USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 509 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 26 HIS : no HD1:sc= -0.311 X(o=-0.31,f=-0.0016) USER MOD Set 1.2: A 42 THR OG1 : rot 154:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0295 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.143 X(o=-0.14,f=-0.17) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -69:sc= 0.361 USER MOD Single : A 48 GLN : amide:sc=-0.00294 X(o=-0.0029,f=-0.23) USER MOD Single : A 55 GLN : amide:sc= -2.11! C(o=-2.1!,f=-5.3!) USER MOD Single : A 63 GLN : amide:sc= -0.0954 K(o=-0.095,f=-0.74) USER MOD Single : A 66 GLN : amide:sc= -0.763 K(o=-0.76,f=-0.0072) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.503 9.592 5.186 1.00 33.22 N ATOM 88 CA CYS A 8 3.163 9.073 5.095 1.00 72.05 C ATOM 89 C CYS A 8 2.367 9.687 3.961 1.00 35.13 C ATOM 90 O CYS A 8 2.840 10.598 3.281 1.00 32.22 O ATOM 91 CB CYS A 8 2.427 9.131 6.422 1.00 12.11 C ATOM 92 SG CYS A 8 2.278 10.789 7.170 1.00 0.44 S ATOM 0 HA CYS A 8 3.267 8.017 4.847 1.00 72.05 H new ATOM 0 HB2 CYS A 8 1.425 8.725 6.279 1.00 12.11 H new ATOM 0 HB3 CYS A 8 2.938 8.478 7.129 1.00 12.11 H new ATOM 97 N CYS A 9 1.158 9.180 3.759 1.00 51.42 N ATOM 98 CA CYS A 9 0.332 9.596 2.647 1.00 53.21 C ATOM 99 C CYS A 9 -0.510 10.817 3.056 1.00 32.55 C ATOM 100 O CYS A 9 -0.299 11.389 4.130 1.00 52.31 O ATOM 101 CB CYS A 9 -0.572 8.433 2.216 1.00 4.23 C ATOM 102 SG CYS A 9 -0.974 8.429 0.440 1.00 1.11 S ATOM 0 H CYS A 9 0.730 8.475 4.359 1.00 51.42 H new ATOM 0 HA CYS A 9 0.964 9.877 1.804 1.00 53.21 H new ATOM 0 HB2 CYS A 9 -0.083 7.492 2.470 1.00 4.23 H new ATOM 0 HB3 CYS A 9 -1.499 8.475 2.788 1.00 4.23 H new ATOM 107 N LEU A 10 -1.452 11.213 2.218 1.00 70.24 N ATOM 108 CA LEU A 10 -2.253 12.397 2.478 1.00 60.24 C ATOM 109 C LEU A 10 -3.584 11.999 3.138 1.00 64.11 C ATOM 110 O LEU A 10 -3.830 12.338 4.293 1.00 4.22 O ATOM 111 CB LEU A 10 -2.453 13.187 1.141 1.00 55.52 C ATOM 112 CG LEU A 10 -3.074 14.623 1.184 1.00 65.44 C ATOM 113 CD1 LEU A 10 -4.534 14.632 1.610 1.00 0.45 C ATOM 114 CD2 LEU A 10 -2.251 15.543 2.078 1.00 54.13 C ATOM 0 H LEU A 10 -1.682 10.731 1.349 1.00 70.24 H new ATOM 0 HA LEU A 10 -1.741 13.057 3.178 1.00 60.24 H new ATOM 0 HB2 LEU A 10 -1.479 13.266 0.659 1.00 55.52 H new ATOM 0 HB3 LEU A 10 -3.082 12.578 0.492 1.00 55.52 H new ATOM 0 HG LEU A 10 -3.046 14.998 0.161 1.00 65.44 H new ATOM 0 HD11 LEU A 10 -4.904 15.657 1.619 1.00 0.45 H new ATOM 0 HD12 LEU A 10 -5.122 14.041 0.908 1.00 0.45 H new ATOM 0 HD13 LEU A 10 -4.624 14.205 2.609 1.00 0.45 H new ATOM 0 HD21 LEU A 10 -2.702 16.535 2.092 1.00 54.13 H new ATOM 0 HD22 LEU A 10 -2.227 15.141 3.091 1.00 54.13 H new ATOM 0 HD23 LEU A 10 -1.234 15.612 1.691 1.00 54.13 H new ATOM 126 N SER A 11 -4.405 11.252 2.409 1.00 32.31 N ATOM 127 CA SER A 11 -5.723 10.827 2.875 1.00 33.21 C ATOM 128 C SER A 11 -6.293 9.901 1.827 1.00 42.14 C ATOM 129 O SER A 11 -5.914 10.004 0.654 1.00 54.25 O ATOM 130 CB SER A 11 -6.657 12.043 3.082 1.00 21.03 C ATOM 131 OG SER A 11 -7.919 11.644 3.602 1.00 14.22 O ATOM 0 H SER A 11 -4.175 10.921 1.472 1.00 32.31 H new ATOM 0 HA SER A 11 -5.637 10.320 3.836 1.00 33.21 H new ATOM 0 HB2 SER A 11 -6.188 12.752 3.764 1.00 21.03 H new ATOM 0 HB3 SER A 11 -6.800 12.560 2.133 1.00 21.03 H new ATOM 0 HG SER A 11 -8.487 12.433 3.724 1.00 14.22 H new ATOM 137 N VAL A 12 -7.171 8.995 2.212 1.00 52.01 N ATOM 138 CA VAL A 12 -7.672 8.032 1.263 1.00 31.42 C ATOM 139 C VAL A 12 -9.060 8.441 0.808 1.00 62.51 C ATOM 140 O VAL A 12 -9.798 9.099 1.552 1.00 41.15 O ATOM 141 CB VAL A 12 -7.696 6.566 1.837 1.00 50.20 C ATOM 142 CG1 VAL A 12 -6.537 6.316 2.780 1.00 32.23 C ATOM 143 CG2 VAL A 12 -9.025 6.147 2.449 1.00 31.41 C ATOM 0 H VAL A 12 -7.544 8.909 3.158 1.00 52.01 H new ATOM 0 HA VAL A 12 -6.988 8.024 0.415 1.00 31.42 H new ATOM 0 HB VAL A 12 -7.574 5.920 0.968 1.00 50.20 H new ATOM 0 HG11 VAL A 12 -6.587 5.294 3.156 1.00 32.23 H new ATOM 0 HG12 VAL A 12 -5.597 6.461 2.248 1.00 32.23 H new ATOM 0 HG13 VAL A 12 -6.591 7.013 3.616 1.00 32.23 H new ATOM 0 HG21 VAL A 12 -8.949 5.124 2.818 1.00 31.41 H new ATOM 0 HG22 VAL A 12 -9.271 6.814 3.275 1.00 31.41 H new ATOM 0 HG23 VAL A 12 -9.808 6.203 1.692 1.00 31.41 H new ATOM 153 N THR A 13 -9.397 8.084 -0.387 1.00 24.15 N ATOM 154 CA THR A 13 -10.709 8.370 -0.919 1.00 2.34 C ATOM 155 C THR A 13 -11.626 7.169 -0.616 1.00 73.50 C ATOM 156 O THR A 13 -11.153 6.188 -0.025 1.00 3.20 O ATOM 157 CB THR A 13 -10.646 8.718 -2.446 1.00 41.01 C ATOM 158 OG1 THR A 13 -11.943 9.026 -2.974 1.00 11.12 O ATOM 159 CG2 THR A 13 -10.029 7.601 -3.248 1.00 33.41 C ATOM 0 H THR A 13 -8.780 7.587 -1.029 1.00 24.15 H new ATOM 0 HA THR A 13 -11.124 9.256 -0.439 1.00 2.34 H new ATOM 0 HB THR A 13 -10.014 9.602 -2.533 1.00 41.01 H new ATOM 0 HG1 THR A 13 -11.866 9.240 -3.927 1.00 11.12 H new ATOM 0 HG21 THR A 13 -10.003 7.880 -4.301 1.00 33.41 H new ATOM 0 HG22 THR A 13 -9.014 7.418 -2.896 1.00 33.41 H new ATOM 0 HG23 THR A 13 -10.623 6.695 -3.127 1.00 33.41 H new ATOM 167 N GLN A 14 -12.915 7.258 -0.990 1.00 23.33 N ATOM 168 CA GLN A 14 -13.916 6.213 -0.707 1.00 22.44 C ATOM 169 C GLN A 14 -13.355 4.823 -1.011 1.00 21.42 C ATOM 170 O GLN A 14 -13.196 3.996 -0.111 1.00 65.11 O ATOM 171 CB GLN A 14 -15.184 6.462 -1.516 1.00 10.11 C ATOM 172 CG GLN A 14 -16.299 5.484 -1.209 1.00 72.31 C ATOM 173 CD GLN A 14 -17.551 5.747 -2.005 1.00 23.34 C ATOM 174 OE1 GLN A 14 -17.501 6.234 -3.135 1.00 43.00 O ATOM 175 NE2 GLN A 14 -18.674 5.436 -1.432 1.00 30.31 N ATOM 0 H GLN A 14 -13.293 8.058 -1.498 1.00 23.33 H new ATOM 0 HA GLN A 14 -14.162 6.255 0.354 1.00 22.44 H new ATOM 0 HB2 GLN A 14 -15.536 7.475 -1.322 1.00 10.11 H new ATOM 0 HB3 GLN A 14 -14.945 6.406 -2.578 1.00 10.11 H new ATOM 0 HG2 GLN A 14 -15.952 4.471 -1.413 1.00 72.31 H new ATOM 0 HG3 GLN A 14 -16.534 5.533 -0.146 1.00 72.31 H new ATOM 0 HE21 GLN A 14 -18.674 5.034 -0.494 1.00 30.31 H new ATOM 0 HE22 GLN A 14 -19.556 5.593 -1.920 1.00 30.31 H new ATOM 184 N LYS A 15 -13.045 4.585 -2.248 1.00 72.13 N ATOM 185 CA LYS A 15 -12.391 3.377 -2.634 1.00 23.13 C ATOM 186 C LYS A 15 -11.404 3.740 -3.730 1.00 11.04 C ATOM 187 O LYS A 15 -11.784 3.840 -4.905 1.00 43.15 O ATOM 188 CB LYS A 15 -13.390 2.309 -3.091 1.00 14.44 C ATOM 189 CG LYS A 15 -12.748 0.957 -3.315 1.00 30.41 C ATOM 190 CD LYS A 15 -13.778 -0.095 -3.708 1.00 51.51 C ATOM 191 CE LYS A 15 -13.135 -1.463 -3.876 1.00 41.31 C ATOM 192 NZ LYS A 15 -14.117 -2.505 -4.248 1.00 31.10 N ATOM 0 H LYS A 15 -13.239 5.225 -3.018 1.00 72.13 H new ATOM 0 HA LYS A 15 -11.869 2.937 -1.785 1.00 23.13 H new ATOM 0 HB2 LYS A 15 -14.177 2.212 -2.343 1.00 14.44 H new ATOM 0 HB3 LYS A 15 -13.866 2.637 -4.015 1.00 14.44 H new ATOM 0 HG2 LYS A 15 -11.993 1.037 -4.097 1.00 30.41 H new ATOM 0 HG3 LYS A 15 -12.234 0.643 -2.407 1.00 30.41 H new ATOM 0 HD2 LYS A 15 -14.556 -0.148 -2.946 1.00 51.51 H new ATOM 0 HD3 LYS A 15 -14.263 0.198 -4.639 1.00 51.51 H new ATOM 0 HE2 LYS A 15 -12.361 -1.406 -4.642 1.00 41.31 H new