USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 431 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 17 GLN : amide:sc= -1.82! C(o=-1.6!,f=-2.3!) USER MOD Set 1.2: A 21 SER OG : rot 118:sc= 0.195 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0401 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.18) USER MOD Single : A 27 MET CE :methyl 147:sc= -0.282 (180deg=-1.2!) USER MOD Single : A 29 LYS NZ :NH3+ 151:sc= -0.131 (180deg=-0.536) USER MOD Single : A 39 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.0448) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.0322 X(o=-0.032,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 106:sc= -1.76 USER MOD Single : A 57 SER OG : rot 77:sc= 1.23 USER MOD Single : A 65 HIS : no HD1:sc= -0.217 X(o=-0.22,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 100 N TRP A 10 8.771 -13.050 -9.628 1.00 52.14 N ATOM 101 CA TRP A 10 8.298 -12.369 -10.828 1.00 54.22 C ATOM 102 C TRP A 10 7.358 -13.265 -11.628 1.00 43.30 C ATOM 103 O TRP A 10 7.147 -13.049 -12.822 1.00 32.15 O ATOM 104 CB TRP A 10 9.481 -11.944 -11.699 1.00 3.34 C ATOM 105 CG TRP A 10 10.118 -13.084 -12.434 1.00 33.11 C ATOM 106 CD1 TRP A 10 10.819 -14.122 -11.889 1.00 12.53 C ATOM 107 CD2 TRP A 10 10.112 -13.301 -13.849 1.00 44.32 C ATOM 108 NE1 TRP A 10 11.250 -14.970 -12.880 1.00 32.01 N ATOM 109 CE2 TRP A 10 10.829 -14.489 -14.091 1.00 73.24 C ATOM 110 CE3 TRP A 10 9.571 -12.608 -14.935 1.00 53.21 C ATOM 111 CZ2 TRP A 10 11.017 -14.996 -15.374 1.00 74.44 C ATOM 112 CZ3 TRP A 10 9.758 -13.112 -16.208 1.00 24.32 C ATOM 113 CH2 TRP A 10 10.476 -14.297 -16.419 1.00 35.40 C ATOM 0 HA TRP A 10 7.747 -11.481 -10.518 1.00 54.22 H new ATOM 0 HB2 TRP A 10 9.143 -11.200 -12.420 1.00 3.34 H new ATOM 0 HB3 TRP A 10 10.230 -11.462 -11.071 1.00 3.34 H new ATOM 0 HD1 TRP A 10 11.007 -14.256 -10.834 1.00 12.53 H new ATOM 0 HE1 TRP A 10 11.795 -15.820 -12.737 1.00 32.01 H new ATOM 0 HE3 TRP A 10 9.016 -11.694 -14.782 1.00 53.21 H new ATOM 0 HZ2 TRP A 10 11.570 -15.909 -15.539 1.00 74.44 H new ATOM 0 HZ3 TRP A 10 9.344 -12.584 -17.054 1.00 24.32 H new ATOM 0 HH2 TRP A 10 10.605 -14.666 -17.426 1.00 35.40 H new ATOM 124 N ARG A 11 6.797 -14.270 -10.964 1.00 5.24 N ATOM 125 CA ARG A 11 5.881 -15.199 -11.614 1.00 43.21 C ATOM 126 C ARG A 11 4.467 -15.044 -11.062 1.00 23.11 C ATOM 127 O ARG A 11 3.493 -15.430 -11.707 1.00 74.00 O ATOM 128 CB ARG A 11 6.360 -16.639 -11.423 1.00 4.04 C ATOM 129 CG ARG A 11 7.267 -17.133 -12.538 1.00 4.51 C ATOM 130 CD ARG A 11 8.278 -18.147 -12.026 1.00 44.41 C ATOM 131 NE ARG A 11 7.781 -19.516 -12.130 1.00 12.21 N ATOM 132 CZ ARG A 11 8.395 -20.564 -11.591 1.00 55.52 C ATOM 133 NH1 ARG A 11 9.523 -20.399 -10.914 1.00 75.31 N ATOM 134 NH2 ARG A 11 7.879 -21.779 -11.729 1.00 5.42 N ATOM 0 H ARG A 11 6.961 -14.462 -9.976 1.00 5.24 H new ATOM 0 HA ARG A 11 5.864 -14.968 -12.679 1.00 43.21 H new ATOM 0 HB2 ARG A 11 6.892 -16.713 -10.474 1.00 4.04 H new ATOM 0 HB3 ARG A 11 5.492 -17.295 -11.354 1.00 4.04 H new ATOM 0 HG2 ARG A 11 6.664 -17.585 -13.326 1.00 4.51 H new ATOM 0 HG3 ARG A 11 7.792 -16.288 -12.983 1.00 4.51 H new ATOM 0 HD2 ARG A 11 9.204 -18.054 -12.593 1.00 44.41 H new ATOM 0 HD3 ARG A 11 8.518 -17.926 -10.986 1.00 44.41 H new ATOM 0 HE ARG A 11 6.915 -19.677 -12.645 1.00 12.21 H new ATOM 0 HH11 ARG A 11 9.921 -19.466 -10.806 1.00 75.31 H new ATOM 0 HH12 ARG A 11 9.993 -21.205 -10.501 1.00 75.31 H new ATOM 0 HH21 ARG A 11 7.011 -21.908 -12.249 1.00 5.42 H new ATOM 0 HH22 ARG A 11 8.350 -22.583 -11.315 1.00 5.42 H new ATOM 148 N SER A 12 4.364 -14.478 -9.864 1.00 10.41 N ATOM 149 CA SER A 12 3.070 -14.276 -9.223 1.00 11.22 C ATOM 150 C SER A 12 2.105 -13.556 -10.160 1.00 45.14 C ATOM 151 O SER A 12 2.507 -12.692 -10.941 1.00 2.34 O ATOM 152 CB SER A 12 3.237 -13.474 -7.931 1.00 32.05 C ATOM 153 OG SER A 12 2.086 -12.691 -7.664 1.00 30.32 O ATOM 0 H SER A 12 5.161 -14.151 -9.318 1.00 10.41 H new ATOM 0 HA SER A 12 2.654 -15.255 -8.984 1.00 11.22 H new ATOM 0 HB2 SER A 12 3.419 -14.154 -7.099 1.00 32.05 H new ATOM 0 HB3 SER A 12 4.110 -12.827 -8.011 1.00 32.05 H new ATOM 0 HG SER A 12 2.217 -12.189 -6.832 1.00 30.32 H new ATOM 159 N THR A 13 0.829 -13.918 -10.079 1.00 30.44 N ATOM 160 CA THR A 13 -0.194 -13.309 -10.919 1.00 61.44 C ATOM 161 C THR A 13 -0.137 -11.788 -10.840 1.00 30.22 C ATOM 162 O THR A 13 -0.122 -11.104 -11.862 1.00 42.15 O ATOM 163 CB THR A 13 -1.604 -13.781 -10.519 1.00 15.24 C ATOM 164 OG1 THR A 13 -1.568 -15.158 -10.128 1.00 11.14 O ATOM 165 CG2 THR A 13 -2.583 -13.601 -11.670 1.00 4.23 C ATOM 0 H THR A 13 0.479 -14.631 -9.439 1.00 30.44 H new ATOM 0 HA THR A 13 0.009 -13.624 -11.942 1.00 61.44 H new ATOM 0 HB THR A 13 -1.940 -13.174 -9.679 1.00 15.24 H new ATOM 0 HG1 THR A 13 -2.468 -15.449 -9.874 1.00 11.14 H new ATOM 0 HG21 THR A 13 -3.572 -13.941 -11.363 1.00 4.23 H new ATOM 0 HG22 THR A 13 -2.631 -12.547 -11.945 1.00 4.23 H new ATOM 0 HG23 THR A 13 -2.248 -14.185 -12.527 1.00 4.23 H new ATOM 173 N ALA A 14 -0.105 -11.265 -9.619 1.00 32.05 N ATOM 174 CA ALA A 14 -0.047 -9.824 -9.406 1.00 72.20 C ATOM 175 C ALA A 14 1.114 -9.202 -10.175 1.00 32.24 C ATOM 176 O ALA A 14 0.936 -8.228 -10.906 1.00 41.10 O ATOM 177 CB ALA A 14 0.074 -9.514 -7.921 1.00 72.13 C ATOM 0 H ALA A 14 -0.118 -11.818 -8.762 1.00 32.05 H new ATOM 0 HA ALA A 14 -0.973 -9.388 -9.782 1.00 72.20 H new ATOM 0 HB1 ALA A 14 0.116 -8.434 -7.777 1.00 72.13 H new ATOM 0 HB2 ALA A 14 -0.791 -9.917 -7.394 1.00 72.13 H new ATOM 0 HB3 ALA A 14 0.983 -9.968 -7.527 1.00 72.13 H new ATOM 183 N PHE A 15 2.303 -9.771 -10.004 1.00 14.13 N ATOM 184 CA PHE A 15 3.494 -9.271 -10.680 1.00 53.34 C ATOM 185 C PHE A 15 3.251 -9.139 -12.181 1.00 45.51 C ATOM 186 O PHE A 15 3.203 -8.032 -12.718 1.00 11.43 O ATOM 187 CB PHE A 15 4.681 -10.202 -10.424 1.00 14.41 C ATOM 188 CG PHE A 15 6.008 -9.500 -10.446 1.00 4.02 C ATOM 189 CD1 PHE A 15 6.485 -8.927 -11.614 1.00 11.23 C ATOM 190 CD2 PHE A 15 6.780 -9.414 -9.298 1.00 64.03 C ATOM 191 CE1 PHE A 15 7.706 -8.280 -11.637 1.00 63.12 C ATOM 192 CE2 PHE A 15 8.002 -8.768 -9.316 1.00 21.23 C ATOM 193 CZ PHE A 15 8.466 -8.202 -10.487 1.00 2.42 