USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 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+ -125:sc= -0.483 (180deg=-0.665) USER MOD Single : A 6 LYS NZ :NH3+ -112:sc= -0.119 (180deg=-0.945) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 165:sc= -0.065 USER MOD Single : B 5 THR OG1 : rot 180:sc= -0.1 USER MOD Single : B 6 THR OG1 : rot -155:sc= 0.61 USER MOD Single : B 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 9 ASN : amide:sc= -1.48 K(o=-1.5,f=-3.4!) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 180:sc= 0.0407 USER MOD Single : B 16 HIS : no HD1:sc= -0.711 X(o=-0.71,f=-0.72) 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 -149:sc= 0.0114 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.083 -1.916 -21.402 1.00 3.00 N ATOM 2 CA VAL A 1 -3.842 -1.306 -21.868 1.00 12.15 C ATOM 3 C VAL A 1 -3.274 -0.352 -20.823 1.00 22.15 C ATOM 4 O VAL A 1 -3.990 0.110 -19.935 1.00 5.35 O ATOM 5 CB VAL A 1 -4.055 -0.539 -23.186 1.00 61.53 C ATOM 6 CG1 VAL A 1 -4.576 -1.472 -24.268 1.00 32.10 C ATOM 7 CG2 VAL A 1 -5.005 0.629 -22.975 1.00 13.30 C ATOM 0 H1 VAL A 1 -5.000 -2.952 -21.449 1.00 3.00 H new ATOM 0 H2 VAL A 1 -5.264 -1.628 -20.419 1.00 3.00 H new ATOM 0 H3 VAL A 1 -5.871 -1.604 -22.005 1.00 3.00 H new ATOM 0 HA VAL A 1 -3.134 -2.117 -22.039 1.00 12.15 H new ATOM 0 HB VAL A 1 -3.095 -0.141 -23.514 1.00 61.53 H new ATOM 0 HG11 VAL A 1 -4.721 -0.913 -25.192 1.00 32.10 H new ATOM 0 HG12 VAL A 1 -3.855 -2.272 -24.437 1.00 32.10 H new ATOM 0 HG13 VAL A 1 -5.526 -1.901 -23.951 1.00 32.10 H new ATOM 0 HG21 VAL A 1 -5.144 1.160 -23.917 1.00 13.30 H new ATOM 0 HG22 VAL A 1 -5.967 0.257 -22.623 1.00 13.30 H new ATOM 0 HG23 VAL A 1 -4.586 1.309 -22.234 1.00 13.30 H new ATOM 17 N ALA A 2 -1.983 -0.060 -20.936 1.00 22.52 N ATOM 18 CA ALA A 2 -1.318 0.841 -20.003 1.00 72.32 C ATOM 19 C ALA A 2 -1.007 2.180 -20.662 1.00 5.11 C ATOM 20 O ALA A 2 0.089 2.386 -21.183 1.00 65.31 O ATOM 21 CB ALA A 2 -0.044 0.202 -19.470 1.00 52.44 C ATOM 0 H ALA A 2 -1.376 -0.435 -21.665 1.00 22.52 H new ATOM 0 HA ALA A 2 -1.994 1.026 -19.168 1.00 72.32 H new ATOM 0 HB1 ALA A 2 0.443 0.886 -18.774 1.00 52.44 H new ATOM 0 HB2 ALA A 2 -0.291 -0.726 -18.954 1.00 52.44 H new ATOM 0 HB3 ALA A 2 0.630 -0.012 -20.299 1.00 52.44 H new ATOM 27 N ARG A 3 -1.977 3.088 -20.635 1.00 30.42 N ATOM 28 CA ARG A 3 -1.806 4.407 -21.232 1.00 12.44 C ATOM 29 C ARG A 3 -1.933 5.502 -20.176 1.00 32.31 C ATOM 30 O ARG A 3 -1.465 6.622 -20.370 1.00 75.23 O ATOM 31 CB ARG A 3 -2.840 4.628 -22.338 1.00 23.10 C ATOM 32 CG ARG A 3 -4.214 5.020 -21.818 1.00 41.22 C ATOM 33 CD ARG A 3 -5.233 5.102 -22.944 1.00 4.41 C ATOM 34 NE ARG A 3 -6.399 5.897 -22.570 1.00 4.43 N ATOM 35 CZ ARG A 3 -7.308 6.323 -23.439 1.00 71.20 C ATOM 36 NH1 ARG A 3 -7.187 6.031 -24.726 1.00 64.45 N ATOM 37 NH2 ARG A 3 -8.342 7.041 -23.021 1.00 40.12 N ATOM 0 H ARG A 3 -2.890 2.934 -20.206 1.00 30.42 H new ATOM 0 HA ARG A 3 -0.806 4.456 -21.664 1.00 12.44 H new ATOM 0 HB2 ARG A 3 -2.480 5.407 -23.010 1.00 23.10 H new ATOM 0 HB3 ARG A 3 -2.931 3.715 -22.927 1.00 23.10 H new ATOM 