ATOM 0 HE3 LYS A 15 -12.643 -1.747 -2.946 1.00 41.31 H new ATOM 0 HZ1 LYS A 15 -13.631 -3.419 -4.351 1.00 31.10 H new ATOM 0 HZ2 LYS A 15 -14.842 -2.580 -3.506 1.00 31.10 H new ATOM 0 HZ3 LYS A 15 -14.569 -2.250 -5.149 1.00 31.10 H new ATOM 206 N PRO A 16 -10.147 4.041 -3.330 1.00 34.11 N ATOM 207 CA PRO A 16 -9.093 4.572 -4.215 1.00 3.42 C ATOM 208 C PRO A 16 -8.870 3.887 -5.583 1.00 0.12 C ATOM 209 O PRO A 16 -9.480 4.282 -6.592 1.00 23.01 O ATOM 210 CB PRO A 16 -7.830 4.544 -3.343 1.00 1.54 C ATOM 211 CG PRO A 16 -8.199 3.747 -2.140 1.00 45.13 C ATOM 212 CD PRO A 16 -9.637 3.923 -1.943 1.00 10.10 C ATOM 0 HA PRO A 16 -9.397 5.562 -4.556 1.00 3.42 H new ATOM 0 HB2 PRO A 16 -6.995 4.089 -3.875 1.00 1.54 H new ATOM 0 HB3 PRO A 16 -7.520 5.552 -3.067 1.00 1.54 H new ATOM 0 HG2 PRO A 16 -7.954 2.695 -2.283 1.00 45.13 H new ATOM 0 HG3 PRO A 16 -7.644 4.087 -1.266 1.00 45.13 H new ATOM 0 HD2 PRO A 16 -10.080 3.076 -1.420 1.00 10.10 H new ATOM 0 HD3 PRO A 16 -9.859 4.813 -1.354 1.00 10.10 H new ATOM 220 N ILE A 17 -8.043 2.874 -5.617 1.00 72.24 N ATOM 221 CA ILE A 17 -7.653 2.249 -6.872 1.00 44.21 C ATOM 222 C ILE A 17 -7.792 0.752 -6.757 1.00 64.54 C ATOM 223 O ILE A 17 -7.893 0.237 -5.642 1.00 53.22 O ATOM 224 CB ILE A 17 -6.162 2.596 -7.302 1.00 32.32 C ATOM 225 CG1 ILE A 17 -5.077 2.024 -6.330 1.00 20.33 C ATOM 226 CG2 ILE A 17 -5.971 4.095 -7.499 1.00 41.15 C ATOM 227 CD1 ILE A 17 -5.086 2.581 -4.916 1.00 41.11 C ATOM 0 H ILE A 17 -7.620 2.456 -4.788 1.00 72.24 H new ATOM 0 HA ILE A 17 -8.317 2.646 -7.640 1.00 44.21 H new ATOM 0 HB ILE A 17 -6.013 2.094 -8.258 1.00 32.32 H new ATOM 0 HG12 ILE A 17 -5.203 0.943 -6.274 1.00 20.33 H new ATOM 0 HG13 ILE A 17 -4.095 2.209 -6.765 1.00 20.33 H new ATOM 0 HG21 ILE A 17 -4.940 4.295 -7.792 1.00 41.15 H new ATOM 0 HG22 ILE A 17 -6.645 4.448 -8.279 1.00 41.15 H new ATOM 0 HG23 ILE A 17 -6.190 4.615 -6.567 1.00 41.15 H new ATOM 0 HD11 ILE A 17 -4.292 2.112 -4.335 1.00 41.11 H new ATOM 0 HD12 ILE A 17 -4.924 3.658 -4.948 1.00 41.11 H new ATOM 0 HD13 ILE A 17 -6.049 2.373 -4.449 1.00 41.11 H new ATOM 239 N PRO A 18 -7.862 0.028 -7.889 1.00 20.43 N ATOM 240 CA PRO A 18 -7.890 -1.428 -7.878 1.00 45.23 C ATOM 241 C PRO A 18 -6.632 -1.986 -7.227 1.00 30.32 C ATOM 242 O PRO A 18 -5.504 -1.636 -7.607 1.00 13.31 O ATOM 243 CB PRO A 18 -7.932 -1.800 -9.366 1.00 72.45 C ATOM 244 CG PRO A 18 -8.511 -0.605 -10.018 1.00 3.43 C ATOM 245 CD PRO A 18 -7.964 0.560 -9.259 1.00 5.11 C ATOM 0 HA PRO A 18 -8.731 -1.830 -7.313 1.00 45.23 H new ATOM 0 HB2 PRO A 18 -6.936 -2.021 -9.750 1.00 72.45 H new ATOM 0 HB3 PRO A 18 -8.544 -2.685 -9.539 1.00 72.45 H new ATOM 0 HG2 PRO A 18 -8.231 -0.556 -11.070 1.00 3.43 H new ATOM 0 HG3 PRO A 18 -9.600 -0.624 -9.979 1.00 3.43 H new ATOM 0 HD2 PRO A 18 -6.995 0.877 -9.645 1.00 5.11 H new ATOM 0 HD3 PRO A 18 -8.626 1.425 -9.310 1.00 5.11 H new ATOM 253 N GLY A 19 -6.819 -2.860 -6.275 1.00 53.03 N ATOM 254 CA GLY A 19 -5.712 -3.417 -5.542 1.00 72.32 C ATOM 255 C GLY A 19 -4.950 -4.464 -6.311 1.00 21.22 C ATOM 256 O GLY A 19 -4.002 -5.044 -5.812 1.00 1.34 O ATOM 0 H GLY A 19 -7.735 -3.204 -5.987 1.00 53.03 H new ATOM 0 HA2 GLY A 19 -5.030 -2.614 -5.263 1.00 72.32 H new ATOM 0 HA3 GLY A 19 -6.083 -3.856 -4.616 1.00 72.32 H new ATOM 260 N TYR A 20 -5.386 -4.734 -7.491 1.00 23.23 N ATOM 261 CA TYR A 20 -4.692 -5.628 -8.357 1.00 73.54 C ATOM 262 C TYR A 20 -3.753 -4.908 -9.345 1.00 71.13 C ATOM 263 O TYR A 20 -3.024 -5.559 -10.081 1.00 42.13 O ATOM 264 CB TYR A 20 -5.652 -6.597 -9.055 1.00 14.23 C ATOM 265 CG TYR A 20 -6.106 -7.754 -8.191 1.00 63.44 C ATOM 266 CD1 TYR A 20 -6.995 -7.583 -7.142 1.00 42.22 C ATOM 267 CD2 TYR A 20 -5.616 -9.028 -8.427 1.00 13.24 C ATOM 268 CE1 TYR A 20 -7.381 -8.650 -6.360 1.00 3.33 C ATOM 269 CE2 TYR A 20 -5.991 -10.096 -7.652 1.00 32.21 C ATOM 270 CZ TYR A 20 -6.873 -9.908 -6.622 1.00 53.42 C ATOM 271 OH TYR A 20 -7.235 -10.981 -5.833 1.00 74.13 O ATOM 0 H TYR A 20 -6.239 -4.340 -7.887 1.00 23.23 H new ATOM 0 HA TYR A 20 -4.038 -6.227 -7.723 1.00 73.54 H new ATOM 0 HB2 TYR A 20 -6.529 -6.043 -9.390 1.00 14.23 H new ATOM 0 HB3 TYR A 20 -5.165 -6.993 -9.946 1.00 14.23 H new ATOM 0 HD1 TYR A 20 -7.391 -6.600 -6.934 1.00 42.22 H new ATOM 0 HD2 TYR A 20 -4.923 -9.184 -9.240 1.00 13.24 H new ATOM 0 HE1 TYR A 20 -8.077 -8.504 -5.547 1.00 3.33 H new ATOM 0 HE2 TYR A 20 -5.593 -11.079 -7.853 1.00 32.21 H new ATOM 0 HH TYR A 20 -6.788 -11.791 -6.157 1.00 74.13 H new ATOM 281 N ILE A 21 -3.747 -3.561 -9.341 1.00 50.43 N ATOM 282 CA ILE A 21 -2.824 -2.818 -10.232 1.00 31.51 C ATOM 283 C ILE A 21 -1.644 -2.263 -9.438 1.00 25.02 C ATOM 284 O ILE A 21 -0.847 -1.465 -9.939 1.00 51.41 O ATOM 285 CB ILE A 21 -3.500 -1.646 -11.011 1.00 45.42 C ATOM 286 CG1 ILE A 21 -4.015 -0.553 -10.060 1.00 14.20 C ATOM 287 CG2 ILE A 21 -4.623 -2.172 -11.895 1.00 23.54 C ATOM 288 CD1 ILE A 21 -4.578 0.664 -10.768 1.00 22.22 C ATOM 0 H ILE A 21 -4.346 -2.979 -8.755 1.00 50.43 H new ATOM 0 HA ILE A 21 -2.488 -3.546 -10.971 1.00 31.51 H new ATOM 0 HB ILE A 21 -2.742 -1.189 -11.648 1.00 45.42 H new ATOM 0 HG12 ILE A 21 -4.788 -0.978 -9.419 1.00 14.20 H new ATOM 0 HG13 ILE A 21 -3.199 -0.237 -9.410 1.00 14.20 H new ATOM 0 HG21 ILE A 21 -5.083 -1.342 -12.431 1.00 23.54 H new ATOM 0 HG22 ILE A 21 -4.218 -2.886 -12.612 1.00 23.54 H new ATOM 0 HG23 ILE A 21 -5.373 -2.665 -11.276 1.00 23.54 H new ATOM 0 HD11 ILE A 21 -4.920 1.389 -10.029 1.00 22.22 H new ATOM 0 HD12 ILE A 21 -3.803 1.115 -11.387 1.00 22.22 H new ATOM 0 HD13 ILE A 21 -5.416 0.364 -11.397 1.00 22.22 H new ATOM 300 N VAL A 22 -1.540 -2.686 -8.215 1.00 52.40 N ATOM 301 CA VAL A 22 -0.475 -2.262 -7.353 1.00 51.30 C ATOM 302 C VAL A 22 0.697 -3.233 -7.383 1.00 70.11 C ATOM 303 O VAL A 22 0.524 -4.450 -7.314 1.00 0.22 O ATOM 304 CB VAL A 22 -0.965 -1.970 -5.912 1.00 60.42 C ATOM 305 CG1 VAL A 22 -1.752 -3.112 -5.356 1.00 52.44 C ATOM 306 CG2 VAL A 22 0.188 -1.637 -5.004 1.00 32.45 C ATOM 0 H VAL A 22 -2.194 -3.339 -7.783 1.00 52.40 H new ATOM 0 HA VAL A 22 -0.108 -1.314 -7.746 1.00 51.30 H new ATOM 0 HB VAL A 22 -1.624 -1.103 -5.966 1.00 60.42 H new ATOM 0 HG11 VAL A 22 -2.079 -2.871 -4.344 1.00 52.44 H new ATOM 0 HG12 VAL A 22 -2.623 -3.294 -5.985 1.00 52.44 H new ATOM 0 HG13 VAL A 22 -1.129 -4.006 -5.332 1.00 52.44 H new ATOM 0 HG21 VAL A 22 -0.186 -1.437 -4.000 1.00 32.45 H new ATOM 0 HG22 VAL A 22 0.881 -2.478 -4.972 1.00 32.45 H new ATOM 0 HG23 VAL A 22 0.705 -0.755 -5.381 1.00 32.45 H new ATOM 316 N ARG A 23 1.874 -2.666 -7.532 1.00 12.03 N ATOM 317 CA ARG A 23 3.127 -3.378 -7.580 1.00 21.11 C ATOM 318 C ARG A 23 3.662 -3.656 -6.187 1.00 42.13 C ATOM 319 O ARG A 23 4.042 -4.777 -5.877 1.00 64.45 O ATOM 320 CB ARG A 23 4.151 -2.576 -8.412 1.00 51.00 C ATOM 321 CG ARG A 23 4.271 -2.968 -9.871 1.00 21.01 C ATOM 322 CD ARG A 23 4.908 -4.345 -10.034 1.00 63.05 C ATOM 323 NE ARG A 23 4.061 -5.449 -9.554 1.00 64.13 N ATOM 324 CZ ARG A 23 4.507 -6.547 -8.931 1.00 61.30 C ATOM 325 NH1 ARG A 23 5.800 -6.680 -8.644 1.00 3.34 N ATOM 326 NH2 ARG