C ATOM 0 H PHE A 15 2.467 -10.579 -9.403 1.00 14.13 H new ATOM 0 HA PHE A 15 3.723 -8.284 -10.278 1.00 53.34 H new ATOM 0 HB2 PHE A 15 4.551 -10.686 -9.456 1.00 14.41 H new ATOM 0 HB3 PHE A 15 4.683 -10.990 -11.177 1.00 14.41 H new ATOM 0 HD1 PHE A 15 5.896 -8.987 -12.517 1.00 11.23 H new ATOM 0 HD2 PHE A 15 6.423 -9.856 -8.380 1.00 64.03 H new ATOM 0 HE1 PHE A 15 8.065 -7.836 -12.554 1.00 63.12 H new ATOM 0 HE2 PHE A 15 8.594 -8.706 -8.415 1.00 21.23 H new ATOM 0 HZ PHE A 15 9.422 -7.699 -10.503 1.00 2.42 H new ATOM 203 N ARG A 16 3.101 -10.276 -12.852 1.00 52.44 N ATOM 204 CA ARG A 16 2.866 -10.288 -14.291 1.00 55.12 C ATOM 205 C ARG A 16 1.677 -9.403 -14.655 1.00 42.34 C ATOM 206 O ARG A 16 1.755 -8.594 -15.579 1.00 52.54 O ATOM 207 CB ARG A 16 2.618 -11.717 -14.777 1.00 21.32 C ATOM 208 CG ARG A 16 2.663 -11.863 -16.289 1.00 74.11 C ATOM 209 CD ARG A 16 2.379 -13.294 -16.719 1.00 44.24 C ATOM 210 NE ARG A 16 1.396 -13.357 -17.797 1.00 53.30 N ATOM 211 CZ ARG A 16 1.214 -14.426 -18.564 1.00 54.33 C ATOM 212 NH1 ARG A 16 1.944 -15.515 -18.373 1.00 63.32 N ATOM 213 NH2 ARG A 16 0.298 -14.406 -19.525 1.00 23.21 N ATOM 0 H ARG A 16 3.138 -11.201 -12.423 1.00 52.44 H new ATOM 0 HA ARG A 16 3.755 -9.893 -14.782 1.00 55.12 H new ATOM 0 HB2 ARG A 16 3.364 -12.377 -14.335 1.00 21.32 H new ATOM 0 HB3 ARG A 16 1.645 -12.050 -14.417 1.00 21.32 H new ATOM 0 HG2 ARG A 16 1.932 -11.194 -16.742 1.00 74.11 H new ATOM 0 HG3 ARG A 16 3.643 -11.559 -16.656 1.00 74.11 H new ATOM 0 HD2 ARG A 16 3.306 -13.765 -17.046 1.00 44.24 H new ATOM 0 HD3 ARG A 16 2.016 -13.864 -15.864 1.00 44.24 H new ATOM 0 HE ARG A 16 0.817 -12.535 -17.970 1.00 53.30 H new ATOM 0 HH11 ARG A 16 2.648 -15.534 -17.635 1.00 63.32 H new ATOM 0 HH12 ARG A 16 1.802 -16.334 -18.964 1.00 63.32 H new ATOM 0 HH21 ARG A 16 -0.266 -13.569 -19.674 1.00 23.21 H new ATOM 0 HH22 ARG A 16 0.159 -15.227 -20.114 1.00 23.21 H new ATOM 227 N GLN A 17 0.580 -9.564 -13.923 1.00 53.52 N ATOM 228 CA GLN A 17 -0.625 -8.780 -14.171 1.00 3.35 C ATOM 229 C GLN A 17 -0.301 -7.291 -14.240 1.00 64.12 C ATOM 230 O GLN A 17 -0.545 -6.638 -15.255 1.00 73.20 O ATOM 231 CB GLN A 17 -1.660 -9.038 -13.075 1.00 14.43 C ATOM 232 CG GLN A 17 -2.993 -8.349 -13.323 1.00 22.21 C ATOM 233 CD GLN A 17 -2.955 -6.869 -12.997 1.00 64.13 C ATOM 234 OE1 GLN A 17 -3.238 -6.027 -13.849 1.00 52.34 O ATOM 235 NE2 GLN A 17 -2.603 -6.544 -11.759 1.00 30.03 N ATOM 0 H GLN A 17 0.500 -10.229 -13.154 1.00 53.52 H new ATOM 0 HA GLN A 17 -1.038 -9.088 -15.132 1.00 3.35 H new ATOM 0 HB2 GLN A 17 -1.826 -10.112 -12.989 1.00 14.43 H new ATOM 0 HB3 GLN A 17 -1.258 -8.700 -12.120 1.00 14.43 H new ATOM 0 HG2 GLN A 17 -3.276 -8.480 -14.367 1.00 22.21 H new ATOM 0 HG3 GLN A 17 -3.764 -8.830 -12.721 1.00 22.21 H new ATOM 0 HE21 GLN A 17 -2.377 -7.275 -11.085 1.00 30.03 H new ATOM 0 HE22 GLN A 17 -2.559 -5.563 -11.482 1.00 30.03 H new ATOM 244 N LYS A 18 0.251 -6.759 -13.155 1.00 21.33 N ATOM 245 CA LYS A 18 0.610 -5.348 -13.092 1.00 1.53 C ATOM 246 C LYS A 18 1.446 -4.944 -14.302 1.00 62.21 C ATOM 247 O LYS A 18 1.156 -3.948 -14.966 1.00 2.35 O ATOM 248 CB LYS A 18 1.383 -5.054 -11.804 1.00 11.31 C ATOM 249 CG LYS A 18 0.524 -4.459 -10.701 1.00 51.04 C ATOM 250 CD LYS A 18 1.260 -4.437 -9.372 1.00 15.10 C ATOM 251 CE LYS A 18 1.995 -3.122 -9.164 1.00 13.24 C ATOM 252 NZ LYS A 18 1.972 -2.694 -7.737 1.00 50.45 N ATOM 0 H LYS A 18 0.460 -7.285 -12.306 1.00 21.33 H new ATOM 0 HA LYS A 18 -0.311 -4.765 -13.098 1.00 1.53 H new ATOM 0 HB2 LYS A 18 1.835 -5.978 -11.443 1.00 11.31 H new ATOM 0 HB3 LYS A 18 2.199 -4.367 -12.029 1.00 11.31 H new ATOM 0 HG2 LYS A 18 0.232 -3.445 -10.973 1.00 51.04 H new ATOM 0 HG3 LYS A 18 -0.394 -5.039 -10.600 1.00 51.04 H new ATOM 0 HD2 LYS A 18 0.550 -4.591 -8.559 1.00 15.10 H new ATOM 0 HD3 LYS A 18 1.971 -5.262 -9.335 1.00 15.10 H new ATOM 0 HE2 LYS A 18 3.028 -3.227 -9.495 1.00 13.24 H new ATOM 0 HE3 LYS A 18 1.539 -2.349 -9.783 1.00 13.24 H new ATOM 0 HZ1 LYS A 18 2.483 -1.794 -7.636 1.00 50.45 H new ATOM 0 HZ2 LYS A 18 0.987 -2.569 -7.428 1.00 50.45 H new ATOM 0 HZ3 LYS A 18 2.430 -3.420 -7.149 1.00 50.45 H new ATOM 266 N LEU A 19 2.483 -5.724 -14.585 1.00 64.43 N ATOM 267 CA LEU A 19 3.361 -5.449 -15.718 1.00 20.24 C ATOM 268 C LEU A 19 2.571 -5.411 -17.022 1.00 63.31 C ATOM 269 O LEU A 19 2.762 -4.520 -17.850 1.00 30.32 O ATOM 270 CB LEU A 19 4.461 -6.509 -15.805 1.00 1.43 C ATOM 271 CG LEU A 19 5.685 -6.280 -14.916 1.00 75.43 C ATOM 272 CD1 LEU A 19 6.793 -5.596 -15.700 1.00 42.42 C ATOM 273 CD2 LEU A 19 5.309 -5.459 -13.692 1.00 14.41 C ATOM 0 H LEU A 19 2.737 -6.552 -14.046 1.00 64.43 H new ATOM 0 HA LEU A 19 3.818 -4.472 -15.563 1.00 20.24 H new ATOM 0 HB2 LEU A 19 4.027 -7.476 -15.550 1.00 1.43 H new ATOM 0 HB3 LEU A 19 4.796 -6.573 -16.840 1.00 1.43 H new ATOM 0 HG LEU A 19 6.052 -7.249 -14.579 1.00 75.43 H new ATOM 0 HD11 LEU A 19 7.655 -5.441 -15.052 1.00 42.42 H new ATOM 0 HD12 LEU A 19 7.081 -6.222 -16.544 1.00 42.42 H new ATOM 0 HD13 LEU A 19 6.438 -4.633 -16.067 1.00 42.42 H new ATOM 0 HD21 LEU A 19 6.192 -5.306 -13.071 1.00 14.41 H new ATOM 0 HD22 LEU A 19 4.916 -4.493 -14.009 1.00 14.41 H new ATOM 0 HD23 LEU A 19 4.549 -5.989 -13.118 1.00 14.41 H new ATOM 285 N VAL A 20 1.682 -6.384 -17.198 1.00 1.40 N ATOM 286 CA VAL A 20 0.860 -6.460 -18.400 1.00 45.20 C ATOM 287 C VAL A 20 0.110 -5.154 -18.636 1.00 72.14 C ATOM 288 O VAL A 20 0.079 -4.638 -19.753 1.00 54.53 O ATOM 289 CB VAL A 20 -0.155 -7.615 -18.313 1.00 51.44 C ATOM 290 CG1 VAL A 20 -1.287 -7.406 -19.308 1.00 63.53 C ATOM 291 CG2 VAL A 20 0.535 -8.949 -18.550 1.00 61.41 C ATOM 0 H VAL A 20 1.513 -7.130 -16.523 1.00 1.40 H new ATOM 0 HA VAL A 20 1.536 -6.643 -19.235 1.00 45.20 H new ATOM 0 HB VAL A 20 -0.582 -7.627 -17.310 1.00 51.44 H new ATOM 0 HG11 VAL A 20 -1.995 -8.232 -19.233 1.00 63.53 H new ATOM 0 HG12 VAL A 20 -1.798 -6.469 -19.087 1.00 63.53 H new ATOM 0 HG13 VAL A 20 -0.881 -7.368 -20.319 1.00 63.53 H new ATOM 0 HG21 VAL A 20 -0.197 -9.754 -18.485 1.00 61.41 H new ATOM 0 HG22 VAL A 20 0.991 -8.952 -19.540 1.00 61.41 H new ATOM 0 HG23 VAL A 20 1.307 -9.099 -17.795 1.00 61.41 H new ATOM 301 N SER A 21 -0.494 -4.625 -17.577 1.00 42.20 N ATOM 302 CA SER A 21 -1.248 -3.380 -17.669 1.00 63.15 C ATOM 303 C SER A 21 -0.356 -2.239 -18.151 1.00 32.34 C ATOM 304 O SER A 21 -0.742 -1.463 -19.024 1.00 10.44 O ATOM 305 CB SER A 21 -1.859 -3.027 -16.312 1.00 62.20 C ATOM 306 OG SER A 21 -2.741 -4.044 -15.870 1.00 23.42 O ATOM 0 H SER A 21 -0.476 -5.039 -16.645 1.00 42.20 H new ATOM 0 HA SER A 21 -2.050 -3.522 -18.394 1.00 63.15 H new ATOM 0 HB2 SER A 21 -1.066 -2.885 -15.578 1.00 62.20 H new ATOM 0 HB3 SER A 21 -2.397 -2.082 -16.387 1.00 62.20 H new ATOM 0 HG SER A 21 -2.402 -4.431 -15.036 1.00 23.42 H new ATOM 312 N GLN A 22 0.838 -2.146 -17.574 1.00 33.21 N ATOM 313 CA GLN A 22 1.784 -1.100 -17.943 1.00 23.31 C ATOM 314 C GLN A 22 2.041 -1.104 -19.446 1.00 71.12 C ATOM 315 O GLN A 22 2.005 -0.058 -20.094 1.00 51.43 O ATOM 316 CB GLN A 22 3.102 -1.286 -17.188 1.00 73.11 C ATOM 317 CG GLN A 22 2.947 -1.248 -15.676 1.00 44.33 C ATOM 318 CD GLN A 22 1.962 -0.191 -15.217 1.00 21.11 C ATOM 319 OE1 GLN A 22 0.876 -0.508 -14.730 1.00 25.11 O ATOM 320 NE2 GLN A 22 2.336 1.074 -15.369 1.00 61.25 N ATOM 0 H GLN A 22 1.173 -2.782 -16.850 1.00 33.21 H new ATOM 0 HA GLN A 22 1.349 -0.139 -17.670 1.00 23.31 H new ATOM 0 HB2 GLN A 22 3.545 -2.240 -17.476 1.00 73.11 H new ATOM 0 HB3 GLN A 22 3.799 -0.506 -17.493 1.00 73.11 H new ATOM 0 HG2 GLN A 22 2.616 -2.225 -15.324 1.00 44.33 H new ATOM 0 HG3 GLN A 22 3.918 -1.057 -15.220 1.00 44.33 H new ATOM 0 HE21 GLN A 22 3.245 1.292 -15.777 1.00 61.25 H new ATOM 0 HE22 GLN A 22 1.714 1.828 -15.077 1.00 61.25 H new ATOM 329 N ILE A 23 2.300 -2.286 -19.994 1.00 60.52 N ATOM 330 CA ILE A 23 2.562 -2.426 -21.421 1.00 51.43 C ATOM 331 C ILE A 23 1.346 -2.018 -22.246 1.00 14.33 C ATOM 332 O ILE A 23 1.481 -1.464 -23.336 1.00 73.23 O ATOM 333 CB ILE A 23 2.953 -3.871 -21.784 1.00 13.53 C ATOM 334 CG1 ILE A 23 4.249 -4.265 -21.074 1.00 3.25 C ATOM 335 CG2 ILE A 23 3.102 -4.017 -23.291 1.00 2.43 C ATOM 336 CD1 ILE A 23 4.123 -5.518 -20.236 1.00 74.23 C ATOM 0 H ILE A 23 2.334 -3.161 -19.471 1.00 60.52 H new ATOM 0 HA ILE A 23 3.396 -1.764 -21.654 1.00 51.43 H new ATOM 0 HB ILE A 23 2.160 -4.541 -21.451 1.00 13.53 H new ATOM 0 HG12 ILE A 23 5.031 -4.413 -21.819 1.00 3.25 H new ATOM 0 HG13 ILE A 23 4.569 -3.441 -20.436 1.00 3.25 H new ATOM 0 HG21 ILE A 23 3.379 -5.044 -23.532 1.00 2.43 H new ATOM 0 HG22 ILE A 23 2.157 -3.773 -23.775 1.00 2.43 H new ATOM 0 HG23 ILE A 23 3.878 -3.339 -23.647 1.00 2.43 H new ATOM 0 HD11 ILE A 23 5.080 -5.737 -19.762 1.00 74.23 H new ATOM 0 HD12 ILE A 23 3.364 -5.367 -19.468 1.00 74.23 H new ATOM 0 HD13 ILE A 23 3.834 -6.354 -20.873 1.00 74.23 H new ATOM 348 N GLU A 24 0.158 -2.294 -21.715 1.00 63.04 N ATOM 349 CA GLU A 24 -1.082 -1.955 -22.403 1.00 12.54 C ATOM 350 C GLU A 24 -1.337 -0.451 -22.355 1.00 4.42 C ATOM 351 O GLU A 24 -1.932 0.118 -23.270 1.00 11.32 O ATOM 352 CB GLU A 24 -2.260 -2.702 -21.775 1.00 32.43 C ATOM 353 CG GLU A 24 -3.263 -3.222 -22.791 1.00 64.33 C ATOM 354 CD GLU A 24 -4.630 -2.585 -22.640 1.00 74.44 C ATOM 355 OE1 GLU A 24 -4.815 -1.451 -23.129 1.00 63.45 O ATOM 356 OE2 GLU A 24 -5.517 -3.222 -22.033 1.00 23.01 O ATOM 0 H GLU A 24 0.029 -2.751 -20.812 1.00 63.04 H new ATOM 0 HA GLU A 24 -0.983 -2.257 -23.446 1.00 12.54 H new ATOM 0 HB2 GLU A 24 -1.878 -3.540 -21.192 1.00 32.43 H new ATOM 0 HB3 GLU A 24 -2.772 -2.037 -21.080 1.00 32.43 H new ATOM 0 HG2 GLU A 24 -2.887 -3.033 -23.797 1.00 64.33 H new ATOM 0 HG3 GLU A 24 -3.356 -4.303 -22.684 1.00 64.33 H new ATOM 363 N ASP A 25 -0.882 0.186 -21.282 1.00 4.45 N ATOM 364 CA ASP A 25 -1.059 1.624 -21.113 1.00 42.14 C ATOM 365 C ASP A 25 -0.142 2.398 -22.055 1.00 53.45 C ATOM 366 O ASP A 25 -0.578 3.323 -22.740 1.00 53.33 O ATOM 367 CB ASP A 25 -0.780 2.028 -19.665 1.00 33.23 C ATOM 368 CG ASP A 25 -1.298 3.415 -19.341 1.00 14.34 C ATOM 369 OD1 ASP A 25 -0.828 4.386 -19.970 1.00 21.33 O ATOM 370 OD2 ASP A 25 -2.174 3.531 -18.457 1.00 62.31 O ATOM 0 H ASP A 25 -0.388 -0.271 -20.516 1.00 4.45 H new ATOM 0 HA ASP A 25 -2.093 1.869 -21.357 1.00 42.14 H new ATOM 0 HB2 ASP A 25 -1.242 1.305 -18.993 1.00 33.23 H new ATOM 0 HB3 ASP A 25 0.294 1.992 -19.481 1.00 33.23 H new ATOM 375 N ALA A 26 1.130 2.014 -22.084 1.00 13.44 N ATOM 376 CA ALA A 26 2.107 2.672 -22.942 1.00 23.21 C ATOM 377 C ALA A 26 1.725 2.538 -24.412 1.00 63.41 C ATOM 378 O ALA A 26 1.764 3.511 -25.164 1.00 71.23 O ATOM 379 CB ALA A 26 3.494 2.095 -22.700 1.00 63.01 C ATOM 0 H ALA A 26 1.508 1.250 -21.523 1.00 13.44 H new ATOM 0 HA ALA A 26 2.118 3.733 -22.692 1.00 23.21 H new ATOM 0 HB1 ALA A 26 4.214 2.595 -23.347 1.00 63.01 H new ATOM 0 HB2 ALA A 26 3.775 2.248 -21.658 1.00 63.01 H new ATOM 0 HB3 ALA A 26 3.488 1.028 -22.921 1.00 63.01 H new ATOM 385 N MET A 27 1.358 1.326 -24.815 1.00 34.42 N ATOM 386 CA MET A 27 0.968 1.065 -26.196 1.00 1.22 C ATOM 387 C MET A 27 -0.245 1.904 -26.586 1.00 62.30 C ATOM 388 O MET A 27 -0.271 2.515 -27.654 1.00 45.32 O ATOM 389 CB MET A 27 0.659 -0.421 -26.390 1.00 2.45 C ATOM 390 CG MET A 27 1.574 -1.106 -27.391 1.00 64.11 C ATOM 391 SD MET A 27 0.704 -2.303 -28.422 1.00 1.43 S ATOM 392 CE MET A 27 -0.493 -1.244 -29.232 1.00 25.51 C ATOM 0 H MET A 27 1.322 0.509 -24.205 1.00 34.42 H new ATOM 0 HA MET A 27 1.802 1.342 -26.841 1.00 1.22 H new ATOM 0 HB2 MET A 27 0.740 -0.929 -25.429 1.00 2.45 H new ATOM 0 HB3 MET A 27 -0.374 -0.529 -26.721 1.00 2.45 H new ATOM 0 HG2 MET A 27 2.038 -0.353 -28.028 1.00 64.11 H new ATOM 0 HG3 MET A 27 2.379 -1.610 -26.856 1.00 64.11 H new ATOM 0 HE1 MET A 27 -0.685 -1.616 -30.238 1.00 25.51 H new ATOM 0 HE2 MET A 27 -1.422 -1.242 -28.662 1.00 25.51 H new ATOM 0 HE3 MET A 27 -0.101 -0.229 -29.289 1.00 25.51 H new ATOM 402 N ARG A 28 -1.248 1.927 -25.714 1.00 44.42 N ATOM 403 CA ARG A 28 -2.464 2.690 -25.969 1.00 62.20 C ATOM 404 C ARG A 28 -2.133 4.133 -26.337 1.00 55.31 C ATOM 405 O ARG A 28 -2.538 4.625 -27.391 1.00 3.10 O ATOM 406 CB ARG A 28 -3.376 2.661 -24.741 1.00 42.22 C ATOM 407 CG ARG A 28 -4.539 3.636 -24.824 1.00 34.41 C ATOM 408 CD ARG A 28 -5.856 2.962 -24.471 1.00 13.10 C ATOM 409 NE ARG A 28 -6.954 3.921 -24.379 1.00 71.24 N ATOM 410 CZ ARG A 28 -8.236 3.571 -24.362 1.00 5.24 C ATOM 411 NH1 ARG A 28 -8.578 2.292 -24.428 1.00 52.14 N ATOM 412 NH2 ARG A 28 -9.177 4.502 -24.276 1.00 53.14 N ATOM 0 H ARG A 28 -1.242 1.426 -24.825 1.00 44.42 H new ATOM 0 HA ARG A 28 -2.983 2.229 -26.809 1.00 62.20 H new ATOM 0 HB2 ARG A 28 -3.767 1.652 -24.613 1.00 42.22 H new ATOM 0 HB3 ARG A 28 -2.785 2.888 -23.854 1.00 42.22 H new ATOM 0 HG2 ARG A 28 -4.364 4.472 -24.147 1.00 34.41 H new ATOM 0 HG3 ARG A 28 -4.598 4.049 -25.831 1.00 34.41 H new ATOM 0 HD2 ARG A 28 -6.093 2.211 -25.225 1.00 13.10 H new ATOM 0 HD3 ARG A 28 -5.752 2.438 -23.521 1.00 13.10 H new ATOM 0 HE ARG A 28 -6.724 4.913 -24.325 1.00 71.24 H new ATOM 0 HH11 ARG A 28 -7.857 1.574 -24.492 1.00 52.14 H new ATOM 0 HH12 ARG A 28 -9.563 2.026 -24.415 1.00 52.14 H new ATOM 0 HH21 ARG A 28 -8.917 5.487 -24.223 1.00 53.14 H new ATOM 0 HH22 ARG A 28 -10.161 4.233 -24.263 1.00 53.14 H new ATOM 426 N LYS A 29 -1.397 4.808 -25.461 1.00 65.12 N ATOM 427 CA LYS A 29 -1.010 6.195 -25.693 1.00 34.33 C ATOM 428 C LYS A 29 0.048 6.289 -26.787 1.00 52.43 C ATOM 429 O LYS A 29 0.259 7.353 -27.369 1.00 51.00 O ATOM 430 CB LYS A 29 -0.480 6.821 -24.401 1.00 34.33 C ATOM 431 CG LYS A 29 -1.360 7.935 -23.859 1.00 63.52 C ATOM 432 CD LYS A 29 -0.647 8.733 -22.781 1.00 12.04 C ATOM 433 CE LYS A 29 -0.223 10.102 -23.289 1.00 41.22 C ATOM 434 NZ LYS A 29 -1.394 10.939 -23.672 1.00 62.12 N ATOM 0 H LYS A 29 -1.056 4.417 -24.583 1.00 65.12 H new ATOM 0 HA LYS A 29 -1.894 6.743 -26.019 1.00 34.33 H new ATOM 0 HB2 LYS A 29 -0.384 6.044 -23.643 1.00 34.33 H new ATOM 0 HB3 LYS A 29 0.520 7.215 -24.582 1.00 34.33 H new ATOM 0 HG2 LYS A 29 -1.650 8.599 -24.673 1.00 63.52 H new ATOM 0 HG3 LYS A 29 -2.277 7.510 -23.452 1.00 63.52 H new ATOM 0 HD2 LYS A 29 -1.304 8.851 -21.920 1.00 12.04 H new ATOM 0 HD3 LYS A 29 0.230 8.183 -22.440 1.00 12.04 H new ATOM 0 HE2 LYS A 29 0.352 10.614 -22.517 1.00 41.22 H new ATOM 0 HE3 LYS A 29 0.435 9.982 -24.150 1.00 41.22 H new ATOM 0 HZ1 LYS A 29 -1.161 11.944 -23.539 1.00 62.12 H new ATOM 0 HZ2 LYS A 29 -1.631 10.768 -24.670 1.00 62.12 H new ATOM 0 HZ3 LYS A 29 -2.209 10.690 -23.075 1.00 62.12 H new ATOM 448 N ALA A 30 0.709 5.170 -27.063 1.00 51.03 N ATOM 449 CA ALA A 30 1.742 5.127 -28.090 1.00 62.44 C ATOM 450 C ALA A 30 1.129 5.121 -29.486 1.00 52.24 C ATOM 451 O ALA A 30 1.753 5.561 -30.451 1.00 52.20 O ATOM 452 CB ALA A 30 2.628 3.905 -27.896 1.00 43.03 C ATOM 0 H ALA A 30 0.547 4.281 -26.590 1.00 51.03 H new ATOM 0 HA ALA A 30 2.353 6.025 -27.994 1.00 62.44 H new ATOM 0 HB1 ALA A 30 3.395 3.885 -28.670 1.00 43.03 H new ATOM 0 HB2 ALA A 30 3.102 3.952 -26.916 1.00 43.03 H new ATOM 0 HB3 ALA A 30 2.022 3.002 -27.963 1.00 43.03 H new ATOM 458 N GLY A 31 -0.098 4.619 -29.587 1.00 14.01 N ATOM 459 CA GLY A 31 -0.775 4.565 -30.869 1.00 51.15 C ATOM 460 C GLY A 31 0.066 3.900 -31.941 1.00 34.40 C ATOM 461 O GLY A 31 0.706 4.575 -32.747 1.00 14.10 O ATOM 0 H GLY A 31 -0.635 4.249 -28.803 1.00 14.01 H new ATOM 0 HA2 GLY A 31 -1.713 4.021 -30.758 1.00 51.15 H new ATOM 0 HA3 GLY A 31 -1.028 5.577 -31.186 1.00 51.15 H new ATOM 563 N LYS A 39 -0.799 -7.906 -24.011 1.00 30.30 N ATOM 564 CA LYS A 39 -0.880 -9.276 -23.518 1.00 62.33 C ATOM 565 C LYS A 39 0.091 -10.182 -24.269 1.00 21.44 C ATOM 566 O LYS A 39 0.780 -11.005 -23.665 1.00 32.12 O ATOM 567 CB LYS A 39 -2.307 -9.809 -23.664 1.00 11.04 C ATOM 568 CG LYS A 39 -3.300 -9.155 -22.718 1.00 24.22 C ATOM 569 CD LYS A 39 -4.466 -10.078 -22.408 1.00 21.50 C ATOM 570 CE LYS A 39 -4.111 -11.078 -21.318 1.00 13.14 C ATOM 571 NZ LYS A 39 -4.108 -10.449 -19.968 1.00 13.50 N ATOM 0 HA LYS A 39 -0.606 -9.273 -22.463 1.00 62.33 H new ATOM 0 HB2 LYS A 39 -2.640 -9.655 -24.690 1.00 11.04 H new ATOM 0 HB3 LYS A 39 -2.304 -10.885 -23.488 1.00 11.04 H new ATOM 0 HG2 LYS A 39 -2.795 -8.881 -21.792 1.00 24.22 H new ATOM 0 HG3 LYS A 39 -3.673 -8.232 -23.162 1.00 24.22 H new ATOM 0 HD2 LYS A 39 -5.326 -9.487 -22.094 1.00 21.50 H new ATOM 0 HD3 LYS A 39 -4.759 -10.612 -23.312 1.00 21.50 H new ATOM 0 HE2 LYS A 39 -4.825 -11.901 -21.334 1.00 13.14 H new ATOM 0 HE3 LYS A 39 -3.129 -11.504 -21.522 1.00 13.14 H new ATOM 0 HZ1 LYS A 39 -4.133 -11.191 -19.239 1.00 13.50 H new ATOM 0 HZ2 LYS A 39 -3.246 -9.879 -19.853 1.00 13.50 H new ATOM 0 HZ3 LYS A 39 -4.943 -9.838 -19.868 1.00 13.50 H new ATOM 585 N ASP A 40 0.142 -10.025 -25.587 1.00 35.13 N ATOM 586 CA ASP A 40 1.030 -10.827 -26.419 1.00 64.50 C ATOM 587 C ASP A 40 2.485 -10.417 -26.214 1.00 1.33 C ATOM 588 O ASP A 40 3.388 -11.252 -26.257 1.00 11.23 O ATOM 589 CB ASP A 40 0.650 -10.684 -27.894 1.00 23.34 C ATOM 590 CG ASP A 40 -0.121 -11.882 -28.411 1.00 74.15 C ATOM 591 OD1 ASP A 40 0.521 -12.846 -28.878 1.00 44.15 O ATOM 592 OD2 ASP A 40 -1.368 -11.856 -28.349 1.00 32.20 O ATOM 0 H ASP A 40 -0.422 -9.349 -26.102 1.00 35.13 H new ATOM 0 HA ASP A 40 0.920 -11.870 -26.123 1.00 64.50 H new ATOM 0 HB2 ASP A 40 0.049 -9.784 -28.026 1.00 23.34 H new ATOM 0 HB3 ASP A 40 1.554 -10.553 -28.488 1.00 23.34 H new ATOM 597 N MET A 41 2.704 -9.125 -25.991 1.00 41.24 N ATOM 598 CA MET A 41 4.050 -8.604 -25.779 1.00 55.34 C ATOM 599 C MET A 41 4.624 -9.104 -24.458 1.00 3.21 C ATOM 600 O MET A 41 5.777 -9.531 -24.395 1.00 14.34 O ATOM 601 CB MET A 41 4.036 -7.074 -25.796 1.00 55.15 C ATOM 602 CG MET A 41 4.504 -6.477 -27.114 1.00 12.45 C ATOM 603 SD MET A 41 3.139 -5.887 -28.133 1.00 55.11 S ATOM 604 CE MET A 41 3.146 -7.104 -29.447 1.00 25.43 C ATOM 0 H MET A 41 1.968 -8.420 -25.952 1.00 41.24 H new ATOM 0 HA MET A 41 4.684 -8.963 -26.590 1.00 55.34 H new ATOM 0 HB2 MET A 41 3.024 -6.726 -25.587 1.00 55.15 H new ATOM 0 HB3 MET A 41 4.673 -6.704 -24.992 1.00 55.15 H new ATOM 0 HG2 MET A 41 5.185 -5.650 -26.912 1.00 12.45 H new ATOM 0 HG3 MET A 41 5.068 -7.227 -27.668 1.00 12.45 H new ATOM 0 HE1 MET A 41 2.354 -6.874 -30.160 1.00 25.43 H new ATOM 0 HE2 MET A 41 4.110 -7.084 -29.956 1.00 25.43 H new ATOM 0 HE3 MET A 41 2.978 -8.095 -29.026 1.00 25.43 H new ATOM 614 N GLU A 42 3.814 -9.047 -23.406 1.00 33.22 N ATOM 615 CA GLU A 42 4.244 -9.494 -22.086 1.00 52.20 C ATOM 616 C GLU A 42 4.589 -10.980 -22.100 1.00 73.23 C ATOM 617 O GLU A 42 