0 HG2 ARG A 3 -4.546 4.292 -21.078 1.00 41.22 H new ATOM 0 HG3 ARG A 3 -4.151 5.983 -21.311 1.00 41.22 H new ATOM 0 HD2 ARG A 3 -4.764 5.539 -23.826 1.00 4.41 H new ATOM 0 HD3 ARG A 3 -5.553 4.096 -23.218 1.00 4.41 H new ATOM 0 HE ARG A 3 -6.522 6.139 -21.587 1.00 4.43 H new ATOM 0 HH11 ARG A 3 -6.394 5.478 -25.051 1.00 64.45 H new ATOM 0 HH12 ARG A 3 -7.887 6.359 -25.391 1.00 64.45 H new ATOM 0 HH21 ARG A 3 -8.439 7.266 -22.031 1.00 40.12 H new ATOM 0 HH22 ARG A 3 -9.040 7.368 -23.690 1.00 40.12 H new ATOM 51 N GLY A 4 -2.571 5.168 -19.058 1.00 31.13 N ATOM 52 CA GLY A 4 -2.749 6.133 -17.990 1.00 25.15 C ATOM 53 C GLY A 4 -1.434 6.548 -17.359 1.00 22.14 C ATOM 54 O GLY A 4 -1.359 7.576 -16.687 1.00 2.41 O ATOM 0 H GLY A 4 -2.967 4.246 -18.874 1.00 31.13 H new ATOM 0 HA2 GLY A 4 -3.255 7.015 -18.382 1.00 25.15 H new ATOM 0 HA3 GLY A 4 -3.398 5.708 -17.224 1.00 25.15 H new ATOM 58 N TRP A 5 -0.398 5.747 -17.575 1.00 64.01 N ATOM 59 CA TRP A 5 0.921 6.037 -17.021 1.00 32.01 C ATOM 60 C TRP A 5 1.961 6.164 -18.129 1.00 12.30 C ATOM 61 O TRP A 5 3.100 6.559 -17.882 1.00 22.22 O ATOM 62 CB TRP A 5 1.336 4.941 -16.038 1.00 14.54 C ATOM 63 CG TRP A 5 0.178 4.151 -15.506 1.00 61.00 C ATOM 64 CD1 TRP A 5 -0.865 4.626 -14.764 1.00 2.12 C ATOM 65 CD2 TRP A 5 -0.051 2.747 -15.673 1.00 45.35 C ATOM 66 NE1 TRP A 5 -1.729 3.601 -14.459 1.00 50.10 N ATOM 67 CE2 TRP A 5 -1.253 2.440 -15.006 1.00 22.52 C ATOM 68 CE3 TRP A 5 0.641 1.722 -16.323 1.00 44.11 C ATOM 69 CZ2 TRP A 5 -1.775 1.149 -14.972 1.00 41.45 C ATOM 70 CZ3 TRP A 5 0.122 0.442 -16.287 1.00 44.04 C ATOM 71 CH2 TRP A 5 -1.076 0.164 -15.616 1.00 2.42 C ATOM 0 H TRP A 5 -0.444 4.892 -18.129 1.00 64.01 H new ATOM 0 HA TRP A 5 0.864 6.988 -16.491 1.00 32.01 H new ATOM 0 HB2 TRP A 5 2.032 4.264 -16.533 1.00 14.54 H new ATOM 0 HB3 TRP A 5 1.871 5.395 -15.204 1.00 14.54 H new ATOM 0 HD1 TRP A 5 -0.992 5.655 -14.461 1.00 2.12 H new ATOM 0 HE1 TRP A 5 -2.586 3.691 -13.913 1.00 50.10 H new ATOM 0 HE3 TRP A 5 1.565 1.926 -16.844 1.00 44.11 H new ATOM 0 HZ2 TRP A 5 -2.699 0.933 -14.456 1.00 41.45 H new ATOM 0 HZ3 TRP A 5 0.649 -0.358 -16.785 1.00 44.04 H new ATOM 0 HH2 TRP A 5 -1.455 -0.847 -15.607 1.00 2.42 H new ATOM 82 N LYS A 6 1.562 5.828 -19.351 1.00 11.42 N ATOM 83 CA LYS A 6 2.458 5.906 -20.497 1.00 42.13 C ATOM 84 C LYS A 6 2.140 7.127 -21.354 1.00 62.43 C ATOM 85 O LYS A 6 2.968 7.571 -22.150 1.00 2.00 O ATOM 86 CB LYS A 6 2.351 4.635 -21.342 1.00 31.02 C ATOM 87 CG LYS A 6 3.188 3.482 -20.815 1.00 72.44 C ATOM 88 CD LYS A 6 2.618 2.925 -19.522 1.00 44.10 C ATOM 89 CE LYS A 6 2.946 1.448 -19.359 1.00 4.34 C ATOM 90 NZ LYS A 6 4.400 1.179 -19.536 1.00 50.23 N ATOM 0 H LYS A 6 0.622 5.499 -19.573 1.00 11.42 H new ATOM 0 HA LYS A 6 3.477 6.002 -20.123 1.00 42.13 H new ATOM 0 HB2 LYS A 6 1.307 4.325 -21.386 1.00 31.02 H new ATOM 0 HB3 LYS A 6 2.660 4.860 -22.363 1.00 31.02 H new ATOM 0 HG2 LYS A 6 3.233 2.692 -21.564 1.00 72.44 H new ATOM 0 HG3 LYS A 6 4.210 3.820 -20.647 1.00 72.44 H new ATOM 0 HD2 LYS A 6 3.019 3.483 -18.676 1.00 44.10 H new ATOM 0 HD3 LYS A 6 1.537 3.062 -19.511 1.00 