A 23 3.652 -7.500 -8.585 1.00 74.33 N ATOM 0 H ARG A 23 1.986 -1.657 -7.627 1.00 12.03 H new ATOM 0 HA ARG A 23 2.957 -4.342 -8.059 1.00 21.11 H new ATOM 0 HB2 ARG A 23 3.885 -1.520 -8.360 1.00 51.00 H new ATOM 0 HB3 ARG A 23 5.131 -2.681 -7.946 1.00 51.00 H new ATOM 0 HG2 ARG A 23 3.283 -2.967 -10.331 1.00 21.01 H new ATOM 0 HG3 ARG A 23 4.869 -2.225 -10.400 1.00 21.01 H new ATOM 0 HD2 ARG A 23 5.138 -4.507 -11.087 1.00 63.05 H new ATOM 0 HD3 ARG A 23 5.855 -4.364 -9.494 1.00 63.05 H new ATOM 0 HE ARG A 23 3.056 -5.371 -9.708 1.00 64.13 H new ATOM 0 HH11 ARG A 23 6.457 -5.943 -8.899 1.00 3.34 H new ATOM 0 HH12 ARG A 23 6.133 -7.519 -8.169 1.00 3.34 H new ATOM 0 HH21 ARG A 23 2.659 -7.395 -8.794 1.00 74.33 H new ATOM 0 HH22 ARG A 23 3.987 -8.338 -8.110 1.00 74.33 H new ATOM 340 N ASN A 24 3.673 -2.645 -5.356 1.00 44.32 N ATOM 341 CA ASN A 24 4.187 -2.768 -4.004 1.00 15.42 C ATOM 342 C ASN A 24 3.450 -1.790 -3.117 1.00 64.45 C ATOM 343 O ASN A 24 2.904 -0.811 -3.608 1.00 44.13 O ATOM 344 CB ASN A 24 5.710 -2.501 -3.985 1.00 34.41 C ATOM 345 CG ASN A 24 6.337 -2.614 -2.603 1.00 43.12 C ATOM 346 OD1 ASN A 24 6.438 -1.634 -1.874 1.00 54.40 O ATOM 347 ND2 ASN A 24 6.747 -3.802 -2.234 1.00 61.43 N ATOM 0 H ASN A 24 3.329 -1.714 -5.591 1.00 44.32 H new ATOM 0 HA ASN A 24 4.027 -3.780 -3.632 1.00 15.42 H new ATOM 0 HB2 ASN A 24 6.201 -3.206 -4.655 1.00 34.41 H new ATOM 0 HB3 ASN A 24 5.899 -1.502 -4.379 1.00 34.41 H new ATOM 0 HD21 ASN A 24 7.166 -3.934 -1.314 1.00 61.43 H new ATOM 0 HD22 ASN A 24 6.647 -4.595 -2.867 1.00 61.43 H new ATOM 354 N PHE A 25 3.409 -2.044 -1.842 1.00 24.12 N ATOM 355 CA PHE A 25 2.696 -1.176 -0.943 1.00 61.30 C ATOM 356 C PHE A 25 3.589 -0.792 0.220 1.00 21.42 C ATOM 357 O PHE A 25 4.583 -1.465 0.508 1.00 45.10 O ATOM 358 CB PHE A 25 1.424 -1.861 -0.404 1.00 13.13 C ATOM 359 CG PHE A 25 1.698 -3.025 0.533 1.00 44.33 C ATOM 360 CD1 PHE A 25 2.030 -4.269 0.038 1.00 2.33 C ATOM 361 CD2 PHE A 25 1.628 -2.859 1.913 1.00 40.53 C ATOM 362 CE1 PHE A 25 2.289 -5.323 0.884 1.00 33.04 C ATOM 363 CE2 PHE A 25 1.885 -3.908 2.763 1.00 12.50 C ATOM 364 CZ PHE A 25 2.216 -5.144 2.249 1.00 62.45 C ATOM 0 H PHE A 25 3.860 -2.844 -1.398 1.00 24.12 H new ATOM 0 HA PHE A 25 2.404 -0.283 -1.496 1.00 61.30 H new ATOM 0 HB2 PHE A 25 0.820 -1.121 0.120 1.00 13.13 H new ATOM 0 HB3 PHE A 25 0.831 -2.218 -1.246 1.00 13.13 H new ATOM 0 HD1 PHE A 25 2.088 -4.418 -1.030 1.00 2.33 H new ATOM 0 HD2 PHE A 25 1.368 -1.893 2.321 1.00 40.53 H new ATOM 0 HE1 PHE A 25 2.549 -6.290 0.479 1.00 33.04 H new ATOM 0 HE2 PHE A 25 1.828 -3.764 3.832 1.00 12.50 H new ATOM 0 HZ PHE A 25 2.418 -5.970 2.915 1.00 62.45 H new ATOM 374 N HIS A 26 3.241 0.276 0.878 1.00 1.14 N ATOM 375 CA HIS A 26 3.952 0.713 2.066 1.00 64.50 C ATOM 376 C HIS A 26 2.880 0.878 3.123 1.00 30.33 C ATOM 377 O HIS A 26 1.890 1.581 2.882 1.00 12.22 O ATOM 378 CB HIS A 26 4.667 2.077 1.856 1.00 74.31 C ATOM 379 CG HIS A 26 5.556 2.216 0.631 1.00 53.34 C ATOM 380 ND1 HIS A 26 6.786 2.812 0.668 1.00 14.44 N ATOM 381 CD2 HIS A 26 5.324 1.942 -0.682 1.00 23.35 C ATOM 382 CE1 HIS A 26 7.263 2.904 -0.554 1.00 11.10 C ATOM 383 NE2 HIS A 26 6.397 2.381 -1.388 1.00 42.02 N ATOM 0 H HIS A 26 2.458 0.875 0.614 1.00 1.14 H new ATOM 0 HA HIS A 26 4.726 -0.006 2.334 1.00 64.50 H new ATOM 0 HB2 HIS A 26 3.904 2.854 1.809 1.00 74.31 H new ATOM 0 HB3 HIS A 26 5.274 2.279 2.738 1.00 74.31 H new ATOM 0 HD2 HIS A 26 4.446 1.462 -1.088 1.00 23.35 H new ATOM 0 HE1 HIS A 26 8.213 3.339 -0.826 1.00 11.10 H new ATOM 0 HE2 HIS A 26 6.511 2.315 -2.399 1.00 42.02 H new ATOM 392 N TYR A 27 3.032 0.242 4.252 1.00 73.03 N ATOM 393 CA TYR A 27 1.995 0.263 5.258 1.00 11.30 C ATOM 394 C TYR A 27 2.289 1.356 6.290 1.00 20.00 C ATOM 395 O TYR A 27 3.136 1.186 7.160 1.00 62.05 O ATOM 396 CB TYR A 27 1.939 -1.106 5.912 1.00 10.24 C ATOM 397 CG TYR A 27 0.628 -1.434 6.548 1.00 62.44 C ATOM 398 CD1 TYR A 27 -0.512 -1.443 5.781 1.00 14.04 C ATOM 399 CD2 TYR A 27 0.520 -1.755 7.887 1.00 71.54 C ATOM 400 CE1 TYR A 27 -1.732 -1.752 6.311 1.00 55.32 C ATOM 401 CE2 TYR A 27 -0.707 -2.079 8.439 1.00 32.21 C ATOM 402 CZ TYR A 27 -1.833 -2.073 7.644 1.00 22.41 C ATOM 403 OH TYR A 27 -3.063 -2.410 8.181 1.00 54.10 O ATOM 0 H TYR A 27 3.861 -0.298 4.502 1.00 73.03 H new ATOM 0 HA TYR A 27 1.029 0.487 4.806 1.00 11.30 H new ATOM 0 HB2 TYR A 27 2.164 -1.863 5.161 1.00 10.24 H new ATOM 0 HB3 TYR A 27 2.721 -1.166 6.669 1.00 10.24 H new ATOM 0 HD1 TYR A 27 -0.441 -1.199 4.731 1.00 14.04 H new ATOM 0 HD2 TYR A 27 1.402 -1.753 8.510 1.00 71.54 H new ATOM 0 HE1 TYR A 27 -2.613 -1.744 5.686 1.00 55.32 H new ATOM 0 HE2 TYR A 27 -0.782 -2.335 9.486 1.00 32.21 H new ATOM 0 HH TYR A 27 -2.960 -2.610 9.135 1.00 54.10 H new ATOM 413 N LEU A 28 1.616 2.481 6.152 1.00 54.01 N ATOM 414 CA LEU A 28 1.828 3.658 7.018 1.00 25.33 C ATOM 415 C LEU A 28 0.796 3.722 8.125 1.00 41.01 C ATOM 416 O LEU A 28 -0.403 3.800 7.857 1.00 51.51 O ATOM 417 CB LEU A 28 1.765 4.982 6.203 1.00 20.40 C ATOM 418 CG LEU A 28 2.923 5.326 5.250 1.00 1.14 C ATOM 419 CD1 LEU A 28 4.219 5.486 6.004 1.00 3.21 C ATOM 420 CD2 LEU A 28 3.072 4.328 4.129 1.00 42.22 C ATOM 0 H LEU A 28 0.901 2.620 5.438 1.00 54.01 H new ATOM 0 HA LEU A 28 2.821 3.548 7.454 1.00 25.33 H new ATOM 0 HB2 LEU A 28 0.848 4.963 5.614 1.00 20.40 H new ATOM 0 HB3 LEU A 28 1.669 5.802 6.914 1.00 20.40 H new ATOM 0 HG LEU A 28 2.671 6.281 4.789 1.00 1.14 H new ATOM 0 HD11 LEU A 28 5.019 5.729 5.305 1.00 3.21 H new ATOM 0 HD12 LEU A 28 4.119 6.289 6.734 1.00 3.21 H new ATOM 0 HD13 LEU A 28 4.457 4.556 6.519 1.00 3.21 H new ATOM 0 HD21 LEU A 28 3.904 4.621 3.489 1.00 42.22 H new ATOM 0 HD22 LEU A 28 3.266 3.339 4.545 1.00 42.22 H new ATOM 0 HD23 LEU A 28 2.154 4.301 3.542 1.00 42.22 H new ATOM 432 N LEU A 29 1.245 3.695 9.353 1.00 71.41 N ATOM 433 CA LEU A 29 0.353 3.791 10.486 1.00 1.22 C ATOM 434 C LEU A 29 0.836 4.853 11.463 1.00 3.45 C ATOM 435 O LEU A 29 1.911 5.429 11.295 1.00 12.52 O ATOM 436 CB LEU A 29 0.254 2.448 11.207 1.00 72.41 C ATOM 437 CG LEU A 29 -0.285 1.275 10.401 1.00 35.00 C ATOM 438 CD1 LEU A 29 -0.324 0.036 11.263 1.00 3.20 C ATOM 439 CD2 LEU A 29 -1.667 1.581 9.842 1.00 31.42 C ATOM 0 H LEU A 29 2.231 3.607 9.598 1.00 71.41 H new ATOM 0 HA LEU A 29 -0.632 4.071 10.112 1.00 1.22 H new ATOM 0 HB2 LEU A 29 1.247 2.183 11.570 1.00 72.41 H new ATOM 0 HB3 LEU A 29 -0.381 2.579 12.083 1.00 72.41 H new ATOM 0 HG LEU A 29 0.382 1.101 9.557 1.00 35.00 H new ATOM 0 HD11 LEU A 29 -0.711 -0.800 10.681 1.00 3.20 H new ATOM 0 HD12 LEU A 29 0.683 -0.198 11.610 1.00 3.20 H new ATOM 0 HD13 LEU A 29 -0.972 0.211 12.122 1.00 3.20 H new ATOM 0 HD21 LEU A 29 -2.026 0.725 9.271 1.00 31.42 H new ATOM 0 HD22 LEU A 29 -2.355 1.784 10.663 1.00 31.42 H new ATOM 0 HD23 LEU A 29 -1.611 2.454 9.191 1.00 31.42 H new ATOM 451 N ILE A 30 0.054 5.089 12.503 1.00 33.32 N ATOM 452 CA ILE A 30 0.413 6.046 13.538 1.00 72.23 C ATOM 453 C ILE A 30 1.528 5.432 14.395 1.00 15.52 C ATOM 454 O ILE A 30 2.309 6.140 15.054 1.00 43.32 O ATOM 455 