USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=7 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 Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0413 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) 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 X(o=0,f=-0.3) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot -30:sc= -1.22 USER MOD Single : A 31 LYS NZ :NH3+ 148:sc= 1.26 (180deg=1.2) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -170:sc= -0.486 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.32) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 66 GLN : amide:sc= -0.615 K(o=-0.61,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.153 9.859 4.531 1.00 40.23 N ATOM 88 CA CYS A 8 2.917 9.550 5.118 1.00 65.13 C ATOM 89 C CYS A 8 1.914 9.896 4.071 1.00 3.41 C ATOM 90 O CYS A 8 2.239 10.655 3.147 1.00 12.34 O ATOM 91 CB CYS A 8 2.694 10.357 6.407 1.00 65.21 C ATOM 92 SG CYS A 8 2.693 12.172 6.219 1.00 31.12 S ATOM 0 HA CYS A 8 2.849 8.505 5.420 1.00 65.13 H new ATOM 0 HB2 CYS A 8 1.741 10.055 6.842 1.00 65.21 H new ATOM 0 HB3 CYS A 8 3.471 10.085 7.122 1.00 65.21 H new ATOM 97 N CYS A 9 0.743 9.371 4.144 1.00 14.23 N ATOM 98 CA CYS A 9 -0.166 9.633 3.088 1.00 63.45 C ATOM 99 C CYS A 9 -1.052 10.826 3.438 1.00 5.31 C ATOM 100 O CYS A 9 -0.854 11.465 4.471 1.00 73.21 O ATOM 101 CB CYS A 9 -0.970 8.395 2.748 1.00 51.53 C ATOM 102 SG CYS A 9 -1.225 8.221 0.967 1.00 32.32 S ATOM 0 H CYS A 9 0.399 8.776 4.898 1.00 14.23 H new ATOM 0 HA CYS A 9 0.396 9.897 2.192 1.00 63.45 H new ATOM 0 HB2 CYS A 9 -0.455 7.513 3.128 1.00 51.53 H new ATOM 0 HB3 CYS A 9 -1.937 8.441 3.250 1.00 51.53 H new ATOM 107 N LEU A 10 -1.998 11.131 2.592 1.00 21.02 N ATOM 108 CA LEU A 10 -2.845 12.283 2.792 1.00 34.15 C ATOM 109 C LEU A 10 -4.168 11.875 3.418 1.00 24.44 C ATOM 110 O LEU A 10 -4.463 12.228 4.564 1.00 61.41 O ATOM 111 CB LEU A 10 -3.094 12.985 1.451 1.00 22.24 C ATOM 112 CG LEU A 10 -1.847 13.428 0.678 1.00 72.40 C ATOM 113 CD1 LEU A 10 -2.234 14.102 -0.624 1.00 51.43 C ATOM 114 CD2 LEU A 10 -0.985 14.351 1.517 1.00 31.32 C ATOM 0 H LEU A 10 -2.205 10.595 1.750 1.00 21.02 H new ATOM 0 HA LEU A 10 -2.341 12.971 3.471 1.00 34.15 H new ATOM 0 HB2 LEU A 10 -3.671 12.314 0.815 1.00 22.24 H new ATOM 0 HB3 LEU A 10 -3.714 13.863 1.634 1.00 22.24 H new ATOM 0 HG LEU A 10 -1.264 12.537 0.446 1.00 72.40 H new ATOM 0 HD11 LEU A 10 -1.334 14.408 -1.157 1.00 51.43 H new ATOM 0 HD12 LEU A 10 -2.801 13.404 -1.241 1.00 51.43 H new ATOM 0 HD13 LEU A 10 -2.846 14.979 -0.412 1.00 51.43 H new ATOM 0 HD21 LEU A 10 -0.107 14.650 0.944 1.00 31.32 H new ATOM 0 HD22 LEU A 10 -1.559 15.237 1.790 1.00 31.32 H new ATOM 0 HD23 LEU A 10 -0.668 13.831 2.421 1.00 31.32 H new ATOM 126 N SER A 11 -4.937 11.095 2.676 1.00 13.24 N ATOM 127 CA SER A 11 -6.271 10.685 3.065 1.00 50.02 C ATOM 128 C SER A 11 -6.770 9.730 2.006 1.00 32.52 C ATOM 129 O SER A 11 -6.315 9.811 0.850 1.00 65.23 O ATOM 130 CB SER A 11 -7.197 11.922 3.162 1.00 22.53 C ATOM 131 OG SER A 11 -8.530 11.561 3.489 1.00 64.35 O ATOM 0 H SER A 11 -4.644 10.724 1.772 1.00 13.24 H new ATOM 0 HA SER A 11 -6.263 10.201 4.041 1.00 50.02 H new ATOM 0 HB2 SER A 11 -6.811 12.606 3.917 1.00 22.53 H new ATOM 0 HB3 SER A 11 -7.188 12.457 2.213 1.00 22.53 H new ATOM 0 HG SER A 11 -9.084 12.368 3.543 1.00 64.35 H new ATOM 137 N VAL A 12 -7.666 8.826 2.351 1.00 51.40 N ATOM 138 CA VAL A 12 -8.104 7.868 1.376 1.00 11.12 C ATOM 139 C VAL A 12 -9.525 8.197 0.921 1.00 10.13 C ATOM 140 O VAL A 12 -10.250 8.937 1.592 1.00 23.01 O ATOM 141 CB VAL A 12 -8.006 6.380 1.879 1.00 51.44 C ATOM 142 CG1 VAL A 12 -6.822 6.168 2.797 1.00 34.11 C ATOM 143 CG2 VAL A 12 -9.286 5.836 2.478 1.00 31.30 C ATOM 0 H VAL A 12 -8.091 8.741 3.275 1.00 51.40 H new ATOM 0 HA VAL A 12 -7.423 7.944 0.528 1.00 11.12 H new ATOM 0 HB VAL A 12 -7.841 5.791 0.977 1.00 51.44 H new ATOM 0 HG11 VAL A 12 -6.794 5.127 3.120 1.00 34.11 H new ATOM 0 HG12 VAL A 12 -5.901 6.408 2.265 1.00 34.11 H new ATOM 0 HG13 VAL A 12 -6.917 6.816 3.669 1.00 34.11 H new ATOM 0 HG21 VAL A 12 -9.129 4.806 2.798 1.00 31.30 H new ATOM 0 HG22 VAL A 12 -9.573 6.443 3.337 1.00 31.30 H new ATOM 0 HG23 VAL A 12 -10.079 5.867 1.731 1.00 31.30 H new ATOM 153 N THR A 13 -9.896 7.678 -0.203 1.00 21.24 N ATOM 154 CA THR A 13 -11.226 7.867 -0.752 1.00 52.14 C ATOM 155 C THR A 13 -12.013 6.561 -0.586 1.00 61.03 C ATOM 156 O THR A 13 -11.476 5.604 0.009 1.00 72.52 O ATOM 157 CB THR A 13 -11.185 8.350 -2.245 1.00 24.34 C ATOM 158 OG1 THR A 13 -12.511 8.597 -2.756 1.00 54.15 O ATOM 159 CG2 THR A 13 -10.504 7.346 -3.128 1.00 45.03 C ATOM 0 H THR A 13 -9.287 7.101 -0.784 1.00 21.24 H new ATOM 0 HA THR A 13 -11.732 8.662 -0.204 1.00 52.14 H new ATOM 0 HB THR A 13 -10.617 9.280 -2.255 1.00 24.34 H new ATOM 0 HG1 THR A 13 -12.452 8.898 -3.687 1.00 54.15 H new ATOM 0 HG21 THR A 13 -10.493 7.712 -4.155 1.00 45.03 H new ATOM 0 HG22 THR A 13 -9.480 7.196 -2.786 1.00 45.03 H new ATOM 0 HG23 THR A 13 -11.043 6.400 -3.086 1.00 45.03 H new ATOM 167 N GLN A 14 -13.286 6.543 -1.033 1.00 31.21 N ATOM 168 CA GLN A 14 -14.163 5.354 -0.977 1.00 23.51 C ATOM 169 C GLN A 14 -13.370 4.107 -1.391 1.00 13.10 C ATOM 170 O GLN A 14 -13.270 3.140 -0.632 1.00 75.30 O ATOM 171 CB GLN A 14 -15.357 5.553 -1.910 1.00 3.34 C ATOM 172 CG GLN A 14 -16.373 4.430 -1.863 1.00 73.52 C ATOM 173 CD GLN A 14 -17.505 4.634 -2.839 1.00 43.01 C ATOM 174 OE1 GLN A 14 -17.441 4.188 -3.989 1.00 33.54 O ATOM 175 NE2 GLN A 14 -18.540 5.314 -2.410 1.00 0.13 N ATOM 0 H GLN A 14 -13.738 7.359 -1.446 1.00 31.21 H new ATOM 0 HA GLN A 14 -14.527 5.219 0.041 1.00 23.51 H new ATOM 0 HB2 GLN A 14 -15.853 6.489 -1.653 1.00 3.34 H new ATOM 0 HB3 GLN A 14 -14.992 5.656 -2.932 1.00 3.34 H new ATOM 0 HG2 GLN A 14 -15.876 3.485 -2.081 1.00 73.52 H new ATOM 0 HG3 GLN A 14 -16.777 4.352 -0.854 1.00 73.52 H new ATOM 0 HE21 GLN A 14 -18.557 5.667 -1.453 1.00 0.13 H new ATOM 0 HE22 GLN A 14 -19.328 5.490 -3.033 1.00 0.13 H new ATOM 184 N LYS A 15 -12.809 4.141 -2.584 1.00 33.33 N ATOM 185 CA LYS A 15 -11.891 3.130 -3.002 1.00 50.35 C ATOM 186 C LYS A 15 -10.836 3.777 -3.897 1.00 72.52 C ATOM 187 O LYS A 15 -11.099 4.022 -5.071 1.00 22.44 O ATOM 188 CB LYS A 15 -12.558 1.973 -3.742 1.00 32.23 C ATOM 189 CG LYS A 15 -11.578 0.832 -3.975 1.00 74.41 C ATOM 190 CD LYS A 15 -12.158 -0.311 -4.793 1.00 70.15 C ATOM 191 CE LYS A 15 -12.446 0.117 -6.219 1.00 51.43 C ATOM 192 NZ LYS A 15 -12.948 -0.996 -7.042 1.00 70.14 N ATOM 0 H LYS A 15 -12.983 4.869 -3.277 1.00 33.33 H new ATOM 0 HA LYS A 15 -11.443 2.700 -2.106 1.00 50.35 H new ATOM 0 HB2 LYS A 15 -13.410 1.612 -3.166 1.00 32.23 H new ATOM 0 HB3 LYS A 15 -12.945 2.324 -4.698 1.00 32.23 H new ATOM 0 HG2 LYS A 15 -10.695 1.220 -4.483 1.00 74.41 H new ATOM 0 HG3 LYS A 15 -11.247 0.446 -3.011 1.00 74.41 H new ATOM 0 HD2 LYS A 15 -11.460 -1.148 -4.797 1.00 70.15 H new ATOM 0 HD3 LYS A 15 -13.077 -0.665 -4.325 1.00 70.15 H new ATOM 0 HE2 LYS A 15 -13.180 0.923 -6.214 1.00 51.43 H new ATOM 0 HE3 LYS