USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 312 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 32 THR OG1 : rot 180:sc= -1.49 USER MOD Set 1.2: A 35 GLN : amide:sc= -2.15 K(o=-3.6,f=-7.1!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 152:sc= -0.402 (180deg=-1.67!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.508 USER MOD Single : A 21 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00975) USER MOD Single : A 22 GLN : amide:sc= -2.86 K(o=-2.9,f=-9.4!) USER MOD Single : A 24 MET CE :methyl 149:sc= -0.272 (180deg=-0.997) USER MOD Single : A 25 GLN : amide:sc= -0.0375 K(o=-0.038,f=-0.7) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0744) USER MOD ----------------------------------------------------------------- ATOM 56 N ALA A 5 1.189 0.196 -6.217 1.00 35.31 N ATOM 57 CA ALA A 5 2.213 0.363 -7.240 1.00 2.21 C ATOM 58 C ALA A 5 1.989 -0.596 -8.404 1.00 13.10 C ATOM 59 O ALA A 5 2.383 -0.318 -9.537 1.00 3.45 O ATOM 60 CB ALA A 5 3.596 0.155 -6.641 1.00 22.42 C ATOM 0 HA ALA A 5 2.144 1.381 -7.624 1.00 2.21 H new ATOM 0 HB1 ALA A 5 4.351 0.283 -7.416 1.00 22.42 H new ATOM 0 HB2 ALA A 5 3.763 0.884 -5.848 1.00 22.42 H new ATOM 0 HB3 ALA A 5 3.666 -0.851 -6.228 1.00 22.42 H new ATOM 66 N LYS A 6 1.353 -1.727 -8.118 1.00 71.12 N ATOM 67 CA LYS A 6 1.075 -2.728 -9.141 1.00 72.40 C ATOM 68 C LYS A 6 0.170 -2.158 -10.228 1.00 73.55 C ATOM 69 O LYS A 6 0.449 -2.299 -11.420 1.00 22.11 O ATOM 70 CB LYS A 6 0.421 -3.961 -8.513 1.00 31.14 C ATOM 71 CG LYS A 6 1.291 -4.648 -7.474 1.00 15.12 C ATOM 72 CD LYS A 6 1.035 -6.145 -7.435 1.00 22.33 C ATOM 73 CE LYS A 6 1.872 -6.826 -6.362 1.00 12.51 C ATOM 74 NZ LYS A 6 1.272 -6.668 -5.008 1.00 72.41 N ATOM 0 H LYS A 6 1.020 -1.973 -7.186 1.00 71.12 H new ATOM 0 HA LYS A 6 2.022 -3.019 -9.596 1.00 72.40 H new ATOM 0 HB2 LYS A 6 -0.520 -3.666 -8.049 1.00 31.14 H new ATOM 0 HB3 LYS A 6 0.178 -4.674 -9.301 1.00 31.14 H new ATOM 0 HG2 LYS A 6 2.342 -4.463 -7.698 1.00 15.12 H new ATOM 0 HG3 LYS A 6 1.094 -4.218 -6.492 1.00 15.12 H new ATOM 0 HD2 LYS A 6 -0.022 -6.330 -7.245 1.00 22.33 H new ATOM 0 HD3 LYS A 6 1.265 -6.580 -8.408 1.00 22.33 H new ATOM 0 HE2 LYS A 6 1.969 -7.886 -6.595 1.00 12.51 H new ATOM 0 HE3 LYS A 6 2.878 -6.406 -6.365 1.00 12.51 H new ATOM 0 HZ1 LYS A 6 1.871 -7.145 -4.305 1.00 72.41 H new ATOM 0 HZ2 LYS A 6 1.203 -5.657 -4.775 1.00 72.41 H new ATOM 0 HZ3 LYS A 6 0.322 -7.091 -4.998 1.00 72.41 H new ATOM 88 N LEU A 7 -0.915 -1.514 -9.812 1.00 24.04 N ATOM 89 CA LEU A 7 -1.860 -0.921 -10.751 1.00 15.14 C ATOM 90 C LEU A 7 -1.379 0.449 -11.216 1.00 41.42 C ATOM 91 O LEU A 7 -1.563 0.823 -12.374 1.00 52.55 O ATOM 92 CB LEU A 7 -3.241 -0.796 -10.104 1.00 31.31 C ATOM 93 CG LEU A 7 -3.661 -1.949 -9.191 1.00 11.21 C ATOM 94 CD1 LEU A 7 -4.912 -1.581 -8.408 1.00 3.33 C ATOM 95 CD2 LEU A 7 -3.891 -3.215 -10.002 1.00 72.43 C ATOM 0 H LEU A 7 -1.162 -1.389 -8.830 1.00 24.04 H new ATOM 0 HA LEU A 7 -1.930 -1.575 -11.620 1.00 15.14 H new ATOM 0 HB2 LEU A 7 -3.267 0.127 -9.525 1.00 31.31 H new ATOM 0 HB3 LEU A 7 -3.984 -0.697 -10.896 1.00 31.31 H new ATOM 0 HG LEU A 7 -2.855 -2.137 -8.482 1.00 11.21 H new ATOM 0 HD11 LEU A 7 -5.196 -2.413 -7.764 1.00 3.33 H new ATOM 0 HD12 LEU A 7 -4.713 -0.701 -7.797 1.00 3.33 H new ATOM 0 HD13 LEU A 7 -5.725 -1.365 -9.101 1.00 3.33 H new ATOM 0 HD21 LEU A 7 -4.189 -4.025 -9.336 1.00 72.43 H new ATOM 0 HD22 LEU A 7 -4.678 -3.040 -10.735 1.00 72.43 H new ATOM 0 HD23 LEU A 7 -2.970 -3.489 -10.517 1.00 72.43 H new ATOM 107 N VAL A 8 -0.759 1.194 -10.306 1.00 23.20 N ATOM 108 CA VAL A 8 -0.247 2.522 -10.624 1.00 31.42 C ATOM 109 C VAL A 8 0.909 2.442 -11.615 1.00 15.40 C ATOM 110 O VAL A 8 1.159 3.383 -12.368 1.00 61.21 O ATOM 111 CB VAL A 8 0.227 3.258 -9.357 1.00 51.41 C ATOM 112 CG1 VAL A 8 0.808 4.618 -9.716 1.00 33.23 C ATOM 113 CG2 VAL A 8 -0.918 3.403 -8.366 1.00 3.33 C ATOM 0 H VAL A 8 -0.599 0.900 -9.342 1.00 23.20 H new ATOM 0 HA VAL A 8 -1.069 3.080 -11.073 1.00 31.42 H new ATOM 0 HB VAL A 8 1.012 2.667 -8.886 1.00 51.41 H new ATOM 0 HG11 VAL A 8 1.138 5.124 -8.809 1.00 33.23 H new ATOM 0 HG12 VAL A 8 1.657 4.485 -10.386 1.00 33.23 H new ATOM 0 HG13 VAL A 8 0.046 5.220 -10.210 1.00 33.23 H new ATOM 0 HG21 VAL A 8 -0.565 3.925 -7.477 1.00 3.33 H new ATOM 0 HG22 VAL A 8 -1.726 3.972 -8.825 1.00 3.33 H new ATOM 0 HG23 VAL A 8 -1.284 2.415 -8.086 1.00 3.33 H new ATOM 123 N ALA A 9 1.610 1.313 -11.609 1.00 54.42 N ATOM 124 CA ALA A 