44.10 H new ATOM 0 HE2 LYS A 6 2.633 1.114 -18.370 1.00 4.34 H new ATOM 0 HE3 LYS A 6 2.378 0.868 -20.086 1.00 4.34 H new ATOM 0 HZ1 LYS A 6 4.548 0.631 -20.408 1.00 50.23 H new ATOM 0 HZ2 LYS A 6 4.914 2.081 -19.602 1.00 50.23 H new ATOM 0 HZ3 LYS A 6 4.754 0.637 -18.722 1.00 50.23 H new ATOM 104 N ARG A 7 0.937 7.665 -21.187 1.00 10.31 N ATOM 105 CA ARG A 7 0.510 8.835 -21.945 1.00 44.43 C ATOM 106 C ARG A 7 0.166 9.993 -21.011 1.00 64.23 C ATOM 107 O ARG A 7 0.467 11.150 -21.303 1.00 42.14 O ATOM 108 CB ARG A 7 -0.699 8.491 -22.816 1.00 10.32 C ATOM 109 CG ARG A 7 -1.344 9.704 -23.468 1.00 11.04 C ATOM 110 CD ARG A 7 -2.792 9.867 -23.032 1.00 21.14 C ATOM 111 NE ARG A 7 -3.727 9.581 -24.116 1.00 42.13 N ATOM 112 CZ ARG A 7 -3.910 10.383 -25.159 1.00 11.30 C ATOM 113 NH1 ARG A 7 -3.226 11.515 -25.257 1.00 51.41 N ATOM 114 NH2 ARG A 7 -4.778 10.054 -26.107 1.00 21.32 N ATOM 0 H ARG A 7 0.240 7.309 -20.533 1.00 10.31 H new ATOM 0 HA ARG A 7 1.336 9.142 -22.587 1.00 44.43 H new ATOM 0 HB2 ARG A 7 -0.389 7.793 -23.593 1.00 10.32 H new ATOM 0 HB3 ARG A 7 -1.442 7.979 -22.205 1.00 10.32 H new ATOM 0 HG2 ARG A 7 -0.781 10.601 -23.208 1.00 11.04 H new ATOM 0 HG3 ARG A 7 -1.299 9.603 -24.552 1.00 11.04 H new ATOM 0 HD2 ARG A 7 -2.995 9.201 -22.193 1.00 21.14 H new ATOM 0 HD3 ARG A 7 -2.951 10.885 -22.676 1.00 21.14 H new ATOM 0 HE ARG A 7 -4.269 8.718 -24.070 1.00 42.13 H new ATOM 0 HH11 ARG A 7 -2.558 11.772 -24.530 1.00 51.41 H new ATOM 0 HH12 ARG A 7 -3.368 12.129 -26.059 1.00 51.41 H new ATOM 0 HH21 ARG A 7 -5.306 9.184 -26.036 1.00 21.32 H new ATOM 0 HH22 ARG A 7 -4.917 10.671 -26.907 1.00 21.32 H new ATOM 128 N LYS A 8 -0.466 9.672 -19.888 1.00 33.24 N ATOM 129 CA LYS A 8 -0.851 10.683 -18.911 1.00 14.44 C ATOM 130 C LYS A 8 0.301 10.984 -17.957 1.00 54.20 C ATOM 131 O LYS A 8 0.301 10.538 -16.809 1.00 32.10 O ATOM 132 CB LYS A 8 -2.075 10.217 -18.118 1.00 64.41 C ATOM 133 CG LYS A 8 -3.383 10.809 -18.614 1.00 20.31 C ATOM 134 CD LYS A 8 -3.729 10.307 -20.007 1.00 40.42 C ATOM 135 CE LYS A 8 -5.234 10.240 -20.216 1.00 62.13 C ATOM 136 NZ LYS A 8 -5.807 8.964 -19.705 1.00 15.52 N ATOM 0 H LYS A 8 -0.723 8.719 -19.632 1.00 33.24 H new ATOM 0 HA LYS A 8 -1.102 11.596 -19.451 1.00 14.44 H new ATOM 0 HB2 LYS A 8 -2.136 9.130 -18.167 1.00 64.41 H new ATOM 0 HB3 LYS A 8 -1.940 10.482 -17.069 1.00 64.41 H new ATOM 0 HG2 LYS A 8 -4.186 10.551 -17.923 1.00 20.31 H new ATOM 0 HG3 LYS A 8 -3.310 11.897 -18.626 1.00 20.31 H new ATOM 0 HD2 LYS A 8 -3.286 10.966 -20.753 1.00 40.42 H new ATOM 0 HD3 LYS A 8 -3.295 9.318 -20.157 1.00 40.42 H new ATOM 0 HE2 LYS A 8 -5.709 11.080 -19.710 1.00 62.13 H new ATOM 0 HE3 LYS A 8 -5.458 10.340 -21.278 1.00 62.13 H new ATOM 0 HZ1 LYS A 8 -6.835 8.956 -19.866 1.00 15.52 H new ATOM 0 HZ2 LYS A 8 -5.372 8.163 -20.206 1.00 15.52 H new ATOM 0 HZ3 LYS A 8 -5.615 8.881 -18.686 1.00 15.52 H new ATOM 150 N CYS A 9 1.278 11.744 -18.439 1.00 55.14 N ATOM 151 CA CYS A 9 2.435 12.106 -17.628 1.00 74.14 C ATOM 152 C CYS A 9 2.082 13.212 -16.640 1.00 21.33 C ATOM 153 O CYS A 9 2.152 13.035 -15.423 1.00 53.31 O ATOM 154 CB