5.692 -11.376 -21.724 1.00 33.15 O ATOM 618 CB GLU A 42 3.151 -9.223 -21.050 1.00 51.51 C ATOM 619 CG GLU A 42 3.685 -8.726 -19.717 1.00 64.50 C ATOM 620 CD GLU A 42 3.511 -9.742 -18.604 1.00 52.33 C ATOM 621 OE1 GLU A 42 3.458 -10.952 -18.907 1.00 44.13 O ATOM 622 OE2 GLU A 42 3.427 -9.325 -17.430 1.00 31.21 O ATOM 0 H GLU A 42 2.857 -8.696 -23.442 1.00 33.22 H new ATOM 0 HA GLU A 42 5.139 -8.934 -21.815 1.00 52.20 H new ATOM 0 HB2 GLU A 42 2.457 -8.485 -21.452 1.00 51.51 H new ATOM 0 HB3 GLU A 42 2.583 -10.139 -20.886 1.00 51.51 H new ATOM 0 HG2 GLU A 42 4.743 -8.484 -19.821 1.00 64.50 H new ATOM 0 HG3 GLU A 42 3.172 -7.803 -19.445 1.00 64.50 H new ATOM 629 N SER A 43 3.637 -11.798 -22.537 1.00 73.43 N ATOM 630 CA SER A 43 3.837 -13.242 -22.597 1.00 1.42 C ATOM 631 C SER A 43 5.128 -13.581 -23.335 1.00 43.34 C ATOM 632 O SER A 43 5.916 -14.412 -22.883 1.00 1.13 O ATOM 633 CB SER A 43 2.649 -13.915 -23.287 1.00 43.44 C ATOM 634 OG SER A 43 2.697 -15.322 -23.128 1.00 43.12 O ATOM 0 H SER A 43 2.719 -11.486 -22.855 1.00 73.43 H new ATOM 0 HA SER A 43 3.914 -13.616 -21.576 1.00 1.42 H new ATOM 0 HB2 SER A 43 1.718 -13.531 -22.871 1.00 43.44 H new ATOM 0 HB3 SER A 43 2.652 -13.665 -24.348 1.00 43.44 H new ATOM 0 HG SER A 43 1.926 -15.728 -23.577 1.00 43.12 H new ATOM 640 N HIS A 44 5.338 -12.931 -24.476 1.00 5.12 N ATOM 641 CA HIS A 44 6.534 -13.162 -25.278 1.00 63.33 C ATOM 642 C HIS A 44 7.796 -12.890 -24.465 1.00 12.34 C ATOM 643 O HIS A 44 8.712 -13.711 -24.427 1.00 43.24 O ATOM 644 CB HIS A 44 6.516 -12.277 -26.525 1.00 65.41 C ATOM 645 CG HIS A 44 7.665 -12.528 -27.454 1.00 12.44 C ATOM 646 ND1 HIS A 44 7.586 -13.379 -28.535 1.00 63.31 N ATOM 647 CD2 HIS A 44 8.924 -12.031 -27.458 1.00 52.34 C ATOM 648 CE1 HIS A 44 8.748 -13.397 -29.164 1.00 51.01 C ATOM 649 NE2 HIS A 44 9.577 -12.587 -28.531 1.00 12.50 N ATOM 0 H HIS A 44 4.696 -12.241 -24.865 1.00 5.12 H new ATOM 0 HA HIS A 44 6.539 -14.208 -25.584 1.00 63.33 H new ATOM 0 HB2 HIS A 44 5.582 -12.440 -27.063 1.00 65.41 H new ATOM 0 HB3 HIS A 44 6.529 -11.231 -26.219 1.00 65.41 H new ATOM 0 HD2 HIS A 44 9.338 -11.328 -26.750 1.00 52.34 H new ATOM 0 HE1 HIS A 44 8.980 -13.976 -30.046 1.00 51.01 H new ATOM 0 HE2 HIS A 44 10.545 -12.404 -28.796 1.00 12.50 H new ATOM 657 N VAL A 45 7.836 -11.731 -23.814 1.00 41.05 N ATOM 658 CA VAL A 45 8.985 -11.350 -23.001 1.00 73.22 C ATOM 659 C VAL A 45 9.193 -12.329 -21.851 1.00 75.21 C ATOM 660 O VAL A 45 10.310 -12.780 -21.599 1.00 44.52 O ATOM 661 CB VAL A 45 8.821 -9.930 -22.428 1.00 52.15 C ATOM 662 CG1 VAL A 45 10.084 -9.500 -21.698 1.00 14.43 C ATOM 663 CG2 VAL A 45 8.474 -8.946 -23.536 1.00 24.12 C ATOM 0 H VAL A 45 7.086 -11.040 -23.834 1.00 41.05 H new ATOM 0 HA VAL A 45 9.857 -11.371 -23.655 1.00 73.22 H new ATOM 0 HB VAL A 45 8.001 -9.938 -21.710 1.00 52.15 H new ATOM 0 HG11 VAL A 45 9.950 -8.494 -21.300 1.00 14.43 H new ATOM 0 HG12 VAL A 45 10.284 -10.191 -20.879 1.00 14.43 H new ATOM 0 HG13 VAL A 45 10.925 -9.506 -22.391 1.00 14.43 H new ATOM 0 HG21 VAL A 45 8.362 -7.947 -23.114 1.00 24.12 H new ATOM 0 HG22 VAL A 45 9.272 -8.938 -24.279 1.00 24.12 H new ATOM 0 HG23 VAL A 45 7.540 -9.247 -24.010 1.00 24.12 H new ATOM 673 N PHE A 46 8.108 -12.656 -21.156 1.00 0.41 N ATOM 674 CA PHE A 46 8.171 -13.582 -20.031 1.00 51.32 C ATOM 675 C PHE A 46 8.859 -14.882 -20.435 1.00 63.13 C ATOM 676 O PHE A 46 9.638 -15.450 -19.668 1.00 74.52 O ATOM 677 CB PHE A 46 6.764 -13.878 -19.508 1.00 10.54 C ATOM 678 CG PHE A 46 6.740 -14.325 -18.074 1.00 13.31 C ATOM 679 CD1 PHE A 46 6.957 -15.653 -17.745 1.00 1.12 C ATOM 680 CD2 PHE A 46 6.499 -13.417 -17.055 1.00 50.33 C ATOM 681 CE1 PHE A 46 6.936 -16.068 -16.426 1.00 52.44 C ATOM 682 CE2 PHE A 46 6.477 -13.826 -15.735 1.00 50.52 C ATOM 683 CZ PHE A 46 6.694 -15.153 -15.420 1.00 44.35 C ATOM 0 H PHE A 46 7.175 -12.294 -21.352 1.00 0.41 H new ATOM 0 HA PHE A 46 8.755 -13.113 -19.239 1.00 51.32 H new ATOM 0 HB2 PHE A 46 6.151 -12.983 -19.612 1.00 10.54 H new ATOM 0 HB3 PHE A 46 6.309 -14.650 -20.129 1.00 10.54 H new ATOM 0 HD1 PHE A 46 7.145 -16.373 -18.528 1.00 1.12 H new ATOM 0 HD2 PHE A 46 6.326 -12.378 -17.295 1.00 50.33 H new ATOM 0 HE1 PHE A 46 7.109 -17.106 -16.183 1.00 52.44 H new ATOM 0 HE2 PHE A 46 6.290 -13.108 -14.950 1.00 50.52 H new ATOM 0 HZ PHE A 46 6.675 -15.475 -14.389 1.00 44.35 H new ATOM 693 N LEU A 47 8.567 -15.348 -21.644 1.00 72.24 N ATOM 694 CA LEU A 47 9.157 -16.582 -22.152 1.00 35.20 C ATOM 695 C LEU A 47 10.519 -16.315 -22.783 1.00 60.15 C ATOM 696 O LEU A 47 11.304 -17.237 -23.007 1.00 32.25 O ATOM 697 CB LEU A 47 8.225 -17.232 -23.177 1.00 2.21 C ATOM 698 CG LEU A 47 7.179 -18.196 -22.617 1.00 30.11 C ATOM 699 CD1 LEU A 47 6.014 -18.339 -23.583 1.00 75.43 C ATOM 700 CD2 LEU A 47 7.805 -19.553 -22.328 1.00 53.10 C ATOM 0 H LEU A 47 7.925 -14.890 -22.291 1.00 72.24 H new ATOM 0 HA LEU A 47 9.294 -17.263 -21.312 1.00 35.20 H new ATOM 0 HB2 LEU A 47 7.707 -16.441 -23.720 1.00 2.21 H new ATOM 0 HB3 LEU A 47 8.835 -17.771 -23.902 1.00 2.21 H new ATOM 0 HG LEU A 47 6.799 -17.787 -21.681 1.00 30.11 H new ATOM 0 HD11 LEU A 47 5.279 -19.029 -23.168 1.00 75.43 H new ATOM 0 HD12 LEU A 47 5.550 -17.365 -23.739 1.00 75.43 H new ATOM 0 HD13 LEU A 47 6.377 -18.725 -24.536 1.00 75.43 H new ATOM 0 HD21 LEU A 47 7.046 -20.226 -21.930 1.00 53.10 H new ATOM 0 HD22 LEU A 47 8.212 -19.969 -23.249 1.00 53.10 H new ATOM 0 HD23 LEU A 47 8.605 -19.436 -21.597 1.00 53.10 H new ATOM 712 N LYS A 48 10.795 -15.047 -23.068 1.00 1.11 N ATOM 713 CA LYS A 48 12.064 -14.656 -23.670 1.00 61.23 C ATOM 714 C LYS A 48 13.098 -14.329 -22.598 1.00 13.55 C ATOM 715 O LYS A 48 14.287 -14.198 -22.887 1.00 73.41 O ATOM 716 CB LYS A 48 11.866 -13.448 -24.588 1.00 53.14 C ATOM 717 CG LYS A 48 12.939 -13.311 -25.654 1.00 4.11 C ATOM 718 CD LYS A 48 13.793 -12.074 -25.430 1.00 12.22 C ATOM 719 CE LYS A 48 14.677 -11.781 -26.633 1.00 33.05 C ATOM 720 NZ LYS A 48 16.090 -11.534 -26.235 1.00 24.21 N ATOM 0 H LYS A 48 10.156 -14.272 -22.891 1.00 1.11 H new ATOM 0 HA LYS A 48 12.431 -15.496 -24.259 1.00 61.23 H new ATOM 0 HB2 LYS A 48 10.893 -13.526 -25.072 1.00 53.14 H new ATOM 0 HB3 LYS A 48 