9 2.738 1.110 -12.510 1.00 34.04 C ATOM 125 C ALA A 9 2.308 1.245 -13.967 1.00 4.34 C ATOM 126 O ALA A 9 3.131 1.503 -14.846 1.00 31.22 O ATOM 127 CB ALA A 9 3.367 -0.254 -12.267 1.00 40.13 C ATOM 0 H ALA A 9 1.417 0.525 -10.991 1.00 54.42 H new ATOM 0 HA ALA A 9 3.480 1.882 -12.305 1.00 34.04 H new ATOM 0 HB1 ALA A 9 4.208 -0.393 -12.946 1.00 40.13 H new ATOM 0 HB2 ALA A 9 3.719 -0.314 -11.237 1.00 40.13 H new ATOM 0 HB3 ALA A 9 2.626 -1.033 -12.443 1.00 40.13 H new ATOM 133 N LYS A 10 1.015 1.070 -14.216 1.00 62.43 N ATOM 134 CA LYS A 10 0.475 1.172 -15.567 1.00 4.52 C ATOM 135 C LYS A 10 -0.503 2.338 -15.674 1.00 60.24 C ATOM 136 O LYS A 10 -0.675 2.920 -16.745 1.00 45.53 O ATOM 137 CB LYS A 10 -0.223 -0.131 -15.960 1.00 23.41 C ATOM 138 CG LYS A 10 0.620 -1.371 -15.714 1.00 44.34 C ATOM 139 CD LYS A 10 1.837 -1.407 -16.624 1.00 52.22 C ATOM 140 CE LYS A 10 1.529 -2.108 -17.939 1.00 1.34 C ATOM 141 NZ LYS A 10 0.763 -1.232 -18.868 1.00 41.11 N ATOM 0 H LYS A 10 0.321 0.857 -13.500 1.00 62.43 H new ATOM 0 HA LYS A 10 1.305 1.352 -16.251 1.00 4.52 H new ATOM 0 HB2 LYS A 10 -1.154 -0.218 -15.400 1.00 23.41 H new ATOM 0 HB3 LYS A 10 -0.489 -0.087 -17.016 1.00 23.41 H new ATOM 0 HG2 LYS A 10 0.942 -1.393 -14.673 1.00 44.34 H new ATOM 0 HG3 LYS A 10 0.015 -2.262 -15.879 1.00 44.34 H new ATOM 0 HD2 LYS A 10 2.174 -0.390 -16.823 1.00 52.22 H new ATOM 0 HD3 LYS A 10 2.655 -1.921 -16.119 1.00 52.22 H new ATOM 0 HE2 LYS A 10 2.461 -2.414 -18.414 1.00 1.34 H new ATOM 0 HE3 LYS A 10 0.958 -3.015 -17.742 1.00 1.34 H new ATOM 0 HZ1 LYS A 10 0.969 -1.504 -19.851 1.00 41.11 H new ATOM 0 HZ2 LYS A 10 -0.255 -1.339 -18.685 1.00 41.11 H new ATOM 0 HZ3 LYS A 10 1.040 -0.241 -18.718 1.00 41.11 H new ATOM 155 N PHE A 11 -1.141 2.674 -14.558 1.00 72.52 N ATOM 156 CA PHE A 11 -2.102 3.770 -14.527 1.00 71.03 C ATOM 157 C PHE A 11 -1.403 5.098 -14.250 1.00 34.23 C ATOM 158 O PHE A 11 -1.431 6.011 -15.074 1.00 72.40 O ATOM 159 CB PHE A 11 -3.170 3.510 -13.463 1.00 11.43 C ATOM 160 CG PHE A 11 -4.046 2.330 -13.768 1.00 75.52 C ATOM 161 CD1 PHE A 11 -4.533 2.124 -15.049 1.00 41.13 C ATOM 162 CD2 PHE A 11 -4.384 1.425 -12.775 1.00 25.44 C ATOM 163 CE1 PHE A 11 -5.340 1.039 -15.333 1.00 31.32 C ATOM 164 CE2 PHE A 11 -5.190 0.337 -13.052 1.00 52.13 C ATOM 165 CZ PHE A 11 -5.668 0.143 -14.333 1.00 52.54 C ATOM 0 H PHE A 11 -1.010 2.203 -13.663 1.00 72.52 H new ATOM 0 HA PHE A 11 -2.581 3.829 -15.505 1.00 71.03 H new ATOM 0 HB2 PHE A 11 -2.682 3.351 -12.501 1.00 11.43 H new ATOM 0 HB3 PHE A 11 -3.793 4.398 -13.361 1.00 11.43 H new ATOM 0 HD1 PHE A 11 -4.279 2.820 -15.835 1.00 41.13 H new ATOM 0 HD2 PHE A 11 -4.013 1.572 -11.771 1.00 25.44 H new ATOM 0 HE1 PHE A 11 -5.714 0.891 -16.335 1.00 31.32 H new ATOM 0 HE2 PHE A 11 -5.446 -0.360 -12.268 1.00 52.13 H new ATOM 0 HZ PHE A 11 -6.297 -0.707 -14.553 1.00 52.54 H new ATOM 175 N GLY A 12 -0.777 5.197 -13.081 1.00 12.40 N ATOM 176 CA GLY A 12 -0.081 6.417 -12.714 1.00 64.52 C ATOM 177 C GLY A 12 -0.719 7.115 -11.530 1.00 53.44 C ATOM 178 O GLY A 12 -1.784 6.712 -11.063 1.00 73.45 O ATOM 0 H GLY A 12 -0.739 4.455 -12.382 1.00 12.40 H new ATOM 0 HA2 GLY A 12 0.957 6.182 -12.477 1.00 64.52 H new ATOM 0 HA3 GLY A 12 -0.068 7.095 -13.567 1.00 64.52 H new ATOM 182 N TRP A 13 -0.067 8.165 -11.043 1.00 74.30 N ATOM 183 CA TRP A 13 -0.578 8.920 -9.905 1.00 1.25 C ATOM 184 C TRP A 13 -1.850 9.673 -10.277 1.00 41.44 C ATOM 185 O TRP A 13 -2.880 9.567 -9.612 1.00 75.33 O ATOM 186 CB TRP A 13 0.482 9.902 -9.401 1.00 72.40 C ATOM 187 CG TRP A 13 1.885 9.413 -9.596 1.00 70.53 C ATOM 188 CD1 TRP A 13 2.861 10.001 -10.349 1.00 11.33 C ATOM 189 CD2 TRP A 13 2.468 8.233 -9.032 1.00 33.22 C ATOM 190 NE1 TRP A 13 4.015 9.259 -10.286 1.00 23.41 N ATOM 191 CE2 TRP A 13 3.800 8.169 -9.484 1.00 4.32 C ATOM 192 CE3 TRP A 13 1.994 7.225 -8.187 1.00 43.31 C ATOM 193 CZ2 TRP A 13 4.661 7.138 -9.119 1.00 63.53 C ATOM 194 CZ3 TRP A 13 2.850 6.202 -7.827 1.00 31.25 C ATOM 195 CH2 TRP A 13 4.171 6.164 -8.291 1.00 43.33 C ATOM 0 H TRP A 13 0.816 8.512 -11.418 1.00 74.30 H new ATOM 0 HA TRP A 13 -0.817 8.213 -9.110 1.00 1.25 H new ATOM 0 HB2 TRP A 13 0.361 10.853 -9.919 1.00 72.40 H new ATOM 0 HB3 TRP A 13 0.315 10.093 -8.341 1.00 72.40 H new ATOM 0 HD1 TRP A 13 2.743 10.915 -10.911 1.00 11.33 H new ATOM 0 HE1 TRP A 13 4.890 9.483 -10.759 1.00 23.41 H new ATOM 0 HE3 TRP A 13 0.978 7.246 -7.822 1.00 43.31 H new ATOM 0 HZ2 TRP A 13 5.680 7.107 -9.476 1.00 63.53 