CYS A 9 3.590 12.556 -18.524 1.00 53.24 C ATOM 155 SG CYS A 9 4.983 11.403 -18.568 1.00 51.33 S ATOM 0 H CYS A 9 1.292 12.121 -19.387 1.00 55.14 H new ATOM 0 HA CYS A 9 2.743 11.225 -17.064 1.00 74.14 H new ATOM 0 HB2 CYS A 9 3.216 12.696 -19.538 1.00 53.24 H new ATOM 0 HB3 CYS A 9 3.946 13.527 -18.179 1.00 53.24 H new ATOM 0 HG CYS A 9 5.908 11.870 -19.353 1.00 51.33 H new ATOM 161 N PRO A 10 1.696 14.381 -17.171 1.00 73.32 N ATOM 162 CA PRO A 10 1.325 15.539 -16.353 1.00 35.10 C ATOM 163 C PRO A 10 0.008 15.329 -15.612 1.00 64.43 C ATOM 164 O PRO A 10 -0.259 15.982 -14.603 1.00 23.31 O ATOM 165 CB PRO A 10 1.188 16.669 -17.378 1.00 23.34 C ATOM 166 CG PRO A 10 0.867 15.979 -18.659 1.00 42.31 C ATOM 167 CD PRO A 10 1.589 14.661 -18.613 1.00 42.23 C ATOM 0 HA PRO A 10 2.060 15.739 -15.573 1.00 35.10 H new ATOM 0 HB2 PRO A 10 0.400 17.367 -17.095 1.00 23.34 H new ATOM 0 HB3 PRO A 10 2.110 17.245 -17.458 1.00 23.34 H new ATOM 0 HG2 PRO A 10 -0.208 15.831 -18.764 1.00 42.31 H new ATOM 0 HG3 PRO A 10 1.192 16.572 -19.514 1.00 42.31 H new ATOM 0 HD2 PRO A 10 1.034 13.881 -19.134 1.00 42.23 H new ATOM 0 HD3 PRO A 10 2.570 14.723 -19.084 1.00 42.23 H new ATOM 175 N LEU A 11 -0.810 14.414 -16.120 1.00 12.22 N ATOM 176 CA LEU A 11 -2.100 14.116 -15.506 1.00 4.12 C ATOM 177 C LEU A 11 -1.942 13.119 -14.363 1.00 64.43 C ATOM 178 O LEU A 11 -2.147 13.456 -13.197 1.00 14.11 O ATOM 179 CB LEU A 11 -3.069 13.563 -16.552 1.00 23.33 C ATOM 180 CG LEU A 11 -4.118 14.541 -17.079 1.00 13.15 C ATOM 181 CD1 LEU A 11 -4.667 14.065 -18.415 1.00 13.45 C ATOM 182 CD2 LEU A 11 -5.244 14.712 -16.069 1.00 2.12 C ATOM 0 H LEU A 11 -0.604 13.866 -16.955 1.00 12.22 H new ATOM 0 HA LEU A 11 -2.505 15.043 -15.100 1.00 4.12 H new ATOM 0 HB2 LEU A 11 -2.488 13.195 -17.397 1.00 23.33 H new ATOM 0 HB3 LEU A 11 -3.585 12.705 -16.122 1.00 23.33 H new ATOM 0 HG LEU A 11 -3.641 15.510 -17.229 1.00 13.15 H new ATOM 0 HD11 LEU A 11 -5.413 14.774 -18.775 1.00 13.45 H new ATOM 0 HD12 LEU A 11 -3.854 13.995 -19.138 1.00 13.45 H new ATOM 0 HD13 LEU A 11 -5.128 13.085 -18.291 1.00 13.45 H new ATOM 0 HD21 LEU A 11 -5.982 15.412 -16.461 1.00 2.12 H new ATOM 0 HD22 LEU A 11 -5.719 13.748 -15.887 1.00 2.12 H new ATOM 0 HD23 LEU A 11 -4.839 15.099 -15.134 1.00 2.12 H new ATOM 194 N PHE A 12 -1.572 11.888 -14.705 1.00 11.51 N ATOM 195 CA PHE A 12 -1.385 10.842 -13.707 1.00 33.40 C ATOM 196 C PHE A 12 -0.268 11.210 -12.735 1.00 14.22 C ATOM 197 O PHE A 12 -0.166 10.645 -11.647 1.00 73.43 O ATOM 198 CB PHE A 12 -1.064 9.510 -14.389 1.00 72.12 C ATOM 199 CG PHE A 12 -1.869 8.357 -13.861 1.00 14.21 C ATOM 200 CD1 PHE A 12 -3.091 8.031 -14.427 1.00 70.44 C ATOM 201 CD2 PHE A 12 -1.405 7.599 -12.798 1.00 51.14 C ATOM 202 CE1 PHE A 12 -3.834 6.970 -13.945 1.00 54.52 C ATOM 203 CE2 PHE A 12 -2.143 6.538 -12.311 1.00 33.40 C ATOM 204 CZ PHE A 12 -3.360 6.224 -12.885 1.00 63.50 C ATOM 0 H PHE A 12 -1.396 11.592 -15.665 1.00 11.51 H new ATOM 0 HA PHE A 12 -2.313 10.741 -13.144 1.00 33.40 H new ATOM 0 HB2 PHE A 12 -1.242 9.607 -15.460 1.00 72.12 H new ATOM 0 HB3 PHE A 12 -0.004 9.292 -14.261 1.00 