A 15 -11.537 0.517 -6.667 1.00 51.43 H new ATOM 0 HZ1 LYS A 15 -13.131 -0.658 -8.008 1.00 70.14 H new ATOM 0 HZ2 LYS A 15 -12.238 -1.755 -7.070 1.00 70.14 H new ATOM 0 HZ3 LYS A 15 -13.830 -1.362 -6.630 1.00 70.14 H new ATOM 206 N PRO A 16 -9.658 4.120 -3.327 1.00 32.21 N ATOM 207 CA PRO A 16 -8.541 4.776 -4.035 1.00 51.42 C ATOM 208 C PRO A 16 -8.270 4.287 -5.463 1.00 5.04 C ATOM 209 O PRO A 16 -8.568 4.984 -6.445 1.00 51.30 O ATOM 210 CB PRO A 16 -7.341 4.467 -3.137 1.00 41.11 C ATOM 211 CG PRO A 16 -7.876 3.655 -2.003 1.00 61.05 C ATOM 212 CD PRO A 16 -9.304 3.938 -1.918 1.00 62.35 C ATOM 0 HA PRO A 16 -8.765 5.833 -4.183 1.00 51.42 H new ATOM 0 HB2 PRO A 16 -6.575 3.917 -3.684 1.00 41.11 H new ATOM 0 HB3 PRO A 16 -6.877 5.385 -2.775 1.00 41.11 H new ATOM 0 HG2 PRO A 16 -7.702 2.592 -2.173 1.00 61.05 H new ATOM 0 HG3 PRO A 16 -7.374 3.915 -1.071 1.00 61.05 H new ATOM 0 HD2 PRO A 16 -9.857 3.118 -1.460 1.00 62.35 H new ATOM 0 HD3 PRO A 16 -9.509 4.830 -1.326 1.00 62.35 H new ATOM 220 N ILE A 17 -7.718 3.113 -5.573 1.00 20.43 N ATOM 221 CA ILE A 17 -7.356 2.541 -6.843 1.00 61.43 C ATOM 222 C ILE A 17 -7.646 1.069 -6.773 1.00 21.30 C ATOM 223 O ILE A 17 -7.764 0.526 -5.671 1.00 44.21 O ATOM 224 CB ILE A 17 -5.815 2.738 -7.217 1.00 22.32 C ATOM 225 CG1 ILE A 17 -4.827 1.969 -6.276 1.00 55.02 C ATOM 226 CG2 ILE A 17 -5.432 4.212 -7.317 1.00 71.41 C ATOM 227 CD1 ILE A 17 -4.814 2.398 -4.818 1.00 70.52 C ATOM 0 H ILE A 17 -7.503 2.516 -4.774 1.00 20.43 H new ATOM 0 HA ILE A 17 -7.933 3.051 -7.615 1.00 61.43 H new ATOM 0 HB ILE A 17 -5.709 2.287 -8.204 1.00 22.32 H new ATOM 0 HG12 ILE A 17 -5.071 0.907 -6.318 1.00 55.02 H new ATOM 0 HG13 ILE A 17 -3.819 2.080 -6.674 1.00 55.02 H new ATOM 0 HG21 ILE A 17 -4.376 4.297 -7.573 1.00 71.41 H new ATOM 0 HG22 ILE A 17 -6.032 4.692 -8.090 1.00 71.41 H new ATOM 0 HG23 ILE A 17 -5.614 4.701 -6.360 1.00 71.41 H new ATOM 0 HD11 ILE A 17 -4.092 1.795 -4.268 1.00 70.52 H new ATOM 0 HD12 ILE A 17 -4.534 3.449 -4.751 1.00 70.52 H new ATOM 0 HD13 ILE A 17 -5.806 2.258 -4.389 1.00 70.52 H new ATOM 239 N PRO A 18 -7.822 0.403 -7.911 1.00 72.34 N ATOM 240 CA PRO A 18 -7.984 -1.033 -7.932 1.00 4.01 C ATOM 241 C PRO A 18 -6.719 -1.726 -7.406 1.00 32.15 C ATOM 242 O PRO A 18 -5.596 -1.439 -7.847 1.00 41.31 O ATOM 243 CB PRO A 18 -8.214 -1.366 -9.404 1.00 2.24 C ATOM 244 CG PRO A 18 -7.720 -0.178 -10.156 1.00 21.51 C ATOM 245 CD PRO A 18 -7.918 0.994 -9.256 1.00 63.14 C ATOM 0 HA PRO A 18 -8.804 -1.371 -7.298 1.00 4.01 H new ATOM 0 HB2 PRO A 18 -7.673 -2.267 -9.693 1.00 2.24 H new ATOM 0 HB3 PRO A 18 -9.269 -1.549 -9.606 1.00 2.24 H new ATOM 0 HG2 PRO A 18 -6.669 -0.293 -10.420 1.00 21.51 H new ATOM 0 HG3 PRO A 18 -8.270 -0.051 -11.088 1.00 21.51 H new ATOM 0 HD2 PRO A 18 -7.157 1.758 -9.416 1.00 63.14 H new ATOM 0 HD3 PRO A 18 -8.885 1.469 -9.419 1.00 63.14 H new ATOM 253 N GLY A 19 -6.906 -2.641 -6.497 1.00 31.41 N ATOM 254 CA GLY A 19 -5.802 -3.302 -5.819 1.00 20.42 C ATOM 255 C GLY A 19 -5.029 -4.287 -6.666 1.00 62.43 C ATOM 256 O GLY A 19 -4.139 -4.963 -6.185 1.00 50.43 O ATOM 0 H GLY A 19 -7.828 -2.958 -6.197 1.00 31.41 H new ATOM 0 HA2 GLY A 19 -5.113 -2.541 -5.453 1.00 20.42 H new ATOM 0 HA3 GLY A 19 -6.192 -3.825 -4.946 1.00 20.42 H new ATOM 260 N TYR A 20 -5.393 -4.406 -7.880 1.00 64.14 N ATOM 261 CA TYR A 20 -4.720 -5.282 -8.765 1.00 24.24 C ATOM 262 C TYR A 20 -3.685 -4.555 -9.638 1.00 21.53 C ATOM 263 O TYR A 20 -2.961 -5.194 -10.407 1.00 11.44 O ATOM 264 CB TYR A 20 -5.723 -6.058 -9.590 1.00 3.41 C ATOM 265 CG TYR A 20 -6.602 -6.951 -8.752 1.00 73.33 C ATOM 266 CD1 TYR A 20 -6.193 -8.232 -8.420 1.00 30.15 C ATOM 267 CD2 TYR A 20 -7.831 -6.514 -8.287 1.00 4.14 C ATOM 268 CE1 TYR A 20 -6.984 -9.055 -7.649 1.00 73.33 C ATOM 269 CE2 TYR A 20 -8.626 -7.327 -7.512 1.00 75.25 C ATOM 270 CZ TYR A 20 -8.199 -8.598 -7.197 1.00 41.52 C ATOM 271 OH TYR A 20 -8.991 -9.413 -6.426 1.00 61.34 O ATOM 0 H TYR A 20 -6.172 -3.897 -8.297 1.00 64.14 H new ATOM 0 HA TYR A 20 -4.150 -5.992 -8.166 1.00 24.24 H new ATOM 0 HB2 TYR A 20 -6.348 -5.359 -10.146 1.00 3.41 H new ATOM 0 HB3 TYR A 20 -5.192 -6.664 -10.324 1.00 3.41 H new ATOM 0 HD1 TYR A 20 -5.237 -8.592 -8.772 1.00 30.15 H new ATOM 0 HD2 TYR A 20 -8.171 -5.520 -8.536 1.00 4.14 H new ATOM 0 HE1 TYR A 20 -6.652 -10.052 -7.401 1.00 73.33 H new ATOM 0 HE2 TYR A 20 -9.580 -6.970 -7.153 1.00 75.25 H new ATOM 0 HH TYR A 20 -9.815 -8.939 -6.188 1.00 61.34 H new ATOM 281 N ILE A 21 -3.600 -3.224 -9.521 1.00 54.13 N ATOM 282 CA ILE A 21 -2.583 -2.462 -10.280 1.00 31.55 C ATOM 283 C ILE A 21 -1.437 -2.048 -9.364 1.00 52.21 C ATOM 284 O ILE A 21 -0.538 -1.308 -9.758 1.00 3.52 O ATOM 285 CB ILE A 21 -3.147 -1.189 -10.974 1.00 3.22 C ATOM 286 CG1 ILE A 21 -3.659 -0.172 -9.939 1.00 32.22 C ATOM 287 CG2 ILE A 21 -4.239 -1.563 -11.965 1.00 43.45 C ATOM 288 CD1 ILE A 21 -4.131 1.138 -10.534 1.00 71.32 C ATOM 0 H ILE A 21 -4.204 -2.658 -8.925 1.00 54.13 H new ATOM 0 HA ILE A 21 -2.234 -3.136 -11.062 1.00 31.55 H new ATOM 0 HB ILE A 21 -2.336 -0.714 -11.525 1.00 3.22 H new ATOM 0 HG12 ILE A 21 -4.481 -0.621 -9.381 1.00 32.22 H new ATOM 0 HG13 ILE A 21 -2.863 0.033 -9.224 1.00 32.22 H new ATOM 0 HG21 ILE A 21 -4.623 -0.661 -12.441 1.00 43.45 H new ATOM 0 HG22 ILE A 21 -3.829 -2.228 -12.725 1.00 43.45 H new ATOM 0 HG23 ILE A 21 -5.049 -2.068 -11.440 1.00 43.45 H new ATOM 0 HD11 ILE A 21 -4.475 1.797 -9.737 1.00 71.32 H new ATOM 0 HD12 ILE A 21 -3.308 1.613 -11.067 1.00 71.32 H new ATOM 0 HD13 ILE A 21 -4.951 0.948 -11.227 1.00 71.32 H new ATOM 300 N VAL A 22 -1.477 -2.527 -8.156 1.00 30.43 N ATOM 301 CA VAL A 22 -0.466 -2.218 -7.184 1.00 32.02 C ATOM 302 C VAL A 22 0.661 -3.248 -7.199 1.00 54.12 C ATOM 303 O VAL A 22 0.431 -4.439 -7.451 1.00 55.54 O ATOM 304 CB VAL A 22 -1.073 -2.001 -5.774 1.00 22.15 C ATOM 305 CG1 VAL A 22 -1.912 -3.160 -5.344 1.00 63.52 C ATOM 306 CG2 VAL A 22 -0.007 -1.716 -4.759 1.00 24.24 C ATOM 0 H VAL A 22 -2.213 -3.145 -7.814 1.00 30.43 H new ATOM 0 HA VAL A 22 -0.013 -1.268 -7.466 1.00 32.02 H new ATOM 0 HB VAL A 22 -1.723 -1.129 -5.841 1.00 22.15 H new ATOM 0 HG11 VAL A 22 -2.318 -2.967 -4.351 1.00 63.52 H new ATOM 0 HG12 VAL A 22 -2.731 -3.298 -6.050 1.00 63.52 H new ATOM 0 HG13 VAL A 22 -1.300 -4.062 -5.317 1.00 63.52 H new ATOM 0 HG21 VAL A 22 -0.466 -1.569 -3.781 1.00 24.24 H new ATOM 0 HG22 VAL A 22 0.685 -2.557 -4.712 1.00 24.24 H new ATOM 0 HG23 VAL A 22 0.536 -0.815 -5.045 1.00 24.24 H new ATOM 316 N ARG A 23 1.878 -2.769 -6.987 1.00 24.03 N ATOM 317 CA ARG A 23 3.059 -3.592 -7.004 1.00 54.11 C ATOM 318 C ARG A 23 3.438 -3.905 -5.551 1.00 13.23 C ATOM 319 O ARG A 23 3.529 -5.067 -5.158 1.00 31.10 O ATOM 320 CB ARG A 23 4.214 -2.790 -7.661 1.00 13.42 C ATOM 321 CG ARG A 23 5.279 -3.594 -8.440 1.00 3.43 C ATOM 322 CD ARG A 23 6.114 -4.561 -7.591 1.00 64.30 C ATOM 323 NE ARG A 23 5.344 -5.695 -7.065 1.00 42.43 N ATOM 324 CZ ARG A 23 5.395 -6.945 -7.526 1.00 65.52 C ATOM 325 NH1 ARG A 23 6.172 -7.256 -8.562 1.00 31.01 N ATOM 326 NH2 ARG A 23 4.659 -7.884 -6.949 1.00 13.21 N ATOM 0 H ARG A 23 2.066 -1.785 -6.797 1.00 24.03 H new ATOM 0 HA ARG A 23 2.881 -4.512 -7.561 1.00 54.11 H new ATOM 0 HB2 ARG A 23 3.774 -2.062 -8.343 1.00 13.42 H new ATOM 0 HB3 ARG A 23 4.722 -2.227 -6.878 1.00 13.42 H new ATOM 0 HG2 ARG A 23 4.780 -4.162 -9.225 1.00 3.43 H new ATOM 0 HG3 ARG A 23 5.953 -2.893 -8.933 1.00 3.43 H new ATOM 0 HD2 ARG A 23 6.939 -4.941 -8.193 1.00 64.30 H new ATOM 0 HD3 ARG A 23 6.554 -4.013 -6.758 1.00 64.30 H new ATOM 0 HE ARG A 23 4.718 -5.511 -6.281 1.00 42.43 H new ATOM 0 HH11 ARG A 23 6.736 -6.535 -9.011 1.00 31.01 H new ATOM 0 HH12 ARG A 23 6.203 -8.216 -8.906 1.00 31.01 H new ATOM 0 HH21 ARG A 23 4.059 -7.648 -6.158 1.00 13.21 H new ATOM 0 HH22 ARG A 23 4.692 -8.843 -7.296 1.00 13.21 H new ATOM 340 N ASN A 24 3.634 -2.856 -4.765 1.00 53.54 N ATOM 341 CA ASN A 24 4.066 -2.982 -3.366 1.00 4.11 C ATOM 342 C ASN A 24 3.219 -2.075 -2.515 1.00 34.33 C ATOM 343 O ASN A 24 2.537 -1.205 -3.037 1.00 71.43 O ATOM 344 CB ASN A 24 5.557 -2.583 -3.183 1.00 24.14 C ATOM 345 CG ASN A 24 6.551 -3.456 -3.938 1.00 31.25 C ATOM 346 OD1 ASN A 24 6.318 -4.641 -4.171 1.00 23.41 O ATOM 347 ND2 ASN A 24 7.666 -2.880 -4.314 1.00 63.43 N ATOM 0 H ASN A 24 3.500 -1.892 -5.071 1.00 53.54 H new ATOM 0 HA ASN A 24 3.953 -4.025 -3.070 1.00 4.11 H new ATOM 0 HB2 ASN A 24 5.684 -1.550 -3.506 1.00 24.14 H new ATOM 0 HB3 ASN A 24 5.799 -2.617 -2.121 1.00 24.14 H new ATOM 0 HD21 ASN A 24 8.373 -3.417 -4.816 1.00 63.43 H new ATOM 0 HD22 ASN A 24 7.827 -1.895 -4.104 1.00 63.43 H new ATOM 354 N PHE A 25 3.260 -2.251 -1.225 1.00 13.22 N ATOM 355 CA PHE A 25 2.472 -1.435 -0.331 1.00 24.51 C ATOM 356 C PHE A 25 3.252 -1.166 0.942 1.00 30.41 C ATOM 357 O PHE A 25 4.216 -1.868 1.236 1.00 11.41 O ATOM 358 CB PHE A 25 1.156 -2.148 0.017 1.00 15.12 C ATOM 359 CG PHE A 25 1.341 -3.457 0.766 1.00 45.31 C ATOM 360 CD1 PHE A 25 1.664 -4.618 0.084 1.00 63.53 C ATOM 361 CD2 PHE A 25 1.196 -3.519 2.145 1.00 33.14 C ATOM 362 CE1 PHE A 25 1.843 -5.807 0.751 1.00 35.33 C ATOM 363 CE2 PHE A 25 1.374 -4.710 2.820 1.00 64.51 C ATOM 364 CZ PHE A 25 1.697 -5.856 2.121 1.00 1.30 C ATOM 0 H PHE A 25 3.833 -2.956 -0.762 1.00 13.22 H new ATOM 0 HA PHE A 25 2.246 -0.491 -0.826 1.00 24.51 H new ATOM 0 HB2 PHE A 25 0.541 -1.480 0.620 1.00 15.12 H new ATOM 0 HB3 PHE A 25 0.606 -2.343 -0.904 1.00 15.12 H new ATOM 0 HD1 PHE A 25 1.777 -4.589 -0.990 1.00 63.53 H new ATOM 0 HD2 PHE A 25 0.941 -2.626 2.696 1.00 33.14 H new ATOM 0 HE1 PHE A 25 2.098 -6.702 0.202 1.00 35.33 H new ATOM 0 HE2 PHE A 25 1.261 -4.745 3.893 1.00 64.51 H new ATOM 0 HZ PHE A 25 1.835 -6.789 2.647 1.00 1.30 H new ATOM 374 N HIS A 26 2.855 -0.153 1.678 1.00 32.21 N ATOM 375 CA HIS A 26 3.465 0.140 2.969 1.00 73.21 C ATOM 376 C HIS A 26 2.407 0.499 3.971 1.00 41.05 C ATOM 377 O HIS A 26 1.618 1.426 3.741 1.00 74.13 O ATOM 378 CB HIS A 26 4.499 1.290 2.905 1.00 51.32 C ATOM 379 CG HIS A 26 5.729 1.012 2.106 1.00 23.54 C ATOM 380 ND1 HIS A 26 6.120 1.780 1.035 1.00 63.32 N ATOM 381 CD2 HIS A 26 6.687 0.067 2.250 1.00 73.52 C ATOM 382 CE1 HIS A 26 7.246 1.319 0.555 1.00 11.13 C ATOM 383 NE2 HIS A 26 7.613 0.284 1.271 1.00 42.52 N ATOM 0 H HIS A 26 2.109 0.489 1.409 1.00 32.21 H new ATOM 0 HA HIS A 26 3.993 -0.765 3.270 1.00 73.21 H new ATOM 0 HB2 HIS A 26 4.010 2.171 2.490 1.00 51.32 H new ATOM 0 HB3 HIS A 26 4.798 1.542 3.922 1.00 51.32 H new ATOM 0 HD2 HIS A 26 6.714 -0.712 2.998 1.00 73.52 H new ATOM 0 HE1 HIS A 26 7.784 1.723 -0.290 1.00 11.13 H new ATOM 0 HE2 HIS A 26 8.456 -0.270 1.121 1.00 42.52 H new ATOM 392 N TYR A 27 2.358 -0.237 5.063 1.00 44.04 N ATOM 393 CA TYR A 27 1.461 0.087 6.141 1.00 55.25 C ATOM 394 C TYR A 27 1.988 1.254 6.918 1.00 71.44 C ATOM 395 O TYR A 27 2.895 1.102 7.761 1.00 2.52 O ATOM 396 CB TYR A 27 1.236 -1.077 7.099 1.00 11.11 C ATOM 397 CG TYR A 27 0.319 -2.138 6.590 1.00 22.13 C ATOM 398 CD1 TYR A 27 -0.976 -1.814 6.231 1.00 34.31 C ATOM 399 CD2 TYR A 27 0.722 -3.457 6.485 1.00 64.30 C ATOM 400 CE1 TYR A 27 -1.843 -2.755 5.785 1.00 30.42 C ATOM 401 CE2 TYR A 27 -0.154 -4.420 6.043 1.00 51.13 C ATOM 402 CZ TYR A 27 -1.439 -4.061 5.692 1.00 74.12 C ATOM 403 OH TYR A 27 -2.324 -5.015 5.271 1.00 30.12 O ATOM 0 H TYR A 27 2.933 -1.065 5.222 1.00 44.04 H new ATOM 0 HA TYR A 27 0.503 0.330 5.680 1.00 55.25 H new ATOM 0 HB2 TYR A 27 2.200 -1.530 7.331 1.00 11.11 H new ATOM 0 HB3 TYR A 27 0.834 -0.687 8.034 1.00 11.11 H new ATOM 0 HD1 TYR A 27 -1.304 -0.788 6.308 1.00 34.31 H new ATOM 0 HD2 TYR A 27 1.732 -3.732 6.752 1.00 64.30 H new ATOM 0 HE1 TYR A 27 -2.848 -2.477 5.504 1.00 30.42 H new ATOM 0 HE2 TYR A 27 0.162 -5.450 5.971 1.00 51.13 H new ATOM 0 HH TYR A 27 -3.233 -4.756 5.531 1.00 30.12 H new ATOM 413 N LEU A 28 1.490 2.404 6.626 1.00 30.34 N ATOM 414 CA LEU A 28 1.884 3.550 7.344 1.00 11.23 C ATOM 415 C LEU A 28 0.905 3.849 8.405 1.00 72.44 C ATOM 416 O LEU A 28 -0.299 3.824 8.198 1.00 25.31 O ATOM 417 CB LEU A 28 2.126 4.754 6.459 1.00 21.40 C ATOM 418 CG LEU A 28 3.294 4.642 5.493 1.00 70.41 C ATOM 419 CD1 LEU A 28 3.446 5.928 4.742 1.00 61.14 C ATOM 420 CD2 LEU A 28 4.579 4.320 6.244 1.00 71.11 C ATOM 0 H LEU A 28 0.805 2.570 5.889 1.00 30.34 H new ATOM 0 HA LEU A 28 2.846 3.323 7.804 1.00 11.23 H new ATOM 0 HB2 LEU A 28 1.220 4.946 5.884 1.00 21.40 H new ATOM 0 HB3 LEU A 28 2.289 5.623 7.097 1.00 21.40 H new ATOM 0 HG LEU A 28 3.096 3.833 4.790 1.00 70.41 H new ATOM 0 HD11 LEU A 28 4.284 5.848 4.049 1.00 61.14 H new ATOM 0 HD12 LEU A 28 2.532 6.134 4.184 1.00 61.14 H new ATOM 0 HD13 LEU A 28 3.633 6.740 5.445 1.00 61.14 H new ATOM 0 HD21 LEU A 28 5.405 4.244 5.536 1.00 71.11 H new ATOM 0 HD22 LEU A 28 4.789 5.113 6.962 1.00 71.11 H new ATOM 0 HD23 LEU A 28 4.465 3.373 6.772 1.00 71.11 H new ATOM 432 N LEU A 29 1.410 4.115 9.524 1.00 14.43 N ATOM 433 CA LEU A 29 0.615 4.379 10.671 1.00 10.12 C ATOM 434 C LEU A 29 1.061 5.694 11.208 1.00 42.31 C ATOM 435 O LEU A 29 1.958 6.303 10.633 1.00 70.24 O ATOM 436 CB LEU A 29 0.822 3.271 11.712 1.00 53.30 C ATOM 437 CG LEU A 29 0.481 1.841 11.269 1.00 5.43 C ATOM 438 CD1 LEU A 29 0.777 0.855 12.383 1.00 1.15 C ATOM 439 CD2 LEU A 29 -0.975 1.732 10.836 1.00 13.44 C ATOM 0 H LEU A 29 2.415 4.161 9.694 1.00 14.43 H new ATOM 0 HA LEU A 29 -0.446 4.405 10.424 1.00 10.12 H new ATOM 0 HB2 LEU A 29 1.865 3.290 12.028 1.00 53.30 H new ATOM 0 HB3 LEU A 29 0.219 3.509 12.588 1.00 53.30 H new ATOM 0 HG LEU A 29 1.107 1.597 10.411 1.00 5.43 H new ATOM 0 HD11 LEU A 29 0.529 -0.153 12.052 1.00 1.15 H new ATOM 0 HD12 LEU A 29 1.835 0.903 12.640 1.00 1.15 H new ATOM 0 HD13 LEU A 29 0.179 1.106 13.259 1.00 1.15 H new ATOM 0 HD21 LEU A 29 -1.187 0.708 10.528 1.00 13.44 H new ATOM 0 HD22 LEU A 29 -1.624 2.002 11.669 1.00 13.44 H new ATOM 0 HD23 LEU A 29 -1.158 2.408 10.000 1.00 13.44 H new ATOM 451 N ILE A 30 0.489 6.135 12.287 1.00 21.44 N ATOM 452 CA ILE A 30 0.902 7.402 12.872 1.00 1.50 C ATOM 453 C ILE A 30 2.363 7.308 13.339 1.00 31.13 C ATOM 454 O ILE A 30 3.142 8.242 13.167 1.00 22.20 O ATOM 455 CB ILE A 30 -0.015 