H new ATOM 0 HZ3 TRP A 13 2.494 5.417 -7.176 1.00 31.25 H new ATOM 0 HH2 TRP A 13 4.815 5.351 -7.990 1.00 43.33 H new ATOM 206 N PRO A 14 -1.779 10.454 -11.366 1.00 74.20 N ATOM 207 CA PRO A 14 -2.918 11.240 -11.852 1.00 24.52 C ATOM 208 C PRO A 14 -4.022 10.363 -12.432 1.00 31.43 C ATOM 209 O PRO A 14 -5.113 10.843 -12.739 1.00 51.22 O ATOM 210 CB PRO A 14 -2.302 12.117 -12.945 1.00 13.03 C ATOM 211 CG PRO A 14 -1.108 11.358 -13.412 1.00 55.33 C ATOM 212 CD PRO A 14 -0.583 10.629 -12.207 1.00 33.21 C ATOM 0 HA PRO A 14 -3.395 11.805 -11.051 1.00 24.52 H new ATOM 0 HB2 PRO A 14 -3.006 12.287 -13.759 1.00 13.03 H new ATOM 0 HB3 PRO A 14 -2.022 13.096 -12.556 1.00 13.03 H new ATOM 0 HG2 PRO A 14 -1.375 10.659 -14.205 1.00 55.33 H new ATOM 0 HG3 PRO A 14 -0.354 12.030 -13.821 1.00 55.33 H new ATOM 0 HD2 PRO A 14 -0.139 9.671 -12.479 1.00 33.21 H new ATOM 0 HD3 PRO A 14 0.188 11.204 -11.694 1.00 33.21 H new ATOM 220 N PHE A 15 -3.732 9.074 -12.578 1.00 75.14 N ATOM 221 CA PHE A 15 -4.702 8.130 -13.122 1.00 64.41 C ATOM 222 C PHE A 15 -5.338 7.302 -12.009 1.00 41.03 C ATOM 223 O PHE A 15 -6.538 7.028 -12.034 1.00 13.42 O ATOM 224 CB PHE A 15 -4.029 7.206 -14.140 1.00 34.53 C ATOM 225 CG PHE A 15 -4.967 6.694 -15.196 1.00 42.41 C ATOM 226 CD1 PHE A 15 -5.692 5.531 -14.993 1.00 53.53 C ATOM 227 CD2 PHE A 15 -5.123 7.377 -16.392 1.00 22.03 C ATOM 228 CE1 PHE A 15 -6.555 5.059 -15.964 1.00 61.31 C ATOM 229 CE2 PHE A 15 -5.984 6.909 -17.366 1.00 53.21 C ATOM 230 CZ PHE A 15 -6.702 5.749 -17.151 1.00 70.14 C ATOM 0 H PHE A 15 -2.834 8.660 -12.328 1.00 75.14 H new ATOM 0 HA PHE A 15 -5.487 8.699 -13.621 1.00 64.41 H new ATOM 0 HB2 PHE A 15 -3.211 7.743 -14.621 1.00 34.53 H new ATOM 0 HB3 PHE A 15 -3.589 6.359 -13.614 1.00 34.53 H new ATOM 0 HD1 PHE A 15 -5.582 4.987 -14.066 1.00 53.53 H new ATOM 0 HD2 PHE A 15 -4.565 8.285 -16.565 1.00 22.03 H new ATOM 0 HE1 PHE A 15 -7.114 4.151 -15.794 1.00 61.31 H new ATOM 0 HE2 PHE A 15 -6.095 7.450 -18.294 1.00 53.21 H new ATOM 0 HZ PHE A 15 -7.377 5.382 -17.910 1.00 70.14 H new ATOM 240 N ILE A 16 -4.525 6.906 -11.036 1.00 1.43 N ATOM 241 CA ILE A 16 -5.008 6.111 -9.914 1.00 22.21 C ATOM 242 C ILE A 16 -5.840 6.958 -8.957 1.00 24.11 C ATOM 243 O ILE A 16 -6.757 6.459 -8.305 1.00 72.32 O ATOM 244 CB ILE A 16 -3.843 5.471 -9.135 1.00 75.52 C ATOM 245 CG1 ILE A 16 -4.373 4.429 -8.148 1.00 34.41 C ATOM 246 CG2 ILE A 16 -3.042 6.539 -8.407 1.00 13.22 C ATOM 247 CD1 ILE A 16 -4.176 3.002 -8.611 1.00 0.21 C ATOM 0 H ILE A 16 -3.529 7.123 -11.002 1.00 1.43 H new ATOM 0 HA ILE A 16 -5.632 5.321 -10.332 1.00 22.21 H new ATOM 0 HB ILE A 16 -3.183 4.970 -9.844 1.00 75.52 H new ATOM 0 HG12 ILE A 16 -3.874 4.563 -7.188 1.00 34.41 H new ATOM 0 HG13 ILE A 16 -5.436 4.605 -7.982 1.00 34.41 H new ATOM 0 HG21 ILE A 16 -2.223 6.071 -7.861 1.00 13.22 H new ATOM 0 HG22 ILE A 16 -2.638 7.247 -9.130 1.00 13.22 H new ATOM 0 HG23 ILE A 16 -3.690 7.066 -7.706 1.00 13.22 H new ATOM 0 HD11 ILE A 16 -4.575 2.318 -7.862 1.00 0.21 H new ATOM 0 HD12 ILE A 16 -4.698 2.851 -9.556 1.00 0.21 H new ATOM 0 HD13 ILE A 16 -3.112 2.808 -8.749 1.00 0.21 H new ATOM 259 N LYS A 17 -5.514 8.244 -8.878 1.00 70.30 N ATOM 260 CA LYS A 17 -6.232 9.163 -8.003 1.00 51.14 C ATOM 261 C LYS A 17 -7.625 9.458 -8.550 1.00 51.34 C ATOM 262 O LYS A 17 -8.511 9.898 -7.817 1.00 40.54 O ATOM 263 CB LYS A 17 -5.447 10.468 -7.846 1.00 35.50 C ATOM 264 CG LYS A 17 -5.471 11.345 -9.086 1.00 24.42 C ATOM 265 CD LYS A 17 -4.657 12.612 -8.887 1.00 45.24 C ATOM 266 CE LYS A 17 -5.277 13.513 -7.830 1.00 45.02 C ATOM 267 NZ LYS A 17 -4.834 14.927 -7.978 1.00 13.31 N ATOM 0 H LYS A 17 -4.757 8.673 -9.410 1.00 70.30 H new ATOM 0 HA LYS A 17 -6.337 8.689 -7.027 1.00 51.14 H new ATOM 0 HB2 LYS A 17 -5.856 11.030 -7.006 1.00 35.50 H new ATOM 0 HB3 LYS A 17 -4.412 10.232 -7.598 1.00 35.50 H new ATOM 0 HG2 LYS A 17 -5.076 10.787 -9.935 1.00 24.42 H new ATOM 0 HG3 LYS A 17 -6.501 11.607 -9.328 1.00 24.42 H new ATOM 0 HD2 LYS A 17 -3.641 12.350 -8.593 1.00 45.24 H new ATOM 0 HD3 LYS A 17 -4.586 13.152 -9.831 1.00 45.24 H new ATOM 0 HE2 LYS A 17 -6.363 13.463 -7.902 1.00 45.02 H new ATOM 0 HE3 LYS A 17 -5.006 13.149 -6.839 1.00 45.02 H new ATOM 0 HZ1 LYS A 17 -5.278 15.509 -7.239 1.00 13.31 H new ATOM 0 HZ2 LYS A 17 -3.800 14.978 -7.884 1.00 13.31 H new ATOM 0 HZ3 LYS A 17 -5.114 15.282 -8.914 1.00 13.31 H new ATOM 281 N LYS A 18 -7.813 9.212 -9.843 1.00 22.15 N ATOM 282 CA LYS A 18 -9.099 