USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 372 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 1 VAL N :NH3+ 174:sc= -0.718 (180deg=-0.858) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= -0.478 (180deg=-1.95!) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot -150:sc= -0.727 USER MOD Single : B 6 THR OG1 : rot 140:sc= 2.16 USER MOD Single : B 8 HIS : no HD1:sc= -4.57! K(o=-4.6!,f=-3.7) USER MOD Single : B 9 ASN : amide:sc= -0.0162 X(o=-0.016,f=-0.016) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 180:sc= 0.076 USER MOD Single : B 16 HIS : no HE2:sc= 0.445 K(o=0.45,f=-3.7!) USER MOD Single : B 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.329 0.000 0.000 1.00 3.00 N ATOM 2 CA VAL A 1 2.094 -0.002 -1.242 1.00 12.15 C ATOM 3 C VAL A 1 1.574 1.056 -2.209 1.00 21.14 C ATOM 4 O VAL A 1 1.640 0.885 -3.425 1.00 72.14 O ATOM 5 CB VAL A 1 2.044 -1.379 -1.929 1.00 60.22 C ATOM 6 CG1 VAL A 1 2.653 -2.446 -1.032 1.00 72.34 C ATOM 7 CG2 VAL A 1 0.613 -1.737 -2.302 1.00 1.14 C ATOM 0 H1 VAL A 1 1.636 -0.794 0.598 1.00 3.00 H new ATOM 0 H2 VAL A 1 1.488 0.895 0.504 1.00 3.00 H new ATOM 0 H3 VAL A 1 0.317 -0.100 -0.216 1.00 3.00 H new ATOM 0 HA VAL A 1 3.127 0.227 -0.979 1.00 12.15 H new ATOM 0 HB VAL A 1 2.632 -1.330 -2.845 1.00 60.22 H new ATOM 0 HG11 VAL A 1 2.609 -3.412 -1.534 1.00 72.34 H new ATOM 0 HG12 VAL A 1 3.692 -2.194 -0.821 1.00 72.34 H new ATOM 0 HG13 VAL A 1 2.095 -2.497 -0.097 1.00 72.34 H new ATOM 0 HG21 VAL A 1 0.597 -2.713 -2.786 1.00 1.14 H new ATOM 0 HG22 VAL A 1 -0.001 -1.768 -1.402 1.00 1.14 H new ATOM 0 HG23 VAL A 1 0.216 -0.986 -2.985 1.00 1.14 H new ATOM 17 N ALA A 2 1.058 2.150 -1.658 1.00 73.15 N ATOM 18 CA ALA A 2 0.529 3.237 -2.472 1.00 53.43 C ATOM 19 C ALA A 2 1.422 4.470 -2.389 1.00 3.31 C ATOM 20 O ALA A 2 1.376 5.217 -1.411 1.00 61.02 O ATOM 21 CB ALA A 2 -0.889 3.580 -2.038 1.00 43.13 C ATOM 0 H ALA A 2 0.995 2.307 -0.652 1.00 73.15 H new ATOM 0 HA ALA A 2 0.509 2.904 -3.510 1.00 53.43 H new ATOM 0 HB1 ALA A 2 -1.271 4.393 -2.655 1.00 43.13 H new ATOM 0 HB2 ALA A 2 -1.527 2.704 -2.156 1.00 43.13 H new ATOM 0 HB3 ALA A 2 -0.885 3.888 -0.992 1.00 43.13 H new ATOM 27 N ARG A 3 2.235 4.677 -3.420 1.00 1.12 N ATOM 28 CA ARG A 3 3.141 5.819 -3.462 1.00 32.35 C ATOM 29 C ARG A 3 2.850 6.699 -4.673 1.00 50.52 C ATOM 30 O ARG A 3 3.386 7.800 -4.797 1.00 22.23 O ATOM 31 CB ARG A 3 4.594 5.343 -3.501 1.00 21.32 C ATOM 32 CG ARG A 3 4.766 3.878 -3.132 1.00 15.23 C ATOM 33 CD ARG A 3 6.225 3.455 -3.193 1.00 10.41 C ATOM 34 NE ARG A 3 6.826 3.370 -1.865 1.00 3.22 N ATOM 35 CZ ARG A 3 6.665 2.333 -1.050 1.00 43.24 C ATOM 36 NH1 ARG A 3 5.926 1.299 -1.427 1.00 22.22 N ATOM 37 NH2 ARG A 3 7.245 2.329 0.143 1.00 11.22 N ATOM 0 H ARG A 3 2.285 4.069 -4.237 1.00 1.12 H new ATOM 0 HA ARG A 3 2.984 6.409 -2.559 1.00 32.35 H new ATOM 0 HB2 ARG A 3 4.994 5.506 -4.502 1.00 21.32 H new ATOM 0 HB3 ARG A 3 5.186 5.953 -2.818 1.00 21.32 H new ATOM 0 HG2 ARG A 3 4.378 3.707 -2.128 1.00 15.23 H new ATOM 0 HG3 ARG A 3 4.178 3.260 -3.810 1.00 15.23 H new ATOM 0 HD2 ARG A 3 6.301 2.487 -3.688 1.00 10.41 H new ATOM 0 HD3 ARG A 3 6.784 4.168 -3.799 1.00 10.41 H new ATOM 0 HE ARG A 3 7.401 4.149 -1.545 1.00 3.22 H new ATOM 0 HH11 ARG A 3 5.480 1.298 -2.344 1.00 22.22 H new ATOM 0 HH12 ARG A 3 5.804 0.504 -0.800 1.00 22.22 H new ATOM 0 HH21 ARG A 3 7.815 3.123 0.436 1.00 11.22 H new ATOM 0 HH22 ARG A 3 7.121 1.532 0.768 1.00 11.22 H new ATOM 51 N GLY A 4 1.997 6.206 -5.566 1.00 12.31 N ATOM 52 CA GLY A 4 1.650 6.961 -6.756 1.00 60.31 C ATOM 53 C GLY A 4 0.434 7.841 -6.550 1.00 54.54 C ATOM 54 O GLY A 4 0.054 8.604 -7.439 1.00 71.11 O ATOM 0 H GLY A 4 1.540 5.297 -5.487 1.00 12.31 H new ATOM 0 HA2 GLY A 4 2.497 7.581 -7.049 1.00 60.31 H new ATOM 0 HA3 GLY A 4 1.460 6.271 -7.578 1.00 60.31 H new ATOM 58 N TRP A 5 -0.179 7.736 -5.377 1.00 74.31 N ATOM 59 CA TRP A 5 -1.362 8.528 -5.059 1.00 3.34 C ATOM 60 C TRP A 5 -1.124 9.387 -3.821 1.00 34.51 C ATOM 61 O TRP A 5 -1.940 10.244 -3.482 1.00 10.21 O ATOM 62 CB TRP A 5 -2.569 7.615 -4.837 1.00 43.24 C ATOM 63 CG TRP A 5 -3.471 7.524 -6.031 1.00 21.22 C ATOM 64 CD1 TRP A 5 -3.101 7.265 -7.320 1.00 32.43 C ATOM 65 CD2 TRP A 5 -4.892 7.693 -6.045 1.00 55.13 C ATOM 66 NE1 TRP A 5 -4.208 7.263 -8.135 1.00 25.43 N ATOM 67 CE2 TRP A 5 -5.319 7.522 -7.377 1.00 2.00 C ATOM 68 CE3 TRP A 5 -5.847 7.970 -5.063 1.00 41.30 C ATOM 69 CZ2 TRP A 5 -6.657 7.621 -7.748 1.00 70.13 C ATOM 70 CZ3 TRP A 5 -7.175 8.068 -5.433 1.00 44.42 C ATOM 71 CH2 TRP A 5 -7.570 7.893 -6.766 1.00 50.31 C ATOM 0 H TRP A 5 0.123 7.110 -4.630 1.00 74.31 H new ATOM 0 HA TRP A 5 -1.565 9.187 -5.903 1.00 3.34 H new ATOM 0 HB2 TRP A 5 -2.218 6.616 -4.579 1.00 43.24 H new ATOM 0 HB3 TRP A 5 -3.141 7.982 -3.985 1.00 43.24 H new ATOM 0 HD1 TRP A 5 -2.088 7.088 -7.650 1.00 32.43 H new ATOM 0 HE1 TRP A 5 -4.203 7.096 -9.141 1.00 25.43 H new ATOM 0 HE3 TRP A 5 -5.552 8.105 -4.033 1.00 41.30 H new ATOM 0 HZ2 TRP A 5 -6.964 7.488 -8.775 1.00 70.13 H new ATOM 0 HZ3 TRP A 5 -7.921 8.283 -4.682 1.00 44.42 H new ATOM 0 HH2 TRP A 5 -8.616 7.974 -7.023 1.00 50.31 H new ATOM 82 N LYS A 6 -0.003 9.151 -3.149 1.00 23.21 N ATOM 83 CA LYS