CB ILE A 30 -0.813 6.414 14.425 1.00 62.24 C ATOM 456 CG1 ILE A 30 -1.972 6.914 13.538 1.00 25.21 C ATOM 457 CG2 ILE A 30 -0.427 7.483 15.444 1.00 33.53 C ATOM 458 CD1 ILE A 30 -3.232 7.279 14.299 1.00 62.11 C ATOM 0 H ILE A 30 -0.842 4.626 12.654 1.00 33.32 H new ATOM 0 HA ILE A 30 0.758 6.968 13.071 1.00 72.23 H new ATOM 0 HB ILE A 30 -1.139 5.524 14.964 1.00 62.24 H new ATOM 0 HG12 ILE A 30 -1.635 7.787 12.979 1.00 25.21 H new ATOM 0 HG13 ILE A 30 -2.214 6.141 12.808 1.00 25.21 H new ATOM 0 HG21 ILE A 30 -1.293 7.731 16.057 1.00 33.53 H new ATOM 0 HG22 ILE A 30 0.373 7.106 16.081 1.00 33.53 H new ATOM 0 HG23 ILE A 30 -0.085 8.376 14.922 1.00 33.53 H new ATOM 0 HD11 ILE A 30 -3.994 7.620 13.598 1.00 62.11 H new ATOM 0 HD12 ILE A 30 -3.598 6.405 14.837 1.00 62.11 H new ATOM 0 HD13 ILE A 30 -3.010 8.075 15.010 1.00 62.11 H new ATOM 470 N LYS A 31 1.596 4.094 14.348 1.00 12.10 N ATOM 471 CA LYS A 31 2.652 3.323 14.999 1.00 34.42 C ATOM 472 C LYS A 31 4.004 3.777 14.448 1.00 34.42 C ATOM 473 O LYS A 31 4.981 3.940 15.187 1.00 45.55 O ATOM 474 CB LYS A 31 2.497 1.837 14.680 1.00 2.43 C ATOM 475 CG LYS A 31 1.175 1.204 15.064 1.00 3.12 C ATOM 476 CD LYS A 31 1.171 -0.264 14.668 1.00 64.11 C ATOM 477 CE LYS A 31 -0.158 -0.929 14.956 1.00 30.14 C ATOM 478 NZ LYS A 31 -0.152 -2.363 14.573 1.00 32.53 N ATOM 0 H LYS A 31 0.914 3.518 13.854 1.00 12.10 H new ATOM 0 HA LYS A 31 2.589 3.480 16.076 1.00 34.42 H new ATOM 0 HB2 LYS A 31 2.644 1.700 13.609 1.00 2.43 H new ATOM 0 HB3 LYS A 31 3.296 1.293 15.184 1.00 2.43 H new ATOM 0 HG2 LYS A 31 1.014 1.301 16.138 1.00 3.12 H new ATOM 0 HG3 LYS A 31 0.355 1.725 14.570 1.00 3.12 H new ATOM 0 HD2 LYS A 31 1.397 -0.353 13.605 1.00 64.11 H new ATOM 0 HD3 LYS A 31 1.961 -0.786 15.207 1.00 64.11 H new ATOM 0 HE2 LYS A 31 -0.388 -0.837 16.018 1.00 30.14 H new ATOM 0 HE3 LYS A 31 -0.949 -0.411 14.413 1.00 30.14 H new ATOM 0 HZ1 LYS A 31 -1.079 -2.783 14.786 1.00 32.53 H new ATOM 0 HZ2 LYS A 31 0.042 -2.450 13.555 1.00 32.53 H new ATOM 0 HZ3 LYS A 31 0.586 -2.863 15.110 1.00 32.53 H new ATOM 492 N ASP A 32 4.040 3.964 13.132 1.00 2.42 N ATOM 493 CA ASP A 32 5.228 4.441 12.436 1.00 24.14 C ATOM 494 C ASP A 32 5.453 5.884 12.804 1.00 32.34 C ATOM 495 O ASP A 32 6.566 6.293 13.152 1.00 71.32 O ATOM 496 CB ASP A 32 5.043 4.328 10.915 1.00 42.32 C ATOM 497 CG ASP A 32 4.800 2.921 10.442 1.00 75.44 C ATOM 498 OD1 ASP A 32 3.651 2.456 10.503 1.00 32.23 O ATOM 499 OD2 ASP A 32 5.762 2.252 9.995 1.00 23.25 O ATOM 0 H ASP A 32 3.244 3.788 12.518 1.00 2.42 H new ATOM 0 HA ASP A 32 6.085 3.834 12.728 1.00 24.14 H new ATOM 0 HB2 ASP A 32 4.204 4.955 10.612 1.00 42.32 H new ATOM 0 HB3 ASP A 32 5.930 4.721 10.419 1.00 42.32 H new ATOM 504 N GLY A 33 4.389 6.653 12.723 1.00 25.15 N ATOM 505 CA GLY A 33 4.436 8.024 13.127 1.00 50.01 C ATOM 506 C GLY A 33 3.836 8.943 12.106 1.00 43.34 C ATOM 507 O GLY A 33 4.542 9.455 11.224 1.00 0.30 O ATOM 0 H GLY A 33 3.481 6.342 12.378 1.00 25.15 H new ATOM 0 HA2 GLY A 33 3.905 8.140 14.072 1.00 50.01 H new ATOM 0 HA3 GLY A 33 5.472 8.312 13.306 1.00 50.01 H new ATOM 511 N CYS A 34 2.545 9.142 12.207 1.00 12.43 N ATOM 512 CA CYS A 34 1.813 10.018 11.329 1.00 5.30 C ATOM 513 C CYS A 34 0.419 10.164 11.877 1.00 42.11 C ATOM 514 O CYS A 34 -0.003 9.352 12.695 1.00 24.31 O ATOM 515 CB CYS A 34 1.766 9.456 9.908 1.00 53.43 C ATOM 516 SG CYS A 34 0.922 10.530 8.673 1.00 44.31 S ATOM 0 H CYS A 34 1.964 8.691 12.914 1.00 12.43 H new ATOM 0 HA CYS A 34 2.308 10.988 11.280 1.00 5.30 H new ATOM 0 HB2 CYS A 34 2.787 9.274 9.572 1.00 53.43 H new ATOM 0 HB3 CYS A 34 1.261 8.490 9.932 1.00 53.43 H new ATOM 521 N ARG A 35 -0.289 11.179 11.451 1.00 3.43 N ATOM 522 CA ARG A 35 -1.631 11.412 11.927 1.00 4.10 C ATOM 523 C ARG A 35 -2.641 10.640 11.074 1.00 32.44 C ATOM 524 O ARG A 35 -3.725 10.280 11.544 1.00 1.33 O ATOM 525 CB ARG A 35 -1.927 12.912 11.921 1.00 14.34 C ATOM 526 CG ARG A 35 -3.258 13.304 12.541 1.00 32.22 C ATOM 527 CD ARG A 35 -3.420 14.816 12.567 1.00 40.34 C ATOM 528 NE ARG A 35 -2.319 15.465 13.296 1.00 5.15 N ATOM 529 CZ ARG A 35 -2.293 16.738 13.692 1.00 11.31 C ATOM 530 NH1 ARG A 35 -3.331 17.544 13.471 1.00 21.03 N ATOM 531 NH2 ARG A 35 -1.219 17.202 14.304 1.00 41.13 N ATOM 0 H ARG A 35 0.044 11.862 10.771 1.00 3.43 H new ATOM 0 HA ARG A 35 -1.719 11.050 12.951 1.00 4.10 H new ATOM 0 HB2 ARG A 35 -1.128 13.427 12.455 1.00 14.34 H new ATOM 0 HB3 ARG A 35 -1.904 13.268 10.891 1.00 14.34 H new ATOM 0 HG2 ARG A 35 -4.074 12.856 11.974 1.00 32.22 H new ATOM 0 HG3 ARG A 35 -3.321 12.910 13.555 1.00 32.22 H new ATOM 0 HD2 ARG A 35 -3.456 15.197 11.546 1.00 40.34 H new ATOM 0 HD3 ARG A 35 -4.370 15.073 13.036 1.00 40.34 H new ATOM 0 HE ARG A 35 -1.505 14.891 13.518 1.00 5.15 H new ATOM 0 HH11 ARG A 35 -4.159 17.189 12.993 1.00 21.03 H new ATOM 0 HH12 ARG A 35 -3.297 18.516 13.780 1.00 21.03 H new ATOM 0 HH21 ARG A 35 -0.421 16.588 14.469 1.00 41.13 H new ATOM 0 HH22 ARG A 35 -1.187 18.174 14.612 1.00 41.13 H new ATOM 545 N VAL A 36 -2.278 10.368 9.840 1.00 22.21 N ATOM 546 CA VAL A 36 -3.145 9.646 8.930 1.00 21.12 C ATOM 547 C VAL A 36 -2.595 8.236 8.629 1.00 1.43 C ATOM 548 O VAL A 36 -1.558 8.081 7.974 1.00 44.42 O ATOM 549 CB VAL A 36 -3.404 10.447 7.598 1.00 54.54 C ATOM 550 CG1 VAL A 36 -2.111 10.789 6.876 1.00 12.03 C ATOM 551 CG2 VAL A 36 -4.349 9.693 6.664 1.00 62.05 C ATOM 0 H VAL A 36 -1.380 10.638 9.439 1.00 22.21 H new ATOM 0 HA VAL A 36 -4.106 9.533 9.432 1.00 21.12 H new ATOM 0 HB VAL A 36 -3.882 11.383 7.888 1.00 54.54 H new ATOM 0 HG11 VAL A 36 -2.339 11.341 5.964 1.00 12.03 H new ATOM 0 HG12 VAL A 36 -1.484 11.401 7.524 1.00 12.03 H new ATOM 0 HG13 VAL A 36 -1.582 9.870 6.622 1.00 12.03 H new ATOM 0 HG21 VAL A 36 -4.504 10.276 5.756 1.00 62.05 H new ATOM 0 HG22 VAL A 36 -3.912 8.728 6.406 1.00 62.05 H new ATOM 0 HG23 VAL A 36 -5.305 9.537 7.163 1.00 62.05 H new ATOM 561 N PRO A 37 -3.247 7.194 9.142 1.00 1.40 N ATOM 562 CA PRO A 37 -2.868 5.844 8.826 1.00 50.42 C ATOM 563 C PRO A 37 -3.474 5.438 7.479 1.00 63.14 C ATOM 564 O PRO A 37 -4.693 5.604 7.244 1.00 62.14 O ATOM 565 CB PRO A 37 -3.461 5.026 9.975 1.00 31.24 C ATOM 566 CG PRO A 37 -4.629 5.821 10.465 1.00 72.44 C ATOM 567 CD PRO A 37 -4.395 7.258 10.062 1.00 43.12 C ATOM 0 HA PRO A 37 -1.792 5.701 8.732 1.00 50.42 H new ATOM 0 HB2 PRO A 37 -3.773 4.038 9.635 1.00 31.24 H new ATOM 0 HB3 PRO A 37 -2.729 4.874 10.768 1.00 31.24 H new ATOM 0 HG2 PRO A 37 -5.557 5.447 10.033 1.00 72.44 H new ATOM 0 HG3 PRO A 37 -4.725 5.736 11.547 1.00 72.44 H new ATOM 0 HD2 PRO A 37 -5.273 7.683 9.574 1.00 43.12 H new ATOM 0 HD3 PRO A 37 -4.177 7.884 10.928 1.00 43.12 H new ATOM 575 N ALA A 38 -2.648 4.913 6.609 1.00 75.14 N ATOM 576 CA ALA A 38 -3.063 4.549 5.286 1.00 21.00 C ATOM 577 C ALA A 38 -2.024 3.690 4.640 1.00 21.30 C ATOM 578 O ALA A 38 -0.835 3.835 4.906 1.00 25.32 O ATOM 579 CB ALA A 38 -3.293 5.797 4.432 1.00 42.01 C ATOM 0 H ALA A 38 -1.664 4.727 6.804 1.00 75.14 H new ATOM 0 HA ALA A 38 -3.998 3.994 5.362 1.00 21.00 H new