11.849 -12.542 -23.983 1.00 53.14 H new ATOM 0 HG2 LYS A 48 13.573 -14.198 -25.649 1.00 4.11 H new ATOM 0 HG3 LYS A 48 12.472 -13.258 -26.637 1.00 4.11 H new ATOM 0 HD2 LYS A 48 13.149 -11.217 -25.233 1.00 12.22 H new ATOM 0 HD3 LYS A 48 14.415 -12.215 -24.546 1.00 12.22 H new ATOM 0 HE2 LYS A 48 14.636 -12.621 -27.327 1.00 33.05 H new ATOM 0 HE3 LYS A 48 14.292 -10.910 -27.164 1.00 33.05 H new ATOM 0 HZ1 LYS A 48 16.660 -11.338 -27.082 1.00 24.21 H new ATOM 0 HZ2 LYS A 48 16.132 -10.717 -25.593 1.00 24.21 H new ATOM 0 HZ3 LYS A 48 16.466 -12.374 -25.751 1.00 24.21 H new ATOM 734 N ALA A 49 12.636 -14.198 -21.358 1.00 44.10 N ATOM 735 CA ALA A 49 13.522 -13.889 -20.242 1.00 33.20 C ATOM 736 C ALA A 49 13.823 -15.137 -19.419 1.00 31.02 C ATOM 737 O ALA A 49 13.028 -16.077 -19.383 1.00 3.21 O ATOM 738 CB ALA A 49 12.906 -12.811 -19.363 1.00 4.51 C ATOM 0 H ALA A 49 11.654 -14.301 -21.101 1.00 44.10 H new ATOM 0 HA ALA A 49 14.463 -13.518 -20.648 1.00 33.20 H new ATOM 0 HB1 ALA A 49 13.578 -12.590 -18.534 1.00 4.51 H new ATOM 0 HB2 ALA A 49 12.747 -11.908 -19.952 1.00 4.51 H new ATOM 0 HB3 ALA A 49 11.951 -13.162 -18.972 1.00 4.51 H new ATOM 744 N LYS A 50 14.976 -15.141 -18.759 1.00 0.53 N ATOM 745 CA LYS A 50 15.383 -16.273 -17.935 1.00 1.53 C ATOM 746 C LYS A 50 15.188 -15.965 -16.453 1.00 73.55 C ATOM 747 O LYS A 50 15.015 -16.872 -15.638 1.00 1.01 O ATOM 748 CB LYS A 50 16.848 -16.625 -18.204 1.00 74.44 C ATOM 749 CG LYS A 50 17.026 -17.842 -19.096 1.00 72.10 C ATOM 750 CD LYS A 50 17.951 -17.546 -20.264 1.00 62.54 C ATOM 751 CE LYS A 50 18.820 -18.748 -20.605 1.00 54.25 C ATOM 752 NZ LYS A 50 19.808 -18.432 -21.674 1.00 74.41 N ATOM 0 H LYS A 50 15.646 -14.372 -18.779 1.00 0.53 H new ATOM 0 HA LYS A 50 14.756 -17.125 -18.197 1.00 1.53 H new ATOM 0 HB2 LYS A 50 17.339 -15.770 -18.668 1.00 74.44 H new ATOM 0 HB3 LYS A 50 17.350 -16.805 -17.254 1.00 74.44 H new ATOM 0 HG2 LYS A 50 17.431 -18.668 -18.510 1.00 72.10 H new ATOM 0 HG3 LYS A 50 16.055 -18.164 -19.472 1.00 72.10 H new ATOM 0 HD2 LYS A 50 17.360 -17.264 -21.135 1.00 62.54 H new ATOM 0 HD3 LYS A 50 18.586 -16.694 -20.020 1.00 62.54 H new ATOM 0 HE2 LYS A 50 19.347 -19.081 -19.711 1.00 54.25 H new ATOM 0 HE3 LYS A 50 18.187 -19.574 -20.928 1.00 54.25 H new ATOM 0 HZ1 LYS A 50 20.381 -19.276 -21.878 1.00 74.41 H new ATOM 0 HZ2 LYS A 50 19.305 -18.138 -22.536 1.00 74.41 H new ATOM 0 HZ3 LYS A 50 20.429 -17.661 -21.356 1.00 74.41 H new ATOM 766 N THR A 51 15.214 -14.681 -16.111 1.00 63.13 N ATOM 767 CA THR A 51 15.040 -14.255 -14.729 1.00 12.34 C ATOM 768 C THR A 51 14.208 -12.980 -14.647 1.00 43.32 C ATOM 769 O THR A 51 13.935 -12.340 -15.663 1.00 35.12 O ATOM 770 CB THR A 51 16.396 -14.014 -14.039 1.00 62.34 C ATOM 771 OG1 THR A 51 17.071 -12.913 -14.657 1.00 2.20 O ATOM 772 CG2 THR A 51 17.270 -15.258 -14.115 1.00 55.40 C ATOM 0 H THR A 51 15.354 -13.918 -16.773 1.00 63.13 H new ATOM 0 HA THR A 51 14.517 -15.061 -14.214 1.00 12.34 H new ATOM 0 HB THR A 51 16.209 -13.783 -12.990 1.00 62.34 H new ATOM 0 HG1 THR A 51 17.931 -12.765 -14.212 1.00 2.20 H new ATOM 0 HG21 THR A 51 18.222 -15.064 -13.621 1.00 55.40 H new ATOM 0 HG22 THR A 51 16.766 -16.088 -13.619 1.00 55.40 H new ATOM 0 HG23 THR A 51 17.448 -15.514 -15.159 1.00 55.40 H new ATOM 780 N ARG A 52 13.810 -12.615 -13.433 1.00 33.21 N ATOM 781 CA ARG A 52 13.009 -11.416 -13.220 1.00 14.04 C ATOM 782 C ARG A 52 13.710 -10.186 -13.788 1.00 11.54 C ATOM 783 O ARG A 52 13.065 -9.195 -14.131 1.00 42.42 O ATOM 784 CB ARG A 52 12.736 -11.218 -11.727 1.00 42.54 C ATOM 785 CG ARG A 52 13.945 -10.726 -10.948 1.00 32.13 C ATOM 786 CD ARG A 52 13.739 -10.877 -9.449 1.00 5.35 C ATOM 787 NE ARG A 52 14.789 -11.682 -8.830 1.00 64.05 N ATOM 788 CZ ARG A 52 16.038 -11.260 -8.665 1.00 11.12 C ATOM 789 NH1 ARG A 52 16.390 -10.047 -9.069 1.00 24.33 N ATOM 790 NH2 ARG A 52 16.937 -12.051 -8.093 1.00 72.35 N ATOM 0 H ARG A 52 14.029 -13.133 -12.582 1.00 33.21 H new ATOM 0 HA ARG A 52 12.061 -11.545 -13.742 1.00 14.04 H new ATOM 0 HB2 ARG A 52 11.921 -10.504 -11.607 1.00 42.54 H new ATOM 0 HB3 ARG A 52 12.398 -12.162 -11.299 1.00 42.54 H new ATOM 0 HG2 ARG A 52 14.829 -11.286 -11.253 1.00 32.13 H new ATOM 0 HG3 ARG A 52 14.132 -9.679 -11.187 1.00 32.13 H new ATOM 0 HD2 ARG A 52 13.717 -9.891 -8.985 1.00 5.35 H new ATOM 0 HD3 ARG A 52 12.770 -11.339 -9.261 1.00 5.35 H new ATOM 0 HE ARG A 52 14.550 -12.619 -8.507 1.00 64.05 H new ATOM 0 HH11 ARG A 52 15.701 -9.436 -9.508 1.00 24.33 H new ATOM 0 HH12 ARG A 52 17.349 -9.725 -8.941 1.00 24.33 H new ATOM 0 HH21 ARG A 52 16.669 -12.984 -7.780 1.00 72.35 H new ATOM 0 HH22 ARG A 52 17.896 -11.726 -7.967 1.00 72.35 H new ATOM 804 N ASP A 53 15.033 -10.256 -13.883 1.00 30.44 N ATOM 805 CA ASP A 53 15.822 -9.149 -14.409 1.00 41.13 C ATOM 806 C ASP A 53 15.693 -9.063 -15.927 1.00 11.11 C ATOM 807 O ASP A 53 15.359 -8.011 -16.472 1.00 23.42 O ATOM 808 CB ASP A 53 17.292 -9.311 -14.018 1.00 51.25 C ATOM 809 CG ASP A 53 17.836 -8.094 -13.296 1.00 23.31 C ATOM 810 OD1 ASP A 53 17.321 -7.772 -12.204 1.00 65.43 O ATOM 811 OD2 ASP A 53 18.778 -7.465 -13.821 1.00 53.45 O ATOM 0 H ASP A 53 15.582 -11.069 -13.602 1.00 30.44 H new ATOM 0 HA ASP A 53 15.439 -8.225 -13.977 1.00 41.13 H new ATOM 0 HB2 ASP A 53 17.401 -10.188 -13.379 1.00 51.25 H new ATOM 0 HB3 ASP A 53 17.885 -9.494 -14.914 1.00 51.25 H new ATOM 816 N GLU A 54 15.961 -10.176 -16.603 1.00 35.14 N ATOM 817 CA GLU A 54 15.876 -10.225 -18.057 1.00 52.25 C ATOM 818 C GLU A 54 14.525 -9.706 -18.541 1.00 52.24 C ATOM 819 O GLU A 54 14.444 -8.994 -19.543 1.00 35.30 O ATOM 820 CB GLU A 54 16.093 -11.655 -18.556 1.00 21.14 C ATOM 821 CG GLU A 54 16.294 -11.752 -20.059 1.00 35.44 C ATOM 822 CD GLU A 54 16.994 -13.032 -20.472 1.00 73.32 C ATOM 823 OE1 GLU A 54 17.787 -13.562 -19.667 1.00 31.33 O ATOM 824 OE2 GLU A 54 16.748 -13.504 -21.602 1.00 55.22 O ATOM 0 H GLU A 54 16.239 -11.055 -16.167 1.00 35.14 H new ATOM 0 HA GLU A 54 16.659 -9.584 -18.462 1.00 52.25 H new ATOM 0 HB2 GLU A 54 16.963 -12.078 -18.054 1.00 21.14 H new ATOM 0 HB3 GLU A 54 15.234 -12.264 -18.273 1.00 21.14 H new ATOM 0 HG2 GLU A 54 15.325 -11.695 -20.556 1.00 