7.834 14.042 1.00 14.14 C ATOM 456 CG1 ILE A 30 -1.469 7.969 13.553 1.00 4.14 C ATOM 457 CG2 ILE A 30 0.482 9.150 14.626 1.00 15.52 C ATOM 458 CD1 ILE A 30 -2.463 8.340 14.638 1.00 64.23 C ATOM 0 H ILE A 30 -0.258 5.652 12.786 1.00 21.44 H new ATOM 0 HA ILE A 30 0.815 8.167 12.101 1.00 1.50 H new ATOM 0 HB ILE A 30 0.014 7.073 14.822 1.00 14.14 H new ATOM 0 HG12 ILE A 30 -1.507 8.725 12.768 1.00 4.14 H new ATOM 0 HG13 ILE A 30 -1.777 7.026 13.102 1.00 4.14 H new ATOM 0 HG21 ILE A 30 -0.166 9.451 15.449 1.00 15.52 H new ATOM 0 HG22 ILE A 30 1.500 9.023 14.994 1.00 15.52 H new ATOM 0 HG23 ILE A 30 0.468 9.919 13.854 1.00 15.52 H new ATOM 0 HD11 ILE A 30 -3.461 8.414 14.207 1.00 64.23 H new ATOM 0 HD12 ILE A 30 -2.458 7.574 15.413 1.00 64.23 H new ATOM 0 HD13 ILE A 30 -2.184 9.299 15.074 1.00 64.23 H new ATOM 470 N LYS A 31 2.717 6.155 13.869 1.00 5.14 N ATOM 471 CA LYS A 31 4.060 5.869 14.339 1.00 11.34 C ATOM 472 C LYS A 31 5.141 5.976 13.259 1.00 3.43 C ATOM 473 O LYS A 31 6.268 6.351 13.547 1.00 1.53 O ATOM 474 CB LYS A 31 4.104 4.515 14.988 1.00 31.15 C ATOM 475 CG LYS A 31 3.621 3.358 14.144 1.00 42.13 C ATOM 476 CD LYS A 31 3.789 2.088 14.918 1.00 62.42 C ATOM 477 CE LYS A 31 5.262 1.771 15.118 1.00 2.32 C ATOM 478 NZ LYS A 31 5.900 1.241 13.894 1.00 32.25 N ATOM 0 H LYS A 31 2.069 5.376 13.988 1.00 5.14 H new ATOM 0 HA LYS A 31 4.293 6.645 15.069 1.00 11.34 H new ATOM 0 HB2 LYS A 31 5.131 4.313 15.292 1.00 31.15 H new ATOM 0 HB3 LYS A 31 3.504 4.551 15.897 1.00 31.15 H new ATOM 0 HG2 LYS A 31 2.574 3.499 13.875 1.00 42.13 H new ATOM 0 HG3 LYS A 31 4.186 3.309 13.213 1.00 42.13 H new ATOM 0 HD2 LYS A 31 3.297 2.179 15.886 1.00 62.42 H new ATOM 0 HD3 LYS A 31 3.304 1.267 14.389 1.00 62.42 H new ATOM 0 HE2 LYS A 31 5.785 2.674 15.434 1.00 2.32 H new ATOM 0 HE3 LYS A 31 5.367 1.043 15.923 1.00 2.32 H new ATOM 0 HZ1 LYS A 31 6.897 1.536 13.867 1.00 32.25 H new ATOM 0 HZ2 LYS A 31 5.846 0.202 13.896 1.00 32.25 H new ATOM 0 HZ3 LYS A 31 5.406 1.611 13.057 1.00 32.25 H new ATOM 492 N ASP A 32 4.799 5.667 12.021 1.00 53.52 N ATOM 493 CA ASP A 32 5.795 5.703 10.932 1.00 1.04 C ATOM 494 C ASP A 32 5.500 6.811 9.960 1.00 33.45 C ATOM 495 O ASP A 32 6.277 7.071 9.041 1.00 71.24 O ATOM 496 CB ASP A 32 5.845 4.367 10.168 1.00 31.24 C ATOM 497 CG ASP A 32 6.289 3.207 11.013 1.00 72.25 C ATOM 498 OD1 ASP A 32 7.515 2.989 11.159 1.00 13.32 O ATOM 499 OD2 ASP A 32 5.426 2.492 11.557 1.00 71.21 O ATOM 0 H ASP A 32 3.860 5.391 11.734 1.00 53.52 H new ATOM 0 HA ASP A 32 6.763 5.882 11.400 1.00 1.04 H new ATOM 0 HB2 ASP A 32 4.856 4.153 9.762 1.00 31.24 H new ATOM 0 HB3 ASP A 32 6.522 4.468 9.320 1.00 31.24 H new ATOM 504 N GLY A 33 4.392 7.466 10.164 1.00 5.34 N ATOM 505 CA GLY A 33 3.956 8.467 9.261 1.00 22.13 C ATOM 506 C GLY A 33 3.874 9.814 9.891 1.00 23.11 C ATOM 507 O GLY A 33 4.837 10.310 10.461 1.00 25.33 O ATOM 0 H GLY A 33 3.774 7.314 10.962 1.00 5.34 H new ATOM 0 HA2 GLY A 33 4.640 8.508 8.413 1.00 22.13 H new ATOM 0 HA3 GLY A 33 2.977 8.194 8.868 1.00 22.13 H new ATOM 511 N CYS A 34 2.721 10.399 9.804 1.00 5.01 N ATOM 512 CA CYS A 34 2.501 11.714 10.336 1.00 23.42 C ATOM 513 C CYS A 34 1.452 11.674 11.422 1.00 72.43 C ATOM 514 O CYS A 34 1.776 11.498 12.594 1.00 42.31 O ATOM 515 CB CYS A 34 2.174 12.716 9.211 1.00 73.14 C ATOM 516 SG CYS A 34 3.509 12.866 7.955 1.00 65.04 S ATOM 0 H CYS A 34 1.902 9.981 9.362 1.00 5.01 H new ATOM 0 HA CYS A 34 3.420 12.071 10.801 1.00 23.42 H new ATOM 0 HB2 CYS A 34 1.253 12.408 8.716 1.00 73.14 H new ATOM 0 HB3 CYS A 34 1.987 13.696 9.650 1.00 73.14 H new ATOM 521 N ARG A 35 0.224 11.785 11.042 1.00 22.12 N ATOM 522 CA ARG A 35 -0.880 11.671 11.982 1.00 41.11 C ATOM 523 C ARG A 35 -2.047 10.948 11.291 1.00 32.40 C ATOM 524 O ARG A 35 -3.181 10.934 11.765 1.00 51.44 O ATOM 525 CB ARG A 35 -1.296 13.066 12.470 1.00 53.21 C ATOM 526 CG ARG A 35 -2.284 13.065 13.633 1.00 42.32 C ATOM 527 CD ARG A 35 -2.641 14.471 14.056 1.00 2.24 C ATOM 528 NE ARG A 35 -1.459 15.235 14.450 1.00 41.42 N ATOM 529 CZ ARG A 35 -1.453 16.516 14.805 1.00 4.44 C ATOM 530 NH1 ARG A 35 -2.592 17.200 14.890 1.00 4.51 N ATOM 531 NH2 ARG A 35 -0.304 17.109 15.091 1.00 71.24 N ATOM 0 H ARG A 35 -0.060 11.957 10.078 1.00 22.12 H new ATOM 0 HA ARG A 35 -0.576 11.092 12.854 1.00 41.11 H new ATOM 0 HB2 ARG A 35 -0.402 13.613 12.771 1.00 53.21 H new ATOM 0 HB3 ARG A 35 -1.738 13.611 11.636 1.00 53.21 H new ATOM 0 HG2 ARG A 35 -3.188 12.530 13.343 1.00 42.32 H new ATOM 0 HG3 ARG A 35 -1.853 12.528 14.478 1.00 42.32 H new ATOM 0 HD2 ARG A 35 -3.146 14.980 13.235 1.00 2.24 H new ATOM 0 HD3 ARG A 35 -3.344 14.433 14.888 1.00 2.24 H new ATOM 0 HE ARG A 35 -0.565 14.745 14.453 1.00 41.42 H new ATOM 0 HH11 ARG A 35 -3.479 16.741 14.682 1.00 4.51 H new ATOM 0 HH12 ARG A 35 -2.578 18.183 15.163 1.00 4.51 H new ATOM 0 HH21 ARG A 35 0.568 16.583 15.038 1.00 71.24 H new ATOM 0 HH22 ARG A 35 -0.291 18.092 15.364 1.00 71.24 H new ATOM 545 N VAL A 36 -1.741 10.325 10.184 1.00 72.02 N ATOM 546 CA VAL A 36 -2.725 9.600 9.429 1.00 2.41 C ATOM 547 C VAL A 36 -2.237 8.175 9.152 1.00 15.43 C ATOM 548 O VAL A 36 -1.169 7.970 8.542 1.00 12.13 O ATOM 549 CB VAL A 36 -3.093 10.340 8.091 1.00 65.42 C ATOM 550 CG1 VAL A 36 -1.875 10.526 7.199 1.00 62.15 C ATOM 551 CG2 VAL A 36 -4.199 9.609 7.337 1.00 11.22 C ATOM 0 H VAL A 36 -0.804 10.306 9.782 1.00 72.02 H new ATOM 0 HA VAL A 36 -3.635 9.547 10.027 1.00 2.41 H new ATOM 0 HB VAL A 36 -3.463 11.328 8.366 1.00 65.42 H new ATOM 0 HG11 VAL A 36 -2.169 11.041 6.284 1.00 62.15 H new ATOM 0 HG12 VAL A 36 -1.126 11.119 7.724 1.00 62.15 H new ATOM 0 HG13 VAL A 36 -1.456 9.552 6.948 1.00 62.15 H new ATOM 0 HG21 VAL A 36 -4.429 10.147 6.417 1.00 11.22 H new ATOM 0 HG22 VAL A 36 -3.868 8.599 7.094 1.00 11.22 H new ATOM 0 HG23 VAL A 36 -5.092 9.558 7.960 1.00 11.22 H new ATOM 561 N PRO A 37 -2.949 7.180 9.655 1.00 60.52 N ATOM 562 CA PRO A 37 -2.650 5.810 9.361 1.00 31.12 C ATOM 563 C PRO A 37 -3.396 5.356 8.097 1.00 54.03 C ATOM 564 O PRO A 37 -4.613 5.559 7.963 1.00 5.03 O ATOM 565 CB PRO A 37 -3.145 5.079 10.605 1.00 42.33 C ATOM 566 CG PRO A 37 -4.288 5.906 11.116 1.00 53.22 C ATOM 567 CD PRO A 37 -4.095 7.310 10.581 1.00 20.13 C ATOM 0 HA PRO A 37 -1.596 5.622 9.156 1.00 31.12 H new ATOM 0 HB2 PRO A 37 -3.468 4.066 10.365 1.00 42.33 H new ATOM 0 HB3 PRO A 37 -2.356 4.993 11.352 1.00 42.33 H new ATOM 0 HG2 PRO A 37 -5.241 5.494 10.783 1.00 53.22 H new ATOM 0 HG3 PRO A 37 -4.305 5.908 12.206 1.00 53.22 H new ATOM 0 HD2 PRO A 37 -4.987 7.668 10.066 1.00 20.13 H new ATOM 0 HD3 PRO A 37 -3.884 8.018 11.382 1.00 20.13 H new ATOM 575 N ALA A 38 -2.669 4.757 7.190 1.00 50.22 N ATOM 576 CA ALA A 38 -3.198 4.317 5.921 1.00 73.13 C ATOM 577 C ALA A 38 -2.154 3.491 5.216 1.00 21.53 C ATOM 578 O ALA A 38 -0.958 3.652 5.463 1.00 31.52 O ATOM 579 CB ALA A 38 -3.582 5.515 5.042 1.00 71.22 C ATOM 0 H ALA A 38 -1.676 4.557 7.312 1.00 50.22 H new ATOM 0 HA ALA A 38 -4.094 3.722 6.100 1.00 73.13 H new ATOM 0 HB1 ALA A 38 -3.978 5.157 4.092 1.00 