72.12 H new ATOM 0 HD1 PHE A 12 -3.468 8.613 -15.255 1.00 70.44 H new ATOM 0 HD2 PHE A 12 -0.455 7.841 -12.345 1.00 51.14 H new ATOM 0 HE1 PHE A 12 -4.784 6.725 -14.397 1.00 54.52 H new ATOM 0 HE2 PHE A 12 -1.769 5.955 -11.483 1.00 33.40 H new ATOM 0 HZ PHE A 12 -3.940 5.396 -12.505 1.00 63.50 H new ATOM 214 N GLY A 13 0.567 12.163 -13.136 1.00 70.22 N ATOM 215 CA GLY A 13 1.666 12.591 -12.290 1.00 61.41 C ATOM 216 C GLY A 13 1.213 13.502 -11.167 1.00 33.11 C ATOM 217 O GLY A 13 0.570 13.056 -10.217 1.00 1.15 O ATOM 0 H GLY A 13 0.502 12.647 -14.032 1.00 70.22 H new ATOM 0 HA2 GLY A 13 2.157 11.715 -11.867 1.00 61.41 H new ATOM 0 HA3 GLY A 13 2.407 13.110 -12.898 1.00 61.41 H new ATOM 221 N LYS A 14 1.548 14.783 -11.275 1.00 41.34 N ATOM 222 CA LYS A 14 1.171 15.761 -10.261 1.00 42.12 C ATOM 223 C LYS A 14 -0.125 16.468 -10.641 1.00 3.34 C ATOM 224 O LYS A 14 -0.687 17.225 -9.850 1.00 24.13 O ATOM 225 CB LYS A 14 2.290 16.789 -10.074 1.00 52.12 C ATOM 226 CG LYS A 14 2.514 17.671 -11.290 1.00 55.05 C ATOM 227 CD LYS A 14 3.869 18.356 -11.240 1.00 72.52 C ATOM 228 CE LYS A 14 3.782 19.717 -10.566 1.00 2.00 C ATOM 229 NZ LYS A 14 4.560 20.751 -11.302 1.00 50.12 N ATOM 0 H LYS A 14 2.080 15.169 -12.055 1.00 41.34 H new ATOM 0 HA LYS A 14 1.012 15.231 -9.322 1.00 42.12 H new ATOM 0 HB2 LYS A 14 2.053 17.419 -9.217 1.00 52.12 H new ATOM 0 HB3 LYS A 14 3.217 16.266 -9.839 1.00 52.12 H new ATOM 0 HG2 LYS A 14 2.443 17.069 -12.196 1.00 55.05 H new ATOM 0 HG3 LYS A 14 1.727 18.423 -11.345 1.00 55.05 H new ATOM 0 HD2 LYS A 14 4.576 17.726 -10.700 1.00 72.52 H new ATOM 0 HD3 LYS A 14 4.255 18.474 -12.252 1.00 72.52 H new ATOM 0 HE2 LYS A 14 2.738 20.025 -10.502 1.00 2.00 H new ATOM 0 HE3 LYS A 14 4.155 19.641 -9.545 1.00 2.00 H new ATOM 0 HZ1 LYS A 14 4.475 21.664 -10.811 1.00 50.12 H new ATOM 0 HZ2 LYS A 14 5.561 20.470 -11.341 1.00 50.12 H new ATOM 0 HZ3 LYS A 14 4.188 20.842 -12.269 1.00 50.12 H new ATOM 243 N GLY A 15 -0.598 16.214 -11.858 1.00 44.54 N ATOM 244 CA GLY A 15 -1.826 16.834 -12.321 1.00 41.15 C ATOM 245 C GLY A 15 -2.973 16.642 -11.350 1.00 2.52 C ATOM 246 O GLY A 15 -3.886 17.464 -11.287 1.00 75.35 O ATOM 0 H GLY A 15 -0.153 15.590 -12.531 1.00 44.54 H new ATOM 0 HA2 GLY A 15 -1.657 17.900 -12.472 1.00 41.15 H new ATOM 0 HA3 GLY A 15 -2.099 16.414 -13.289 1.00 41.15 H new ATOM 250 N GLY A 16 -2.928 15.552 -10.590 1.00 11.31 N ATOM 251 CA GLY A 16 -3.979 15.274 -9.629 1.00 23.40 C ATOM 252 C GLY A 16 -4.217 16.430 -8.679 1.00 12.34 C ATOM 253 O GLY A 16 -5.360 16.813 -8.431 1.00 45.51 O ATOM 0 H GLY A 16 -2.182 14.857 -10.623 1.00 11.31 H new ATOM 0 HA2 GLY A 16 -4.903 15.049 -10.161 1.00 23.40 H new ATOM 0 HA3 GLY A 16 -3.717 14.385 -9.056 1.00 23.40 H new ATOM 280 N TYR B 2 -6.084 9.877 -11.370 1.00 10.24 N ATOM 281 CA TYR B 2 -5.364 8.610 -11.311 1.00 73.15 C ATOM 282 C TYR B 2 -5.989 7.674 -10.281 1.00 55.04 C ATOM 283 O TYR B 2 -5.286 7.034 -9.502 1.00 62.20 O ATOM 284 CB TYR B 2 -3.892 8.852 -10.972 1.00 21.15 C ATOM 285 CG TYR B 2 -3.679 9.946 -9.951 1.00 5.32 C ATOM 286 CD1 TYR B 2 -4.296 9.893 -8.707 1.00 20.25 