35.44 H new ATOM 0 HG3 GLU A 54 16.878 -10.897 -20.400 1.00 35.44 H new ATOM 831 N TYR A 55 13.467 -10.067 -17.824 1.00 23.54 N ATOM 832 CA TYR A 55 12.119 -9.642 -18.181 1.00 3.45 C ATOM 833 C TYR A 55 11.920 -8.159 -17.883 1.00 51.54 C ATOM 834 O TYR A 55 11.638 -7.365 -18.783 1.00 23.24 O ATOM 835 CB TYR A 55 11.082 -10.469 -17.420 1.00 21.51 C ATOM 836 CG TYR A 55 9.678 -9.917 -17.515 1.00 50.24 C ATOM 837 CD1 TYR A 55 8.900 -10.133 -18.646 1.00 44.13 C ATOM 838 CD2 TYR A 55 9.129 -9.179 -16.474 1.00 35.22 C ATOM 839 CE1 TYR A 55 7.617 -9.629 -18.738 1.00 24.10 C ATOM 840 CE2 TYR A 55 7.846 -8.673 -16.556 1.00 52.21 C ATOM 841 CZ TYR A 55 7.095 -8.900 -17.690 1.00 55.04 C ATOM 842 OH TYR A 55 5.816 -8.398 -17.777 1.00 44.32 O ATOM 0 H TYR A 55 13.517 -10.654 -16.991 1.00 23.54 H new ATOM 0 HA TYR A 55 11.987 -9.801 -19.251 1.00 3.45 H new ATOM 0 HB2 TYR A 55 11.089 -11.489 -17.805 1.00 21.51 H new ATOM 0 HB3 TYR A 55 11.372 -10.523 -16.371 1.00 21.51 H new ATOM 0 HD1 TYR A 55 9.305 -10.705 -19.468 1.00 44.13 H new ATOM 0 HD2 TYR A 55 9.715 -8.998 -15.585 1.00 35.22 H new ATOM 0 HE1 TYR A 55 7.026 -9.805 -19.625 1.00 24.10 H new ATOM 0 HE2 TYR A 55 7.434 -8.103 -15.737 1.00 52.21 H new ATOM 0 HH TYR A 55 5.218 -8.924 -17.206 1.00 44.32 H new ATOM 852 N LEU A 56 12.069 -7.791 -16.616 1.00 14.14 N ATOM 853 CA LEU A 56 11.906 -6.403 -16.197 1.00 40.24 C ATOM 854 C LEU A 56 12.687 -5.464 -17.111 1.00 50.21 C ATOM 855 O LEU A 56 12.267 -4.334 -17.361 1.00 44.15 O ATOM 856 CB LEU A 56 12.370 -6.228 -14.750 1.00 43.34 C ATOM 857 CG LEU A 56 11.326 -6.517 -13.671 1.00 5.30 C ATOM 858 CD1 LEU A 56 11.995 -7.037 -12.408 1.00 12.12 C ATOM 859 CD2 LEU A 56 10.511 -5.268 -13.370 1.00 1.34 C ATOM 0 H LEU A 56 12.303 -8.435 -15.860 1.00 14.14 H new ATOM 0 HA LEU A 56 10.848 -6.150 -16.265 1.00 40.24 H new ATOM 0 HB2 LEU A 56 13.227 -6.881 -14.583 1.00 43.34 H new ATOM 0 HB3 LEU A 56 12.720 -5.204 -14.623 1.00 43.34 H new ATOM 0 HG LEU A 56 10.650 -7.287 -14.043 1.00 5.30 H new ATOM 0 HD11 LEU A 56 11.237 -7.237 -11.651 1.00 12.12 H new ATOM 0 HD12 LEU A 56 12.534 -7.957 -12.634 1.00 12.12 H new ATOM 0 HD13 LEU A 56 12.694 -6.290 -12.033 1.00 12.12 H new ATOM 0 HD21 LEU A 56 9.773 -5.492 -12.600 1.00 1.34 H new ATOM 0 HD22 LEU A 56 11.174 -4.477 -13.018 1.00 1.34 H new ATOM 0 HD23 LEU A 56 10.002 -4.939 -14.276 1.00 1.34 H new ATOM 871 N SER A 57 13.824 -5.940 -17.608 1.00 61.00 N ATOM 872 CA SER A 57 14.665 -5.143 -18.493 1.00 52.42 C ATOM 873 C SER A 57 14.027 -5.008 -19.873 1.00 23.42 C ATOM 874 O SER A 57 13.780 -3.900 -20.350 1.00 73.22 O ATOM 875 CB SER A 57 16.052 -5.774 -18.619 1.00 64.54 C ATOM 876 OG SER A 57 16.699 -5.841 -17.360 1.00 41.43 O ATOM 0 H SER A 57 14.184 -6.874 -17.413 1.00 61.00 H new ATOM 0 HA SER A 57 14.765 -4.148 -18.059 1.00 52.42 H new ATOM 0 HB2 SER A 57 15.962 -6.776 -19.039 1.00 64.54 H new ATOM 0 HB3 SER A 57 16.658 -5.191 -19.312 1.00 64.54 H new ATOM 0 HG SER A 57 16.320 -6.578 -16.836 1.00 41.43 H new ATOM 882 N LEU A 58 13.764 -6.145 -20.509 1.00 10.43 N ATOM 883 CA LEU A 58 13.155 -6.156 -21.834 1.00 71.03 C ATOM 884 C LEU A 58 11.827 -5.406 -21.830 1.00 35.33 C ATOM 885 O LEU A 58 11.472 -4.744 -22.805 1.00 1.21 O ATOM 886 CB LEU A 58 12.940 -7.595 -22.306 1.00 33.22 C ATOM 887 CG LEU A 58 14.202 -8.380 -22.664 1.00 41.15 C ATOM 888 CD1 LEU A 58 13.840 -9.738 -23.245 1.00 53.10 C ATOM 889 CD2 LEU A 58 15.060 -7.591 -23.643 1.00 22.30 C ATOM 0 H LEU A 58 13.963 -7.070 -20.128 1.00 10.43 H new ATOM 0 HA LEU A 58 13.833 -5.652 -22.522 1.00 71.03 H new ATOM 0 HB2 LEU A 58 12.409 -8.137 -21.524 1.00 33.22 H new ATOM 0 HB3 LEU A 58 12.288 -7.576 -23.179 1.00 33.22 H new ATOM 0 HG LEU A 58 14.778 -8.540 -21.753 1.00 41.15 H new ATOM 0 HD11 LEU A 58 14.751 -10.282 -23.494 1.00 53.10 H new ATOM 0 HD12 LEU A 58 13.267 -10.306 -22.512 1.00 53.10 H new ATOM 0 HD13 LEU A 58 13.242 -9.601 -24.146 1.00 53.10 H new ATOM 0 HD21 LEU A 58 15.954 -8.164 -23.887 1.00 22.30 H new ATOM 0 HD22 LEU A 58 14.492 -7.400 -24.553 1.00 22.30 H new ATOM 0 HD23 LEU A 58 15.349 -6.642 -23.191 1.00 22.30 H new ATOM 901 N VAL A 59 11.096 -5.514 -20.724 1.00 50.23 N ATOM 902 CA VAL A 59 9.808 -4.844 -20.591 1.00 1.51 C ATOM 903 C VAL A 59 9.971 -3.328 -20.628 1.00 31.13 C ATOM 904 O VAL A 59 9.379 -2.650 -21.467 1.00 62.33 O ATOM 905 CB VAL A 59 9.101 -5.241 -19.282 1.00 23.35 C ATOM 906 CG1 VAL A 59 7.786 -4.492 -19.136 1.00 35.11 C ATOM 907 CG2 VAL A 59 8.876 -6.745 -19.234 1.00 3.04 C ATOM 0 H VAL A 59 11.374 -6.059 -19.908 1.00 50.23 H new ATOM 0 HA VAL A 59 9.197 -5.162 -21.436 1.00 1.51 H new ATOM 0 HB VAL A 59 9.742 -4.965 -18.445 1.00 23.35 H new ATOM 0 HG11 VAL A 59 7.301 -4.786 -18.205 1.00 35.11 H new ATOM 0 HG12 VAL A 59 7.978 -3.419 -19.122 1.00 35.11 H new ATOM 0 HG13 VAL A 59 7.135 -4.733 -19.976 1.00 35.11 H new ATOM 0 HG21 VAL A 59 8.375 -7.008 -18.302 1.00 3.04 H new ATOM 0 HG22 VAL A 59 8.255 -7.047 -20.078 1.00 3.04 H new ATOM 0 HG23 VAL A 59 9.836 -7.258 -19.288 1.00 3.04 H new ATOM 917 N ALA A 60 10.778 -2.803 -19.712 1.00 13.24 N ATOM 918 CA ALA A 60 11.021 -1.367 -19.641 1.00 33.34 C ATOM 919 C ALA A 60 11.436 -0.813 -20.999 1.00 65.10 C ATOM 920 O ALA A 60 10.811 0.110 -21.521 1.00 70.23 O ATOM 921 CB ALA A 60 12.085 -1.063 -18.596 1.00 74.23 C ATOM 0 H ALA A 60 11.275 -3.350 -19.009 1.00 13.24 H new ATOM 0 HA ALA A 60 10.091 -0.880 -19.349 1.00 33.34 H new ATOM 0 HB1 ALA A 60 12.256 0.013 -18.554 1.00 74.23 H new ATOM 0 HB2 ALA A 60 11.749 -1.416 -17.621 1.00 74.23 H new ATOM 0 HB3 ALA A 60 13.013 -1.568 -18.864 1.00 74.23 H new ATOM 927 N ARG A 61 12.496 -1.381 -21.566 1.00 33.52 N ATOM 928 CA ARG A 61 12.996 -0.942 -22.863 1.00 31.31 C ATOM 929 C ARG A 61 11.869 -0.889 -23.891 1.00 22.55 C ATOM 930 O ARG A 61 11.789 0.042 -24.692 1.00 52.23 O ATOM 931 CB ARG A 61 14.102 -1.880 -23.351 1.00 10.22 C ATOM 932 CG ARG A 61 15.504 -1.364 -23.072 1.00 43.03 C ATOM 933 CD ARG A 61 16.501 -2.505 -22.940 1.00 3.44 C ATOM 934 NE ARG A 61 17.875 -2.021 -22.834 1.00 23.12 N ATOM 935 CZ ARG A 61 18.902 -2.794 -22.498 1.00 45.43 C ATOM 936 NH1 ARG A 61 18.712 -4.080 -22.238 1.00 12.40 N ATOM 