A 6 0.343 9.903 -1.949 1.00 4.21 C ATOM 84 C LYS A 6 1.490 10.870 -2.225 1.00 1.50 C ATOM 85 O LYS A 6 1.754 11.777 -1.435 1.00 30.34 O ATOM 86 CB LYS A 6 0.729 8.948 -0.817 1.00 11.42 C ATOM 87 CG LYS A 6 2.077 8.278 -1.019 1.00 12.11 C ATOM 88 CD LYS A 6 3.197 9.072 -0.368 1.00 24.50 C ATOM 89 CE LYS A 6 4.112 8.175 0.453 1.00 74.35 C ATOM 90 NZ LYS A 6 5.418 8.829 0.741 1.00 14.42 N ATOM 0 H LYS A 6 0.682 8.444 -3.415 1.00 23.21 H new ATOM 0 HA LYS A 6 -0.531 10.480 -1.647 1.00 4.21 H new ATOM 0 HB2 LYS A 6 0.744 9.500 0.123 1.00 11.42 H new ATOM 0 HB3 LYS A 6 -0.039 8.180 -0.723 1.00 11.42 H new ATOM 0 HG2 LYS A 6 2.051 7.272 -0.599 1.00 12.11 H new ATOM 0 HG3 LYS A 6 2.276 8.173 -2.086 1.00 12.11 H new ATOM 0 HD2 LYS A 6 3.779 9.580 -1.137 1.00 24.50 H new ATOM 0 HD3 LYS A 6 2.772 9.844 0.273 1.00 24.50 H new ATOM 0 HE2 LYS A 6 3.621 7.917 1.391 1.00 74.35 H new ATOM 0 HE3 LYS A 6 4.284 7.242 -0.084 1.00 74.35 H new ATOM 0 HZ1 LYS A 6 6.012 8.186 1.302 1.00 14.42 H new ATOM 0 HZ2 LYS A 6 5.899 9.053 -0.154 1.00 14.42 H new ATOM 0 HZ3 LYS A 6 5.257 9.706 1.276 1.00 14.42 H new ATOM 104 N ARG A 7 2.167 10.672 -3.351 1.00 41.44 N ATOM 105 CA ARG A 7 3.285 11.528 -3.731 1.00 61.42 C ATOM 106 C ARG A 7 2.957 12.325 -4.990 1.00 75.32 C ATOM 107 O ARG A 7 3.353 13.482 -5.127 1.00 11.45 O ATOM 108 CB ARG A 7 4.543 10.687 -3.960 1.00 53.34 C ATOM 109 CG ARG A 7 5.702 11.474 -4.548 1.00 44.53 C ATOM 110 CD ARG A 7 6.043 11.000 -5.952 1.00 54.35 C ATOM 111 NE ARG A 7 6.204 12.115 -6.882 1.00 63.24 N ATOM 112 CZ ARG A 7 7.206 12.985 -6.820 1.00 21.23 C ATOM 113 NH1 ARG A 7 8.131 12.869 -5.876 1.00 53.45 N ATOM 114 NH2 ARG A 7 7.285 13.973 -7.702 1.00 72.42 N ATOM 0 H ARG A 7 1.961 9.927 -4.016 1.00 41.44 H new ATOM 0 HA ARG A 7 3.467 12.229 -2.916 1.00 61.42 H new ATOM 0 HB2 ARG A 7 4.855 10.250 -3.012 1.00 53.34 H new ATOM 0 HB3 ARG A 7 4.301 9.860 -4.627 1.00 53.34 H new ATOM 0 HG2 ARG A 7 5.448 12.534 -4.572 1.00 44.53 H new ATOM 0 HG3 ARG A 7 6.576 11.370 -3.906 1.00 44.53 H new ATOM 0 HD2 ARG A 7 6.963 10.416 -5.924 1.00 54.35 H new ATOM 0 HD3 ARG A 7 5.256 10.338 -6.312 1.00 54.35 H new ATOM 0 HE ARG A 7 5.509 12.232 -7.619 1.00 63.24 H new ATOM 0 HH11 ARG A 7 8.074 12.111 -5.196 1.00 53.45 H new ATOM 0 HH12 ARG A 7 8.900 13.538 -5.830 1.00 53.45 H new ATOM 0 HH21 ARG A 7 6.576 14.065 -8.429 1.00 72.42 H new ATOM 0 HH22 ARG A 7 8.055 14.640 -7.653 1.00 72.42 H new ATOM 128 N LYS A 8 2.230 11.697 -5.909 1.00 0.12 N ATOM 129 CA LYS A 8 1.847 12.346 -7.157 1.00 12.42 C ATOM 130 C LYS A 8 0.803 13.431 -6.908 1.00 21.51 C ATOM 131 O LYS A 8 -0.392 13.213 -7.110 1.00 32.42 O ATOM 132 CB LYS A 8 1.300 11.314 -8.146 1.00 12.44 C ATOM 133 CG LYS A 8 2.292 10.217 -8.490 1.00 35.32 C ATOM 134 CD LYS A 8 3.203 10.627 -9.634 1.00 54.25 C ATOM 135 CE LYS A 8 3.882 9.422 -10.266 1.00 20.20 C ATOM 136 NZ LYS A 8 4.364 9.715 -11.644 1.00 50.50 N ATOM 0 H LYS A 8 1.894 10.739 -5.812 1.00 0.12 H new ATOM 0 HA LYS A 8 2.736 12.812 -7.583 1.00 12.42 H new ATOM 0 HB2 LYS A 8 0.402 10.861 -7.726 1.00 12.44 H new ATOM 0 HB3 LYS A 8 1.002 11.823 -9.062 1.00 12.44 H new ATOM 0 HG2 LYS A 8 2.893 9.981 -7.612 1.00 35.32 H new ATOM 0 HG3 LYS A 8 1.753 9.309 -8.761 1.00 35.32 H new ATOM 0 HD2 LYS A 8 2.623 11.157 -10.390 1.00 54.25 H new ATOM 0 HD3 LYS A 8 3.959 11.321 -9.267 1.00 54.25 H new ATOM 0 HE2 LYS A 8 4.723 9.112 -9.646 1.00 20.20 H new ATOM 0 HE3 LYS A 8 3.183 8.586 -10.296 1.00 20.20 H new ATOM 0 HZ1 LYS A 8 5.185 9.114 -11.860 1.00 50.50 H new ATOM 0 HZ2 LYS A 8 3.604 9.521 -12.326 1.00 50.50 H new ATOM 0 HZ3 LYS A 8 4.641 10.715 -11.710 1.00 50.50 H new ATOM 150 N CYS A 9 1.262 14.598 -6.470 1.00 60.33 N ATOM 151 CA CYS A 9 0.367 15.716 -6.195 1.00 4.33 C ATOM 152 C CYS A 9 -0.051 16.409 -7.487 1.00 43.44 C ATOM 153 O CYS A 9 -1.228 16.451 -7.846 1.00 22.40 O ATOM 154 CB CYS A 9 1.045 16.720 -5.260 1.00 35.42 C ATOM 155 SG CYS A 9 0.327 16.784 -3.601 1.00 60.24 S ATOM 0 H CYS A 9 2.248 14.794 -6.298 1.00 60.33 H new ATOM 0 HA CYS A 9 -0.527 15.323 -5.710 1.00 4.33 H new ATOM 0 HB2 CYS A 9 2.102 16.467 -5.177 1.00 35.42 H new ATOM 0 HB3 CYS A 9 0.989 17.712 -5.707 1.00 35.42 H new ATOM 0 HG CYS A 9 0.968 17.659 -2.884 1.00 60.24 H new ATOM 161 N PRO A 10 0.935 16.969 -8.204 1.00 40.25 N ATOM 162 CA PRO A 10 0.694 17.672 -9.468 1.00 52.10 C ATOM 163 C PRO A 10 0.283 16.724 -10.590 1.00 4.04 C ATOM 164 O PRO A 10 -0.396 17.123 -11.536 1.00 50.14 O ATOM 165 CB PRO A 10 2.047 18.315 -9.780 1.00 43.41 C ATOM 166 CG PRO A 10 3.044 17.458 -9.080 1.00 5.32 C ATOM 167 CD PRO A 10 2.361 16.958 -7.837 1.00 50.52 C ATOM 0 HA PRO A 10 -0.125 18.387 -9.387 1.00 52.10 H new ATOM 0 HB2 PRO A 10 2.234 18.343 -10.854 1.00 43.41 H new ATOM 0 HB3 PRO A 10 2.088 19.344 -9.422 1.00 43.41 H new ATOM 0 HG2 PRO A 10 3.358 16.628 -9.713 1.00 5.32 H new ATOM 0 HG3 PRO A 10 3.940 18.026 -8.831 1.00 5.32 H new ATOM 0 HD2 PRO A 10 2.699 15.957 -7.568 1.00 50.52 H new ATOM 0 HD3 PRO A 10 2.561 17.603 -6.981 1.00 50.52 H new ATOM 175 N LEU A 11 0.699 15.467 -10.477 1.00 42.44 N ATOM 176 CA LEU A 11 0.374 14.461 -11.483 1.00 1.35 C ATOM 177 C LEU A 11 -1.076 14.007 -11.349 1.00 41.02 C ATOM 178 