C ATOM 287 CD2 TYR B 2 -2.860 11.033 -10.229 1.00 21.44 C ATOM 288 CE1 TYR B 2 -4.104 10.890 -7.771 1.00 50.31 C ATOM 289 CE2 TYR B 2 -2.661 12.035 -9.298 1.00 71.53 C ATOM 290 CZ TYR B 2 -3.285 11.959 -8.071 1.00 72.10 C ATOM 291 OH TYR B 2 -3.091 12.956 -7.142 1.00 30.35 O ATOM 0 HA TYR B 2 -5.431 8.137 -12.291 1.00 73.15 H new ATOM 0 HB2 TYR B 2 -3.457 7.926 -10.596 1.00 21.15 H new ATOM 0 HB3 TYR B 2 -3.355 9.109 -11.885 1.00 21.15 H new ATOM 0 HD1 TYR B 2 -4.937 9.057 -8.468 1.00 20.25 H new ATOM 0 HD2 TYR B 2 -2.370 11.096 -11.189 1.00 21.44 H new ATOM 0 HE1 TYR B 2 -4.592 10.833 -6.809 1.00 50.31 H new ATOM 0 HE2 TYR B 2 -2.020 12.873 -9.530 1.00 71.53 H new ATOM 0 HH TYR B 2 -2.319 13.500 -7.403 1.00 30.35 H new ATOM 301 N GLU B 3 -7.317 7.604 -10.286 1.00 24.44 N ATOM 302 CA GLU B 3 -8.038 6.746 -9.352 1.00 45.05 C ATOM 303 C GLU B 3 -8.825 5.672 -10.096 1.00 74.41 C ATOM 304 O GLU B 3 -9.676 4.996 -9.515 1.00 43.15 O ATOM 305 CB GLU B 3 -8.984 7.580 -8.487 1.00 14.45 C ATOM 306 CG GLU B 3 -8.299 8.256 -7.312 1.00 42.45 C ATOM 307 CD GLU B 3 -9.283 8.871 -6.336 1.00 20.10 C ATOM 308 OE1 GLU B 3 -9.952 8.106 -5.608 1.00 62.01 O ATOM 309 OE2 GLU B 3 -9.386 10.114 -6.299 1.00 74.04 O ATOM 0 H GLU B 3 -7.914 8.130 -10.925 1.00 24.44 H new ATOM 0 HA GLU B 3 -7.307 6.256 -8.710 1.00 45.05 H new ATOM 0 HB2 GLU B 3 -9.455 8.341 -9.109 1.00 14.45 H new ATOM 0 HB3 GLU B 3 -9.781 6.938 -8.112 1.00 14.45 H new ATOM 0 HG2 GLU B 3 -7.682 7.527 -6.788 1.00 42.45 H new ATOM 0 HG3 GLU B 3 -7.630 9.032 -7.684 1.00 42.45 H new ATOM 316 N ILE B 4 -8.537 5.520 -11.384 1.00 51.32 N ATOM 317 CA ILE B 4 -9.217 4.529 -12.208 1.00 23.13 C ATOM 318 C ILE B 4 -8.224 3.539 -12.809 1.00 33.32 C ATOM 319 O ILE B 4 -8.530 2.358 -12.975 1.00 0.23 O ATOM 320 CB ILE B 4 -10.015 5.193 -13.346 1.00 5.15 C ATOM 321 CG1 ILE B 4 -11.015 6.200 -12.775 1.00 10.44 C ATOM 322 CG2 ILE B 4 -10.732 4.138 -14.175 1.00 64.44 C ATOM 323 CD1 ILE B 4 -10.587 7.640 -12.946 1.00 51.51 C ATOM 0 H ILE B 4 -7.837 6.071 -11.880 1.00 51.32 H new ATOM 0 HA ILE B 4 -9.908 3.996 -11.554 1.00 23.13 H new ATOM 0 HB ILE B 4 -9.320 5.727 -13.995 1.00 5.15 H new ATOM 0 HG12 ILE B 4 -11.980 6.056 -13.261 1.00 10.44 H new ATOM 0 HG13 ILE B 4 -11.158 5.996 -11.714 1.00 10.44 H new ATOM 0 HG21 ILE B 4 -11.292 4.622 -14.975 1.00 64.44 H new ATOM 0 HG22 ILE B 4 -10.000 3.455 -14.606 1.00 64.44 H new ATOM 0 HG23 ILE B 4 -11.419 3.580 -13.539 1.00 64.44 H new ATOM 0 HD11 ILE B 4 -11.344 8.298 -12.518 1.00 51.51 H new ATOM 0 HD12 ILE B 4 -9.637 7.800 -12.436 1.00 51.51 H new ATOM 0 HD13 ILE B 4 -10.472 7.862 -14.007 1.00 51.51 H new ATOM 335 N THR B 5 -7.032 4.029 -13.133 1.00 61.33 N ATOM 336 CA THR B 5 -5.992 3.188 -13.715 1.00 14.31 C ATOM 337 C THR B 5 -4.939 2.818 -12.677 1.00 72.42 C ATOM 338 O THR B 5 -4.007 2.067 -12.964 1.00 62.21 O ATOM 339 CB THR B 5 -5.304 3.888 -14.902 1.00 24.32 C ATOM 340 OG1 THR B 5 -6.055 5.042 -15.294 1.00 63.00 O ATOM 341 CG2 THR B 5 -5.168 2.940 -16.084 1.00 65.20 C ATOM 0 H THR B 5 -6.762 5.004 -13.003 1.00 61.33 H new ATOM 0 HA THR B 5 -6.481 2.281 -14.071 