71.22 H new ATOM 0 HB2 ALA A 38 -4.341 6.111 5.550 1.00 71.22 H new ATOM 0 HB3 ALA A 38 -2.701 6.130 4.859 1.00 71.22 H new ATOM 585 N VAL A 39 -2.570 2.623 4.353 1.00 54.13 N ATOM 586 CA VAL A 39 -1.633 1.843 3.617 1.00 51.21 C ATOM 587 C VAL A 39 -1.462 2.459 2.262 1.00 35.24 C ATOM 588 O VAL A 39 -2.445 2.737 1.565 1.00 30.30 O ATOM 589 CB VAL A 39 -2.027 0.328 3.520 1.00 23.44 C ATOM 590 CG1 VAL A 39 -3.374 0.117 2.867 1.00 34.43 C ATOM 591 CG2 VAL A 39 -0.956 -0.479 2.804 1.00 54.33 C ATOM 0 H VAL A 39 -3.550 2.437 4.141 1.00 54.13 H new ATOM 0 HA VAL A 39 -0.684 1.851 4.153 1.00 51.21 H new ATOM 0 HB VAL A 39 -2.106 -0.032 4.546 1.00 23.44 H new ATOM 0 HG11 VAL A 39 -3.596 -0.949 2.826 1.00 34.43 H new ATOM 0 HG12 VAL A 39 -4.144 0.626 3.448 1.00 34.43 H new ATOM 0 HG13 VAL A 39 -3.355 0.523 1.855 1.00 34.43 H new ATOM 0 HG21 VAL A 39 -1.261 -1.524 2.754 1.00 54.33 H new ATOM 0 HG22 VAL A 39 -0.823 -0.091 1.794 1.00 54.33 H new ATOM 0 HG23 VAL A 39 -0.016 -0.401 3.350 1.00 54.33 H new ATOM 601 N VAL A 40 -0.250 2.750 1.908 1.00 51.31 N ATOM 602 CA VAL A 40 -0.014 3.321 0.653 1.00 45.41 C ATOM 603 C VAL A 40 0.220 2.228 -0.355 1.00 2.21 C ATOM 604 O VAL A 40 1.017 1.295 -0.128 1.00 40.12 O ATOM 605 CB VAL A 40 1.164 4.337 0.653 1.00 73.02 C ATOM 606 CG1 VAL A 40 0.957 5.406 1.700 1.00 42.22 C ATOM 607 CG2 VAL A 40 2.511 3.669 0.819 1.00 21.21 C ATOM 0 H VAL A 40 0.580 2.596 2.481 1.00 51.31 H new ATOM 0 HA VAL A 40 -0.900 3.894 0.382 1.00 45.41 H new ATOM 0 HB VAL A 40 1.169 4.810 -0.329 1.00 73.02 H new ATOM 0 HG11 VAL A 40 1.795 6.103 1.679 1.00 42.22 H new ATOM 0 HG12 VAL A 40 0.032 5.944 1.493 1.00 42.22 H new ATOM 0 HG13 VAL A 40 0.895 4.943 2.685 1.00 42.22 H new ATOM 0 HG21 VAL A 40 3.296 4.426 0.812 1.00 21.21 H new ATOM 0 HG22 VAL A 40 2.536 3.130 1.766 1.00 21.21 H new ATOM 0 HG23 VAL A 40 2.674 2.970 -0.001 1.00 21.21 H new ATOM 617 N PHE A 41 -0.490 2.297 -1.408 1.00 71.30 N ATOM 618 CA PHE A 41 -0.309 1.391 -2.472 1.00 21.24 C ATOM 619 C PHE A 41 0.593 1.983 -3.505 1.00 11.31 C ATOM 620 O PHE A 41 0.369 3.091 -3.975 1.00 43.22 O ATOM 621 CB PHE A 41 -1.623 0.929 -3.102 1.00 73.11 C ATOM 622 CG PHE A 41 -2.390 -0.110 -2.322 1.00 32.02 C ATOM 623 CD1 PHE A 41 -1.751 -1.242 -1.847 1.00 45.32 C ATOM 624 CD2 PHE A 41 -3.755 0.004 -2.130 1.00 34.13 C ATOM 625 CE1 PHE A 41 -2.441 -2.231 -1.204 1.00 1.01 C ATOM 626 CE2 PHE A 41 -4.454 -0.984 -1.469 1.00 21.24 C ATOM 627 CZ PHE A 41 -3.790 -2.108 -1.008 1.00 34.24 C ATOM 0 H PHE A 41 -1.222 2.990 -1.561 1.00 71.30 H new ATOM 0 HA PHE A 41 0.156 0.500 -2.050 1.00 21.24 H new ATOM 0 HB2 PHE A 41 -2.264 1.799 -3.241 1.00 73.11 H new ATOM 0 HB3 PHE A 41 -1.409 0.529 -4.093 1.00 73.11 H new ATOM 0 HD1 PHE A 41 -0.685 -1.346 -1.987 1.00 45.32 H new ATOM 0 HD2 PHE A 41 -4.277 0.874 -2.501 1.00 34.13 H new ATOM 0 HE1 PHE A 41 -1.922 -3.110 -0.851 1.00 1.01 H new ATOM 0 HE2 PHE A 41 -5.517 -0.881 -1.311 1.00 21.24 H new ATOM 0 HZ PHE A 41 -4.335 -2.886 -0.495 1.00 34.24 H new ATOM 637 N THR A 42 1.624 1.265 -3.816 1.00 63.41 N ATOM 638 CA THR A 42 2.548 1.650 -4.837 1.00 34.04 C ATOM 639 C THR A 42 2.110 0.999 -6.131 1.00 41.00 C ATOM 640 O THR A 42 2.279 -0.212 -6.313 1.00 34.10 O ATOM 641 CB THR A 42 3.966 1.182 -4.468 1.00 71.30 C ATOM 642 OG1 THR A 42 4.340 1.786 -3.224 1.00 1.24 O ATOM 643 CG2 THR A 42 4.979 1.530 -5.558 1.00 10.32 C ATOM 0 H THR A 42 1.852 0.381 -3.362 1.00 63.41 H new ATOM 0 HA THR A 42 2.563 2.735 -4.944 1.00 34.04 H new ATOM 0 HB THR A 42 3.964 0.096 -4.371 1.00 71.30 H new ATOM 0 HG1 THR A 42 5.242 1.494 -2.977 1.00 1.24 H new ATOM 0 HG21 THR A 42 5.968 1.183 -5.260 1.00 10.32 H new ATOM 0 HG22 THR A 42 4.691 1.046 -6.491 1.00 10.32 H new ATOM 0 HG23 THR A 42 5.002 2.610 -5.702 1.00 10.32 H new ATOM 651 N THR A 43 1.513 1.774 -6.997 1.00 54.35 N ATOM 652 CA THR A 43 1.001 1.262 -8.236 1.00 45.24 C ATOM 653 C THR A 43 2.136 0.866 -9.184 1.00 14.35 C ATOM 654 O THR A 43 3.318 1.094 -8.878 1.00 34.42 O ATOM 655 CB THR A 43 0.070 2.290 -8.905 1.00 42.42 C ATOM 656 OG1 THR A 43 0.775 3.528 -9.128 1.00 12.12 O ATOM 657 CG2 THR A 43 -1.151 2.550 -8.031 1.00 2.00 C ATOM 0 H THR A 43 1.369 2.775 -6.862 1.00 54.35 H new ATOM 0 HA THR A 43 0.423 0.365 -8.013 1.00 45.24 H new ATOM 0 HB THR A 43 -0.258 1.884 -9.862 1.00 42.42 H new ATOM 0 HG1 THR A 43 0.140 4.221 -9.405 1.00 12.12 H new ATOM 0 HG21 THR A 43 -1.799 3.279 -8.518 1.00 2.00 H new ATOM 0 HG22 THR A 43 -1.698 1.619 -7.884 1.00 2.00 H new ATOM 0 HG23 THR A 43 -0.830 2.939 -7.064 1.00 2.00 H new ATOM 665 N LEU A 44 1.795 0.271 -10.319 1.00 21.14 N ATOM 666 CA LEU A 44 2.767 -0.107 -11.325 1.00 24.41 C ATOM 667 C LEU A 44 3.489 1.137 -11.837 1.00 31.02 C ATOM 668 O LEU A 44 4.639 1.079 -12.279 1.00 52.41 O ATOM 669 CB LEU A 44 2.059 -0.821 -12.467 1.00 10.44 C ATOM 670 CG LEU A 44 1.336 -2.128 -12.112 1.00 2.33 C ATOM 671 CD1 LEU A 44 0.640 -2.703 -13.331 1.00 44.20 C ATOM 672 CD2 LEU A 44 2.307 -3.144 -11.521 1.00 24.42 C ATOM 0 H LEU A 44 0.833 0.038 -10.565 1.00 21.14 H new ATOM 0 HA LEU A 44 3.504 -0.781 -10.890 1.00 24.41 H new ATOM 0 HB2 LEU A 44 1.331 -0.135 -12.900 1.00 10.44 H new ATOM 0 HB3 LEU A 44 2.794 -1.037 -13.243 1.00 10.44 H new ATOM 0 HG LEU A 44 0.581 -1.902 -11.359 1.00 2.33 H new ATOM 0 HD11 LEU A 44 0.134 -3.629 -13.058 1.00 44.20 H new ATOM 0 HD12 LEU A 44 -0.091 -1.986 -13.704 1.00 44.20 H new ATOM 0 HD13 LEU A 44 1.377 -2.908 -14.108 1.00 44.20 H new ATOM 0 HD21 LEU A 44 1.771 -4.061 -11.278 1.00 24.42 H new ATOM 0 HD22 LEU A 44 3.090 -3.363 -12.246 1.00 24.42 H new ATOM 0 HD23 LEU A 44 2.755 -2.735 -10.616 1.00 24.42 H new ATOM 684 N ARG A 45 2.791 2.247 -11.757 1.00 14.34 N ATOM 685 CA ARG A 45 3.293 3.561 -12.090 1.00 41.43 C ATOM 686 C ARG A 45 4.378 4.007 -11.086 1.00 4.44 C ATOM 687 O ARG A 45 5.272 4.775 -11.429 1.00 21.23 O ATOM 688 CB ARG A 45 2.118 4.536 -12.057 1.00 21.32 C ATOM 689 CG ARG A 45 2.455 5.990 -12.315 1.00 55.14 C ATOM 690 CD ARG A 45 3.022 6.235 -13.699 1.00 44.12 C ATOM 691 NE ARG A 45 3.260 7.666 -13.915 1.00 44.40 N ATOM 692 CZ ARG A 45 3.711 8.216 -15.049 1.00 53.24 C ATOM 693 NH1 ARG A 45 4.030 7.445 -16.084 1.00 52.23 N ATOM 694 NH2 ARG A 45 3.852 9.537 -15.139 1.00 11.31 N ATOM 0 H ARG A 45 1.820 2.260 -11.446 1.00 14.34 H new ATOM 0 HA ARG A 45 3.747 3.541 -13.081 1.00 41.43 H new ATOM 0 HB2 ARG A 45 1.385 4.216 -12.798 1.00 21.32 H new ATOM 0 HB3 ARG A 45 1.638 4.462 -11.081 1.00 21.32 H new ATOM 0 HG2 ARG A 45 1.556 6.593 -12.186 1.00 55.14 H new ATOM 0 HG3 ARG A 45 3.175 6.327 -11.569 1.00 55.14 H new ATOM 0 HD2 ARG A 45 3.955 5.684 -13.818 1.00 44.12 H new ATOM 0 HD3 ARG A 45 2.331 5.858 -14.453 1.00 44.12 H new ATOM 0 HE ARG A 45 3.066 8.295 -13.136 1.00 44.40 H new ATOM 0 HH11 ARG A 45 3.931 6.432 -16.015 1.00 52.23 H new ATOM 0 HH12 ARG A 45 4.373 7.866 -16.947 1.00 52.23 H new ATOM 0 HH21 ARG A 45 3.616 10.130 -14.344 1.00 11.31 H new ATOM 0 HH22 ARG A 45 4.196 9.955 -16.003 1.00 11.31 H new ATOM 708 N GLY A 46 4.292 3.514 -9.859 1.00 60.32 N