ATOM 0 HB1 ALA A 38 -3.607 5.500 3.431 1.00 42.01 H new ATOM 0 HB2 ALA A 38 -4.068 6.412 4.888 1.00 42.01 H new ATOM 0 HB3 ALA A 38 -2.367 6.369 4.367 1.00 42.01 H new ATOM 585 N VAL A 39 -2.446 2.801 3.814 1.00 13.54 N ATOM 586 CA VAL A 39 -1.512 2.019 3.073 1.00 55.25 C ATOM 587 C VAL A 39 -1.401 2.626 1.695 1.00 13.44 C ATOM 588 O VAL A 39 -2.413 2.920 1.053 1.00 63.23 O ATOM 589 CB VAL A 39 -1.902 0.505 3.004 1.00 20.15 C ATOM 590 CG1 VAL A 39 -3.257 0.291 2.364 1.00 64.55 C ATOM 591 CG2 VAL A 39 -0.841 -0.293 2.271 1.00 10.33 C ATOM 0 H VAL A 39 -3.428 2.594 3.632 1.00 13.54 H new ATOM 0 HA VAL A 39 -0.548 2.039 3.580 1.00 55.25 H new ATOM 0 HB VAL A 39 -1.966 0.148 4.032 1.00 20.15 H new ATOM 0 HG11 VAL A 39 -3.483 -0.775 2.339 1.00 64.55 H new ATOM 0 HG12 VAL A 39 -4.020 0.810 2.944 1.00 64.55 H new ATOM 0 HG13 VAL A 39 -3.245 0.683 1.347 1.00 64.55 H new ATOM 0 HG21 VAL A 39 -1.134 -1.342 2.236 1.00 10.33 H new ATOM 0 HG22 VAL A 39 -0.736 0.089 1.255 1.00 10.33 H new ATOM 0 HG23 VAL A 39 0.111 -0.200 2.794 1.00 10.33 H new ATOM 601 N VAL A 40 -0.206 2.892 1.266 1.00 64.32 N ATOM 602 CA VAL A 40 -0.041 3.470 -0.007 1.00 53.10 C ATOM 603 C VAL A 40 0.181 2.383 -1.024 1.00 44.51 C ATOM 604 O VAL A 40 0.992 1.459 -0.817 1.00 22.21 O ATOM 605 CB VAL A 40 1.104 4.520 -0.051 1.00 33.34 C ATOM 606 CG1 VAL A 40 0.939 5.559 1.031 1.00 71.20 C ATOM 607 CG2 VAL A 40 2.469 3.893 -0.001 1.00 71.55 C ATOM 0 H VAL A 40 0.656 2.715 1.783 1.00 64.32 H new ATOM 0 HA VAL A 40 -0.955 4.015 -0.245 1.00 53.10 H new ATOM 0 HB VAL A 40 1.027 5.021 -1.016 1.00 33.34 H new ATOM 0 HG11 VAL A 40 1.756 6.278 0.972 1.00 71.20 H new ATOM 0 HG12 VAL A 40 -0.011 6.077 0.896 1.00 71.20 H new ATOM 0 HG13 VAL A 40 0.952 5.073 2.007 1.00 71.20 H new ATOM 0 HG21 VAL A 40 3.229 4.673 -0.035 1.00 71.55 H new ATOM 0 HG22 VAL A 40 2.574 3.324 0.922 1.00 71.55 H new ATOM 0 HG23 VAL A 40 2.595 3.227 -0.854 1.00 71.55 H new ATOM 617 N PHE A 41 -0.560 2.444 -2.062 1.00 13.02 N ATOM 618 CA PHE A 41 -0.426 1.511 -3.120 1.00 33.44 C ATOM 619 C PHE A 41 0.374 2.085 -4.257 1.00 21.54 C ATOM 620 O PHE A 41 -0.048 3.038 -4.897 1.00 10.11 O ATOM 621 CB PHE A 41 -1.788 1.013 -3.599 1.00 23.03 C ATOM 622 CG PHE A 41 -2.477 0.041 -2.662 1.00 70.55 C ATOM 623 CD1 PHE A 41 -1.768 -1.003 -2.077 1.00 62.41 C ATOM 624 CD2 PHE A 41 -3.826 0.154 -2.387 1.00 41.42 C ATOM 625 CE1 PHE A 41 -2.387 -1.901 -1.246 1.00 32.24 C ATOM 626 CE2 PHE A 41 -4.454 -0.753 -1.557 1.00 54.20 C ATOM 627 CZ PHE A 41 -3.726 -1.783 -0.987 1.00 65.04 C ATOM 0 H PHE A 41 -1.284 3.147 -2.207 1.00 13.02 H new ATOM 0 HA PHE A 41 0.121 0.652 -2.731 1.00 33.44 H new ATOM 0 HB2 PHE A 41 -2.440 1.873 -3.751 1.00 23.03 H new ATOM 0 HB3 PHE A 41 -1.662 0.533 -4.569 1.00 23.03 H new ATOM 0 HD1 PHE A 41 -0.713 -1.108 -2.281 1.00 62.41 H new ATOM 0 HD2 PHE A 41 -4.395 0.960 -2.826 1.00 41.42 H new ATOM 0 HE1 PHE A 41 -1.818 -2.701 -0.796 1.00 32.24 H new ATOM 0 HE2 PHE A 41 -5.510 -0.659 -1.353 1.00 54.20 H new ATOM 0 HZ PHE A 41 -4.215 -2.494 -0.337 1.00 65.04 H new ATOM 637 N THR A 42 1.538 1.518 -4.474 1.00 53.24 N ATOM 638 CA THR A 42 2.400 1.900 -5.568 1.00 43.44 C ATOM 639 C THR A 42 1.935 1.167 -6.827 1.00 61.43 C ATOM 640 O THR A 42 2.146 -0.042 -6.967 1.00 63.51 O ATOM 641 CB THR A 42 3.877 1.535 -5.243 1.00 64.31 C ATOM 642 OG1 THR A 42 4.320 2.249 -4.066 1.00 70.20 O ATOM 643 CG2 THR A 42 4.811 1.815 -6.421 1.00 72.14 C ATOM 0 H THR A 42 1.917 0.772 -3.891 1.00 53.24 H new ATOM 0 HA THR A 42 2.347 2.977 -5.726 1.00 43.44 H new ATOM 0 HB THR A 42 3.915 0.463 -5.049 1.00 64.31 H new ATOM 0 HG1 THR A 42 5.036 1.744 -3.627 1.00 70.20 H new ATOM 0 HG21 THR A 42 5.831 1.545 -6.148 1.00 72.14 H new ATOM 0 HG22 THR A 42 4.497 1.225 -7.282 1.00 72.14 H new ATOM 0 HG23 THR A 42 4.771 2.875 -6.673 1.00 72.14 H new ATOM 651 N THR A 43 1.275 1.881 -7.710 1.00 10.31 N ATOM 652 CA THR A 43 0.700 1.296 -8.891 1.00 61.13 C ATOM 653 C THR A 43 1.761 0.910 -9.924 1.00 13.54 C ATOM 654 O THR A 43 2.968 1.139 -9.722 1.00 4.44 O ATOM 655 CB THR A 43 -0.342 2.240 -9.520 1.00 14.24 C ATOM 656 OG1 THR A 43 0.279 3.496 -9.875 1.00 52.11 O ATOM 657 CG2 THR A 43 -1.481 2.496 -8.537 1.00 44.55 C ATOM 0 H THR A 43 1.124 2.886 -7.626 1.00 10.31 H new ATOM 0 HA THR A 43 0.202 0.379 -8.578 1.00 61.13 H new ATOM 0 HB THR A 43 -0.742 1.769 -10.418 1.00 14.24 H new ATOM 0 HG1 THR A 43 0.523 3.982 -9.060 1.00 52.11 H new ATOM 0 HG21 THR A 43 -2.211 3.165 -8.993 1.00 44.55 H new ATOM 0 HG22 THR A 43 -1.962 1.551 -8.284 1.00 44.55 H new ATOM 0 HG23 THR A 43 -1.084 2.955 -7.632 1.00 44.55 H new ATOM 665 N LEU A 44 1.304 0.335 -11.027 1.00 1.40 N ATOM 666 CA LEU A 44 2.148 -0.107 -12.111 1.00 70.15 C ATOM 667 C LEU A 44 2.926 1.066 -12.712 1.00 33.21 C ATOM 668 O LEU A 44 4.039 0.908 -13.185 1.00 62.30 O ATOM 669 CB LEU A 44 1.276 -0.741 -13.190 1.00 42.52 C ATOM 670 CG LEU A 44 0.389 -1.911 -12.759 1.00 32.24 C ATOM 671 CD1 LEU A 44 -0.411 -2.446 -13.931 1.00 63.23 C ATOM 672 CD2 LEU A 44 1.206 -3.012 -12.112 1.00 22.55 C ATOM 0 H LEU A 44 0.312 0.162 -11.190 1.00 1.40 H new ATOM 0 HA LEU A 44 2.864 -0.833 -11.726 1.00 70.15 H new ATOM 0 HB2 LEU A 44 0.635 0.035 -13.609 1.00 42.52 H new ATOM 0 HB3 LEU A 44 1.926 -1.086 -13.994 1.00 42.52 H new ATOM 0 HG LEU A 44 -0.313 -1.538 -12.013 1.00 32.24 H new ATOM 0 HD11 LEU A 44 -1.033 -3.277 -13.598 1.00 63.23 H new ATOM 0 HD12 LEU A 44 -1.046 -1.655 -14.330 1.00 63.23 H new ATOM 0 HD13 LEU A 44 0.270 -2.792 -14.709 1.00 63.23 H new ATOM 0 HD21 LEU A 44 0.547 -3.829 -11.817 1.00 22.55 H new ATOM 0 HD22 LEU A 44 1.946 -3.381 -12.822 1.00 22.55 H new ATOM 0 HD23 LEU A 44 1.713 -2.619 -11.231 1.00 22.55 H new ATOM 684 N ARG A 45 2.315 2.234 -12.680 1.00 5.10 N ATOM 685 CA ARG A 45 2.921 3.460 -13.187 1.00 53.13 C ATOM 686 C ARG A 45 3.984 3.997 -12.208 1.00 24.24 C ATOM 687 O ARG A 45 4.799 4.850 -12.561 1.00 22.14 O ATOM 688 CB ARG A 45 1.818 4.507 -13.438 1.00 34.11 C ATOM 689 CG ARG A 45 2.288 5.856 -13.980 1.00 24.43 C ATOM 690 CD ARG A 45 3.026 5.748 -15.315 1.00 70.21 C ATOM 691 NE ARG A 45 3.389 7.083 -15.814 1.00 53.24 N ATOM 692 CZ ARG A 45 4.253 7.357 -16.801 1.00 21.10 C ATOM 693 NH1 ARG A 45 4.942 6.388 -17.391 1.00 5.43 N ATOM 694 NH2 ARG A 45 4.433 8.616 -17.180 1.00 32.41 N ATOM 0 H ARG A 45 1.378 2.365 -12.300 1.00 5.10 H new ATOM 0 HA ARG A 45 3.428 3.245 -14.128 1.00 53.13 H new ATOM 0 HB2 ARG A 45 1.098 4.086 -14.140 1.00 34.11 H new ATOM 0 HB3 ARG A 45 1.287 4.679 -12.502 1.00 34.11 H new ATOM 0 HG2 ARG A 45 1.425 6.511 -14.102 1.00 24.43 H new ATOM 0 HG3 ARG A 45 2.944 6.326 -13.247 1.00 24.43 H new ATOM 0 HD2 ARG A 45 3.924 5.143 -15.192 1.00 70.21 H new ATOM 0 HD3 ARG A 45 2.396 5.240 -16.045 1.00 70.21 H new ATOM 0 HE ARG A 45 2.938 7.880 -15.364 1.00 53.24 H new ATOM 0 HH11 ARG A 45 4.817 5.420 -17.094 1.00 5.43 H new ATOM 0 HH12 ARG A 45 5.596 6.611 -18.141 1.00 5.43 H new ATOM 0 HH21 ARG A 45 3.916 9.366 -16.721 1.00 32.41 H new ATOM 0 HH22 ARG A 45 5.089 8.834 -17.930 1.00 32.41 H new ATOM 