937 NH2 ARG A 61 20.124 -2.280 -22.423 1.00 73.23 N ATOM 0 H ARG A 61 13.025 -2.146 -21.147 1.00 33.52 H new ATOM 0 HA ARG A 61 13.405 0.061 -22.746 1.00 31.31 H new ATOM 0 HB2 ARG A 61 13.980 -2.852 -22.873 1.00 10.22 H new ATOM 0 HB3 ARG A 61 13.988 -2.036 -24.424 1.00 10.22 H new ATOM 0 HG2 ARG A 61 15.815 -0.699 -23.877 1.00 43.03 H new ATOM 0 HG3 ARG A 61 15.500 -0.775 -22.155 1.00 43.03 H new ATOM 0 HD2 ARG A 61 16.257 -3.100 -22.060 1.00 3.44 H new ATOM 0 HD3 ARG A 61 16.414 -3.164 -23.804 1.00 3.44 H new ATOM 0 HE ARG A 61 18.056 -1.036 -23.028 1.00 23.12 H new ATOM 0 HH11 ARG A 61 17.775 -4.479 -22.296 1.00 12.40 H new ATOM 0 HH12 ARG A 61 19.503 -4.670 -21.980 1.00 12.40 H new ATOM 0 HH21 ARG A 61 20.275 -1.291 -22.623 1.00 73.23 H new ATOM 0 HH22 ARG A 61 20.912 -2.874 -22.165 1.00 73.23 H new ATOM 951 N LEU A 62 11.001 -1.895 -23.861 1.00 45.14 N ATOM 952 CA LEU A 62 9.879 -1.964 -24.791 1.00 11.15 C ATOM 953 C LEU A 62 8.908 -0.811 -24.558 1.00 13.03 C ATOM 954 O LEU A 62 8.591 -0.058 -25.479 1.00 3.51 O ATOM 955 CB LEU A 62 9.148 -3.299 -24.640 1.00 63.43 C ATOM 956 CG LEU A 62 7.967 -3.528 -25.584 1.00 63.32 C ATOM 957 CD1 LEU A 62 6.699 -2.918 -25.010 1.00 14.43 C ATOM 958 CD2 LEU A 62 8.264 -2.950 -26.960 1.00 43.20 C ATOM 0 H LEU A 62 11.053 -2.673 -23.204 1.00 45.14 H new ATOM 0 HA LEU A 62 10.273 -1.885 -25.804 1.00 11.15 H new ATOM 0 HB2 LEU A 62 9.868 -4.104 -24.789 1.00 63.43 H new ATOM 0 HB3 LEU A 62 8.788 -3.379 -23.614 1.00 63.43 H new ATOM 0 HG LEU A 62 7.813 -4.602 -25.689 1.00 63.32 H new ATOM 0 HD11 LEU A 62 5.869 -3.091 -25.696 1.00 14.43 H new ATOM 0 HD12 LEU A 62 6.477 -3.379 -24.048 1.00 14.43 H new ATOM 0 HD13 LEU A 62 6.840 -1.846 -24.874 1.00 14.43 H new ATOM 0 HD21 LEU A 62 7.413 -3.122 -27.618 1.00 43.20 H new ATOM 0 HD22 LEU A 62 8.445 -1.879 -26.873 1.00 43.20 H new ATOM 0 HD23 LEU A 62 9.148 -3.435 -27.375 1.00 43.20 H new ATOM 970 N ILE A 63 8.440 -0.679 -23.321 1.00 42.40 N ATOM 971 CA ILE A 63 7.508 0.385 -22.967 1.00 21.40 C ATOM 972 C ILE A 63 8.091 1.756 -23.288 1.00 3.50 C ATOM 973 O ILE A 63 7.465 2.562 -23.977 1.00 1.52 O ATOM 974 CB ILE A 63 7.137 0.334 -21.473 1.00 61.31 C ATOM 975 CG1 ILE A 63 6.205 -0.848 -21.197 1.00 2.14 C ATOM 976 CG2 ILE A 63 6.486 1.640 -21.044 1.00 44.21 C ATOM 977 CD1 ILE A 63 5.932 -1.071 -19.726 1.00 12.54 C ATOM 0 H ILE A 63 8.691 -1.295 -22.548 1.00 42.40 H new ATOM 0 HA ILE A 63 6.608 0.227 -23.562 1.00 21.40 H new ATOM 0 HB ILE A 63 8.049 0.197 -20.892 1.00 61.31 H new ATOM 0 HG12 ILE A 63 5.259 -0.683 -21.713 1.00 2.14 H new ATOM 0 HG13 ILE A 63 6.644 -1.753 -21.618 1.00 2.14 H new ATOM 0 HG21 ILE A 63 6.230 1.588 -19.986 1.00 44.21 H new ATOM 0 HG22 ILE A 63 7.180 2.464 -21.209 1.00 44.21 H new ATOM 0 HG23 ILE A 63 5.581 1.805 -21.629 1.00 44.21 H new ATOM 0 HD11 ILE A 63 5.265 -1.924 -19.605 1.00 12.54 H new ATOM 0 HD12 ILE A 63 6.870 -1.268 -19.208 1.00 12.54 H new ATOM 0 HD13 ILE A 63 5.464 -0.182 -19.304 1.00 12.54 H new ATOM 989 N ILE A 64 9.294 2.014 -22.786 1.00 2.12 N ATOM 990 CA ILE A 64 9.963 3.287 -23.022 1.00 3.42 C ATOM 991 C ILE A 64 9.993 3.626 -24.508 1.00 71.44 C ATOM 992 O ILE A 64 9.739 4.764 -24.902 1.00 41.53 O ATOM 993 CB ILE A 64 11.405 3.274 -22.481 1.00 2.42 C ATOM 994 CG1 ILE A 64 11.399 3.235 -20.951 1.00 50.23 C ATOM 995 CG2 ILE A 64 12.170 4.491 -22.982 1.00 32.52 C ATOM 996 CD1 ILE A 64 12.376 2.238 -20.368 1.00 75.24 C ATOM 0 H ILE A 64 9.825 1.358 -22.213 1.00 2.12 H new ATOM 0 HA ILE A 64 9.391 4.047 -22.490 1.00 3.42 H new ATOM 0 HB ILE A 64 11.906 2.378 -22.847 1.00 2.42 H new ATOM 0 HG12 ILE A 64 11.635 4.228 -20.569 1.00 50.23 H new ATOM 0 HG13 ILE A 64 10.394 2.991 -20.606 1.00 50.23 H new ATOM 0 HG21 ILE A 64 13.187 4.468 -22.591 1.00 32.52 H new ATOM 0 HG22 ILE A 64 12.200 4.479 -24.072 1.00 32.52 H new ATOM 0 HG23 ILE A 64 11.672 5.399 -22.643 1.00 32.52 H new ATOM 0 HD11 ILE A 64 12.317 2.265 -19.280 1.00 75.24 H new ATOM 0 HD12 ILE A 64 12.128 1.237 -20.720 1.00 75.24 H new ATOM 0 HD13 ILE A 64 13.388 2.493 -20.683 1.00 75.24 H new ATOM 1008 N HIS A 65 10.303 2.628 -25.331 1.00 0.24 N ATOM 1009 CA HIS A 65 10.363 2.819 -26.775 1.00 44.14 C ATOM 1010 C HIS A 65 9.023 3.308 -27.315 1.00 72.13 C ATOM 1011 O HIS A 65 8.972 4.170 -28.193 1.00 4.24 O ATOM 1012 CB HIS A 65 10.760 1.515 -27.467 1.00 61.43 C ATOM 1013 CG HIS A 65 11.679 1.711 -28.633 1.00 63.34 C ATOM 1014 ND1 HIS A 65 12.412 0.686 -29.195 1.00 2.25 N ATOM 1015 CD2 HIS A 65 11.981 2.821 -29.346 1.00 2.32 C ATOM 1016 CE1 HIS A 65 13.126 1.159 -30.200 1.00 65.55 C ATOM 1017 NE2 HIS A 65 12.883 2.452 -30.314 1.00 34.34 N ATOM 0 H HIS A 65 10.516 1.680 -25.022 1.00 0.24 H new ATOM 0 HA HIS A 65 11.117 3.577 -26.985 1.00 44.14 H new ATOM 0 HB2 HIS A 65 11.242 0.860 -26.741 1.00 61.43 H new ATOM 0 HB3 HIS A 65 9.859 1.005 -27.807 1.00 61.43 H new ATOM 0 HD2 HIS A 65 11.586 3.813 -29.184 1.00 2.32 H new ATOM 0 HE1 HIS A 65 13.796 0.585 -30.824 1.00 65.55 H new ATOM 0 HE2 HIS A 65 13.297 3.075 -31.007 1.00 34.34 H new ATOM 1025 N PHE A 66 7.939 2.751 -26.786 1.00 74.31 N ATOM 1026 CA PHE A 66 6.597 3.129 -27.216 1.00 64.51 C ATOM 1027 C PHE A 66 6.334 4.606 -26.940 1.00 33.10 C ATOM 1028 O PHE A 66 5.786 5.318 -27.782 1.00 65.33 O ATOM 1029 CB PHE A 66 5.550 2.270 -26.504 1.00 52.12 C ATOM 1030 CG PHE A 66 5.184 1.023 -27.257 1.00 41.25 C ATOM 1031 CD1 PHE A 66 4.791 1.090 -28.585 1.00 25.24 C ATOM 1032 CD2 PHE A 66 5.233 -0.215 -26.639 1.00 24.53 C ATOM 1033 CE1 PHE A 66 4.454 -0.056 -29.280 1.00 13.03 C ATOM 1034 CE2 PHE A 66 4.897 -1.365 -27.329 1.00 2.10 C ATOM 1035 CZ PHE A 66 4.508 -1.285 -28.652 1.00 12.14 C ATOM 0 H PHE A 66 7.963 2.036 -26.059 1.00 74.31 H new ATOM 0 HA PHE A 66 6.525 2.960 -28.290 1.00 64.51 H new ATOM 0 HB2 PHE A 66 5.928 1.993 -25.520 1.00 52.12 H new ATOM 0 HB3 PHE A 66 4.651 2.865 -26.344 1.00 52.12 H new ATOM 0 HD1 PHE A 66 4.748 2.048 -29.082 1.00 25.24 H new ATOM 0 HD2 PHE A 66 5.537 -0.283 -25.605 1.00 24.53 H new ATOM 0 HE1 PHE A 66 4.149 0.009 -30.314 1.00 13.03 H new ATOM 0 HE2 PHE A 66 4.939 -2.324 -26.834 1.00 2.10 H new ATOM 0 HZ PHE A 66 4.247 -2.182 -29.194 1.00 12.14 H new