ATOM 709 CA GLY A 46 5.243 3.908 -8.829 1.00 65.21 C ATOM 710 C GLY A 46 4.707 5.046 -7.988 1.00 55.30 C ATOM 711 O GLY A 46 5.456 5.734 -7.280 1.00 3.24 O ATOM 0 H GLY A 46 3.582 2.848 -9.554 1.00 60.32 H new ATOM 0 HA2 GLY A 46 5.463 3.053 -8.189 1.00 65.21 H new ATOM 0 HA3 GLY A 46 6.182 4.208 -9.294 1.00 65.21 H new ATOM 715 N ARG A 47 3.418 5.253 -8.075 1.00 51.32 N ATOM 716 CA ARG A 47 2.765 6.331 -7.378 1.00 11.33 C ATOM 717 C ARG A 47 2.282 5.783 -6.038 1.00 42.43 C ATOM 718 O ARG A 47 1.794 4.655 -5.972 1.00 63.50 O ATOM 719 CB ARG A 47 1.564 6.783 -8.225 1.00 11.52 C ATOM 720 CG ARG A 47 1.170 8.261 -8.131 1.00 55.13 C ATOM 721 CD ARG A 47 0.682 8.714 -6.765 1.00 54.43 C ATOM 722 NE ARG A 47 0.357 10.144 -6.796 1.00 55.42 N ATOM 723 CZ ARG A 47 0.055 10.918 -5.748 1.00 25.23 C ATOM 724 NH1 ARG A 47 0.012 10.418 -4.523 1.00 33.40 N ATOM 725 NH2 ARG A 47 -0.204 12.203 -5.938 1.00 64.45 N ATOM 0 H ARG A 47 2.789 4.676 -8.634 1.00 51.32 H new ATOM 0 HA ARG A 47 3.434 7.176 -7.215 1.00 11.33 H new ATOM 0 HB2 ARG A 47 1.779 6.554 -9.269 1.00 11.52 H new ATOM 0 HB3 ARG A 47 0.701 6.182 -7.938 1.00 11.52 H new ATOM 0 HG2 ARG A 47 2.030 8.869 -8.412 1.00 55.13 H new ATOM 0 HG3 ARG A 47 0.387 8.459 -8.863 1.00 55.13 H new ATOM 0 HD2 ARG A 47 -0.198 8.139 -6.475 1.00 54.43 H new ATOM 0 HD3 ARG A 47 1.449 8.523 -6.014 1.00 54.43 H new ATOM 0 HE ARG A 47 0.362 10.594 -7.711 1.00 55.42 H new ATOM 0 HH11 ARG A 47 0.211 9.430 -4.368 1.00 33.40 H new ATOM 0 HH12 ARG A 47 -0.220 11.021 -3.734 1.00 33.40 H new ATOM 0 HH21 ARG A 47 -0.172 12.596 -6.879 1.00 64.45 H new ATOM 0 HH22 ARG A 47 -0.435 12.800 -5.144 1.00 64.45 H new ATOM 739 N GLN A 48 2.445 6.559 -4.993 1.00 70.30 N ATOM 740 CA GLN A 48 1.984 6.181 -3.660 1.00 64.51 C ATOM 741 C GLN A 48 0.589 6.724 -3.484 1.00 50.53 C ATOM 742 O GLN A 48 0.380 7.929 -3.606 1.00 75.41 O ATOM 743 CB GLN A 48 2.888 6.791 -2.579 1.00 23.43 C ATOM 744 CG GLN A 48 4.346 6.373 -2.648 1.00 15.43 C ATOM 745 CD GLN A 48 5.197 7.073 -1.589 1.00 22.54 C ATOM 746 OE1 GLN A 48 5.737 8.160 -1.824 1.00 40.23 O ATOM 747 NE2 GLN A 48 5.344 6.456 -0.440 1.00 74.42 N ATOM 0 H GLN A 48 2.899 7.471 -5.033 1.00 70.30 H new ATOM 0 HA GLN A 48 2.007 5.096 -3.562 1.00 64.51 H new ATOM 0 HB2 GLN A 48 2.834 7.877 -2.652 1.00 23.43 H new ATOM 0 HB3 GLN A 48 2.494 6.517 -1.600 1.00 23.43 H new ATOM 0 HG2 GLN A 48 4.420 5.294 -2.516 1.00 15.43 H new ATOM 0 HG3 GLN A 48 4.741 6.600 -3.638 1.00 15.43 H new ATOM 0 HE21 GLN A 48 4.884 5.560 -0.280 1.00 74.42 H new ATOM 0 HE22 GLN A 48 5.918 6.873 0.293 1.00 74.42 H new ATOM 756 N LEU A 49 -0.363 5.878 -3.230 1.00 35.35 N ATOM 757 CA LEU A 49 -1.721 6.350 -3.095 1.00 73.20 C ATOM 758 C LEU A 49 -2.301 5.787 -1.791 1.00 32.23 C ATOM 759 O LEU A 49 -2.024 4.644 -1.428 1.00 43.11 O ATOM 760 CB LEU A 49 -2.531 5.922 -4.340 1.00 72.11 C ATOM 761 CG LEU A 49 -3.768 6.774 -4.739 1.00 73.12 C ATOM 762 CD1 LEU A 49 -4.836 6.799 -3.687 1.00 33.20 C ATOM 763 CD2 LEU A 49 -3.356 8.187 -5.128 1.00 55.43 C ATOM 0 H LEU A 49 -0.236 4.873 -3.112 1.00 35.35 H new ATOM 0 HA LEU A 49 -1.764 7.438 -3.040 1.00 73.20 H new ATOM 0 HB2 LEU A 49 -1.850 5.905 -5.191 1.00 72.11 H new ATOM 0 HB3 LEU A 49 -2.869 4.898 -4.182 1.00 72.11 H new ATOM 0 HG LEU A 49 -4.206 6.284 -5.608 1.00 73.12 H new ATOM 0 HD11 LEU A 49 -5.670 7.411 -4.030 1.00 33.20 H new ATOM 0 HD12 LEU A 49 -5.185 5.784 -3.498 1.00 33.20 H new ATOM 0 HD13 LEU A 49 -4.431 7.220 -2.767 1.00 33.20 H new ATOM 0 HD21 LEU A 49 -4.241 8.761 -5.403 1.00 55.43 H new ATOM 0 HD22 LEU A 49 -2.860 8.666 -4.284 1.00 55.43 H new ATOM 0 HD23 LEU A 49 -2.672 8.146 -5.976 1.00 55.43 H new ATOM 775 N CYS A 50 -3.079 6.594 -1.102 1.00 25.20 N ATOM 776 CA CYS A 50 -3.606 6.256 0.222 1.00 14.45 C ATOM 777 C CYS A 50 -4.786 5.295 0.114 1.00 54.12 C ATOM 778 O CYS A 50 -5.714 5.559 -0.637 1.00 64.41 O ATOM 779 CB CYS A 50 -4.131 7.535 0.862 1.00 31.23 C ATOM 780 SG CYS A 50 -3.053 8.979 0.672 1.00 4.24 S ATOM 0 H CYS A 50 -3.371 7.511 -1.439 1.00 25.20 H new ATOM 0 HA CYS A 50 -2.809 5.793 0.805 1.00 14.45 H new ATOM 0 HB2 CYS A 50 -5.105 7.767 0.431 1.00 31.23 H new ATOM 0 HB3 CYS A 50 -4.288 7.354 1.925 1.00 31.23 H new ATOM 785 N ALA A 51 -4.769 4.204 0.865 1.00 4.31 N ATOM 786 CA ALA A 51 -5.913 3.300 0.909 1.00 21.21 C ATOM 787 C ALA A 51 -6.185 2.866 2.356 1.00 5.33 C ATOM 788 O ALA A 51 -5.279 2.935 3.200 1.00 61.52 O ATOM 789 CB ALA A 51 -5.704 2.118 -0.017 1.00 42.31 C ATOM 0 H ALA A 51 -3.982 3.923 1.450 1.00 4.31 H new ATOM 0 HA ALA A 51 -6.798 3.826 0.551 1.00 21.21 H new ATOM 0 HB1 ALA A 51 -6.570 1.459 0.034 1.00 42.31 H new ATOM 0 HB2 ALA A 51 -5.578 2.474 -1.039 1.00 42.31 H new ATOM 0 HB3 ALA A 51 -4.813 1.570 0.288 1.00 42.31 H new ATOM 795 N PRO A 52 -7.434 2.429 2.677 1.00 71.12 N ATOM 796 CA PRO A 52 -7.822 2.103 4.052 1.00 22.11 C ATOM 797 C PRO A 52 -7.379 0.686 4.479 1.00 12.51 C ATOM 798 O PRO A 52 -7.929 -0.313 4.025 1.00 53.15 O ATOM 799 CB PRO A 52 -9.345 2.215 4.004 1.00 43.32 C ATOM 800 CG PRO A 52 -9.707 1.783 2.615 1.00 61.42 C ATOM 801 CD PRO A 52 -8.558 2.184 1.725 1.00 10.14 C ATOM 0 HA PRO A 52 -7.352 2.759 4.784 1.00 22.11 H new ATOM 0 HB2 PRO A 52 -9.814 1.577 4.753 1.00 43.32 H new ATOM 0 HB3 PRO A 52 -9.675 3.235 4.202 1.00 43.32 H new ATOM 0 HG2 PRO A 52 -9.871 0.706 2.575 1.00 61.42 H new ATOM 0 HG3 PRO A 52 -10.633 2.258 2.290 1.00 61.42 H new ATOM 0 HD2 PRO A 52 -8.313 1.398 1.011 1.00 10.14 H new ATOM 0 HD3 PRO A 52 -8.794 3.077 1.147 1.00 10.14 H new ATOM 809 N PRO A 53 -6.389 0.587 5.377 1.00 74.21 N ATOM 810 CA PRO A 53 -5.792 -0.699 5.767 1.00 65.14 C ATOM 811 C PRO A 53 -6.744 -1.617 6.532 1.00 32.30 C ATOM 812 O PRO A 53 -6.517 -2.824 6.603 1.00 53.31 O ATOM 813 CB PRO A 53 -4.615 -0.293 6.659 1.00 2.43 C ATOM 814 CG PRO A 53 -4.979 1.052 7.179 1.00 55.50 C ATOM 815 CD PRO A 53 -5.773 1.717 6.094 1.00 33.14 C ATOM 0 HA PRO A 53 -5.512 -1.278 4.887 1.00 65.14 H new ATOM 0 HB2 PRO A 53 -4.470 -1.005 7.471 1.00 2.43 H new ATOM 0 HB3 PRO A 53 -3.683 -0.260 6.094 1.00 2.43 H new ATOM 0 HG2 PRO A 53 -5.564 0.970 8.095 1.00 55.50 H new ATOM 0 HG3 PRO A 53 -4.087 1.631 7.420 1.00 55.50 H new ATOM 0 HD2 PRO A 53 -6.526 2.391 6.503 1.00 33.14 H new ATOM 0 HD3 PRO A 53 -5.137 2.310 5.437 1.00 33.14 H new ATOM 823 N ASP A 54 -7.802 -1.061 7.082 1.00 61.20 N ATOM 824 CA ASP A 54 -8.717 -1.855 7.892 1.00 2.05 C ATOM 825 C ASP A 54 -9.919 -2.339 7.097 1.00 1.41 C ATOM 826 O ASP A 54 -10.817 -2.986 7.653 1.00 72.20 O ATOM 827 CB ASP A 54 -9.193 -1.084 9.135 1.00 31.55 C ATOM 828 CG ASP A 54 -8.063 -0.657 10.048 1.00 42.43 C ATOM 829 OD1 ASP A 54 -7.382 -1.524 10.625 1.00 53.01 O ATOM 830 OD2 ASP A 54 -7.828 0.566 10.189 1.00 71.44 O ATOM 0 H ASP A 54 -8.053 -0.077 6.989 1.00 61.20 H new ATOM 0 HA ASP A 54 -8.151 -2.728 8.217 1.00 2.05 H new ATOM 0 HB2 ASP A 54 -9.746 -0.200 8.816 1.00 31.55 H new ATOM 0 HB3 ASP A 54 -9.888 -1.709 9.697 1.00 31.55 H new ATOM 835 N GLN A 55 -9.945 -2.058 5.811 1.00 0.30 N ATOM 836 CA GLN A 55 -11.079 -2.453 4.995 1.00 14.35 C ATOM 837 C GLN A 55 -10.824 -3.758 4.239 1.00 13.32 C ATOM 838 O GLN A 55 -9.719 -3.983 3.726 1.00 30.31 O ATOM 839 CB GLN A 55 -11.499 -1.330 4.046 1.00 34.51 C ATOM 840 CG GLN A 55 -11.970 -0.075 4.768 1.00 23.31 C ATOM 841 CD GLN A 55 -13.163 -0.325 5.665 1.00 22.22 C ATOM 842 OE1 GLN A 55 -13.013 -0.648 6.844 1.00 3.15 O ATOM 843 NE2 GLN A 55 -14.340 -0.184 5.129 1.00 74.40 N ATOM 0 H GLN A 55 -9.206 -1.564 5.311 1.00 0.30 H new ATOM 0 HA GLN A 55 -11.909 -2.642 5.676 1.00 14.35 H new ATOM 0 HB2 GLN A 55 -10.658 -1.075 3.401 1.00 34.51 H new ATOM 0 HB3 GLN A 55 -12.299 -1.691 3.399 1.00 34.51 H new ATOM 0 HG2 GLN A 55 -11.150 0.324 5.365 1.00 23.31 H new ATOM 0 HG3 GLN A 55 -12.228 0.686 4.032 1.00 23.31 H new ATOM 0 HE21 GLN A 55 -14.425 0.085 4.149 1.00 74.40 H new ATOM 0 HE22 GLN A 55 -15.178 -0.342 5.689 1.00 74.40 H new ATOM 852 N PRO A 56 -11.861 -4.637 4.177 1.00 14.23 N ATOM 853 CA PRO A 56 -11.799 -5.958 3.516 1.00 30.40 C ATOM 854 C PRO A 56 -11.183 -5.940 2.118 1.00 74.14 C ATOM 855 O PRO A 56 -10.369 -6.804 1.787 1.00 4.44 O ATOM 856 CB PRO A 56 -13.266 -6.364 3.413 1.00 43.24 C ATOM 857 CG PRO A 56 -13.913 -5.715 4.572 1.00 72.45 C ATOM 858 CD PRO A 56 -13.191 -4.416 4.788 1.00 75.22 C ATOM 0 HA PRO A 56 -11.162 -6.636 4.084 1.00 30.40 H new ATOM 0 HB2 PRO A 56 -13.706 -6.028 2.474 1.00 43.24 H new ATOM 0 HB3 PRO A 56 -13.381 -7.447 3.449 1.00 43.24 H new ATOM 0 HG2 PRO A 56 -14.972 -5.543 4.380 1.00 72.45 H new ATOM 0 HG3 PRO A 56 -13.848 -6.347 5.457 1.00 72.45 H new ATOM 0 HD2 PRO A 56 -13.714 -3.585 4.314 1.00 75.22 H new ATOM 0 HD3 PRO A 56 -13.108 -4.177 5.848 1.00 75.22 H new ATOM 866 N TRP A 57 -11.546 -4.947 1.303 1.00 54.11 N ATOM 867 CA TRP A 57 -11.075 -4.916 -0.074 1.00 14.25 C ATOM 868 C TRP A 57 -9.545 -4.796 -0.126 1.00 3.41 C ATOM 869 O TRP A 57 -8.907 -5.276 -1.067 1.00 2.53 O ATOM 870 CB TRP A 57 -11.762 -3.802 -0.911 1.00 3.12 C ATOM 871 CG TRP A 57 -11.276 -2.398 -0.660 1.00 33.23 C ATOM 872 CD1 TRP A 57 -11.710 -1.503 0.280 1.00 1.21 C ATOM 873 CD2 TRP A 57 -10.254 -1.730 -1.403 1.00 21.53 C ATOM 874 NE1 TRP A 57 -11.012 -0.334 0.164 1.00 11.31 N ATOM 875 CE2 TRP A 57 -10.109 -0.452 -0.859 1.00 44.52 C ATOM 876 CE3 TRP A 57 -9.441 -2.103 -2.476 1.00 52.55 C ATOM 877 CZ2 TRP A 57 -9.184 0.458 -1.351 1.00 1.54 C ATOM 878 CZ3 TRP A 57 -8.527 -1.198 -2.962 1.00 35.43 C ATOM 879 CH2 TRP A 57 -8.402 0.065 -2.399 1.00 54.12 C ATOM 0 H TRP A 57 -12.152 -4.171 1.569 1.00 54.11 H new ATOM 0 HA TRP A 57 -11.358 -5.864 -0.531 1.00 14.25 H new ATOM 0 HB2 TRP A 57 -11.624 -4.031 -1.968 1.00 3.12 H new ATOM 0 HB3 TRP A 57 -12.834 -3.836 -0.715 1.00 3.12 H new ATOM 0 HD1 TRP A 57 -12.488 -1.692 1.005 1.00 1.21 H new ATOM 0 HE1 TRP A 57 -11.143 0.494 0.746 1.00 11.31 H new ATOM 0 HE3 TRP A 57 -9.529 -3.085 -2.916 1.00 52.55 H new ATOM 0 HZ2 TRP A 57 -9.086 1.443 -0.920 1.00 1.54 H new ATOM 0 HZ3 TRP A 57 -7.897 -1.474 -3.794 1.00 35.43 H new ATOM 0 HH2 TRP A 57 -7.670 0.751 -2.799 1.00 54.12 H new ATOM 890 N VAL A 58 -8.975 -4.197 0.913 1.00 21.13 N ATOM 891 CA VAL A 58 -7.551 -4.001 1.016 1.00 44.51 C ATOM 892 C VAL A 58 -6.855 -5.259 1.523 1.00 64.10 C ATOM 893 O VAL A 58 -5.921 -5.732 0.902 1.00 10.23 O ATOM 894 CB VAL A 58 -7.199 -2.769 1.906 1.00 21.13 C ATOM 895 CG1 VAL A 58 -5.707 -2.676 2.170 1.00 4.20 C ATOM 896 CG2 VAL A 58 -7.659 -1.497 1.225 1.00 15.53 C ATOM 0 H VAL A 58 -9.500 -3.834 1.709 1.00 21.13 H new ATOM 0 HA VAL A 58 -7.182 -3.794 0.012 1.00 44.51 H new ATOM 0 HB VAL A 58 -7.710 -2.895 2.860 1.00 21.13 H new ATOM 0 HG11 VAL A 58 -5.501 -1.806 2.793 1.00 4.20 H new ATOM 0 HG12 VAL A 58 -5.371 -3.577 2.683 1.00 4.20 H new ATOM 0 HG13 VAL A 58 -5.175 -2.578 1.223 1.00 4.20 H new ATOM 0 HG21 VAL A 58 -7.411 -0.639 1.850 1.00 15.53 H new ATOM 0 HG22 VAL A 58 -7.160 -1.400 0.261 1.00 15.53 H new ATOM 0 HG23 VAL A 58 -8.738 -1.535 1.073 1.00 15.53 H new ATOM 906 N GLU A 59 -7.342 -5.827 2.617 1.00 15.43 N ATOM 907 CA GLU A 59 -6.705 -7.005 3.232 1.00 24.53 C ATOM 908 C GLU A 59 -6.584 -8.190 2.264 1.00 61.41 C ATOM 909 O GLU A 59 -5.661 -9.002 2.363 1.00 1.54 O ATOM 910 CB GLU A 59 -7.381 -7.375 4.586 1.00 51.31 C ATOM 911 CG GLU A 59 -8.878 -7.768 4.556 1.00 64.21 C ATOM 912 CD GLU A 59 -9.172 -9.198 4.082 1.00 53.43 C ATOM 913 OE1 GLU A 59 -8.909 -10.148 4.867 1.00 1.12 O ATOM 914 OE2 GLU A 59 -9.719 -9.385 2.971 1.00 11.32 O ATOM 0 H GLU A 59 -8.176 -5.498 3.104 1.00 15.43 H new ATOM 0 HA GLU A 59 -5.676 -6.730 3.466 1.00 24.53 H new ATOM 0 HB2 GLU A 59 -6.825 -8.204 5.024 1.00 51.31 H new ATOM 0 HB3 GLU A 59 -7.270 -6.526 5.260 1.00 51.31 H new ATOM 0 HG2 GLU A 59 -9.289 -7.643 5.558 1.00 64.21 H new ATOM 0 HG3 GLU A 59 -9.406 -7.071 3.905 1.00 64.21 H new ATOM 921 N ARG A 60 -7.480 -8.237 1.305 1.00 62.22 N ATOM 922 CA ARG A 60 -7.514 -9.264 0.325 1.00 2.23 C ATOM 923 C ARG A 60 -6.360 -9.084 -0.679 1.00 12.54 C ATOM 924 O ARG A 60 -5.598 -10.019 -0.952 1.00 10.34 O ATOM 925 CB ARG A 60 -8.859 -9.186 -0.374 1.00 74.51 C ATOM 926 CG ARG A 60 -9.185 -10.365 -1.239 1.00 10.20 C ATOM 927 CD ARG A 60 -9.150 -11.659 -0.430 1.00 53.34 C ATOM 928 NE ARG A 60 -9.890 -11.534 0.837 1.00 4.30 N ATOM 929 CZ ARG A 60 -10.194 -12.531 1.652 1.00 33.02 C ATOM 930 NH1 ARG A 60 -9.937 -13.789 1.309 1.00 65.12 N ATOM 931 NH2 ARG A 60 -10.750 -12.268 2.815 1.00 2.33 N ATOM 0 H ARG A 60 -8.216 -7.540 1.194 1.00 62.22 H new ATOM 0 HA ARG A 60 -7.390 -10.243 0.789 1.00 2.23 H new ATOM 0 HB2 ARG A 60 -9.639 -9.079 0.380 1.00 74.51 H new ATOM 0 HB3 ARG A 60 -8.883 -8.285 -0.987 1.00 74.51 H new ATOM 0 HG2 ARG A 60 -10.172 -10.235 -1.682 1.00 10.20 H new ATOM 0 HG3 ARG A 60 -8.472 -10.426 -2.062 1.00 10.20 H new ATOM 0 HD2 ARG A 60 -9.577 -12.469 -1.022 1.00 53.34 H new ATOM 0 HD3 ARG A 60 -8.115 -11.929 -0.221 1.00 53.34 H new ATOM 0 HE ARG A 60 -10.194 -10.599 1.109 1.00 4.30 H new ATOM 0 HH11 ARG A 60 -9.501 -13.994 0.410 1.00 65.12 H new ATOM 0 HH12 ARG A 60 -10.176 -14.550 1.945 1.00 65.12 H new ATOM 0 HH21 ARG A 60 -10.943 -11.302 3.081 1.00 2.33 H new ATOM 0 HH22 ARG A 60 -10.988 -13.030 3.450 1.00 2.33 H new ATOM 945 N ILE A 61 -6.227 -7.870 -1.198 1.00 4.13 N ATOM 946 CA ILE A 61 -5.179 -7.536 -2.172 1.00 20.13 C ATOM 947 C ILE A 61 -3.800 -7.487 -1.521 1.00 63.32 C ATOM 948 O ILE A 61 -2.785 -7.743 -2.171 1.00 43.24 O ATOM 949 CB ILE A 61 -5.499 -6.235 -2.950 1.00 73.43 C ATOM 950 CG1 ILE A 61 -5.894 -5.127 -1.974 1.00 62.14 C ATOM 951 CG2 ILE A 61 -6.588 -6.492 -3.994 1.00 54.15 C ATOM 952 CD1 ILE A 61 -6.253 -3.818 -2.604 1.00 40.33 C ATOM 0 H ILE A 61 -6.837 -7.087 -0.961 1.00 4.13 H new ATOM 0 HA ILE A 61 -5.159 -8.341 -2.906 1.00 20.13 H new ATOM 0 HB ILE A 61 -4.608 -5.905 -3.485 1.00 73.43 H new ATOM 0 HG12 ILE A 61 -6.742 -5.472 -1.383 1.00 62.14 H new ATOM 0 HG13 ILE A 61 -5.068 -4.964 -1.282 1.00 62.14 H new ATOM 0 HG21 ILE A 61 -6.801 -5.568 -4.532 1.00 54.15 H new ATOM 0 HG22 ILE A 61 -6.246 -7.251 -4.698 1.00 54.15 H new ATOM 0 HG23 ILE A 61 -7.494 -6.840 -3.497 1.00 