 41.01 C ATOM 1414 CD ARG A 90 -1.109 -10.053 6.774 1.00 43.04 C ATOM 1415 NE ARG A 90 -0.911 -9.652 8.164 1.00 63.34 N ATOM 1416 CZ ARG A 90 0.087 -10.096 8.921 1.00 53.42 C ATOM 1417 NH1 ARG A 90 0.973 -10.948 8.424 1.00 53.34 N ATOM 1418 NH2 ARG A 90 0.200 -9.685 10.178 1.00 42.42 N ATOM 0 H ARG A 90 0.189 -9.106 4.113 1.00 71.35 H new ATOM 0 HA ARG A 90 -1.484 -11.283 4.652 1.00 34.24 H new ATOM 0 HB2 ARG A 90 -1.698 -8.323 4.431 1.00 55.01 H new ATOM 0 HB3 ARG A 90 -3.203 -9.195 4.216 1.00 55.01 H new ATOM 0 HG2 ARG A 90 -2.493 -8.420 6.611 1.00 41.01 H new ATOM 0 HG3 ARG A 90 -3.223 -9.999 6.398 1.00 41.01 H new ATOM 0 HD2 ARG A 90 -1.207 -11.137 6.720 1.00 43.04 H new ATOM 0 HD3 ARG A 90 -0.229 -9.783 6.190 1.00 43.04 H new ATOM 0 HE ARG A 90 -1.574 -8.996 8.576 1.00 63.34 H new ATOM 0 HH11 ARG A 90 0.890 -11.265 7.458 1.00 53.34 H new ATOM 0 HH12 ARG A 90 1.738 -11.287 9.008 1.00 53.34 H new ATOM 0 HH21 ARG A 90 -0.479 -9.028 10.563 1.00 42.42 H new ATOM 0 HH22 ARG A 90 0.966 -10.026 10.759 1.00 42.42 H new ATOM 1432 N LEU A 91 -1.922 -9.915 1.672 1.00 55.53 N ATOM 1433 CA LEU A 91 -2.497 -10.144 0.351 1.00 43.31 C ATOM 1434 C LEU A 91 -1.833 -11.336 -0.332 1.00 15.23 C ATOM 1435 O LEU A 91 -2.387 -11.916 -1.264 1.00 53.13 O ATOM 1436 CB LEU A 91 -2.346 -8.894 -0.517 1.00 71.41 C ATOM 1437 CG LEU A 91 -2.979 -8.961 -1.907 1.00 31.04 C ATOM 1438 CD1 LEU A 91 -4.496 -8.967 -1.803 1.00 63.42 C ATOM 1439 CD2 LEU A 91 -2.505 -7.796 -2.765 1.00 71.10 C ATOM 0 H LEU A 91 -1.383 -9.053 1.753 1.00 55.53 H new ATOM 0 HA LEU A 91 -3.557 -10.365 0.476 1.00 43.31 H new ATOM 0 HB2 LEU A 91 -2.781 -8.050 0.018 1.00 71.41 H new ATOM 0 HB3 LEU A 91 -1.283 -8.683 -0.634 1.00 71.41 H new ATOM 0 HG LEU A 91 -2.665 -9.889 -2.384 1.00 31.04 H new ATOM 0 HD11 LEU A 91 -4.929 -9.015 -2.802 1.00 63.42 H new ATOM 0 HD12 LEU A 91 -4.818 -9.834 -1.226 1.00 63.42 H new ATOM 0 HD13 LEU A 91 -4.830 -8.056 -1.306 1.00 63.42 H new ATOM 0 HD21 LEU A 91 -2.965 -7.859 -3.751 1.00 71.10 H new ATOM 0 HD22 LEU A 91 -2.789 -6.856 -2.292 1.00 71.10 H new ATOM 0 HD23 LEU A 91 -1.421 -7.837 -2.868 1.00 71.10 H new ATOM 1451 N GLU A 92 -0.643 -11.694 0.141 1.00 43.34 N ATOM 1452 CA GLU A 92 0.095 -12.818 -0.425 1.00 12.12 C ATOM 1453 C GLU A 92 -0.437 -14.143 0.111 1.00 42.54 C ATOM 1454 O GLU A 92 -0.166 -15.205 -0.451 1.00 54.12 O ATOM 1455 CB GLU A 92 1.586 -12.688 -0.106 1.00 71.14 C ATOM 1456 CG GLU A 92 2.342 -11.800 -1.079 1.00 43.33 C ATOM 1457 CD GLU A 92 2.534 -12.452 -2.435 1.00 42.01 C ATOM 1458 OE1 GLU A 92 2.157 -11.830 -3.451 1.00 12.20 O