O LEU A 11 -1.936 14.400 -12.138 1.00 3.32 O ATOM 179 CB LEU A 11 1.311 13.259 -11.351 1.00 42.32 C ATOM 180 CG LEU A 11 2.557 13.279 -12.238 1.00 54.21 C ATOM 181 CD1 LEU A 11 3.817 13.229 -11.389 1.00 64.41 C ATOM 182 CD2 LEU A 11 2.528 12.120 -13.224 1.00 21.15 C ATOM 0 H LEU A 11 1.261 15.120 -9.700 1.00 42.44 H new ATOM 0 HA LEU A 11 0.506 14.910 -12.467 1.00 1.35 H new ATOM 0 HB2 LEU A 11 1.631 13.185 -10.312 1.00 42.32 H new ATOM 0 HB3 LEU A 11 0.744 12.355 -11.575 1.00 42.32 H new ATOM 0 HG LEU A 11 2.563 14.211 -12.804 1.00 54.21 H new ATOM 0 HD11 LEU A 11 4.693 13.244 -12.037 1.00 64.41 H new ATOM 0 HD12 LEU A 11 3.842 14.093 -10.724 1.00 64.41 H new ATOM 0 HD13 LEU A 11 3.820 12.314 -10.796 1.00 64.41 H new ATOM 0 HD21 LEU A 11 3.422 12.150 -13.847 1.00 21.15 H new ATOM 0 HD22 LEU A 11 2.498 11.178 -12.677 1.00 21.15 H new ATOM 0 HD23 LEU A 11 1.643 12.201 -13.855 1.00 21.15 H new ATOM 194 N PHE A 12 -1.341 13.178 -10.345 1.00 1.23 N ATOM 195 CA PHE A 12 -2.687 12.671 -10.107 1.00 13.32 C ATOM 196 C PHE A 12 -3.656 13.815 -9.820 1.00 31.43 C ATOM 197 O PHE A 12 -4.871 13.659 -9.940 1.00 25.23 O ATOM 198 CB PHE A 12 -2.684 11.684 -8.937 1.00 53.54 C ATOM 199 CG PHE A 12 -4.054 11.399 -8.391 1.00 22.13 C ATOM 200 CD1 PHE A 12 -5.049 10.891 -9.210 1.00 31.33 C ATOM 201 CD2 PHE A 12 -4.346 11.639 -7.058 1.00 1.03 C ATOM 202 CE1 PHE A 12 -6.310 10.626 -8.710 1.00 14.43 C ATOM 203 CE2 PHE A 12 -5.605 11.376 -6.552 1.00 0.30 C ATOM 204 CZ PHE A 12 -6.589 10.871 -7.379 1.00 62.52 C ATOM 0 H PHE A 12 -0.641 12.843 -9.683 1.00 1.23 H new ATOM 0 HA PHE A 12 -3.019 12.155 -11.008 1.00 13.32 H new ATOM 0 HB2 PHE A 12 -2.229 10.748 -9.262 1.00 53.54 H new ATOM 0 HB3 PHE A 12 -2.058 12.082 -8.138 1.00 53.54 H new ATOM 0 HD1 PHE A 12 -4.837 10.700 -10.252 1.00 31.33 H new ATOM 0 HD2 PHE A 12 -3.581 12.036 -6.407 1.00 1.03 H new ATOM 0 HE1 PHE A 12 -7.076 10.228 -9.359 1.00 14.43 H new ATOM 0 HE2 PHE A 12 -5.819 11.565 -5.511 1.00 0.30 H new ATOM 0 HZ PHE A 12 -7.574 10.668 -6.986 1.00 62.52 H new ATOM 214 N GLY A 13 -3.109 14.965 -9.439 1.00 24.02 N ATOM 215 CA GLY A 13 -3.938 16.118 -9.139 1.00 64.15 C ATOM 216 C GLY A 13 -4.589 16.701 -10.378 1.00 22.11 C ATOM 217 O GLY A 13 -5.756 16.431 -10.661 1.00 33.03 O ATOM 0 H GLY A 13 -2.106 15.119 -9.333 1.00 24.02 H new ATOM 0 HA2 GLY A 13 -4.711 15.830 -8.427 1.00 64.15 H new ATOM 0 HA3 GLY A 13 -3.330 16.884 -8.657 1.00 64.15 H new ATOM 221 N LYS A 14 -3.834 17.505 -11.119 1.00 25.32 N ATOM 222 CA LYS A 14 -4.343 18.129 -12.334 1.00 70.10 C ATOM 223 C LYS A 14 -3.586 17.630 -13.561 1.00 3.15 C ATOM 224 O LYS A 14 -3.996 17.870 -14.695 1.00 43.23 O ATOM 225 CB LYS A 14 -4.229 19.652 -12.236 1.00 35.11 C ATOM 226 CG LYS A 14 -2.797 20.155 -12.223 1.00 4.42 C ATOM 227 CD LYS A 14 -2.545 21.091 -11.052 1.00 21.41 C ATOM 228 CE LYS A 14 -1.109 20.993 -10.559 1.00 72.02 C ATOM 229 NZ LYS A 14 -0.701 22.205 -9.797 1.00 2.14 N ATOM 0 H LYS A 14 -2.866 17.740 -10.899 1.00 25.32 H new ATOM 0 HA LYS A 14 -5.393 17.855 -12.440 1.00 70.10 H new ATOM 0 HB2 LYS A 14 -4.756 20.102 -13.077 1.00 35.11 H new ATOM 0 HB3 LYS A 14 -4.731 19.988 -11.329 1.00 35.11 H new ATOM 0 HG2 LYS A 14 -2.113 19.308 -12.166 1.00 4.42 H new ATOM 0 HG3 LYS A 14 -2.584 20.674 -13.157 1.00 4.42 H new ATOM 0 HD2 LYS A 14 -2.758 22.117 -11.352 1.00 21.41 H new ATOM 0 HD3 LYS A 14 -3.228 20.849 -10.238 1.00 21.41 H new ATOM 0 HE2 LYS A 14 -1.002 20.112 -9.926 1.00 72.02 H new ATOM 0 HE3 LYS A 14 -0.441 20.857 -11.410 1.00 72.02 H new ATOM 0 HZ1 LYS A 14 0.283 22.100 -9.478 1.00 2.14 H new ATOM 0 HZ2 LYS A 14 -0.779 23.042 -10.409 1.00 2.14 H new ATOM 0 HZ3 LYS A 14 -1.322 22.321 -8.971 1.00 2.14 H new ATOM 243 N GLY A 15 -2.478 16.933 -13.324 1.00 34.10 N ATOM 244 CA GLY A 15 -1.683 16.410 -14.419 1.00 44.32 C ATOM 245 C GLY A 15 -2.509 15.611 -15.406 1.00 74.45 C ATOM 246 O GLY A 15 -2.180 15.541 -16.590 1.00 12.12 O ATOM 0 H GLY A 15 -2.118 16.722 -12.393 1.00 34.10 H new ATOM 0 HA2 GLY A 15 -1.200 17.237 -14.940 1.00 44.32 H new ATOM 0 HA3 GLY A 15 -0.890 15.778 -14.019 1.00 44.32 H new ATOM 250 N GLY A 16 -3.587 15.003 -14.919 1.00 21.04 N ATOM 251 CA GLY A 16 -4.445 14.211 -15.779 1.00 73.55 C ATOM 252 C GLY A 16 -5.289 15.066 -16.703 1.00 41.34 C ATOM 253 O GLY A 16 -6.405 15.451 -16.358 1.00 12.03 O ATOM 0 H GLY A 16 -3.881 15.045 -13.943 1.00 21.04 H new ATOM 0 HA2 GLY A 16 -3.832 13.534 -16.374 1.00 73.55 H new ATOM 0 HA3 GLY A 16 -5.098 13.592 -15.164 1.00 73.55 H new ATOM 280 N TYR B 2 -4.565 7.097 -14.096 1.00 54.21 N ATOM 281 CA TYR B 2 -4.236 6.757 -12.717 1.00 2.40 C ATOM 282 C TYR B 2 -5.362 5.958 -12.069 1.00 22.41 C ATOM 283 O TYR B 2 -5.126 5.146 -11.174 1.00 43.43 O ATOM 284 CB TYR B 2 -3.966 8.027 -11.907 1.00 64.25 C ATOM 285 CG TYR B 2 -4.754 9.227 -12.382 1.00 31.44 C ATOM 286 CD1 TYR B 2 -4.129 10.276 -13.044 1.00 63.31 C ATOM 287 CD2 TYR B 2 -6.124 9.312 -12.166 1.00 70.22 C ATOM 288 CE1 TYR B 2 -4.845 11.374 -13.479 1.00 2.45 C ATOM 289 CE2 TYR B 2 -6.848 10.406 -12.598 1.00 73.24 C ATOM 290 CZ TYR B 2 -6.204 11.435 -13.254 1.00 33.52 C ATOM 291 OH TYR B 2 -6.922 12.527 -13.685 1.00 31.34 O ATOM 0 HA TYR B 2 -3.337 