9.448 -10.488 1.00 44.31 C ATOM 283 C LYS A 18 -10.147 8.457 -9.993 1.00 25.32 C ATOM 284 O LYS A 18 -11.348 8.716 -10.073 1.00 25.24 O ATOM 285 CB LYS A 18 -8.957 9.340 -12.008 1.00 41.20 C ATOM 286 CG LYS A 18 -9.513 10.539 -12.757 1.00 72.55 C ATOM 287 CD LYS A 18 -11.032 10.563 -12.721 1.00 70.03 C ATOM 288 CE LYS A 18 -11.551 11.745 -11.918 1.00 15.42 C ATOM 289 NZ LYS A 18 -12.012 12.855 -12.798 1.00 63.21 N ATOM 0 H LYS A 18 -7.090 8.849 -10.465 1.00 22.15 H new ATOM 0 HA LYS A 18 -9.427 10.455 -10.230 1.00 44.31 H new ATOM 0 HB2 LYS A 18 -7.903 9.222 -12.259 1.00 41.20 H new ATOM 0 HB3 LYS A 18 -9.468 8.440 -12.349 1.00 41.20 H new ATOM 0 HG2 LYS A 18 -9.123 11.457 -12.317 1.00 72.55 H new ATOM 0 HG3 LYS A 18 -9.173 10.512 -13.792 1.00 72.55 H new ATOM 0 HD2 LYS A 18 -11.420 10.614 -13.738 1.00 70.03 H new ATOM 0 HD3 LYS A 18 -11.402 9.635 -12.285 1.00 70.03 H new ATOM 0 HE2 LYS A 18 -12.375 11.419 -11.283 1.00 15.42 H new ATOM 0 HE3 LYS A 18 -10.764 12.109 -11.257 1.00 15.42 H new ATOM 0 HZ1 LYS A 18 -12.358 13.642 -12.212 1.00 63.21 H new ATOM 0 HZ2 LYS A 18 -11.220 13.184 -13.386 1.00 63.21 H new ATOM 0 HZ3 LYS A 18 -12.780 12.516 -13.411 1.00 63.21 H new ATOM 303 N PHE A 19 -9.684 7.321 -9.480 1.00 54.11 N ATOM 304 CA PHE A 19 -10.582 6.291 -8.971 1.00 72.22 C ATOM 305 C PHE A 19 -9.944 5.541 -7.806 1.00 30.42 C ATOM 306 O PHE A 19 -10.114 4.329 -7.666 1.00 2.25 O ATOM 307 CB PHE A 19 -10.949 5.308 -10.085 1.00 41.33 C ATOM 308 CG PHE A 19 -11.692 5.945 -11.225 1.00 70.51 C ATOM 309 CD1 PHE A 19 -13.004 6.361 -11.067 1.00 73.44 C ATOM 310 CD2 PHE A 19 -11.078 6.127 -12.454 1.00 13.13 C ATOM 311 CE1 PHE A 19 -13.690 6.945 -12.115 1.00 15.51 C ATOM 312 CE2 PHE A 19 -11.759 6.712 -13.505 1.00 34.12 C ATOM 313 CZ PHE A 19 -13.067 7.123 -13.335 1.00 20.54 C ATOM 0 H PHE A 19 -8.693 7.091 -9.406 1.00 54.11 H new ATOM 0 HA PHE A 19 -11.489 6.779 -8.613 1.00 72.22 H new ATOM 0 HB2 PHE A 19 -10.038 4.848 -10.467 1.00 41.33 H new ATOM 0 HB3 PHE A 19 -11.559 4.508 -9.666 1.00 41.33 H new ATOM 0 HD1 PHE A 19 -13.496 6.228 -10.115 1.00 73.44 H new ATOM 0 HD2 PHE A 19 -10.055 5.808 -12.592 1.00 13.13 H new ATOM 0 HE1 PHE A 19 -14.713 7.262 -11.980 1.00 15.51 H new ATOM 0 HE2 PHE A 19 -11.269 6.848 -14.458 1.00 34.12 H new ATOM 0 HZ PHE A 19 -13.601 7.582 -14.154 1.00 20.54 H new ATOM 323 N TYR A 20 -9.209 6.269 -6.973 1.00 30.01 N ATOM 324 CA TYR A 20 -8.542 5.673 -5.821 1.00 54.11 C ATOM 325 C TYR A 20 -9.549 5.323 -4.730 1.00 13.34 C ATOM 326 O TYR A 20 -9.211 4.672 -3.741 1.00 61.22 O ATOM 327 CB TYR A 20 -7.484 6.629 -5.267 1.00 73.31 C ATOM 328 CG TYR A 20 -6.521 5.973 -4.303 1.00 73.14 C ATOM 329 CD1 TYR A 20 -5.398 5.297 -4.764 1.00 54.13 C ATOM 330 CD2 TYR A 20 -6.734 6.030 -2.931 1.00 52.14 C ATOM 331 CE1 TYR A 20 -4.517 4.696 -3.887 1.00 65.13 C ATOM 332 CE2 TYR A 20 -5.857 5.433 -2.047 1.00 2.01 C ATOM 333 CZ TYR A 20 -4.750 4.767 -2.530 1.00 22.23 C ATOM 334 OH TYR A 20 -3.873 4.170 -1.653 1.00 0.42 O ATOM 0 H TYR A 20 -9.060 7.273 -7.074 1.00 30.01 H new ATOM 0 HA TYR A 20 -8.056 4.755 -6.149 1.00 54.11 H new ATOM 0 HB2 TYR A 20 -6.920 7.055 -6.097 1.00 73.31 H new ATOM 0 HB3 TYR A 20 -7.983 7.457 -4.763 1.00 73.31 H new ATOM 0 HD1 TYR A 20 -5.211 5.241 -5.826 1.00 54.13 H new ATOM 0 HD2 TYR A 20 -7.600 6.550 -2.550 1.00 52.14 H new ATOM 0 HE1 TYR A 20 -3.650 4.173 -4.262 1.00 65.13 H new ATOM 0 HE2 TYR A 20 -6.037 5.487 -0.983 1.00 2.01 H new ATOM 0 HH TYR A 20 -4.181 4.313 -0.734 1.00 0.42 H new ATOM 344 N LYS A 21 -10.790 5.761 -4.916 1.00 70.34 N ATOM 345 CA LYS A 21 -11.849 5.494 -3.951 1.00 33.24 C ATOM 346 C LYS A 21 -12.355 4.060 -4.080 1.00 1.51 C ATOM 347 O LYS A 21 -12.882 3.491 -3.125 1.00 25.24 O ATOM 348 CB LYS A 21 -13.007 6.474 -4.149 1.00 55.21 C ATOM 349 CG LYS A 21 -14.172 6.239 -3.203 1.00 12.41 C ATOM 350 CD LYS A 21 -13.734 6.314 -1.750 1.00 21.31 C ATOM 351 CE LYS A 21 -14.926 6.436 -0.814 1.00 13.44 C ATOM 352 NZ LYS A 21 -15.482 7.818 -0.801 1.00 5.13 N ATOM 0 H LYS A 21 -11.087 6.303 -5.728 1.00 70.34 H new ATOM 0 HA LYS A 21 -11.436 5.626 -2.951 1.00 33.24 H new ATOM 0 HB2 LYS A 21 -12.639 7.491 -4.013 1.00 55.21 H new ATOM 0 HB3 LYS A 21 -13.363 6.399 -5.176 1.00 55.21 H new ATOM 0 HG2 LYS A 21 -14.948 6.981 -3.389 1.00 12.41 H new ATOM 0 HG3 LYS A 21 -14.612 5.262 -3.401 1.00 12.41 H new ATOM 0 HD2 LYS A 21 -13.160 5.423 -1.496 1.00 21.31 H new ATOM 0 HD3 LYS A 21 -13.073 7.169 -1.612 1.00 21.31 H