1.00 14.31 H new ATOM 0 HB THR B 5 -4.307 4.195 -14.585 1.00 24.32 H new ATOM 0 HG1 THR B 5 -5.609 5.482 -16.048 1.00 63.00 H new ATOM 0 HG21 THR B 5 -4.679 3.456 -16.910 1.00 65.20 H new ATOM 0 HG22 THR B 5 -4.570 2.077 -15.791 1.00 65.20 H new ATOM 0 HG23 THR B 5 -6.157 2.607 -16.399 1.00 65.20 H new ATOM 349 N THR B 6 -5.094 3.349 -11.468 1.00 55.13 N ATOM 350 CA THR B 6 -4.156 3.074 -10.388 1.00 42.42 C ATOM 351 C THR B 6 -4.850 2.384 -9.219 1.00 72.54 C ATOM 352 O THR B 6 -4.208 1.708 -8.415 1.00 21.53 O ATOM 353 CB THR B 6 -3.488 4.367 -9.881 1.00 32.43 C ATOM 354 OG1 THR B 6 -2.063 4.222 -9.902 1.00 52.23 O ATOM 355 CG2 THR B 6 -3.948 4.697 -8.470 1.00 33.33 C ATOM 0 H THR B 6 -5.860 3.972 -11.213 1.00 55.13 H new ATOM 0 HA THR B 6 -3.391 2.413 -10.795 1.00 42.42 H new ATOM 0 HB THR B 6 -3.780 5.184 -10.541 1.00 32.43 H new ATOM 0 HG1 THR B 6 -1.663 4.828 -9.244 1.00 52.23 H new ATOM 0 HG21 THR B 6 -3.463 5.614 -8.134 1.00 33.33 H new ATOM 0 HG22 THR B 6 -5.029 4.835 -8.463 1.00 33.33 H new ATOM 0 HG23 THR B 6 -3.682 3.879 -7.800 1.00 33.33 H new ATOM 363 N ILE B 7 -6.164 2.558 -9.131 1.00 35.05 N ATOM 364 CA ILE B 7 -6.946 1.949 -8.062 1.00 45.02 C ATOM 365 C ILE B 7 -6.898 0.427 -8.145 1.00 21.01 C ATOM 366 O ILE B 7 -6.813 -0.259 -7.125 1.00 34.33 O ATOM 367 CB ILE B 7 -8.414 2.409 -8.105 1.00 22.13 C ATOM 368 CG1 ILE B 7 -9.237 1.661 -7.053 1.00 63.45 C ATOM 369 CG2 ILE B 7 -8.996 2.193 -9.493 1.00 31.52 C ATOM 370 CD1 ILE B 7 -9.929 0.429 -7.592 1.00 74.12 C ATOM 0 H ILE B 7 -6.710 3.116 -9.787 1.00 35.05 H new ATOM 0 HA ILE B 7 -6.501 2.273 -7.121 1.00 45.02 H new ATOM 0 HB ILE B 7 -8.452 3.474 -7.878 1.00 22.13 H new ATOM 0 HG12 ILE B 7 -8.583 1.370 -6.231 1.00 63.45 H new ATOM 0 HG13 ILE B 7 -9.986 2.337 -6.641 1.00 63.45 H new ATOM 0 HG21 ILE B 7 -10.035 2.523 -9.507 1.00 31.52 H new ATOM 0 HG22 ILE B 7 -8.423 2.767 -10.221 1.00 31.52 H new ATOM 0 HG23 ILE B 7 -8.948 1.134 -9.747 1.00 31.52 H new ATOM 0 HD11 ILE B 7 -10.493 -0.051 -6.792 1.00 74.12 H new ATOM 0 HD12 ILE B 7 -10.609 0.715 -8.394 1.00 74.12 H new ATOM 0 HD13 ILE B 7 -9.184 -0.267 -7.978 1.00 74.12 H new ATOM 382 N HIS B 8 -6.953 -0.096 -9.366 1.00 50.31 N ATOM 383 CA HIS B 8 -6.915 -1.537 -9.583 1.00 24.33 C ATOM 384 C HIS B 8 -5.602 -2.128 -9.077 1.00 63.32 C ATOM 385 O HIS B 8 -5.487 -3.338 -8.887 1.00 3.21 O ATOM 386 CB HIS B 8 -7.093 -1.856 -11.068 1.00 1.53 C ATOM 387 CG HIS B 8 -8.255 -2.758 -11.351 1.00 42.10 C ATOM 388 ND1 HIS B 8 -8.127 -3.970 -11.996 1.00 1.20 N ATOM 389 CD2 HIS B 8 -9.572 -2.620 -11.072 1.00 43.45 C ATOM 390 CE1 HIS B 8 -9.316 -4.537 -12.103 1.00 65.42 C ATOM 391 NE2 HIS B 8 -10.210 -3.737 -11.550 1.00 23.31 N ATOM 0 H HIS B 8 -7.024 0.457 -10.220 1.00 50.31 H new ATOM 0 HA HIS B 8 -7.735 -1.986 -9.022 1.00 24.33 H new ATOM 0 HB2 HIS B 8 -7.224 -0.924 -11.618 1.00 1.53 H new ATOM 0 HB3 HIS B 8 -6.182 -2.322 -11.443 1.00 1.53 H new ATOM 0 HD2 HIS B 8 -10.035 -1.785 -10.567 1.00 43.45 H new ATOM 0 HE1 HIS B 8 -9.522 -5.492 -12.564 1.00 65.42 H new ATOM 0 HE2 HIS B 8 -11.212 -3.920 -11.488 1.00 23.31 H new ATOM 399 N ASN