6.141 -12.726 1.00 2.40 H new ATOM 0 HB2 TYR B 2 -4.204 7.838 -10.860 1.00 64.25 H new ATOM 0 HB3 TYR B 2 -2.902 8.259 -11.955 1.00 64.25 H new ATOM 0 HD1 TYR B 2 -3.065 10.232 -13.222 1.00 63.31 H new ATOM 0 HD2 TYR B 2 -6.631 8.509 -11.652 1.00 70.22 H new ATOM 0 HE1 TYR B 2 -4.343 12.181 -13.993 1.00 2.45 H new ATOM 0 HE2 TYR B 2 -7.913 10.456 -12.423 1.00 73.24 H new ATOM 0 HH TYR B 2 -7.866 12.412 -13.448 1.00 31.34 H new ATOM 301 N GLU B 3 -6.587 6.193 -12.529 1.00 2.02 N ATOM 302 CA GLU B 3 -7.750 5.495 -11.994 1.00 60.11 C ATOM 303 C GLU B 3 -7.562 3.983 -12.075 1.00 61.25 C ATOM 304 O GLU B 3 -7.983 3.246 -11.184 1.00 32.44 O ATOM 305 CB GLU B 3 -9.013 5.905 -12.755 1.00 63.51 C ATOM 306 CG GLU B 3 -9.404 7.358 -12.548 1.00 5.21 C ATOM 307 CD GLU B 3 -10.881 7.528 -12.251 1.00 42.41 C ATOM 308 OE1 GLU B 3 -11.505 8.431 -12.847 1.00 43.41 O ATOM 309 OE2 GLU B 3 -11.413 6.760 -11.423 1.00 63.34 O ATOM 0 H GLU B 3 -6.799 6.861 -13.270 1.00 2.02 H new ATOM 0 HA GLU B 3 -7.859 5.774 -10.946 1.00 60.11 H new ATOM 0 HB2 GLU B 3 -8.859 5.727 -13.819 1.00 63.51 H new ATOM 0 HB3 GLU B 3 -9.839 5.267 -12.441 1.00 63.51 H new ATOM 0 HG2 GLU B 3 -8.822 7.773 -11.726 1.00 5.21 H new ATOM 0 HG3 GLU B 3 -9.148 7.930 -13.440 1.00 5.21 H new ATOM 316 N ILE B 4 -6.927 3.529 -13.151 1.00 34.51 N ATOM 317 CA ILE B 4 -6.683 2.105 -13.349 1.00 11.22 C ATOM 318 C ILE B 4 -5.647 1.583 -12.360 1.00 21.44 C ATOM 319 O ILE B 4 -5.581 0.383 -12.087 1.00 51.40 O ATOM 320 CB ILE B 4 -6.203 1.810 -14.782 1.00 44.40 C ATOM 321 CG1 ILE B 4 -7.147 2.451 -15.802 1.00 21.44 C ATOM 322 CG2 ILE B 4 -6.107 0.309 -15.010 1.00 42.32 C ATOM 323 CD1 ILE B 4 -6.496 3.537 -16.629 1.00 71.32 C ATOM 0 H ILE B 4 -6.573 4.126 -13.898 1.00 34.51 H new ATOM 0 HA ILE B 4 -7.632 1.595 -13.181 1.00 11.22 H new ATOM 0 HB ILE B 4 -5.211 2.241 -14.913 1.00 44.40 H new ATOM 0 HG12 ILE B 4 -7.528 1.677 -16.469 1.00 21.44 H new ATOM 0 HG13 ILE B 4 -8.005 2.871 -15.277 1.00 21.44 H new ATOM 0 HG21 ILE B 4 -5.766 0.117 -16.027 1.00 42.32 H new ATOM 0 HG22 ILE B 4 -5.398 -0.122 -14.303 1.00 42.32 H new ATOM 0 HG23 ILE B 4 -7.087 -0.145 -14.864 1.00 42.32 H new ATOM 0 HD11 ILE B 4 -7.224 3.946 -17.330 1.00 71.32 H new ATOM 0 HD12 ILE B 4 -6.139 4.330 -15.972 1.00 71.32 H new ATOM 0 HD13 ILE B 4 -5.655 3.119 -17.182 1.00 71.32 H new ATOM 335 N THR B 5 -4.838 2.491 -11.822 1.00 55.13 N ATOM 336 CA THR B 5 -3.805 2.123 -10.863 1.00 35.25 C ATOM 337 C THR B 5 -4.347 2.142 -9.438 1.00 2.54 C ATOM 338 O THR B 5 -3.843 1.440 -8.561 1.00 3.04 O ATOM 339 CB THR B 5 -2.593 3.068 -10.952 1.00 3.20 C ATOM 340 OG1 THR B 5 -2.827 4.073 -11.945 1.00 11.23 O ATOM 341 CG2 THR B 5 -1.328 2.295 -11.294 1.00 51.24 C ATOM 0 H THR B 5 -4.879 3.488 -12.035 1.00 55.13 H new ATOM 0 HA THR B 5 -3.486 1.112 -11.114 1.00 35.25 H new ATOM 0 HB THR B 5 -2.458 3.543 -9.980 1.00 3.20 H new ATOM 0 HG1 THR B 5 -1.973 4.350 -12.337 1.00 11.23 H new ATOM 0 HG21 THR B 5 -0.485 2.984 -11.351 1.00 51.24 H new ATOM 0 HG22 THR B 5 -1.136 1.551 -10.521 1.00 51.24 H new ATOM 0 HG23 THR B 5 -1.455 1.796 -12.255 1.00 51.24 H new ATOM 349 N THR B 6 -5.378 2.951 -9.212 1.00 5.30 N ATOM 350 CA THR B 6 -5.987 3.063 -7.893 1.00 32.30 C ATOM 351 C THR B 6 -7.036 1.978 -7.679 1.00 31.54 C ATOM 352 O THR B 6 -7.235 1.506 -6.559 1.00 24.33 O ATOM 353 CB THR B 6 -6.643 4.442 -7.692 1.00 33.20 C ATOM 354 OG1 THR B 6 -6.445 4.887 -6.345 1.00 72.15 O ATOM 355 CG2 THR B 6 -8.132 4.382 -7.998 1.00 12.40 C ATOM 0 H THR B 6 -5.808 3.538 -9.926 1.00 5.30 H new ATOM 0 HA THR B 6 -5.186 2.940 -7.164 1.00 32.30 H new ATOM 0 HB THR B 6 -6.175 5.147 -8.379 1.00 33.20 H new ATOM 0 HG1 THR B 6 -6.246 5.847 -6.343 1.00 72.15 H new ATOM 0 HG21 THR B 6 -8.574 5.367 -7.849 1.00 12.40 H new ATOM 0 HG22 THR B 6 -8.279 4.071 -9.032 1.00 12.40 H new ATOM 0 HG23 THR B 6 -8.612 3.665 -7.332 1.00 12.40 H new ATOM 363 N ILE B 7 -7.704 1.586 -8.758 1.00 72.52 N ATOM 364 CA ILE B 7 -8.732 0.554 -8.687 1.00 43.14 C ATOM 365 C ILE B 7 -8.110 -0.837 -8.617 1.00 55.24 C ATOM 366 O ILE B 7 -8.666 -1.746 -8.001 1.00 32.52 O ATOM 367 CB ILE B 7 -9.680 0.620 -9.899 1.00 51.11 C ATOM 368 CG1 ILE B 7 -8.886 0.507 -11.202 1.00 53.23 C ATOM 369 CG2 ILE B 7 -10.484 1.911 -9.872 1.00 54.25 C ATOM 370 CD1 ILE B 7 -9.138 -0.781 -11.954 1.00 35.12 C ATOM 0 H ILE B 7 -7.552 1.967 -9.692 1.00 72.52 H new ATOM 0 HA ILE B 7 -9.304 0.740 -7.778 1.00 43.14 H new ATOM 0 HB ILE B 7 -10.374 -0.219 -9.845 1.00 51.11 H new ATOM 0 HG12 ILE B 7 -9.138 1.349 -11.846 1.00 53.23 H new ATOM 0 HG13 ILE B 7 -7.822 0.585 -10.978 1.00 53.23 H new ATOM 0 HG21 ILE B 7 -11.149 1.943 -10.735 1.00 54.25 H new ATOM 0 HG22 ILE B 7 -11.074 1.953 -8.957 1.00 54.25 H new ATOM 0 HG23 ILE B 7 -9.805 2.763 -9.905 1.00 54.25 H new ATOM 0 HD11 ILE B 7 -8.542 -0.792 -12.867 1.00 35.12 H new ATOM 0 HD12 ILE B 7 -8.859 -1.628 -11.328 1.00 35.12 H new ATOM 0 HD13 ILE B 7 -10.195 -0.852 -12.210 1.00 35.12 H new ATOM 382 N HIS B 8 -6.953 -0.995 -9.252 1.00 52.31 N ATOM 383 CA HIS B 8 -6.254 -2.275 -9.260 1.00 11.10 C ATOM 384 C HIS B 8 -5.520 -2.501 -7.942 1.00 30.03 C ATOM 385 O HIS B 8 -5.207 -3.635 -7.582 1.00 4.24 O ATOM 386 CB HIS B 8 -5.265 -2.333 -10.424 1.00 41.54 C ATOM 387 CG HIS B 8 -5.880 -2.790 -11.711 1.00 54.20 C ATOM 388 ND1 HIS B 8 -5.318 -2.540 -12.945 1.00 22.11 N ATOM 389 CD2 HIS B 8 -7.016 -3.487 -11.951 1.00 2.51 C ATOM 390 CE1 HIS B 8 -6.081 -3.062 -13.888 1.00 55.22 C ATOM 391 NE2 HIS B 8 -7.118 -3.642 -13.311 1.00 72.43 N ATOM 0 H HIS B 8 -6.480 -0.253 -9.768 1.00 52.31 H new ATOM 0 HA HIS B 8 -6.995 -3.065 -9.383 1.00 11.10 H new ATOM 0 HB2 HIS B 8 -4.830 -1.344 -10.570 1.00 41.54 H new ATOM 0 HB3 HIS B 8 -4.448 -3.005 -10.162 1.00 41.54 H new ATOM 0 HD2 HIS B 8 -7.712 -3.853 -11.210 1.00 2.51 H new ATOM 0 HE1 HIS B 8 -5.890 -3.022 -14.950 1.00 55.22 H new ATOM 0 HE2 HIS B 8 -7.872 -4.127 -13.797 1.00 72.43 H new ATOM 399 N ASN B 9 -5.248 -1.414 -7.227 1.00 55.20 N ATOM 400 CA ASN B 9 -4.550 -1.494 -5.949 1.00 41.13 C ATOM 401 C ASN B 9 -5.326 -2.355 -4.958 1.00 31.50 C ATOM 402 O ASN B 9 -4.752 -2.917 -4.024 1.00 10.22 O ATOM 403 CB ASN B 9 -4.341 -0.093 -5.370 1.00 64.22 C ATOM 404 CG ASN B 9 -3.675 -0.124 -4.008 1.00 31.41 C ATOM 405 OD1 ASN B 9 -2.475 -0.376 -3.897 1.00 10.34 O ATOM 406 ND2 ASN B 9 -4.454 0.131 -2.963 1.00 42.42 N ATOM 0 H ASN B 9 -5.500 -0.467 -7.511 1.00 55.20 H new ATOM 0 HA ASN B 9 -3.579 -1.957 -6.122 1.00 41.13 H new ATOM 0 HB2 ASN B 9 -3.731 0.494 -6.057 1.00 64.22 H new ATOM 0 HB3 ASN B 9 -5.304 0.411 -5.289 1.00 64.22 H new ATOM 0 HD21 ASN B 9 -4.063 0.123 -2.021 1.00 42.42 H new ATOM 0 HD22 ASN B 9 -5.444 0.335 -3.102 1.00 42.42 H new ATOM 413 N LEU B 10 -6.634 -2.456 -5.168 1.00 21.41 N ATOM 414 CA LEU B 10 -7.490 -3.250 -4.293 1.00 72.45 C ATOM 415 C LEU B 10 -7.558 -4.699 -4.767 1.00 2.15 C ATOM 416 O LEU B 10 -8.201 -5.539 -4.137 1.00 23.21 O ATOM 417 CB LEU B 10 -8.897 -2.652 -4.244 1.00 50.11 C ATOM 418 CG LEU B 10 -9.824 -3.019 -5.404 1.00 3.23 C ATOM 419 CD1 LEU B 10 -10.759 -4.149 -5.003 1.00 11.25 C ATOM 420 CD2 LEU B 10 -10.618 -1.802 -5.858 1.00 25.45 C ATOM 0 H LEU B 10 -7.125 -1.998 -5.936 1.00 21.41 H new ATOM 0 HA LEU B 10 -7.059 -3.234 -3.292 1.00 72.45 H new ATOM 0 HB2 LEU B 10 -9.371 -2.965 -3.314 1.00 50.11 H new ATOM 0 HB3 LEU B 10 -8.807 -1.566 -4.206 1.00 50.11 H new ATOM 0 HG LEU B 10 -9.212 -3.361 -6.239 1.00 3.23 H new ATOM 0 HD11 LEU B 10 -11.411 -4.396 -5.841 1.00 11.25 H new ATOM 0 HD12 LEU B 10 -10.173 -5.026 -4.728 1.00 11.25 H new ATOM 0 HD13 LEU B 10 -11.364 -3.836 -4.152 1.00 11.25 H new ATOM 0 HD21 LEU B 10 -11.272 -2.082 -6.684 1.00 25.45 H new ATOM 0 HD22 LEU B 10 -11.220 -1.430 -5.029 1.00 25.45 H new ATOM 0 HD23 LEU B 10 -9.932 -1.022 -6.187 1.00 25.45 H new ATOM 432 N PHE B 11 -6.888 -4.985 -5.878 1.00 54.34 N ATOM 433 CA PHE B 11 -6.871 -6.332 -6.435 1.00 72.34 C ATOM 434 C PHE B 11 -5.540 -7.021 -6.151 1.00 61.41 C ATOM 435 O PHE B 11 -4.650 -7.052 -7.002 1.00 35.02 O ATOM 436 CB PHE B 11 -7.123 -6.287 -7.944 1.00 2.40 C ATOM 437 CG PHE B 11 -8.455 -6.852 -8.347 1.00 23.00 C ATOM 438 CD1 PHE B 11 -9.587 -6.601 -7.589 1.00 22.24 C ATOM 439 CD2 PHE B 11 -8.574 -7.635 -9.484 1.00 14.11 C ATOM 440 CE1 PHE B 11 -10.814 -7.120 -7.957 1.00 11.31 C ATOM 441 CE2 PHE B 11 -9.799 -8.156 -9.857 1.00 41.43 C ATOM 442 CZ PHE B 11 -10.920 -7.899 -9.092 1.00 41.22 C ATOM 0 H PHE B 11 -6.350 -4.302 -6.410 1.00 54.34 H new ATOM 0 HA PHE B 11 -7.666 -6.905 -5.958 1.00 72.34 H new ATOM 0 HB2 PHE B 11 -7.058 -5.254 -8.284 1.00 2.40 H new ATOM 0 HB3 PHE B 11 -6.334 -6.841 -8.453 1.00 2.40 H new ATOM 0 HD1 PHE B 11 -9.510 -5.993 -6.700 1.00 22.24 H new ATOM 0 HD2 PHE B 11 -7.701 -7.840 -10.085 1.00 14.11 H new ATOM 0 HE1 PHE B 11 -11.689 -6.916 -7.357 1.00 11.31 H new ATOM 0 HE2 PHE B 11 -9.879 -8.764 -10.746 1.00 41.43 H new ATOM 0 HZ PHE B 11 -11.877 -8.307 -9.381 1.00 41.22 H new ATOM 452 N ARG B 12 -5.411 -7.573 -4.949 1.00 3.33 N ATOM 453 CA ARG B 12 -4.188 -8.260 -4.551 1.00 11.13 C ATOM 454 C ARG B 12 -3.801 -9.320 -5.578 1.00 33.13 C ATOM 455 O ARG B 12 -2.623 -9.633 -5.750 1.00 30.13 O ATOM 456 CB ARG B 12 -4.366 -8.907 -3.176 1.00 70.20 C ATOM 457 CG ARG B 12 -5.482 -9.938 -3.128 1.00 11.10 C ATOM 458 CD ARG B 12 -6.440 -9.668 -1.978 1.00 71.42 C ATOM 459 NE ARG B 12 -7.782 -10.175 -2.254 1.00 1.14 N ATOM 460 CZ ARG B 12 -8.821 -9.979 -1.449 1.00 62.13 C ATOM 461 NH1 ARG B 12 -8.673 -9.291 -0.326 1.00 11.13 N ATOM 462 NH2 ARG B 12 -10.011 -10.472 -1.769 1.00 2.34 N ATOM 0 H ARG B 12 -6.138 -7.558 -4.234 1.00 3.33 H new ATOM 0 HA ARG B 12 -3.387 -7.522 -4.497 1.00 11.13 H new ATOM 0 HB2 ARG B 12 -3.430 -9.383 -2.884 1.00 70.20 H new ATOM 0 HB3 ARG B 12 -4.570 -8.128 -2.441 1.00 70.20 H new ATOM 0 HG2 ARG B 12 -6.030 -9.927 -4.070 1.00 11.10 H new ATOM 0 HG3 ARG B 12 -5.054 -10.935 -3.020 1.00 11.10 H new ATOM 0 HD2 ARG B 12 -6.056 -10.133 -1.070 1.00 71.42 H new ATOM 0 HD3 ARG B 12 -6.489 -8.595 -1.791 1.00 71.42 H new ATOM 0 HE ARG B 12 -7.929 -10.708 -3.111 1.00 1.14 H new ATOM 0 HH11 ARG B 12 -7.760 -8.910 -0.078 1.00 11.13 H new ATOM 0 HH12 ARG B 12 -9.472 -9.142 0.290 1.00 11.13 H new ATOM 0 HH21 ARG B 12 -10.128 -11.001 -2.633 1.00 2.34 H new ATOM 0 HH22 ARG B 12 -10.808 -10.321 -1.151 1.00 2.34 H new ATOM 476 N LYS B 13 -4.801 -9.870 -6.258 1.00 34.11 N ATOM 477 CA LYS B 13 -4.568 -10.895 -7.269 1.00 3.33 C ATOM 478 C LYS B 13 -3.937 -10.291 -8.520 1.00 32.04 C ATOM 479 O LYS B 13 -3.110 -10.924 -9.177 1.00 43.52 O ATOM 480 CB LYS B 13 -5.881 -11.591 -7.632 1.00 31.02 C ATOM 481 CG LYS B 13 -5.970 -13.022 -7.130 1.00 42.03 C ATOM 482 CD LYS B 13 -7.295 -13.664 -7.507 1.00 45.12 C ATOM 483 CE LYS B 13 -7.670 -14.776 -6.540 1.00 70.22 C ATOM 484 NZ LYS B 13 -8.271 -15.943 -7.243 1.00 63.35 N ATOM 0 H LYS B 13 -5.782 -9.623 -6.127 1.00 34.11 H new ATOM 0 HA LYS B 13 -3.878 -11.630 -6.854 1.00 3.33 H new ATOM 0 HB2 LYS B 13 -6.712 -11.018 -7.220 1.00 31.02 H new ATOM 0 HB3 LYS B 13 -5.997 -11.587 -8.716 1.00 31.02 H new ATOM 0 HG2 LYS B 13 -5.150 -13.606 -7.547 1.00 42.03 H new ATOM 0 HG3 LYS B 13 -5.853 -13.036 -6.046 1.00 42.03 H new ATOM 0 HD2 LYS B 13 -8.079 -12.907 -7.514 1.00 45.12 H new ATOM 0 HD3 LYS B 13 -7.231 -14.066 -8.518 1.00 45.12 H new ATOM 0 HE2 LYS B 13 -6.783 -15.098 -5.995 1.00 70.22 H new ATOM 0 HE3 LYS B 13 -8.376 -14.393 -5.803 1.00 70.22 H new ATOM 0 HZ1 LYS B 13 -8.513 -16.679 -6.549 1.00 63.35 H new ATOM 0 HZ2 LYS B 13 -9.132 -15.642 -7.742 1.00 63.35 H new ATOM 0 HZ3 LYS B 13 -7.588 -16.324 -7.929 1.00 63.35 H new ATOM 498 N LEU B 14 -4.332 -9.064 -8.842 1.00 70.43 N ATOM 499 CA LEU B 14 -3.804 -8.374 -10.014 1.00 71.22 C ATOM 500 C LEU B 14 -2.426 -7.787 -9.725 1.00 54.15 C ATOM 501 O LEU B 14 -2.269 -6.955 -8.832 1.00 5.44 O ATOM 502 CB LEU B 14 -4.762 -7.265 -10.452 1.00 34.20 C ATOM 503 CG LEU B 14 -4.446 -6.593 -11.789 1.00 24.45 C ATOM 504 CD1 LEU B 14 -5.721 -6.354 -12.581 1.00 72.02 C ATOM 505 CD2 LEU B 14 -3.701 -5.285 -11.565 1.00 32.13 C ATOM 0 H LEU B 14 -5.016 -8.527 -8.308 1.00 70.43 H new ATOM 0 HA LEU B 14 -3.707 -9.101 -10.820 1.00 71.22 H new ATOM 0 HB2 LEU B 14 -5.768 -7.682 -10.507 1.00 34.20 H new ATOM 0 HB3 LEU B 14 -4.777 -6.498 -9.677 1.00 34.20 H new ATOM 0 HG LEU B 14 -3.805 -7.259 -12.366 1.00 24.45 H new ATOM 0 HD11 LEU B 14 -5.476 -5.875 -13.529 1.00 72.02 H new ATOM 0 HD12 LEU B 14 -6.214 -7.307 -12.773 1.00 72.02 H new ATOM 0 HD13 LEU B 14 -6.388 -5.708 -12.010 1.00 72.02 H new ATOM 0 HD21 LEU B 14 -3.484 -4.820 -12.527 1.00 32.13 H new ATOM 0 HD22 LEU B 14 -4.317 -4.613 -10.968 1.00 32.13 H new ATOM 0 HD23 LEU B 14 -2.767 -5.484 -11.039 1.00 32.13 H new ATOM 517 N THR B 15 -1.430 -8.224 -10.490 1.00 32.13 N ATOM 518 CA THR B 15 -0.066 -7.741 -10.317 1.00 61.42 C ATOM 519 C THR B 15 0.060 -6.284 -10.745 1.00 52.31 C ATOM 520 O THR B 15 -0.014 -5.966 -11.933 1.00 33.14 O ATOM 521 CB THR B 15 0.936 -8.589 -11.123 1.00 61.41 C ATOM 522 OG1 THR B 15 0.286 -9.167 -12.260 1.00 74.14 O ATOM 523 CG2 THR B 15 1.531 -9.691 -10.259 1.00 12.02 C ATOM 0 H THR B 15 -1.543 -8.911 -11.235 1.00 32.13 H new ATOM 0 HA THR B 15 0.167 -7.826 -9.256 1.00 61.42 H new ATOM 0 HB THR B 15 1.742 -7.936 -11.458 1.00 61.41 H new ATOM 0 HG1 THR B 15 0.930 -9.703 -12.768 1.00 74.14 H new ATOM 0 HG21 THR B 15 2.235 -10.276 -10.850 1.00 12.02 H new ATOM 0 HG22 THR B 15 2.051 -9.247 -9.410 1.00 12.02 H new ATOM 0 HG23 THR B 15 0.734 -10.340 -9.897 1.00 12.02 H new ATOM 531 N HIS B 16 0.251 -5.400 -9.771 1.00 22.14 N ATOM 532 CA HIS B 16 0.389 -3.975 -10.047 1.00 52.43 C ATOM 533 C HIS B 16 1.740 -3.455 -9.565 1.00 31.41 C ATOM 534 O HIS B 16 1.968 -3.314 -8.363 1.00 42.14 O ATOM 535 CB HIS B 16 -0.740 -3.192 -9.376 1.00 75.05 C ATOM 536 CG HIS B 16 -0.893 -3.493 -7.917 1.00 73.13 C ATOM 537 ND1 HIS B 16 -1.563 -4.602 -7.444 1.00 4.34 N ATOM 538 CD2 HIS B 16 -0.457 -2.824 -6.825 1.00 1.32 C ATOM 539 CE1 HIS B 16 -1.533 -4.600 -6.123 1.00 21.21 C ATOM 540 NE2 HIS B 16 -0.867 -3.532 -5.722 1.00 54.03 N ATOM 0 H HIS B 16 0.314 -5.646 -8.783 1.00 22.14 H new ATOM 0 HA HIS B 16 0.329 -3.833 -11.126 1.00 52.43 H new ATOM 0 HB2 HIS B 16 -0.555 -2.125 -9.501 1.00 75.05 H new ATOM 0 HB3 HIS B 16 -1.678 -3.415 -9.885 1.00 75.05 H new ATOM 0 HD1 HIS B 16 -2.011 -5.312 -8.023 1.00 4.34 H new ATOM 0 HD2 HIS B 16 0.109 -1.904 -6.821 1.00 1.32 H new ATOM 0 HE1 HIS B 16 -1.978 -5.345 -5.480 1.00 21.21 H new ATOM 548 N ARG B 17 2.632 -3.174 -10.509 1.00 72.32 N ATOM 549 CA ARG B 17 3.961 -2.673 -10.180 1.00 53.00 C ATOM 550 C ARG B 17 4.194 -1.300 -10.804 1.00 33.11 C ATOM 551 O ARG B 17 5.184 -0.631 -10.507 1.00 24.24 O ATOM 552 CB ARG B 17 5.032 -3.653 -10.662 1.00 4.52 C ATOM 553 CG ARG B 17 5.165 -3.715 -12.175 1.00 13.33 C ATOM 554 CD ARG B 17 4.916 -5.121 -12.698 1.00 45.43 C ATOM 555 NE ARG B 17 6.129 -5.935 -12.676 1.00 35.13 N ATOM 556 CZ ARG B 17 7.100 -5.832 -13.576 1.00 31.31 C ATOM 557 NH1 ARG B 17 7.002 -4.954 -14.564 1.00 70.14 N ATOM 558 NH2 ARG B 17 8.172 -6.609 -13.488 1.00 44.31 N ATOM 0 H ARG B 17 2.458 -3.285 -11.508 1.00 72.32 H new ATOM 0 HA ARG B 17 4.028 -2.576 -9.096 1.00 53.00 H new ATOM 0 HB2 ARG B 17 5.993 -3.368 -10.233 1.00 4.52 H new ATOM 0 HB3 ARG B 17 4.797 -4.649 -10.285 1.00 4.52 H new ATOM 0 HG2 ARG B 17 4.456 -3.025 -12.632 1.00 13.33 H new ATOM 0 HG3 ARG B 17 6.163 -3.388 -12.468 1.00 13.33 H new ATOM 0 HD2 ARG B 17 4.146 -5.601 -12.094 1.00 45.43 H new ATOM 0 HD3 ARG B 17 4.534 -5.066 -13.717 1.00 45.43 H new ATOM 0 HE ARG B 17 6.236 -6.620 -11.928 1.00 35.13 H new ATOM 0 HH11 ARG B 17 6.179 -4.355 -14.634 1.00 70.14 H new ATOM 0 HH12 ARG B 17 7.749 -4.877 -15.254 1.00 70.14 H new ATOM 0 HH21 ARG B 17 8.250 -7.286 -12.729 1.00 44.31 H new ATOM 0 HH22 ARG B 17 8.918 -6.530 -14.180 1.00 44.31 H new ATOM 572 N LEU B 18 3.276 -0.886 -11.670 1.00 74.22 N ATOM 573 CA LEU B 18 3.381 0.407 -12.337 1.00 53.00 C ATOM 574 C LEU B 18 3.015 1.542 -11.386 1.00 32.45 C ATOM 575 O LEU B 18 3.152 2.718 -11.723 1.00 60.41 O ATOM 576 CB LEU B 18 2.472 0.444 -13.567 1.00 12.22 C ATOM 577 CG LEU B 18 2.693 -0.663 -14.598 1.00 54.34 C ATOM 578 CD1 LEU B 18 1.407 -0.949 -15.358 1.00 15.21 C ATOM 579 CD2 LEU B 18 3.808 -0.281 -15.560 1.00 44.40 C ATOM 0 H LEU B 18 2.450 -1.427 -11.927 1.00 74.22 H new ATOM 0 HA LEU B 18 4.415 0.542 -12.653 1.00 53.00 H new ATOM 0 HB2 LEU B 18 1.436 0.398 -13.230 1.00 12.22 H new ATOM 0 HB3 LEU B 18 2.603 1.406 -14.062 1.00 12.22 H new ATOM 0 HG LEU B 18 2.989 -1.570 -14.071 1.00 54.34 H new ATOM 0 HD11 LEU B 18 1.584 -1.740 -16.087 1.00 15.21 H new ATOM 0 HD12 LEU B 18 0.634 -1.267 -14.658 1.00 15.21 H new ATOM 0 HD13 LEU B 18 1.081 -0.046 -15.874 1.00 15.21 H new ATOM 0 HD21 LEU B 18 3.951 -1.081 -16.287 1.00 44.40 H new ATOM 0 HD22 LEU B 18 3.540 0.639 -16.080 1.00 44.40 H new ATOM 0 HD23 LEU B 18 4.732 -0.127 -15.003 1.00 44.40 H new ATOM 591 N PHE B 19 2.550 1.181 -10.194 1.00 22.11 N ATOM 592 CA PHE B 19 2.166 2.169 -9.192 1.00 73.43 C ATOM 593 C PHE B 19 3.383 2.649 -8.407 1.00 54.32 C ATOM 594 O PHE B 19 3.393 3.761 -7.877 1.00 64.44 O ATOM 595 CB PHE B 19 1.128 1.578 -8.235 1.00 51.34 C ATOM 596 CG PHE B 19 0.227 2.609 -7.618 1.00 11.41 C ATOM 597 CD1 PHE B 19 -0.345 3.603 -8.395 1.00 52.52 C ATOM 598 CD2 PHE B 19 -0.047 2.585 -6.260 1.00 34.20 C ATOM 599 CE1 PHE B 19 -1.175 4.554 -7.830 1.00 60.43 C ATOM 600 CE2 PHE B 19 -0.877 3.532 -5.690 1.00 23.14 C ATOM 601 CZ PHE B 19 -1.440 4.518 -6.475 1.00 52.24 C ATOM 0 H PHE B 19 2.430 0.212 -9.899 1.00 22.11 H new ATOM 0 HA PHE B 19 1.729 3.024 -9.709 1.00 73.43 H new ATOM 0 HB2 PHE B 19 0.520 0.852 -8.774 1.00 51.34 H new ATOM 0 HB3 PHE B 19 1.643 1.036 -7.442 1.00 51.34 H new ATOM 0 HD1 PHE B 19 -0.140 3.636 -9.455 1.00 52.52 H new ATOM 0 HD2 PHE B 19 0.393 1.818 -5.640 1.00 34.20 H new ATOM 0 HE1 PHE B 19 -1.615 5.323 -8.447 1.00 60.43 H new ATOM 0 HE2 PHE B 19 -1.085 3.500 -4.631 1.00 23.14 H new ATOM 0 HZ PHE B 19 -2.087 5.260 -6.030 1.00 52.24 H new ATOM 611 N ARG B 20 4.405 1.804 -8.337 1.00 25.24 N ATOM 612 CA ARG B 20 5.627 2.141 -7.615 1.00 72.42 C ATOM 613 C ARG B 20 6.821 2.194 -8.563 1.00 62.32 C ATOM 614 O ARG B 20 7.790 2.913 -8.318 1.00 33.03 O ATOM 615 CB ARG B 20 5.887 1.120 -6.506 1.00 63.31 C ATOM 616 CG ARG B 20 4.697 0.903 -5.586 1.00 21.01 C ATOM 617 CD ARG B 20 4.063 -0.461 -5.807 1.00 71.33 C ATOM 618 NE ARG B 20 4.871 -1.539 -5.242 1.00 53.41 N ATOM 619 CZ ARG B 20 4.506 -2.816 -5.256 1.00 52.20 C ATOM 620 NH1 ARG B 20 3.353 -3.173 -5.804 1.00 73.30 N ATOM 621 NH2 ARG B 20 5.295 -3.739 -4.721 1.00 44.45 N ATOM 0 H ARG B 20 4.412 0.881 -8.771 1.00 25.24 H new ATOM 0 HA ARG B 20 5.496 3.127 -7.168 1.00 72.42 H new ATOM 0 HB2 ARG B 20 6.164 0.168 -6.958 1.00 63.31 H new ATOM 0 HB3 ARG B 20 6.739 1.451 -5.912 1.00 63.31 H new ATOM 0 HG2 ARG B 20 5.017 0.993 -4.548 1.00 21.01 H new ATOM 0 HG3 ARG B 20 3.955 1.683 -5.759 1.00 21.01 H new ATOM 0 HD2 ARG B 20 3.071 -0.477 -5.356 1.00 71.33 H new ATOM 0 HD3 ARG B 20 3.930 -0.630 -6.876 1.00 71.33 H new ATOM 0 HE ARG B 20 5.765 -1.298 -4.813 1.00 53.41 H new ATOM 0 HH11 ARG B 20 2.744 -2.466 -6.216 1.00 73.30 H new ATOM 0 HH12 ARG B 20 3.075 -4.154 -5.813 1.00 73.30 H new ATOM 0 HH21 ARG B 20 6.183 -3.468 -4.298 1.00 44.45 H new ATOM 0 HH22 ARG B 20 5.014 -4.719 -4.732 1.00 44.45 H new ATOM 635 N ARG B 21 6.745 1.427 -9.646 1.00 41.11 N ATOM 636 CA ARG B 21 7.820 1.385 -10.630 1.00 3.41 C ATOM 637 C ARG B 21 7.617 2.451 -11.703 1.00 2.23 C ATOM 638 O ARG B 21 8.566 2.867 -12.366 1.00 22.10 O ATOM 639 CB ARG B 21 7.894 0.002 -11.278 1.00 31.30 C ATOM 640 CG ARG B 21 8.034 -1.133 -10.277 1.00 33.33 C ATOM 641 CD ARG B 21 9.447 -1.215 -9.721 1.00 60.44 C ATOM 642 NE ARG B 21 10.206 -2.313 -10.316 1.00 13.40 N ATOM 643 CZ ARG B 21 11.524 -2.438 -10.208 1.00 53.10 C ATOM 644 NH1 ARG B 21 12.225 -1.539 -9.531 1.00 42.04 N ATOM 645 NH2 ARG B 21 12.143 -3.464 -10.777 1.00 73.41 N ATOM 0 H ARG B 21 5.950 0.826 -9.864 1.00 41.11 H new ATOM 0 HA ARG B 21 8.759 1.587 -10.114 1.00 3.41 H new ATOM 0 HB2 ARG B 21 6.996 -0.159 -11.874 1.00 31.30 H new ATOM 0 HB3 ARG B 21 8.741 -0.024 -11.964 1.00 31.30 H new ATOM 0 HG2 ARG B 21 7.328 -0.987 -9.459 1.00 33.33 H new ATOM 0 HG3 ARG B 21 7.775 -2.077 -10.757 1.00 33.33 H new ATOM 0 HD2 ARG B 21 9.965 -0.274 -9.906 1.00 60.44 H new ATOM 0 HD3 ARG B 21 9.404 -1.348 -8.640 1.00 60.44 H new ATOM 0 HE ARG B 21 9.696 -3.022 -10.843 1.00 13.40 H new ATOM 0 HH11 ARG B 21 11.752 -0.749 -9.092 1.00 42.04 H new ATOM 0 HH12 ARG B 21 13.237 -1.637 -9.450 1.00 42.04 H new ATOM 0 HH21 ARG B 21 11.607 -4.158 -11.298 1.00 73.41 H new ATOM 0 HH22 ARG B 21 13.155 -3.559 -10.693 1.00 73.41 H new ATOM 659 N ASN B 22 6.373 2.888 -11.867 1.00 52.42 N ATOM 660 CA ASN B 22 6.045 3.905 -12.860 1.00 