new ATOM 0 HE2 LYS A 21 -15.702 5.735 -1.121 1.00 13.44 H new ATOM 0 HE3 LYS A 21 -14.625 6.156 0.196 1.00 13.44 H new ATOM 0 HZ1 LYS A 21 -16.249 7.877 -0.101 1.00 5.13 H new ATOM 0 HZ2 LYS A 21 -14.731 8.492 -0.549 1.00 5.13 H new ATOM 0 HZ3 LYS A 21 -15.855 8.051 -1.744 1.00 5.13 H new ATOM 366 N GLN A 22 -12.190 3.484 -5.266 1.00 42.21 N ATOM 367 CA GLN A 22 -12.629 2.117 -5.518 1.00 73.04 C ATOM 368 C GLN A 22 -11.435 1.179 -5.662 1.00 52.22 C ATOM 369 O GLN A 22 -11.483 0.028 -5.229 1.00 25.34 O ATOM 370 CB GLN A 22 -13.492 2.061 -6.780 1.00 61.24 C ATOM 371 CG GLN A 22 -12.916 2.848 -7.946 1.00 70.05 C ATOM 372 CD GLN A 22 -13.372 4.294 -7.956 1.00 62.24 C ATOM 373 OE1 GLN A 22 -12.724 5.165 -7.375 1.00 33.10 O ATOM 374 NE2 GLN A 22 -14.492 4.557 -8.619 1.00 41.12 N ATOM 0 H GLN A 22 -11.756 3.942 -6.067 1.00 42.21 H new ATOM 0 HA GLN A 22 -13.223 1.790 -4.665 1.00 73.04 H new ATOM 0 HB2 GLN A 22 -13.615 1.020 -7.080 1.00 61.24 H new ATOM 0 HB3 GLN A 22 -14.485 2.445 -6.548 1.00 61.24 H new ATOM 0 HG2 GLN A 22 -11.828 2.815 -7.900 1.00 70.05 H new ATOM 0 HG3 GLN A 22 -13.210 2.372 -8.881 1.00 70.05 H new ATOM 0 HE21 GLN A 22 -14.997 3.804 -9.086 1.00 41.12 H new ATOM 0 HE22 GLN A 22 -14.847 5.512 -8.661 1.00 41.12 H new ATOM 383 N ILE A 23 -10.367 1.679 -6.274 1.00 3.34 N ATOM 384 CA ILE A 23 -9.160 0.886 -6.474 1.00 35.24 C ATOM 385 C ILE A 23 -8.558 0.455 -5.140 1.00 55.24 C ATOM 386 O ILE A 23 -8.381 -0.735 -4.884 1.00 35.35 O ATOM 387 CB ILE A 23 -8.101 1.665 -7.275 1.00 23.21 C ATOM 388 CG1 ILE A 23 -8.645 2.036 -8.656 1.00 62.40 C ATOM 389 CG2 ILE A 23 -6.826 0.844 -7.404 1.00 40.54 C ATOM 390 CD1 ILE A 23 -7.962 3.237 -9.272 1.00 14.13 C ATOM 0 H ILE A 23 -10.313 2.630 -6.640 1.00 3.34 H new ATOM 0 HA ILE A 23 -9.453 0.002 -7.040 1.00 35.24 H new ATOM 0 HB ILE A 23 -7.865 2.585 -6.740 1.00 23.21 H new ATOM 0 HG12 ILE A 23 -8.532 1.182 -9.324 1.00 62.40 H new ATOM 0 HG13 ILE A 23 -9.713 2.238 -8.575 1.00 62.40 H new ATOM 0 HG21 ILE A 23 -6.086 1.408 -7.973 1.00 40.54 H new ATOM 0 HG22 ILE A 23 -6.432 0.626 -6.412 1.00 40.54 H new ATOM 0 HG23 ILE A 23 -7.046 -0.090 -7.920 1.00 40.54 H new ATOM 0 HD11 ILE A 23 -8.398 3.442 -10.250 1.00 14.13 H new ATOM 0 HD12 ILE A 23 -8.097 4.104 -8.625 1.00 14.13 H new ATOM 0 HD13 ILE A 23 -6.898 3.032 -9.386 1.00 14.13 H new ATOM 402 N MET A 24 -8.247 1.432 -4.295 1.00 14.13 N ATOM 403 CA MET A 24 -7.668 1.154 -2.986 1.00 21.42 C ATOM 404 C MET A 24 -8.589 0.259 -2.163 1.00 30.42 C ATOM 405 O MET A 24 -8.145 -0.417 -1.235 1.00 61.32 O ATOM 406 CB MET A 24 -7.401 2.459 -2.234 1.00 51.12 C ATOM 407 CG MET A 24 -6.513 2.287 -1.013 1.00 23.41 C ATOM 408 SD MET A 24 -7.066 3.270 0.393 1.00 14.13 S ATOM 409 CE MET A 24 -8.688 2.566 0.682 1.00 63.23 C ATOM 0 H MET A 24 -8.386 2.423 -4.493 1.00 14.13 H new ATOM 0 HA MET A 24 -6.724 0.632 -3.138 1.00 21.42 H new ATOM 0 HB2 MET A 24 -6.935 3.172 -2.914 1.00 51.12 H new ATOM 0 HB3 MET A 24 -8.352 2.891 -1.923 1.00 51.12 H new ATOM 0 HG2 MET A 24 -6.492 1.235 -0.730 1.00 23.41 H new ATOM 0 HG3 MET A 24 -5.492 2.569 -1.269 1.00 23.41 H new ATOM 0 HE1 MET A 24 -8.926 2.625 1.744 1.00 63.23 H new ATOM 0 HE2 MET A 24 -9.433 3.121 0.112 1.00 63.23 H new ATOM 0 HE3 MET A 24 -8.693 1.523 0.366 1.00 63.23 H new ATOM 419 N GLN A 25 -9.872 0.260 -2.509 1.00 13.13 N ATOM 420 CA GLN A 25 -10.855 -0.551 -1.800 1.00 61.42 C ATOM 421 C GLN A 25 -10.834 -1.992 -2.301 1.00 54.33 C ATOM 422 O GLN A 25 -10.865 -2.935 -1.511 1.00 61.31 O ATOM 423 CB GLN A 25 -12.255 0.041 -1.971 1.00 60.40 C ATOM 424 CG GLN A 25 -12.633 1.033 -0.884 1.00 5.45 C ATOM 425 CD GLN A 25 -13.059 0.355 0.403 1.00 11.14 C ATOM 426 OE1 GLN A 25 -13.749 -0.665 0.382 1.00 2.21 O ATOM 427 NE2 GLN A 25 -12.650 0.919 1.534 1.00 71.01 N ATOM 0 H GLN A 25 -10.255 0.813 -3.276 1.00 13.13 H new ATOM 0 HA GLN A 25 -10.595 -0.550 -0.741 1.00 61.42 H new ATOM 0 HB2 GLN A 25 -12.315 0.536 -2.940 1.00 60.40 H new ATOM 0 HB3 GLN A 25 -12.984 -0.769 -1.981 1.00 60.40 H new ATOM 0 HG2 GLN A 25 -11.784 1.686 -0.682 1.00 5.45 H new ATOM 0 HG3 GLN A 25 -13.444 1.667 -1.242 1.00 5.45 H new ATOM 0 HE21 GLN A 25 -12.079 1.764 1.505 1.00 71.01 H new ATOM 0 HE22 GLN A 25 -12.906 0.507 2.431 1.00 71.01 H new ATOM 436 N PHE A 26 -10.783 -2.154 -3.619 1.00 41.23 N ATOM 437 CA PHE A 26 -10.760 -3.480 -4.226 1.00 42.52 C ATOM 438 C PHE A 26 -9.661 -4.341 -3.610 1.00 12.30 C ATOM 439 O PHE A 26 -9.819 -5.553 -3.459 1.00 51.42 O