ATOM 1459 OE2 GLU A 92 3.060 -13.583 -2.481 1.00 23.12 O ATOM 0 H GLU A 92 -0.170 -11.223 0.913 1.00 43.34 H new ATOM 0 HA GLU A 92 -0.041 -12.803 -1.506 1.00 12.12 H new ATOM 0 HB2 GLU A 92 1.700 -12.288 0.901 1.00 71.14 H new ATOM 0 HB3 GLU A 92 2.037 -13.680 -0.107 1.00 71.14 H new ATOM 0 HG2 GLU A 92 1.801 -10.862 -1.204 1.00 43.33 H new ATOM 0 HG3 GLU A 92 3.316 -11.553 -0.658 1.00 43.33 H new ATOM 1467 N ILE A 93 -1.197 -14.074 1.199 1.00 14.41 N ATOM 1468 CA ILE A 93 -1.768 -15.268 1.810 1.00 10.20 C ATOM 1469 C ILE A 93 -3.175 -15.532 1.288 1.00 41.32 C ATOM 1470 O ILE A 93 -3.562 -16.680 1.063 1.00 11.54 O ATOM 1471 CB ILE A 93 -1.815 -15.146 3.345 1.00 60.13 C ATOM 1472 CG1 ILE A 93 -0.405 -15.239 3.930 1.00 62.33 C ATOM 1473 CG2 ILE A 93 -2.711 -16.226 3.934 1.00 43.22 C ATOM 1474 CD1 ILE A 93 -0.374 -15.217 5.442 1.00 2.41 C ATOM 0 H ILE A 93 -1.432 -13.203 1.676 1.00 14.41 H new ATOM 0 HA ILE A 93 -1.121 -16.103 1.540 1.00 10.20 H new ATOM 0 HB ILE A 93 -2.232 -14.173 3.605 1.00 60.13 H new ATOM 0 HG12 ILE A 93 0.065 -16.157 3.579 1.00 62.33 H new ATOM 0 HG13 ILE A 93 0.192 -14.410 3.551 1.00 62.33 H new ATOM 0 HG21 ILE A 93 -2.735 -16.127 5.019 1.00 43.22 H new ATOM 0 HG22 ILE A 93 -3.721 -16.117 3.538 1.00 43.22 H new ATOM 0 HG23 ILE A 93 -2.320 -17.208 3.667 1.00 43.22 H new ATOM 0 HD11 ILE A 93 0.658 -15.286 5.786 1.00 2.41 H new ATOM 0 HD12 ILE A 93 -0.814 -14.287 5.801 1.00 2.41 H new ATOM 0 HD13 ILE A 93 -0.943 -16.062 5.830 1.00 2.41 H new ATOM 1486 N LEU A 94 -3.940 -14.462 1.094 1.00 35.03 N ATOM 1487 CA LEU A 94 -5.306 -14.578 0.597 1.00 31.22 C ATOM 1488 C LEU A 94 -5.327 -15.187 -0.801 1.00 60.21 C ATOM 1489 O LEU A 94 -6.176 -16.022 -1.111 1.00 52.41 O ATOM 1490 CB LEU A 94 -5.981 -13.205 0.576 1.00 12.41 C ATOM 1491 CG LEU A 94 -6.443 -12.664 1.930 1.00 4.21 C ATOM 1492 CD1 LEU A 94 -5.961 -11.235 2.127 1.00 5.10 C ATOM 1493 CD2 LEU A 94 -7.959 -12.738 2.043 1.00 12.53 C ATOM 0 H LEU A 94 -3.637 -13.505 1.274 1.00 35.03 H new ATOM 0 HA LEU A 94 -5.856 -15.237 1.269 1.00 31.22 H new ATOM 0 HB2 LEU A 94 -5.287 -12.488 0.138 1.00 12.41 H new ATOM 0 HB3 LEU A 94 -6.845 -13.257 -0.086 1.00 12.41 H new ATOM 0 HG LEU A 94 -6.009 -13.283 2.715 1.00 4.21 H new ATOM 0 HD11 LEU A 94 -6.299 -10.867 3.096 1.00 5.10 H new ATOM 0 HD12 LEU A 94 -4.872 -11.210 2.090 1.00 5.10 H new ATOM 0 HD13 LEU A 94 -6.366 -10.602 1.337 1.00 5.10 H new ATOM 0 HD21 LEU A 94 -8.271 -12.349 3.012 1.00 12.53 H new ATOM 0 HD22 LEU A 94 -8.412 -12.143 1.250 1.00 12.53 H new ATOM 0 HD23 LEU A 94 -8.281 -13.775 1.947 1.00 12.53 H new