54.15 H new ATOM 0 HD11 ILE A 61 -6.518 -3.101 -1.827 1.00 40.33 H new ATOM 0 HD12 ILE A 61 -5.402 -3.441 -3.171 1.00 40.33 H new ATOM 0 HD13 ILE A 61 -7.102 -3.957 -3.274 1.00 40.33 H new ATOM 964 N ILE A 62 -3.779 -7.166 -0.233 1.00 52.44 N ATOM 965 CA ILE A 62 -2.550 -7.215 0.574 1.00 10.23 C ATOM 966 C ILE A 62 -1.915 -8.601 0.471 1.00 71.34 C ATOM 967 O ILE A 62 -0.749 -8.720 0.121 1.00 64.42 O ATOM 968 CB ILE A 62 -2.813 -6.891 2.085 1.00 72.14 C ATOM 969 CG1 ILE A 62 -3.317 -5.455 2.284 1.00 42.33 C ATOM 970 CG2 ILE A 62 -1.578 -7.142 2.936 1.00 1.32 C ATOM 971 CD1 ILE A 62 -2.384 -4.376 1.786 1.00 0.22 C ATOM 0 H ILE A 62 -4.604 -6.865 0.286 1.00 52.44 H new ATOM 0 HA ILE A 62 -1.879 -6.453 0.177 1.00 10.23 H new ATOM 0 HB ILE A 62 -3.598 -7.571 2.416 1.00 72.14 H new ATOM 0 HG12 ILE A 62 -4.275 -5.349 1.776 1.00 42.33 H new ATOM 0 HG13 ILE A 62 -3.500 -5.294 3.346 1.00 42.33 H new ATOM 0 HG21 ILE A 62 -1.799 -6.906 3.977 1.00 1.32 H new ATOM 0 HG22 ILE A 62 -1.287 -8.189 2.855 1.00 1.32 H new ATOM 0 HG23 ILE A 62 -0.761 -6.511 2.587 1.00 1.32 H new ATOM 0 HD11 ILE A 62 -2.828 -3.398 1.971 1.00 0.22 H new ATOM 0 HD12 ILE A 62 -1.432 -4.448 2.311 1.00 0.22 H new ATOM 0 HD13 ILE A 62 -2.219 -4.503 0.716 1.00 0.22 H new ATOM 983 N GLN A 63 -2.711 -9.640 0.745 1.00 33.24 N ATOM 984 CA GLN A 63 -2.253 -11.042 0.687 1.00 60.25 C ATOM 985 C GLN A 63 -1.690 -11.359 -0.698 1.00 71.12 C ATOM 986 O GLN A 63 -0.683 -12.061 -0.838 1.00 2.41 O ATOM 987 CB GLN A 63 -3.426 -11.995 0.952 1.00 15.04 C ATOM 988 CG GLN A 63 -4.101 -11.848 2.308 1.00 71.22 C ATOM 989 CD GLN A 63 -3.197 -12.176 3.481 1.00 54.23 C ATOM 990 OE1 GLN A 63 -2.275 -12.998 3.375 1.00 14.14 O ATOM 991 NE2 GLN A 63 -3.465 -11.571 4.611 1.00 10.22 N ATOM 0 H GLN A 63 -3.690 -9.539 1.013 1.00 33.24 H new ATOM 0 HA GLN A 63 -1.481 -11.175 1.445 1.00 60.25 H new ATOM 0 HB2 GLN A 63 -4.176 -11.844 0.175 1.00 15.04 H new ATOM 0 HB3 GLN A 63 -3.067 -13.020 0.854 1.00 15.04 H new ATOM 0 HG2 GLN A 63 -4.462 -10.825 2.415 1.00 71.22 H new ATOM 0 HG3 GLN A 63 -4.974 -12.499 2.341 1.00 71.22 H new ATOM 0 HE21 GLN A 63 -4.232 -10.900 4.661 1.00 10.22 H new ATOM 0 HE22 GLN A 63 -2.907 -11.771 5.441 1.00 10.22 H new ATOM 1000 N ARG A 64 -2.339 -10.802 -1.704 1.00 1.52 N ATOM 1001 CA ARG A 64 -1.998 -11.036 -3.095 1.00 51.54 C ATOM 1002 C ARG A 64 -0.591 -10.460 -3.376 1.00 32.41 C ATOM 1003 O ARG A 64 0.212 -11.064 -4.096 1.00 22.04 O ATOM 1004 CB ARG A 64 -3.092 -10.384 -3.991 1.00 11.20 C ATOM 1005 CG ARG A 64 -3.256 -10.958 -5.408 1.00 45.10 C ATOM 1006 CD ARG A 64 -2.095 -10.684 -6.343 1.00 24.53 C ATOM 1007 NE ARG A 64 -2.295 -11.371 -7.628 1.00 45.15 N ATOM 1008 CZ ARG A 64 -1.766 -11.024 -8.803 1.00 24.12 C ATOM 1009 NH1 ARG A 64 -1.073 -9.904 -8.928 1.00 61.53 N ATOM 1010 NH2 ARG A 64 -1.970 -11.788 -9.867 1.00 43.31 N ATOM 0 H ARG A 64 -3.127 -10.167 -1.576 1.00 1.52 H new ATOM 0 HA ARG A 64 -1.967 -12.102 -3.320 1.00 51.54 H new ATOM 0 HB2 ARG A 64 -4.049 -10.470 -3.476 1.00 11.20 H new ATOM 0 HB3 ARG A 64 -2.871 -9.320 -4.078 1.00 11.20 H new ATOM 0 HG2 ARG A 64 -3.398 -12.036 -5.334 1.00 45.10 H new ATOM 0 HG3 ARG A 64 -4.164 -10.547 -5.849 1.00 45.10 H new ATOM 0 HD2 ARG A 64 -1.999 -9.611 -6.509 1.00 24.53 H new ATOM 0 HD3 ARG A 64 -1.165 -11.020 -5.885 1.00 24.53 H new ATOM 0 HE ARG A 64 -2.898 -12.194 -7.620 1.00 45.15 H new ATOM 0 HH11 ARG A 64 -0.938 -9.295 -8.121 1.00 61.53 H new ATOM 0 HH12 ARG A 64 -0.674 -9.650 -9.831 1.00 61.53 H new ATOM 0 HH21 ARG A 64 -2.529 -12.637 -9.786 1.00 43.31 H new ATOM 0 HH22 ARG A 64 -1.568 -11.527 -10.767 1.00 43.31 H new ATOM 1024 N LEU A 65 -0.289 -9.314 -2.783 1.00 21.43 N ATOM 1025 CA LEU A 65 1.023 -8.697 -2.930 1.00 11.23 C ATOM 1026 C LEU A 65 2.045 -9.355 -2.014 1.00 54.03 C ATOM 1027 O LEU A 65 3.218 -9.545 -2.401 1.00 51.02 O ATOM 1028 CB LEU A 65 0.965 -7.208 -2.631 1.00 73.52 C ATOM 1029 CG LEU A 65 0.076 -6.371 -3.533 1.00 13.32 C ATOM 1030 CD1 LEU A 65 0.137 -4.923 -3.109 1.00 73.30 C ATOM 1031 CD2 LEU A 65 0.496 -6.518 -4.981 1.00 35.22 C ATOM 0 H LEU A 65 -0.936 -8.791 -2.194 1.00 21.43 H new ATOM 0 HA LEU A 65 1.331 -8.840 -3.966 1.00 11.23 H new ATOM 0 HB2 LEU A 65 0.626 -7.079 -1.603 1.00 73.52 H new ATOM 0 HB3 LEU A 65 1.978 -6.809 -2.685 1.00 73.52 H new ATOM 0 HG LEU A 65 -0.951 -6.724 -3.441 1.00 13.32 H new ATOM 0 HD11 LEU A 65 -0.503 -4.326 -3.759 1.00 73.30 H new ATOM 0 HD12 LEU A 65 -0.206 -4.831 -2.079 1.00 73.30 H new ATOM 0 HD13 LEU A 65 1.164 -4.565 -3.183 1.00 73.30 H new ATOM 0 HD21 LEU A 65 -0.153 -5.911 -5.612 1.00 35.22 H new ATOM 0 HD22 LEU A 65 1.528 -6.186 -5.096 1.00 35.22 H new ATOM 0 HD23 LEU A 65 0.416 -7.564 -5.279 1.00 35.22 H new ATOM 1043 N GLN A 66 1.600 -9.733 -0.814 1.00 12.32 N ATOM 1044 CA GLN A 66 2.452 -10.363 0.200 1.00 74.51 C ATOM 1045 C GLN A 66 3.150 -11.604 -0.273 1.00 31.22 C ATOM 1046 O GLN A 66 4.150 -11.990 0.300 1.00 54.31 O ATOM 1047 CB GLN A 66 1.708 -10.653 1.485 1.00 3.11 C ATOM 1048 CG GLN A 66 1.379 -9.435 2.292 1.00 51.43 C ATOM 1049 CD GLN A 66 0.667 -9.780 3.575 1.00 44.01 C ATOM 1050 OE1 GLN A 66 -0.068 -10.760 3.647 1.00 70.20 O ATOM 1051 NE2 GLN A 66 0.897 -8.998 4.605 1.00 60.05 N ATOM 0 H GLN A 66 0.632 -9.610 -0.515 1.00 12.32 H new ATOM 0 HA GLN A 66 3.221 -9.617 0.399 1.00 74.51 H new ATOM 0 HB2 GLN A 66 0.783 -11.177 1.246 1.00 3.11 H new ATOM 0 HB3 GLN A 66 2.308 -11.328 2.095 1.00 3.11 H new ATOM 0 HG2 GLN A 66 2.297 -8.894 2.522 1.00 51.43 H new ATOM 0 HG3 GLN A 66 0.754 -8.766 1.700 1.00 51.43 H new ATOM 0 HE21 GLN A 66 1.514 -8.192 4.506 1.00 60.05 H new ATOM 0 HE22 GLN A 66 0.458 -9.197 5.504 1.00 60.05 H new ATOM 1060 N ARG A 67 2.647 -12.216 -1.323 1.00 0.31 N ATOM 1061 CA ARG A 67 3.283 -13.410 -1.873 1.00 13.54 C ATOM 1062 C ARG A 67 4.744 -13.077 -2.287 1.00 33.11 C ATOM 1063 O ARG A 67 5.642 -13.904 -2.168 1.00 42.12 O ATOM 1064 CB ARG A 67 2.490 -13.966 -3.076 1.00 2.33 C ATOM 1065 CG ARG A 67 2.675 -13.208 -4.385 1.00 30.15 C ATOM 1066 CD ARG A 67 1.751 -13.732 -5.473 1.00 24.55 C ATOM 1067 NE ARG A 67 2.139 -13.239 -6.806 1.00 51.03 N ATOM 1068 CZ ARG A 67 1.929 -12.012 -7.301 1.00 61.04 C ATOM 1069 NH1 ARG A 67 1.376 -11.063 -6.557 1.00 32.32 N ATOM 1070 NH2 ARG A 67 2.283 -11.746 -8.551 1.00 10.54 N ATOM 0 H ARG A 67 1.806 -11.915 -1.815 1.00 0.31 H new ATOM 0 HA ARG A 67 3.294 -14.183 -1.104 1.00 13.54 H new ATOM 0 HB2 ARG A 67 2.781 -15.005 -3.233 1.00 2.33 H new ATOM 0 HB3 ARG A 67 1.430 -13.966 -2.822 1.00 2.33 H new ATOM 0 HG2 ARG A 67 2.481 -12.148 -4.222 1.00 30.15 H new ATOM 0 HG3 ARG A 67 3.711 -13.296 -4.713 1.00 30.15 H new ATOM 0 HD2 ARG A 67 1.767 -14.822 -5.470 1.00 24.55 H new ATOM 0 HD3 ARG A 67 0.727 -13.428 -5.257 1.00 24.55 H new ATOM 0 HE ARG A 67 2.618 -13.902 -7.416 1.00 51.03 H new ATOM 0 HH11 ARG A 67 1.105 -11.263 -5.594 1.00 32.32 H new ATOM 0 HH12 ARG A 67 1.222 -10.133 -6.948 1.00 32.32 H new ATOM 0 HH21 ARG A 67 2.711 -12.472 -9.126 1.00 10.54 H new ATOM 0 HH22 ARG A 67 2.128 -10.815 -8.938 1.00 10.54 H new