ATOM 440 CB PHE A 26 -10.549 -3.368 -5.738 1.00 24.24 C ATOM 441 CG PHE A 26 -11.745 -2.834 -6.472 1.00 43.42 C ATOM 442 CD1 PHE A 26 -13.016 -3.309 -6.192 1.00 43.20 C ATOM 443 CD2 PHE A 26 -11.598 -1.856 -7.443 1.00 61.33 C ATOM 444 CE1 PHE A 26 -14.119 -2.819 -6.866 1.00 4.31 C ATOM 445 CE2 PHE A 26 -12.697 -1.362 -8.120 1.00 60.21 C ATOM 446 CZ PHE A 26 -13.959 -1.845 -7.832 1.00 3.20 C ATOM 0 H PHE A 26 -10.757 -1.384 -4.287 1.00 41.23 H new ATOM 0 HA PHE A 26 -11.721 -3.957 -4.034 1.00 42.52 H new ATOM 0 HB2 PHE A 26 -9.695 -2.719 -5.930 1.00 24.24 H new ATOM 0 HB3 PHE A 26 -10.298 -4.351 -6.136 1.00 24.24 H new ATOM 0 HD1 PHE A 26 -13.147 -4.071 -5.438 1.00 43.20 H new ATOM 0 HD2 PHE A 26 -10.614 -1.476 -7.673 1.00 61.33 H new ATOM 0 HE1 PHE A 26 -15.104 -3.197 -6.637 1.00 4.31 H new ATOM 0 HE2 PHE A 26 -12.569 -0.599 -8.874 1.00 60.21 H new ATOM 0 HZ PHE A 26 -14.819 -1.462 -8.361 1.00 3.20 H new ATOM 456 N ILE A 27 -8.549 -3.706 -3.257 1.00 24.15 N ATOM 457 CA ILE A 27 -7.424 -4.413 -2.657 1.00 31.25 C ATOM 458 C ILE A 27 -7.857 -5.175 -1.408 1.00 44.31 C ATOM 459 O ILE A 27 -7.518 -6.344 -1.233 1.00 61.42 O ATOM 460 CB ILE A 27 -6.284 -3.446 -2.285 1.00 74.22 C ATOM 461 CG1 ILE A 27 -5.829 -2.662 -3.518 1.00 35.31 C ATOM 462 CG2 ILE A 27 -5.118 -4.211 -1.677 1.00 12.22 C ATOM 463 CD1 ILE A 27 -4.732 -1.663 -3.227 1.00 51.41 C ATOM 0 H ILE A 27 -8.403 -2.704 -3.376 1.00 24.15 H new ATOM 0 HA ILE A 27 -7.061 -5.119 -3.404 1.00 31.25 H new ATOM 0 HB ILE A 27 -6.655 -2.738 -1.544 1.00 74.22 H new ATOM 0 HG12 ILE A 27 -5.479 -3.363 -4.276 1.00 35.31 H new ATOM 0 HG13 ILE A 27 -6.685 -2.136 -3.941 1.00 35.31 H new ATOM 0 HG21 ILE A 27 -4.320 -3.514 -1.419 1.00 12.22 H new ATOM 0 HG22 ILE A 27 -5.452 -4.729 -0.778 1.00 12.22 H new ATOM 0 HG23 ILE A 27 -4.745 -4.939 -2.398 1.00 12.22 H new ATOM 0 HD11 ILE A 27 -4.459 -1.144 -4.146 1.00 51.41 H new ATOM 0 HD12 ILE A 27 -5.085 -0.939 -2.492 1.00 51.41 H new ATOM 0 HD13 ILE A 27 -3.860 -2.185 -2.833 1.00 51.41 H new ATOM 475 N GLY A 28 -8.609 -4.503 -0.542 1.00 55.54 N ATOM 476 CA GLY A 28 -9.078 -5.132 0.678 1.00 20.13 C ATOM 477 C GLY A 28 -10.209 -6.110 0.429 1.00 12.22 C ATOM 478 O GLY A 28 -10.486 -6.973 1.262 1.00 43.13 O ATOM 0 H GLY A 28 -8.902 -3.534 -0.664 1.00 55.54 H new ATOM 0 HA2 GLY A 28 -8.249 -5.654 1.156 1.00 20.13 H new ATOM 0 HA3 GLY A 28 -9.414 -4.363 1.374 1.00 20.13 H new ATOM 482 N GLN A 29 -10.865 -5.973 -0.719 1.00 34.25 N ATOM 483 CA GLN A 29 -11.975 -6.851 -1.073 1.00 4.22 C ATOM 484 C GLN A 29 -11.467 -8.221 -1.508 1.00 62.42 C ATOM 485 O GLN A 29 -12.174 -9.222 -1.394 1.00 0.50 O ATOM 486 CB GLN A 29 -12.811 -6.225 -2.190 1.00 42.14 C ATOM 487 CG GLN A 29 -13.854 -7.166 -2.769 1.00 75.44 C ATOM 488 CD GLN A 29 -15.144 -6.456 -3.133 1.00 24.21 C ATOM 489 OE1 GLN A 29 -16.106 -6.461 -2.365 1.00 74.43 O ATOM 490 NE2 GLN A 29 -15.169 -5.840 -4.309 1.00 1.44 N ATOM 0 H GLN A 29 -10.648 -5.264 -1.419 1.00 34.25 H new ATOM 0 HA GLN A 29 -12.600 -6.980 -0.190 1.00 4.22 H new ATOM 0 HB2 GLN A 29 -13.310 -5.336 -1.804 1.00 42.14 H new ATOM 0 HB3 GLN A 29 -12.147 -5.896 -2.989 1.00 42.14 H new ATOM 0 HG2 GLN A 29 -13.448 -7.651 -3.657 1.00 75.44 H new ATOM 0 HG3 GLN A 29 -14.069 -7.953 -2.046 1.00 75.44 H new ATOM 0 HE21 GLN A 29 -14.348 -5.862 -4.914 1.00 1.44 H new ATOM 0 HE22 GLN A 29 -16.009 -5.345 -4.608 1.00 1.44 H new ATOM 499 N GLY A 30 -10.235 -8.259 -2.009 1.00 34.54 N ATOM 500 CA GLY A 30 -9.654 -9.512 -2.454 1.00 72.41 C ATOM 501 C GLY A 30 -9.462 -9.560 -3.957 1.00 32.41 C ATOM 502 O GLY A 30 -9.344 -10.638 -4.540 1.00 23.11 O ATOM 0 H GLY A 30 -9.630 -7.445 -2.114 1.00 34.54 H new ATOM 0 HA2 GLY A 30 -8.692 -9.658 -1.963 1.00 72.41 H new ATOM 0 HA3 GLY A 30 -10.297 -10.337 -2.146 1.00 72.41 H new ATOM 506 N TRP A 31 -9.433 -8.391 -4.585 1.00 40.14 N ATOM 507 CA TRP A 31 -9.256 -8.304 -6.031 1.00 22.34 C ATOM 508 C TRP A 31 -7.781 -8.398 -6.405 1.00 23.02 C ATOM 509 O TRP A 31 -6.927 -7.783 -5.765 1.00 42.45 O ATOM 510 CB TRP A 31 -9.847 -6.997 -6.560 1.00 41.30 C ATOM 511 CG TRP A 31 -11.331 -7.055 -6.763 1.00 43.21 C ATOM 512 CD1 TRP A 31 -12.214 -7.874 -6.121 1.00 33.43 C ATOM 513 CD2 TRP A 31 -12.103 -6.262 -7.672 1.00 20.52 C ATOM 514 NE1 TRP A 31 -13.490 -7.639 -6.575 1.00 65.14 N ATOM 515 CE2 TRP A 31 -13.448 -6.654 -7.526 1.00 72.35 C ATOM 516 CE3 TRP A 31 -11.790 -5.259 -8.592 1.00 44.22 C ATOM 517 CZ2 TRP A 31 -14.475 -6.078 -8.269 1.00 14.44 C ATOM 