708 N GLY A 46 3.977 3.487 -10.992 1.00 5.43 N ATOM 709 CA GLY A 46 4.932 3.936 -9.999 1.00 41.54 C ATOM 710 C GLY A 46 4.374 5.028 -9.124 1.00 33.31 C ATOM 711 O GLY A 46 5.113 5.739 -8.441 1.00 44.43 O ATOM 0 H GLY A 46 3.328 2.769 -10.670 1.00 5.43 H new ATOM 0 HA2 GLY A 46 5.231 3.092 -9.377 1.00 41.54 H new ATOM 0 HA3 GLY A 46 5.831 4.297 -10.499 1.00 41.54 H new ATOM 715 N ARG A 47 3.082 5.171 -9.151 1.00 20.10 N ATOM 716 CA ARG A 47 2.415 6.175 -8.368 1.00 1.22 C ATOM 717 C ARG A 47 1.827 5.568 -7.135 1.00 74.42 C ATOM 718 O ARG A 47 1.159 4.553 -7.211 1.00 31.10 O ATOM 719 CB ARG A 47 1.311 6.830 -9.173 1.00 60.15 C ATOM 720 CG ARG A 47 1.791 7.686 -10.324 1.00 74.31 C ATOM 721 CD ARG A 47 0.617 8.275 -11.073 1.00 14.03 C ATOM 722 NE ARG A 47 -0.241 9.103 -10.213 1.00 20.23 N ATOM 723 CZ ARG A 47 -1.537 9.362 -10.451 1.00 60.51 C ATOM 724 NH1 ARG A 47 -2.131 8.850 -11.522 1.00 50.05 N ATOM 725 NH2 ARG A 47 -2.234 10.117 -9.613 1.00 43.31 N ATOM 0 H ARG A 47 2.458 4.595 -9.716 1.00 20.10 H new ATOM 0 HA ARG A 47 3.152 6.928 -8.087 1.00 1.22 H new ATOM 0 HB2 ARG A 47 0.655 6.052 -9.565 1.00 60.15 H new ATOM 0 HB3 ARG A 47 0.710 7.447 -8.505 1.00 60.15 H new ATOM 0 HG2 ARG A 47 2.428 8.486 -9.948 1.00 74.31 H new ATOM 0 HG3 ARG A 47 2.398 7.086 -11.002 1.00 74.31 H new ATOM 0 HD2 ARG A 47 0.985 8.879 -11.903 1.00 14.03 H new ATOM 0 HD3 ARG A 47 0.024 7.469 -11.504 1.00 14.03 H new ATOM 0 HE ARG A 47 0.178 9.509 -9.376 1.00 20.23 H new ATOM 0 HH11 ARG A 47 -1.603 8.260 -12.165 1.00 50.05 H new ATOM 0 HH12 ARG A 47 -3.115 9.047 -11.702 1.00 50.05 H new ATOM 0 HH21 ARG A 47 -1.786 10.504 -8.783 1.00 43.31 H new ATOM 0 HH22 ARG A 47 -3.218 10.310 -9.799 1.00 43.31 H new ATOM 739 N GLN A 48 2.084 6.164 -6.006 1.00 73.25 N ATOM 740 CA GLN A 48 1.490 5.696 -4.797 1.00 35.11 C ATOM 741 C GLN A 48 0.228 6.476 -4.460 1.00 5.30 C ATOM 742 O GLN A 48 0.125 7.672 -4.758 1.00 73.24 O ATOM 743 CB GLN A 48 2.513 5.545 -3.635 1.00 61.14 C ATOM 744 CG GLN A 48 3.454 6.731 -3.345 1.00 75.03 C ATOM 745 CD GLN A 48 2.779 7.985 -2.821 1.00 53.01 C ATOM 746 OE1 GLN A 48 2.379 8.860 -3.584 1.00 72.12 O ATOM 747 NE2 GLN A 48 2.684 8.098 -1.524 1.00 75.11 N ATOM 0 H GLN A 48 2.699 6.971 -5.902 1.00 73.25 H new ATOM 0 HA GLN A 48 1.153 4.673 -4.963 1.00 35.11 H new ATOM 0 HB2 GLN A 48 1.955 5.330 -2.724 1.00 61.14 H new ATOM 0 HB3 GLN A 48 3.130 4.671 -3.844 1.00 61.14 H new ATOM 0 HG2 GLN A 48 4.201 6.411 -2.619 1.00 75.03 H new ATOM 0 HG3 GLN A 48 3.987 6.982 -4.262 1.00 75.03 H new ATOM 0 HE21 GLN A 48 3.027 7.351 -0.920 1.00 75.11 H new ATOM 0 HE22 GLN A 48 2.267 8.934 -1.114 1.00 75.11 H new ATOM 756 N LEU A 49 -0.745 5.797 -3.909 1.00 0.14 N ATOM 757 CA LEU A 49 -2.018 6.405 -3.604 1.00 63.52 C ATOM 758 C LEU A 49 -2.467 5.871 -2.240 1.00 40.23 C ATOM 759 O LEU A 49 -2.175 4.723 -1.905 1.00 63.35 O ATOM 760 CB LEU A 49 -3.016 6.025 -4.737 1.00 23.43 C ATOM 761 CG LEU A 49 -4.307 6.881 -4.929 1.00 14.33 C ATOM 762 CD1 LEU A 49 -5.253 6.822 -3.760 1.00 44.33 C ATOM 763 CD2 LEU A 49 -3.960 8.323 -5.268 1.00 14.45 C ATOM 0 H LEU A 49 -0.680 4.810 -3.659 1.00 0.14 H new ATOM 0 HA LEU A 49 -1.962 7.492 -3.552 1.00 63.52 H new ATOM 0 HB2 LEU A 49 -2.467 6.043 -5.678 1.00 23.43 H new ATOM 0 HB3 LEU A 49 -3.327 4.994 -4.569 1.00 23.43 H new ATOM 0 HG LEU A 49 -4.837 6.434 -5.770 1.00 14.33 H new ATOM 0 HD11 LEU A 49 -6.126 7.441 -3.967 1.00 44.33 H new ATOM 0 HD12 LEU A 49 -5.569 5.791 -3.599 1.00 44.33 H new ATOM 0 HD13 LEU A 49 -4.750 7.191 -2.866 1.00 44.33 H new ATOM 0 HD21 LEU A 49 -4.877 8.897 -5.397 1.00 14.45 H new ATOM 0 HD22 LEU A 49 -3.371 8.755 -4.459 1.00 14.45 H new ATOM 0 HD23 LEU A 49 -3.382 8.351 -6.192 1.00 14.45 H new ATOM 775 N CYS A 50 -3.149 6.694 -1.471 1.00 24.41 N ATOM 776 CA CYS A 50 -3.547 6.336 -0.114 1.00 32.25 C ATOM 777 C CYS A 50 -4.816 5.450 -0.143 1.00 60.23 C ATOM 778 O CYS A 50 -5.826 5.838 -0.734 1.00 35.12 O ATOM 779 CB CYS A 50 -3.909 7.611 0.655 1.00 42.54 C ATOM 780 SG CYS A 50 -2.861 9.087 0.349 1.00 42.53 S ATOM 0 H CYS A 50 -3.445 7.626 -1.761 1.00 24.41 H new ATOM 0 HA CYS A 50 -2.721 5.803 0.357 1.00 32.25 H new ATOM 0 HB2 CYS A 50 -4.940 7.871 0.416 1.00 42.54 H new ATOM 0 HB3 CYS A 50 -3.876 7.386 1.721 1.00 42.54 H new ATOM 785 N ALA A 51 -4.776 4.289 0.489 1.00 33.24 N ATOM 786 CA ALA A 51 -5.960 3.436 0.583 1.00 32.35 C ATOM 787 C ALA A 51 -6.246 3.053 2.048 1.00 41.33 C ATOM 788 O ALA A 51 -5.327 3.079 2.884 1.00 33.51 O ATOM 789 CB ALA A 51 -5.830 2.227 -0.326 1.00 3.24 C ATOM 0 H ALA A 51 -3.944 3.913 0.944 1.00 33.24 H new ATOM 0 HA ALA A 51 -6.825 3.999 0.232 1.00 32.35 H new ATOM 0 HB1 ALA A 51 -6.723 1.608 -0.238 1.00 3.24 H new ATOM 0 HB2 ALA A 51 -5.718 2.558 -1.358 1.00 3.24 H new ATOM 0 HB3 ALA A 51 -4.955 1.645 -0.035 1.00 3.24 H new ATOM 795 N PRO A 52 -7.524 2.701 2.388 1.00 34.51 N ATOM 796 CA PRO A 52 -7.944 2.469 3.784 1.00 3.32 C ATOM 797 C PRO A 52 -7.414 1.160 4.385 1.00 2.24 C ATOM 798 O PRO A 52 -7.771 0.079 3.948 1.00 73.43 O ATOM 799 CB PRO A 52 -9.464 2.410 3.674 1.00 62.43 C ATOM 800 CG PRO A 52 -9.698 1.849 2.316 1.00 70.15 C ATOM 801 CD PRO A 52 -8.657 2.466 1.444 1.00 42.31 C ATOM 0 HA PRO A 52 -7.557 3.244 4.445 1.00 3.32 H new ATOM 0 HB2 PRO A 52 -9.897 1.777 4.449 1.00 62.43 H new ATOM 0 HB3 PRO A 52 -9.912 3.398 3.782 1.00 62.43 H new ATOM 0 HG2 PRO A 52 -9.612 0.762 2.320 1.00 70.15 H new ATOM 0 HG3 PRO A 52 -10.700 2.088 1.960 1.00 70.15 H new ATOM 0 HD2 PRO A 52 -8.371 1.804 0.627 1.00 42.31 H new ATOM 0 HD3 PRO A 52 -9.007 3.395 0.994 1.00 42.31 H new ATOM 809 N PRO A 53 -6.590 1.245 5.426 1.00 65.45 N ATOM 810 CA PRO A 53 -6.000 0.065 6.051 1.00 61.41 C ATOM 811 C PRO A 53 -7.009 -0.717 6.903 1.00 21.15 C ATOM 812 O PRO A 53 -6.729 -1.826 7.340 1.00 2.45 O ATOM 813 CB PRO A 53 -4.882 0.646 6.927 1.00 42.05 C ATOM 814 CG PRO A 53 -5.322 2.034 7.242 1.00 41.42 C ATOM 815 CD PRO A 53 -6.162 2.495 6.078 1.00 40.25 C ATOM 0 HA PRO A 53 -5.647 -0.653 5.311 1.00 61.41 H new ATOM 0 HB2 PRO A 53 -4.747 0.059 7.835 1.00 42.05 H new ATOM 0 HB3 PRO A 53 -3.927 0.644 6.401 1.00 42.05 H new ATOM 0 HG2 PRO A 53 -5.897 2.057 8.168 1.00 41.42 H new ATOM 0 HG3 PRO A 53 -4.463 2.690 7.384 1.00 41.42 H new ATOM 0 HD2 PRO A 53 -7.017 3.083 6.412 1.00 40.25 H new ATOM 0 HD3 PRO A 53 -5.589 3.124 5.397 1.00 40.25 H new ATOM 823 N ASP A 54 -8.182 -0.141 7.125 1.00 53.21 N ATOM 824 CA ASP A 54 -9.204 -0.804 7.938 1.00 11.14 C ATOM 825 C ASP A 54 -10.115 -1.677 7.076 1.00 53.21 C ATOM 826 O ASP A 54 -10.489 -2.777 7.478 1.00 52.10 O ATOM 827 CB ASP A 54 -10.046 0.224 8.715 1.00 32.13 C ATOM 828 CG ASP A 54 -11.044 -0.421 9.680 1.00 74.24 C ATOM 829 OD1 ASP A 54 -12.179 -0.735 9.272 1.00 63.15 O ATOM 830 OD2 ASP A 54 -10.700 -0.608 10.873 1.00 1.34 O ATOM 0 H ASP A 54 -8.452 0.773 6.761 1.00 53.21 H new ATOM 0 HA ASP A 54 -8.686 -1.443 8.653 1.00 11.14 H new ATOM 0 HB2 ASP A 54 -9.380 0.880 9.276 1.00 32.13 H new ATOM 0 HB3 ASP A 54 -10.588 0.850 8.006 1.00 32.13 H new ATOM 835 N GLN A 55 -10.438 -1.202 5.873 1.00 72.13 N ATOM 836 CA GLN A 55 -11.370 -1.915 4.997 1.00 74.15 C ATOM 837 C GLN A 55 -10.858 -3.290 4.547 1.00 51.03 C ATOM 838 O GLN A 55 -9.679 -3.453 4.203 1.00 21.25 O ATOM 839 CB GLN A 55 -11.835 -1.078 3.799 1.00 24.51 C ATOM 840 CG GLN A 55 -12.738 0.090 4.164 1.00 12.21 C ATOM 841 CD GLN A 55 -13.277 0.818 2.940 1.00 44.35 C ATOM 842 OE1 GLN A 55 -12.681 1.766 2.456 1.00 62.31 O ATOM 843 NE2 GLN A 55 -14.399 0.379 2.439 1.00 60.41 N ATOM 0 H GLN A 55 -10.072 -0.333 5.484 1.00 72.13 H new ATOM 0 HA GLN A 55 -12.245 -2.094 5.622 1.00 74.15 H new ATOM 0 HB2 GLN A 55 -10.959 -0.695 3.276 1.00 24.51 H new ATOM 0 HB3 GLN A 55 -12.364 -1.727 3.101 1.00 24.51 H new ATOM 0 HG2 GLN A 55 -13.573 -0.274 4.762 1.00 12.21 H new ATOM 0 HG3 GLN A 55 -12.183 0.793 4.785 1.00 12.21 H new ATOM 0 HE21 GLN A 55 -14.872 -0.416 2.868 1.00 60.41 H new ATOM 0 HE22 GLN A 55 -14.803 0.831 1.619 1.00 60.41 H new ATOM 852 N PRO A 56 -11.761 -4.298 4.552 1.00 44.10 N ATOM 853 CA PRO A 56 -11.442 -5.691 4.182 1.00 1.21 C ATOM 854 C PRO A 56 -10.859 -5.850 2.776 1.00 53.24 C ATOM 855 O PRO A 56 -10.002 -6.702 2.551 1.00 53.55 O ATOM 856 CB PRO A 56 -12.796 -6.388 4.251 1.00 24.40 C ATOM 857 CG PRO A 56 -13.573 -5.586 5.217 1.00 21.24 C ATOM 858 CD PRO A 56 -13.180 -4.175 4.957 1.00 42.43 C ATOM 0 HA PRO A 56 -10.675 -6.096 4.842 1.00 1.21 H new ATOM 0 HB2 PRO A 56 -13.280 -6.413 3.275 1.00 24.40 H new ATOM 0 HB3 PRO A 56 -12.695 -7.421 4.583 1.00 24.40 H new ATOM 0 HG2 PRO A 56 -14.644 -5.729 5.076 1.00 21.24 H new ATOM 0 HG3 PRO A 56 -13.345 -5.876 6.243 1.00 21.24 H new ATOM 0 HD2 PRO A 56 -13.787 -3.724 4.172 1.00 42.43 H new ATOM 0 HD3 PRO A 56 -13.295 -3.553 5.845 1.00 42.43 H new ATOM 866 N TRP A 57 -11.313 -5.022 1.834 1.00 44.04 N ATOM 867 CA TRP A 57 -10.858 -5.146 0.442 1.00 63.41 C ATOM 868 C TRP A 57 -9.340 -4.938 0.350 1.00 73.02 C ATOM 869 O TRP A 57 -8.659 -5.559 -0.465 1.00 2.14 O ATOM 870 CB TRP A 57 -11.619 -4.180 -0.527 1.00 72.21 C ATOM 871 CG TRP A 57 -11.266 -2.705 -0.447 1.00 45.35 C ATOM 872 CD1 TRP A 57 -11.788 -1.755 0.388 1.00 23.34 C ATOM 873 CD2 TRP A 57 -10.316 -2.019 -1.280 1.00 41.43 C ATOM 874 NE1 TRP A 57 -11.207 -0.534 0.134 1.00 5.00 N ATOM 875 CE2 TRP A 57 -10.302 -0.672 -0.886 1.00 24.34 C ATOM 876 CE3 TRP A 57 -9.469 -2.421 -2.316 1.00 0.51 C ATOM 877 CZ2 TRP A 57 -9.473 0.269 -1.493 1.00 60.33 C ATOM 878 CZ3 TRP A 57 -8.656 -1.478 -2.911 1.00 22.53 C ATOM 879 CH2 TRP A 57 -8.664 -0.154 -2.495 1.00 63.31 C ATOM 0 H TRP A 57 -11.983 -4.271 2.001 1.00 44.04 H new ATOM 0 HA TRP A 57 -11.092 -6.160 0.117 1.00 63.41 H new ATOM 0 HB2 TRP A 57 -11.442 -4.516 -1.549 1.00 72.21 H new ATOM 0 HB3 TRP A 57 -12.688 -4.283 -0.338 1.00 72.21 H new ATOM 0 HD1 TRP A 57 -12.545 -1.937 1.137 1.00 23.34 H new ATOM 0 HE1 TRP A 57 -11.416 0.335 0.626 1.00 5.00 H new ATOM 0 HE3 TRP A 57 -9.451 -3.450 -2.645 1.00 0.51 H new ATOM 0 HZ2 TRP A 57 -9.475 1.301 -1.176 1.00 60.33 H new ATOM 0 HZ3 TRP A 57 -8.001 -1.776 -3.716 1.00 22.53 H new ATOM 0 HH2 TRP A 57 -8.011 0.556 -2.981 1.00 63.31 H new ATOM 890 N VAL A 58 -8.827 -4.098 1.234 1.00 30.10 N ATOM 891 CA VAL A 58 -7.424 -3.777 1.275 1.00 62.13 C ATOM 892 C VAL A 58 -6.608 -4.900 1.909 1.00 52.43 C ATOM 893 O VAL A 58 -5.526 -5.235 1.430 1.00 71.31 O ATOM 894 CB VAL A 58 -7.176 -2.426 2.010 1.00 13.25 C ATOM 895 CG1 VAL A 58 -5.705 -2.178 2.233 1.00 1.02 C ATOM 896 CG2 VAL A 58 -7.748 -1.283 1.199 1.00 42.30 C ATOM 0 H VAL A 58 -9.382 -3.621 1.944 1.00 30.10 H new ATOM 0 HA VAL A 58 -7.087 -3.667 0.244 1.00 62.13 H new ATOM 0 HB VAL A 58 -7.670 -2.485 2.980 1.00 13.25 H new ATOM 0 HG11 VAL A 58 -5.570 -1.227 2.748 1.00 1.02 H new ATOM 0 HG12 VAL A 58 -5.289 -2.982 2.840 1.00 1.02 H new ATOM 0 HG13 VAL A 58 -5.192 -2.146 1.272 1.00 1.02 H new ATOM 0 HG21 VAL A 58 -7.570 -0.342 1.720 1.00 42.30 H new ATOM 0 HG22 VAL A 58 -7.266 -1.253 0.222 1.00 42.30 H new ATOM 0 HG23 VAL A 58 -8.820 -1.429 1.070 1.00 42.30 H new ATOM 906 N GLU A 59 -7.140 -5.517 2.940 1.00 30.42 N ATOM 907 CA GLU A 59 -6.391 -6.528 3.655 1.00 2.13 C ATOM 908 C GLU A 59 -6.119 -7.781 2.840 1.00 41.55 C ATOM 909 O GLU A 59 -5.144 -8.479 3.083 1.00 4.51 O ATOM 910 CB GLU A 59 -6.913 -6.757 5.088 1.00 41.22 C ATOM 911 CG GLU A 59 -8.379 -7.162 5.263 1.00 41.33 C ATOM 912 CD GLU A 59 -8.639 -8.645 5.131 1.00 12.31 C ATOM 913 OE1 GLU A 59 -8.231 -9.392 6.043 1.00 23.44 O ATOM 914 OE2 GLU A 59 -9.297 -9.080 4.180 1.00 15.32 O ATOM 0 H GLU A 59 -8.078 -5.340 3.300 1.00 30.42 H new ATOM 0 HA GLU A 59 -5.391 -6.122 3.805 1.00 2.13 H new ATOM 0 HB2 GLU A 59 -6.296 -7.529 5.549 1.00 41.22 H new ATOM 0 HB3 GLU A 59 -6.750 -5.839 5.653 1.00 41.22 H new ATOM 0 HG2 GLU A 59 -8.719 -6.832 6.245 1.00 41.33 H new ATOM 0 HG3 GLU A 59 -8.980 -6.633 4.523 1.00 41.33 H new ATOM 921 N ARG A 60 -6.957 -8.037 1.851 1.00 22.01 N ATOM 922 CA ARG A 60 -6.739 -9.160 0.945 1.00 13.42 C ATOM 923 C ARG A 60 -5.603 -8.871 -0.036 1.00 75.34 C ATOM 924 O ARG A 60 -4.676 -9.667 -0.186 1.00 74.44 O ATOM 925 CB ARG A 60 -8.004 -9.513 0.167 1.00 25.11 C ATOM 926 CG ARG A 60 -9.160 -9.965 1.025 1.00 22.03 C ATOM 927 CD ARG A 60 -8.758 -11.122 1.924 1.00 50.44 C ATOM 928 NE ARG A 60 -8.202 -12.261 1.182 1.00 21.15 N ATOM 929 CZ ARG A 60 -7.849 -13.420 1.745 1.00 62.41 C ATOM 930 NH1 ARG A 60 -8.040 -13.614 3.045 1.00 72.13 N ATOM 931 NH2 ARG A 60 -7.303 -14.383 1.007 1.00 63.00 N ATOM 0 H ARG A 60 -7.793 -7.487 1.652 1.00 22.01 H new ATOM 0 HA ARG A 60 -6.464 -10.012 1.567 1.00 13.42 H new ATOM 0 HB2 ARG A 60 -8.315 -8.642 -0.410 1.00 25.11 H new ATOM 0 HB3 ARG A 60 -7.768 -10.302 -0.547 1.00 25.11 H new ATOM 0 HG2 ARG A 60 -9.511 -9.132 1.635 1.00 22.03 H new ATOM 0 HG3 ARG A 60 -9.992 -10.267 0.389 1.00 22.03 H new ATOM 0 HD2 ARG A 60 -8.022 -10.773 2.648 1.00 50.44 H new ATOM 0 HD3 ARG A 60 -9.628 -11.454 2.490 1.00 50.44 H new ATOM 0 HE ARG A 60 -8.078 -12.161 0.175 1.00 21.15 H new ATOM 0 HH11 ARG A 60 -8.457 -12.878 3.615 1.00 72.13 H new ATOM 0 HH12 ARG A 60 -7.770 -14.499 3.474 1.00 72.13 H new ATOM 0 HH21 ARG A 60 -7.153 -14.237 0.009 1.00 63.00 H new ATOM 0 HH22 ARG A 60 -7.034 -15.267 1.440 1.00 63.00 H new ATOM 945 N ILE A 61 -5.674 -7.727 -0.690 1.00 31.43 N ATOM 946 CA ILE A 61 -4.665 -7.332 -1.679 1.00 64.20 C ATOM 947 C ILE A 61 -3.277 -7.134 -1.057 1.00 4.14 C ATOM 948 O ILE A 61 -2.253 -7.393 -1.705 1.00 25.32 O ATOM 949 CB ILE A 61 -5.117 -6.111 -2.507 1.00 52.34 C ATOM 950 CG1 ILE A 61 -5.627 -5.009 -1.577 1.00 35.34 C ATOM 951 CG2 ILE A 61 -6.176 -6.526 -3.535 1.00 12.41 C ATOM 952 CD1 ILE A 61 -6.132 -3.783 -2.269 1.00 2.22 C ATOM 0 H ILE A 61 -6.421 -7.045 -0.559 1.00 31.43 H new ATOM 0 HA ILE A 61 -4.568 -8.166 -2.374 1.00 64.20 H new ATOM 0 HB ILE A 61 -4.265 -5.713 -3.059 1.00 52.34 H new ATOM 0 HG12 ILE A 61 -6.428 -5.416 -0.961 1.00 35.34 H new ATOM 0 HG13 ILE A 61 -4.821 -4.721 -0.902 1.00 35.34 H new ATOM 0 HG21 ILE A 61 -6.485 -5.654 -4.111 1.00 12.41 H new ATOM 0 HG22 ILE A 61 -5.757 -7.275 -4.207 1.00 12.41 H new ATOM 