72.12 C ATOM 661 C ASN B 22 5.520 5.171 -12.190 1.00 21.02 C ATOM 662 O ASN B 22 5.965 6.278 -12.495 1.00 74.20 O ATOM 663 CB ASN B 22 5.005 3.368 -13.846 1.00 21.11 C ATOM 664 CG ASN B 22 5.323 3.740 -15.281 1.00 51.13 C ATOM 665 OD1 ASN B 22 5.663 2.882 -16.096 1.00 52.00 O ATOM 666 ND2 ASN B 22 5.214 5.025 -15.597 1.00 54.32 N ATOM 0 H ASN B 22 5.576 2.554 -11.326 1.00 52.42 H new ATOM 0 HA ASN B 22 6.957 4.154 -13.403 1.00 72.12 H new ATOM 0 HB2 ASN B 22 4.951 2.283 -13.758 1.00 21.11 H new ATOM 0 HB3 ASN B 22 4.022 3.758 -13.582 1.00 21.11 H new ATOM 0 HD21 ASN B 22 5.415 5.335 -16.548 1.00 54.32 H new ATOM 0 HD22 ASN B 22 4.929 5.702 -14.889 1.00 54.32 H new ATOM 673 N PHE B 23 4.572 5.000 -11.274 1.00 62.33 N ATOM 674 CA PHE B 23 3.986 6.128 -10.560 1.00 42.13 C ATOM 675 C PHE B 23 4.706 6.367 -9.236 1.00 40.13 C ATOM 676 O PHE B 23 4.300 7.213 -8.440 1.00 45.15 O ATOM 677 CB PHE B 23 2.498 5.881 -10.307 1.00 55.21 C ATOM 678 CG PHE B 23 1.655 5.975 -11.547 1.00 10.10 C ATOM 679 CD1 PHE B 23 1.458 7.194 -12.176 1.00 63.33 C ATOM 680 CD2 PHE B 23 1.059 4.845 -12.083 1.00 21.32 C ATOM 681 CE1 PHE B 23 0.684 7.284 -13.318 1.00 32.44 C ATOM 682 CE2 PHE B 23 0.284 4.928 -13.224 1.00 0.40 C ATOM 683 CZ PHE B 23 0.095 6.149 -13.841 1.00 41.44 C ATOM 0 H PHE B 23 4.193 4.091 -11.009 1.00 62.33 H new ATOM 0 HA PHE B 23 4.099 7.017 -11.180 1.00 42.13 H new ATOM 0 HB2 PHE B 23 2.372 4.892 -9.866 1.00 55.21 H new ATOM 0 HB3 PHE B 23 2.137 6.605 -9.576 1.00 55.21 H new ATOM 0 HD1 PHE B 23 1.915 8.084 -11.769 1.00 63.33 H new ATOM 0 HD2 PHE B 23 1.202 3.888 -11.603 1.00 21.32 H new ATOM 0 HE1 PHE B 23 0.540 8.240 -13.800 1.00 32.44 H new ATOM 0 HE2 PHE B 23 -0.173 4.039 -13.633 1.00 0.40 H new ATOM 0 HZ PHE B 23 -0.513 6.217 -14.731 1.00 41.44 H new ATOM 693 N GLY B 24 5.778 5.614 -9.008 1.00 34.25 N ATOM 694 CA GLY B 24 6.537 5.758 -7.779 1.00 71.52 C ATOM 695 C GLY B 24 7.985 6.128 -8.033 1.00 13.34 C ATOM 696 O GLY B 24 8.571 6.913 -7.287 1.00 43.43 O ATOM 0 H GLY B 24 6.134 4.907 -9.652 1.00 34.25 H new ATOM 0 HA2 GLY B 24 6.073 6.523 -7.157 1.00 71.52 H new ATOM 0 HA3 GLY B 24 6.497 4.824 -7.219 1.00 71.52 H new ATOM 700 N TYR B 25 8.563 5.562 -9.086 1.00 21.34 N ATOM 701 CA TYR B 25 9.953 5.834 -9.433 1.00 32.11 C ATOM 702 C TYR B 25 10.165 7.320 -9.707 1.00 31.33 C ATOM 703 O TYR B 25 11.288 7.821 -9.648 1.00 24.34 O ATOM 704 CB TYR B 25 10.364 5.014 -10.657 1.00 44.41 C ATOM 705 CG TYR B 25 11.617 4.195 -10.444 1.00 21.00 C ATOM 706 CD1 TYR B 25 11.542 2.864 -10.051 1.00 54.22 C ATOM 707 CD2 TYR B 25 12.876 4.751 -10.634 1.00 52.32 C ATOM 708 CE1 TYR B 25 12.683 2.112 -9.855 1.00 24.34 C ATOM 709 CE2 TYR B 25 14.023 4.006 -10.441 1.00 72.04 C ATOM 710 CZ TYR B 25 13.921 2.687 -10.051 1.00 65.24 C ATOM 711 OH TYR B 25 15.062 1.941 -9.857 1.00 13.41 O ATOM 0 H TYR B 25 8.091 4.912 -9.714 1.00 21.34 H new ATOM 0 HA TYR B 25 10.576 5.547 -8.586 1.00 32.11 H new ATOM 0 HB2 TYR B 25 9.546 4.347 -10.928 1.00 44.41 H new ATOM 0 HB3 TYR B 25 10.519 5.688 -11.500 1.00 44.41 H new ATOM 0 HD1 TYR B 25 10.574 2.410 -9.896 1.00 54.22 H new ATOM 0 HD2 TYR B 25 12.959 5.784 -10.938 1.00 52.32 H new ATOM 0 HE1 TYR B 25 12.606 1.079 -9.550 1.00 24.34 H new ATOM 0 HE2 TYR B 25 14.994 4.454 -10.595 1.00 72.04 H new ATOM 0 HH TYR B 25 15.850 2.495 -10.038 1.00 13.41 H new ATOM 721 N THR B 26 9.076 8.021 -10.006 1.00 71.14 N ATOM 722 CA THR B 26 9.140 9.449 -10.290 1.00 44.01 C ATOM 723 C THR B 26 9.900 10.193 -9.198 1.00 23.32 C ATOM 724 O THR B 26 10.567 11.194 -9.463 1.00 22.04 O ATOM 725 CB THR B 26 7.733 10.059 -10.427 1.00 34.14 C ATOM 726 OG1 THR B 26 7.815 11.349 -11.042 1.00 42.11 O ATOM 727 CG2 THR B 26 7.062 10.182 -9.067 1.00 0.13 C ATOM 0 H THR B 26 8.138 7.623 -10.058 1.00 71.14 H new ATOM 0 HA THR B 26 9.669 9.559 -11.237 1.00 44.01 H new ATOM 0 HB THR B 26 7.134 9.397 -11.052 1.00 34.14 H new ATOM 0 HG1 THR B 26 6.916 11.729 -11.127 1.00 42.11 H new ATOM 0 HG21 THR B 26 6.069 10.615 -9.189 1.00 0.13 H new ATOM 0 HG22 THR B 26 6.974 9.194 -8.614 1.00 0.13 H new ATOM 0 HG23 THR B 26 7.662 10.824 -8.422 1.00 0.13 H new ATOM 735 N LEU B 27 9.796 9.698 -7.969 1.00 65.45 N ATOM 736 CA LEU B 27 10.475 10.315 -6.836 1.00 3.44 C ATOM 737 C LEU B 27 11.956 10.527 -7.137 1.00 34.04 C ATOM 738 O LEU B 27 12.571 11.472 -6.642 1.00 31.41 O ATOM 739 CB LEU B 27 10.316 9.448 -5.586 1.00 62.51 C ATOM 740 CG LEU B 27 9.704 10.135 -4.365 1.00 22.10 C ATOM 741 CD1 LEU B 27 9.724 9.204 -3.163 1.00 2.05 C ATOM 742 CD2 LEU B 27 10.445 11.427 -4.054 1.00 15.44 C ATOM 0 H LEU B 27 9.248 8.871 -7.732 1.00 65.45 H new ATOM 0 HA LEU B 27 10.017 11.288 -6.656 1.00 3.44 H new ATOM 0 HB2 LEU B 27 9.698 8.588 -5.842 1.00 62.51 H new ATOM 0 HB3 LEU B 27 11.297 9.064 -5.308 1.00 62.51 H new ATOM 0 HG LEU B 27 8.666 10.380 -4.591 1.00 22.10 H new ATOM 0 HD11 LEU B 27 9.285 9.710 -2.303 1.00 2.05 H new ATOM 0 HD12 LEU B 27 9.149 8.306 -3.389 1.00 2.05 H new ATOM 0 HD13 LEU B 27 10.753 8.927 -2.934 1.00 2.05 H new ATOM 0 HD21 LEU B 27 9.996 11.903 -3.182 1.00 15.44 H new ATOM 0 HD22 LEU B 27 11.492 11.205 -3.848 1.00 15.44 H new ATOM 0 HD23 LEU B 27 10.378 12.100 -4.909 1.00 15.44 H new