518 CZ3 TRP A 31 -12.810 -4.688 -9.328 1.00 52.32 C ATOM 519 CH2 TRP A 31 -14.140 -5.097 -9.163 1.00 21.44 C ATOM 0 H TRP A 31 -9.530 -7.490 -4.117 1.00 40.14 H new ATOM 0 HA TRP A 31 -9.781 -9.143 -6.488 1.00 22.34 H new ATOM 0 HB2 TRP A 31 -9.614 -6.193 -5.862 1.00 41.30 H new ATOM 0 HB3 TRP A 31 -9.368 -6.747 -7.506 1.00 41.30 H new ATOM 0 HD1 TRP A 31 -11.949 -8.600 -5.367 1.00 33.43 H new ATOM 0 HE1 TRP A 31 -14.331 -8.120 -6.256 1.00 65.14 H new ATOM 0 HE3 TRP A 31 -10.768 -4.935 -8.726 1.00 44.22 H new ATOM 0 HZ2 TRP A 31 -15.500 -6.394 -8.144 1.00 14.44 H new ATOM 0 HZ3 TRP A 31 -12.578 -3.913 -10.043 1.00 52.32 H new ATOM 0 HH2 TRP A 31 -14.915 -4.630 -9.752 1.00 21.44 H new ATOM 530 N THR A 32 -7.486 -9.172 -7.445 1.00 13.01 N ATOM 531 CA THR A 32 -6.114 -9.347 -7.903 1.00 41.33 C ATOM 532 C THR A 32 -5.689 -8.202 -8.815 1.00 41.53 C ATOM 533 O THR A 32 -6.485 -7.314 -9.125 1.00 63.51 O ATOM 534 CB THR A 32 -5.938 -10.679 -8.656 1.00 33.33 C ATOM 535 OG1 THR A 32 -6.687 -10.655 -9.876 1.00 33.41 O ATOM 536 CG2 THR A 32 -6.395 -11.849 -7.797 1.00 63.54 C ATOM 0 H THR A 32 -8.180 -9.688 -7.986 1.00 13.01 H new ATOM 0 HA THR A 32 -5.483 -9.354 -7.014 1.00 41.33 H new ATOM 0 HB THR A 32 -4.880 -10.806 -8.883 1.00 33.33 H new ATOM 0 HG1 THR A 32 -6.569 -11.505 -10.349 1.00 33.41 H new ATOM 0 HG21 THR A 32 -6.262 -12.779 -8.349 1.00 63.54 H new ATOM 0 HG22 THR A 32 -5.803 -11.882 -6.882 1.00 63.54 H new ATOM 0 HG23 THR A 32 -7.448 -11.725 -7.544 1.00 63.54 H new ATOM 544 N ILE A 33 -4.431 -8.227 -9.242 1.00 60.23 N ATOM 545 CA ILE A 33 -3.902 -7.191 -10.121 1.00 23.43 C ATOM 546 C ILE A 33 -4.662 -7.150 -11.442 1.00 43.01 C ATOM 547 O ILE A 33 -4.810 -6.091 -12.052 1.00 45.20 O ATOM 548 CB ILE A 33 -2.405 -7.409 -10.409 1.00 45.21 C ATOM 549 CG1 ILE A 33 -1.616 -7.481 -9.100 1.00 22.00 C ATOM 550 CG2 ILE A 33 -1.869 -6.295 -11.296 1.00 3.42 C ATOM 551 CD1 ILE A 33 -1.255 -8.891 -8.689 1.00 63.32 C ATOM 0 H ILE A 33 -3.759 -8.953 -8.994 1.00 60.23 H new ATOM 0 HA ILE A 33 -4.030 -6.241 -9.602 1.00 23.43 H new ATOM 0 HB ILE A 33 -2.286 -8.356 -10.935 1.00 45.21 H new ATOM 0 HG12 ILE A 33 -0.702 -6.896 -9.203 1.00 22.00 H new ATOM 0 HG13 ILE A 33 -2.202 -7.019 -8.306 1.00 22.00 H new ATOM 0 HG21 ILE A 33 -0.810 -6.463 -11.491 1.00 3.42 H new ATOM 0 HG22 ILE A 33 -2.415 -6.287 -12.240 1.00 3.42 H new ATOM 0 HG23 ILE A 33 -1.998 -5.336 -10.794 1.00 3.42 H new ATOM 0 HD11 ILE A 33 -0.697 -8.866 -7.753 1.00 63.32 H new ATOM 0 HD12 ILE A 33 -2.165 -9.475 -8.553 1.00 63.32 H new ATOM 0 HD13 ILE A 33 -0.642 -9.350 -9.464 1.00 63.32 H new ATOM 563 N ASP A 34 -5.143 -8.309 -11.878 1.00 11.13 N ATOM 564 CA ASP A 34 -5.891 -8.405 -13.126 1.00 32.42 C ATOM 565 C ASP A 34 -7.297 -7.836 -12.962 1.00 41.22 C ATOM 566 O ASP A 34 -7.850 -7.249 -13.892 1.00 35.23 O ATOM 567 CB ASP A 34 -5.968 -9.861 -13.588 1.00 30.41 C ATOM 568 CG ASP A 34 -6.604 -10.001 -14.957 1.00 35.52 C ATOM 569 OD1 ASP A 34 -7.848 -10.097 -15.026 1.00 5.04 O ATOM 570 OD2 ASP A 34 -5.859 -10.017 -15.959 1.00 55.52 O ATOM 0 H ASP A 34 -5.028 -9.195 -11.386 1.00 11.13 H new ATOM 0 HA ASP A 34 -5.367 -7.819 -13.881 1.00 32.42 H new ATOM 0 HB2 ASP A 34 -4.964 -10.285 -13.612 1.00 30.41 H new ATOM 0 HB3 ASP A 34 -6.541 -10.439 -12.863 1.00 30.41 H new ATOM 575 N GLN A 35 -7.868 -8.014 -11.775 1.00 63.23 N ATOM 576 CA GLN A 35 -9.210 -7.519 -11.491 1.00 64.35 C ATOM 577 C GLN A 35 -9.302 -6.019 -11.750 1.00 35.12 C ATOM 578 O GLN A 35 -10.145 -5.564 -12.523 1.00 55.15 O ATOM 579 CB GLN A 35 -9.592 -7.824 -10.042 1.00 54.21 C ATOM 580 CG GLN A 35 -10.351 -9.131 -9.875 1.00 3.31 C ATOM 581 CD GLN A 35 -9.464 -10.347 -10.054 1.00 21.13 C ATOM 582 OE1 GLN A 35 -9.141 -11.041 -9.089 1.00 63.23 O ATOM 583 NE2 GLN A 35 -9.065 -10.612 -11.292 1.00 60.42 N ATOM 0 H GLN A 35 -7.423 -8.497 -10.995 1.00 63.23 H new ATOM 0 HA GLN A 35 -9.907 -8.027 -12.157 1.00 64.35 H new ATOM 0 HB2 GLN A 35 -8.687 -7.859 -9.436 1.00 54.21 H new ATOM 0 HB3 GLN A 35 -10.202 -7.007 -9.656 1.00 54.21 H new ATOM 0 HG2 GLN A 35 -10.805 -9.159 -8.884 1.00 3.31 H new ATOM 0 HG3 GLN A 35 -11.165 -9.170 -10.599 1.00 3.31 H new ATOM 0 HE21 GLN A 35 -9.357 -10.010 -12.062 1.00 60.42 H new ATOM 0 HE22 GLN A 35 -8.467 -11.418 -11.473 1.00 60.42 H new ATOM 592 N ILE A 36 -8.432 -5.256 -11.097 1.00 62.44 N ATOM 593 CA ILE A 36 -8.416 -3.808 -11.258 1.00 2.34 C ATOM 594 C ILE A 36 -7.916 -3.413 -12.643 1.00 65.31 C ATOM 595 O ILE A 