0 HG23 ILE A 61 -7.040 -6.944 -3.019 1.00 12.41 H new ATOM 0 HD11 ILE A 61 -6.471 -3.060 -1.527 1.00 2.22 H new ATOM 0 HD12 ILE A 61 -5.330 -3.344 -2.863 1.00 2.22 H new ATOM 0 HD13 ILE A 61 -6.963 -4.050 -2.922 1.00 2.22 H new ATOM 964 N ILE A 62 -3.249 -6.686 0.196 1.00 24.23 N ATOM 965 CA ILE A 62 -2.006 -6.602 0.965 1.00 0.13 C ATOM 966 C ILE A 62 -1.346 -7.986 1.059 1.00 14.41 C ATOM 967 O ILE A 62 -0.158 -8.129 0.796 1.00 63.24 O ATOM 968 CB ILE A 62 -2.244 -6.037 2.401 1.00 62.50 C ATOM 969 CG1 ILE A 62 -2.695 -4.578 2.337 1.00 62.44 C ATOM 970 CG2 ILE A 62 -1.000 -6.184 3.282 1.00 2.34 C ATOM 971 CD1 ILE A 62 -2.932 -3.943 3.696 1.00 31.01 C ATOM 0 H ILE A 62 -4.077 -6.374 0.704 1.00 24.23 H new ATOM 0 HA ILE A 62 -1.345 -5.913 0.439 1.00 0.13 H new ATOM 0 HB ILE A 62 -3.038 -6.626 2.859 1.00 62.50 H new ATOM 0 HG12 ILE A 62 -1.941 -3.999 1.804 1.00 62.44 H new ATOM 0 HG13 ILE A 62 -3.614 -4.518 1.754 1.00 62.44 H new ATOM 0 HG21 ILE A 62 -1.206 -5.779 4.273 1.00 2.34 H new ATOM 0 HG22 ILE A 62 -0.738 -7.238 3.368 1.00 2.34 H new ATOM 0 HG23 ILE A 62 -0.170 -5.639 2.833 1.00 2.34 H new ATOM 0 HD11 ILE A 62 -3.249 -2.909 3.564 1.00 31.01 H new ATOM 0 HD12 ILE A 62 -3.708 -4.496 4.226 1.00 31.01 H new ATOM 0 HD13 ILE A 62 -2.009 -3.968 4.275 1.00 31.01 H new ATOM 983 N GLN A 63 -2.147 -8.998 1.395 1.00 50.02 N ATOM 984 CA GLN A 63 -1.661 -10.376 1.541 1.00 13.20 C ATOM 985 C GLN A 63 -1.037 -10.863 0.257 1.00 32.31 C ATOM 986 O GLN A 63 0.029 -11.490 0.272 1.00 53.02 O ATOM 987 CB GLN A 63 -2.795 -11.327 1.941 1.00 1.40 C ATOM 988 CG GLN A 63 -3.447 -10.996 3.264 1.00 5.33 C ATOM 989 CD GLN A 63 -2.475 -11.033 4.420 1.00 14.34 C ATOM 990 OE1 GLN A 63 -1.504 -11.794 4.410 1.00 42.44 O ATOM 991 NE2 GLN A 63 -2.719 -10.221 5.412 1.00 14.11 N ATOM 0 H GLN A 63 -3.145 -8.890 1.573 1.00 50.02 H new ATOM 0 HA GLN A 63 -0.909 -10.371 2.330 1.00 13.20 H new ATOM 0 HB2 GLN A 63 -3.556 -11.314 1.161 1.00 1.40 H new ATOM 0 HB3 GLN A 63 -2.402 -12.343 1.987 1.00 1.40 H new ATOM 0 HG2 GLN A 63 -3.897 -10.005 3.205 1.00 5.33 H new ATOM 0 HG3 GLN A 63 -4.256 -11.702 3.452 1.00 5.33 H new ATOM 0 HE21 GLN A 63 -3.533 -9.608 5.381 1.00 14.11 H new ATOM 0 HE22 GLN A 63 -2.095 -10.200 6.219 1.00 14.11 H new ATOM 1000 N ARG A 64 -1.692 -10.552 -0.851 1.00 74.44 N ATOM 1001 CA ARG A 64 -1.216 -10.943 -2.157 1.00 0.12 C ATOM 1002 C ARG A 64 0.170 -10.360 -2.420 1.00 72.14 C ATOM 1003 O ARG A 64 1.081 -11.064 -2.875 1.00 21.43 O ATOM 1004 CB ARG A 64 -2.171 -10.481 -3.244 1.00 71.41 C ATOM 1005 CG ARG A 64 -1.744 -10.945 -4.612 1.00 41.02 C ATOM 1006 CD ARG A 64 -2.605 -10.371 -5.703 1.00 3.35 C ATOM 1007 NE ARG A 64 -2.215 -10.889 -7.020 1.00 21.32 N ATOM 1008 CZ ARG A 64 -2.213 -10.185 -8.155 1.00 70.51 C ATOM 1009 NH1 ARG A 64 -2.412 -8.869 -8.130 1.00 53.42 N ATOM 1010 NH2 ARG A 64 -1.957 -10.789 -9.309 1.00 23.41 N ATOM 0 H ARG A 64 -2.564 -10.024 -0.864 1.00 74.44 H new ATOM 0 HA ARG A 64 -1.159 -12.031 -2.176 1.00 0.12 H new ATOM 0 HB2 ARG A 64 -3.171 -10.858 -3.030 1.00 71.41 H new ATOM 0 HB3 ARG A 64 -2.231 -9.393 -3.234 1.00 71.41 H new ATOM 0 HG2 ARG A 64 -0.706 -10.659 -4.783 1.00 41.02 H new ATOM 0 HG3 ARG A 64 -1.786 -12.033 -4.654 1.00 41.02 H new ATOM 0 HD2 ARG A 64 -3.650 -10.613 -5.510 1.00 3.35 H new ATOM 0 HD3 ARG A 64 -2.524 -9.284 -5.699 1.00 3.35 H new ATOM 0 HE ARG A 64 -1.922 -11.865 -7.073 1.00 21.32 H new ATOM 0 HH11 ARG A 64 -2.567 -8.393 -7.241 1.00 53.42 H new ATOM 0 HH12 ARG A 64 -2.409 -8.336 -9.000 1.00 53.42 H new ATOM 0 HH21 ARG A 64 -1.762 -11.790 -9.328 1.00 23.41 H new ATOM 0 HH22 ARG A 64 -1.955 -10.252 -10.176 1.00 23.41 H new ATOM 1024 N LEU A 65 0.337 -9.084 -2.125 1.00 12.31 N ATOM 1025 CA LEU A 65 1.611 -8.444 -2.328 1.00 23.43 C ATOM 1026 C LEU A 65 2.644 -8.950 -1.339 1.00 74.32 C ATOM 1027 O LEU A 65 3.807 -9.089 -1.684 1.00 42.03 O ATOM 1028 CB LEU A 65 1.500 -6.925 -2.291 1.00 55.13 C ATOM 1029 CG LEU A 65 0.656 -6.281 -3.394 1.00 23.34 C ATOM 1030 CD1 LEU A 65 0.629 -4.780 -3.218 1.00 41.11 C ATOM 1031 CD2 LEU A 65 1.199 -6.642 -4.772 1.00 24.33 C ATOM 0 H LEU A 65 -0.392 -8.479 -1.747 1.00 12.31 H new ATOM 0 HA LEU A 65 1.950 -8.712 -3.329 1.00 23.43 H new ATOM 0 HB2 LEU A 65 1.082 -6.636 -1.327 1.00 55.13 H new ATOM 0 HB3 LEU A 65 2.505 -6.507 -2.341 1.00 55.13 H new ATOM 0 HG LEU A 65 -0.361 -6.665 -3.317 1.00 23.34 H new ATOM 0 HD11 LEU A 65 0.026 -4.332 -4.008 1.00 41.11 H new ATOM 0 HD12 LEU A 65 0.196 -4.535 -2.248 1.00 41.11 H new ATOM 0 HD13 LEU A 65 1.645 -4.389 -3.271 1.00 41.11 H new ATOM 0 HD21 LEU A 65 0.583 -6.173 -5.540 1.00 24.33 H new ATOM 0 HD22 LEU A 65 2.226 -6.287 -4.863 1.00 24.33 H new ATOM 0 HD23 LEU A 65 1.177 -7.724 -4.900 1.00 24.33 H new ATOM 1043 N GLN A 66 2.220 -9.253 -0.115 1.00 1.52 N ATOM 1044 CA GLN A 66 3.136 -9.800 0.888 1.00 3.54 C ATOM 1045 C GLN A 66 3.706 -11.135 0.442 1.00 53.14 C ATOM 1046 O GLN A 66 4.905 -11.350 0.512 1.00 71.03 O ATOM 1047 CB GLN A 66 2.481 -9.934 2.272 1.00 74.54 C ATOM 1048 CG GLN A 66 2.116 -8.611 2.915 1.00 74.24 C ATOM 1049 CD GLN A 66 1.487 -8.751 4.296 1.00 60.30 C ATOM 1050 OE1 GLN A 66 1.638 -7.876 5.143 1.00 71.55 O ATOM 1051 NE2 GLN A 66 0.781 -9.828 4.536 1.00 23.23 N ATOM 0 H GLN A 66 1.260 -9.132 0.206 1.00 1.52 H new ATOM 0 HA GLN A 66 3.953 -9.084 0.982 1.00 3.54 H new ATOM 0 HB2 GLN A 66 1.580 -10.541 2.179 1.00 74.54 H new ATOM 0 HB3 GLN A 66 3.161 -10.472 2.933 1.00 74.54 H new ATOM 0 HG2 GLN A 66 3.013 -7.997 2.995 1.00 74.24 H new ATOM 0 HG3 GLN A 66 1.423 -8.080 2.263 1.00 74.24 H new ATOM 0 HE21 GLN A 66 0.673 -10.539 3.812 1.00 23.23 H new ATOM 0 HE22 GLN A 66 0.339 -9.956 5.447 1.00 23.23 H new ATOM 1060 N ARG A 67 2.854 -12.004 -0.050 1.00 54.13 N ATOM 1061 CA ARG A 67 3.287 -13.326 -0.480 1.00 32.41 C ATOM 1062 C ARG A 67 4.075 -13.314 -1.783 1.00 14.10 C ATOM 1063 O ARG A 67 4.872 -14.217 -2.037 1.00 22.43 O ATOM 1064 CB ARG A 67 2.126 -14.325 -0.502 1.00 0.22 C ATOM 1065 CG ARG A 67 1.597 -14.657 0.891 1.00 51.51 C ATOM 1066 CD ARG A 67 2.676 -15.352 1.715 1.00 11.13 C ATOM 1067 NE ARG A 67 2.280 -15.616 3.098 1.00 20.41 N ATOM 1068 CZ ARG A 67 2.946 -16.446 3.921 1.00 34.33 C ATOM 1069 NH1 ARG A 67 3.956 -17.176 3.456 1.00 35.21 N ATOM 1070 NH2 ARG A 67 2.592 -16.558 5.195 1.00 22.52 N ATOM 0 H ARG A 67 1.856 -11.826 -0.165 1.00 54.13 H new ATOM 0 HA ARG A 67 3.993 -13.672 0.275 1.00 32.41 H new ATOM 0 HB2 ARG A 67 1.315 -13.917 -1.105 1.00 0.22 H new ATOM 0 HB3 ARG A 67 2.454 -15.244 -0.988 1.00 0.22 H new ATOM 0 HG2 ARG A 67 1.278 -13.744 1.393 1.00 51.51 H new ATOM 0 HG3 ARG A 67 0.720 -15.300 0.811 1.00 51.51 H new ATOM 0 HD2 ARG A 67 2.937 -16.295 1.235 1.00 11.13 H new ATOM 0 HD3 ARG A 67 3.575 -14.735 1.715 1.00 11.13 H new ATOM 0 HE ARG A 67 1.451 -15.144 3.459 1.00 20.41 H new ATOM 0 HH11 ARG A 67 4.226 -17.107 2.475 1.00 35.21 H new ATOM 0 HH12 ARG A 67 4.461 -17.805 4.081 1.00 35.21 H new ATOM 0 HH21 ARG A 67 1.810 -16.013 5.557 1.00 22.52 H new ATOM 0 HH22 ARG A 67 3.102 -17.190 5.812 1.00 22.52 H new