36 -8.550 -2.622 -13.340 1.00 64.12 O ATOM 596 CB ILE A 36 -7.530 -3.133 -10.193 1.00 71.42 C ATOM 597 CG1 ILE A 36 -8.035 -3.472 -8.789 1.00 61.22 C ATOM 598 CG2 ILE A 36 -7.504 -1.627 -10.403 1.00 42.23 C ATOM 599 CD1 ILE A 36 -7.367 -4.687 -8.184 1.00 33.21 C ATOM 0 H ILE A 36 -7.729 -5.617 -10.452 1.00 62.44 H new ATOM 0 HA ILE A 36 -9.444 -3.466 -11.135 1.00 2.34 H new ATOM 0 HB ILE A 36 -6.513 -3.512 -10.294 1.00 71.42 H new ATOM 0 HG12 ILE A 36 -7.872 -2.615 -8.136 1.00 61.22 H new ATOM 0 HG13 ILE A 36 -9.111 -3.641 -8.830 1.00 61.22 H new ATOM 0 HG21 ILE A 36 -6.874 -1.164 -9.643 1.00 42.23 H new ATOM 0 HG22 ILE A 36 -7.103 -1.404 -11.392 1.00 42.23 H new ATOM 0 HG23 ILE A 36 -8.517 -1.231 -10.325 1.00 42.23 H new ATOM 0 HD11 ILE A 36 -7.774 -4.868 -7.189 1.00 33.21 H new ATOM 0 HD12 ILE A 36 -7.552 -5.556 -8.815 1.00 33.21 H new ATOM 0 HD13 ILE A 36 -6.293 -4.513 -8.111 1.00 33.21 H new ATOM 611 N GLU A 37 -6.775 -3.972 -13.036 1.00 31.31 N ATOM 612 CA GLU A 37 -6.191 -3.679 -14.339 1.00 64.12 C ATOM 613 C GLU A 37 -7.215 -3.880 -15.452 1.00 62.44 C ATOM 614 O GLU A 37 -7.240 -3.134 -16.432 1.00 24.44 O ATOM 615 CB GLU A 37 -4.970 -4.568 -14.587 1.00 72.12 C ATOM 616 CG GLU A 37 -3.719 -4.099 -13.864 1.00 63.24 C ATOM 617 CD GLU A 37 -2.522 -4.993 -14.130 1.00 15.44 C ATOM 618 OE1 GLU A 37 -2.731 -6.170 -14.492 1.00 3.41 O ATOM 619 OE2 GLU A 37 -1.379 -4.516 -13.975 1.00 10.42 O ATOM 0 H GLU A 37 -6.238 -4.630 -12.471 1.00 31.31 H new ATOM 0 HA GLU A 37 -5.878 -2.635 -14.342 1.00 64.12 H new ATOM 0 HB2 GLU A 37 -5.202 -5.585 -14.272 1.00 72.12 H new ATOM 0 HB3 GLU A 37 -4.769 -4.604 -15.658 1.00 72.12 H new ATOM 0 HG2 GLU A 37 -3.484 -3.081 -14.175 1.00 63.24 H new ATOM 0 HG3 GLU A 37 -3.913 -4.068 -12.792 1.00 63.24 H new ATOM 626 N LYS A 38 -8.059 -4.895 -15.295 1.00 42.54 N ATOM 627 CA LYS A 38 -9.086 -5.196 -16.285 1.00 53.31 C ATOM 628 C LYS A 38 -10.351 -4.384 -16.021 1.00 23.30 C ATOM 629 O LYS A 38 -11.132 -4.120 -16.935 1.00 44.30 O ATOM 630 CB LYS A 38 -9.415 -6.690 -16.271 1.00 65.41 C ATOM 631 CG LYS A 38 -10.285 -7.133 -17.435 1.00 3.13 C ATOM 632 CD LYS A 38 -10.293 -8.645 -17.581 1.00 33.41 C ATOM 633 CE LYS A 38 -10.911 -9.074 -18.903 1.00 41.02 C ATOM 634 NZ LYS A 38 -10.002 -8.807 -20.052 1.00 52.43 N ATOM 0 H LYS A 38 -8.052 -5.523 -14.491 1.00 42.54 H new ATOM 0 HA LYS A 38 -8.699 -4.925 -17.267 1.00 53.31 H new ATOM 0 HB2 LYS A 38 -8.485 -7.258 -16.287 1.00 65.41 H new ATOM 0 HB3 LYS A 38 -9.921 -6.933 -15.337 1.00 65.41 H new ATOM 0 HG2 LYS A 38 -11.304 -6.776 -17.286 1.00 3.13 H new ATOM 0 HG3 LYS A 38 -9.920 -6.679 -18.357 1.00 3.13 H new ATOM 0 HD2 LYS A 38 -9.273 -9.023 -17.515 1.00 33.41 H new ATOM 0 HD3 LYS A 38 -10.851 -9.088 -16.756 1.00 33.41 H new ATOM 0 HE2 LYS A 38 -11.147 -10.138 -18.866 1.00 41.02 H new ATOM 0 HE3 LYS A 38 -11.852 -8.544 -19.053 1.00 41.02 H new ATOM 0 HZ1 LYS A 38 -10.362 -9.290 -20.899 1.00 52.43 H new ATOM 0 HZ2 LYS A 38 -9.958 -7.783 -20.230 1.00 52.43 H new ATOM 0 HZ3 LYS A 38 -9.049 -9.161 -19.831 1.00 52.43 H new ATOM 648 N TRP A 39 -10.545 -3.992 -14.767 1.00 43.22 N ATOM 649 CA TRP A 39 -11.714 -3.209 -14.384 1.00 11.10 C ATOM 650 C TRP A 39 -11.719 -1.857 -15.089 1.00 1.11 C ATOM 651 O TRP A 39 -12.774 -1.347 -15.469 1.00 31.43 O ATOM 652 CB TRP A 39 -11.744 -3.008 -12.868 1.00 52.30 C ATOM 653 CG TRP A 39 -12.909 -2.189 -12.401 1.00 13.25 C ATOM 654 CD1 TRP A 39 -14.075 -2.654 -11.863 1.00 31.51 C ATOM 655 CD2 TRP A 39 -13.021 -0.762 -12.431 1.00 40.21 C ATOM 656 NE1 TRP A 39 -14.905 -1.603 -11.557 1.00 40.34 N ATOM 657 CE2 TRP A 39 -14.281 -0.431 -11.896 1.00 32.05 C ATOM 658 CE3 TRP A 39 -12.179 0.269 -12.857 1.00 24.23 C ATOM 659 CZ2 TRP A 39 -14.717 0.886 -11.777 1.00 3.02 C ATOM 660 CZ3 TRP A 39 -12.613 1.575 -12.738 1.00 45.45 C ATOM 661 CH2 TRP A 39 -13.872 1.875 -12.202 1.00 4.05 C ATOM 0 H TRP A 39 -9.908 -4.203 -13.999 1.00 43.22 H new ATOM 0 HA TRP A 39 -12.604 -3.759 -14.688 1.00 11.10 H new ATOM 0 HB2 TRP A 39 -11.775 -3.982 -12.380 1.00 52.30 H new ATOM 0 HB3 TRP A 39 -10.819 -2.524 -12.554 1.00 52.30 H new ATOM 0 HD1 TRP A 39 -14.310 -3.696 -11.702 1.00 31.51 H new ATOM 0 HE1 TRP A 39 -15.835 -1.682 -11.145 1.00 40.34 H new ATOM 0 HE3 TRP A 39 -11.206 0.049 -13.272 1.00 24.23 H new ATOM 0 HZ2 TRP A 39 -15.687 1.119 -11.364 1.00 3.02 H new ATOM 0 HZ3 TRP A 39 -11.970 2.379 -13.064 1.00 45.45 H new ATOM 0 HH2 TRP A 39 -14.182 2.907 -12.123 1.00 4.05 H new