B 9 -4.613 -1.265 -8.864 1.00 53.31 N ATOM 400 CA ASN B 9 -3.308 -1.702 -8.383 1.00 45.31 C ATOM 401 C ASN B 9 -3.412 -2.276 -6.973 1.00 60.33 C ATOM 402 O ASN B 9 -2.481 -2.916 -6.481 1.00 75.21 O ATOM 403 CB ASN B 9 -2.319 -0.534 -8.398 1.00 35.40 C ATOM 404 CG ASN B 9 -2.217 0.155 -7.051 1.00 34.31 C ATOM 405 OD1 ASN B 9 -3.228 0.432 -6.405 1.00 71.44 O ATOM 406 ND2 ASN B 9 -0.993 0.436 -6.621 1.00 41.11 N ATOM 0 H ASN B 9 -4.691 -0.260 -9.017 1.00 53.31 H new ATOM 0 HA ASN B 9 -2.946 -2.485 -9.049 1.00 45.31 H new ATOM 0 HB2 ASN B 9 -1.335 -0.899 -8.692 1.00 35.40 H new ATOM 0 HB3 ASN B 9 -2.628 0.191 -9.151 1.00 35.40 H new ATOM 0 HD21 ASN B 9 -0.862 0.900 -5.722 1.00 41.11 H new ATOM 0 HD22 ASN B 9 -0.183 0.188 -7.190 1.00 41.11 H new ATOM 413 N LEU B 10 -4.550 -2.043 -6.329 1.00 4.24 N ATOM 414 CA LEU B 10 -4.777 -2.538 -4.974 1.00 75.03 C ATOM 415 C LEU B 10 -4.922 -4.057 -4.967 1.00 43.23 C ATOM 416 O LEU B 10 -4.936 -4.684 -3.908 1.00 42.45 O ATOM 417 CB LEU B 10 -6.029 -1.892 -4.379 1.00 22.14 C ATOM 418 CG LEU B 10 -7.332 -2.677 -4.543 1.00 1.35 C ATOM 419 CD1 LEU B 10 -8.465 -1.992 -3.794 1.00 50.10 C ATOM 420 CD2 LEU B 10 -7.679 -2.831 -6.016 1.00 54.52 C ATOM 0 H LEU B 10 -5.330 -1.515 -6.722 1.00 4.24 H new ATOM 0 HA LEU B 10 -3.913 -2.271 -4.365 1.00 75.03 H new ATOM 0 HB2 LEU B 10 -5.858 -1.728 -3.315 1.00 22.14 H new ATOM 0 HB3 LEU B 10 -6.159 -0.911 -4.836 1.00 22.14 H new ATOM 0 HG LEU B 10 -7.192 -3.671 -4.118 1.00 1.35 H new ATOM 0 HD11 LEU B 10 -9.384 -2.564 -3.922 1.00 50.10 H new ATOM 0 HD12 LEU B 10 -8.218 -1.934 -2.734 1.00 50.10 H new ATOM 0 HD13 LEU B 10 -8.606 -0.986 -4.189 1.00 50.10 H new ATOM 0 HD21 LEU B 10 -8.609 -3.392 -6.114 1.00 54.52 H new ATOM 0 HD22 LEU B 10 -7.800 -1.846 -6.466 1.00 54.52 H new ATOM 0 HD23 LEU B 10 -6.877 -3.366 -6.525 1.00 54.52 H new ATOM 432 N PHE B 11 -5.025 -4.642 -6.155 1.00 61.41 N ATOM 433 CA PHE B 11 -5.166 -6.088 -6.286 1.00 3.34 C ATOM 434 C PHE B 11 -3.848 -6.793 -5.980 1.00 20.30 C ATOM 435 O PHE B 11 -3.163 -7.271 -6.884 1.00 22.14 O ATOM 436 CB PHE B 11 -5.636 -6.450 -7.696 1.00 24.12 C ATOM 437 CG PHE B 11 -7.045 -6.969 -7.744 1.00 0.11 C ATOM 438 CD1 PHE B 11 -7.383 -8.018 -8.582 1.00 71.14 C ATOM 439 CD2 PHE B 11 -8.031 -6.406 -6.950 1.00 21.03 C ATOM 440 CE1 PHE B 11 -8.678 -8.498 -8.629 1.00 33.22 C ATOM 441 CE2 PHE B 11 -9.328 -6.882 -6.991 1.00 20.02 C ATOM 442 CZ PHE B 11 -9.653 -7.928 -7.832 1.00 64.41 C ATOM 0 H PHE B 11 -5.014 -4.137 -7.041 1.00 61.41 H new ATOM 0 HA PHE B 11 -5.912 -6.422 -5.565 1.00 3.34 H new ATOM 0 HB2 PHE B 11 -5.560 -5.569 -8.333 1.00 24.12 H new ATOM 0 HB3 PHE B 11 -4.966 -7.202 -8.112 1.00 24.12 H new ATOM 0 HD1 PHE B 11 -6.625 -8.467 -9.207 1.00 71.14 H new ATOM 0 HD2 PHE B 11 -7.783 -5.586 -6.292 1.00 21.03 H new ATOM 0 HE1 PHE B 11 -8.928 -9.317 -9.287 1.00 33.22 H new ATOM 0 HE2 PHE B 11 -10.087 -6.436 -6.365 1.00 20.02 H new ATOM 0 HZ PHE B 11 -10.666 -8.300 -7.867 1.00 64.41 H new ATOM 452 N ARG B 12 -3.499 -6.853 -4.699 1.00 43.55 N ATOM 453 CA ARG B 12 -2.263 -7.496 -4.272 1.00 71.53 C ATOM 454 C ARG B 12 -2.145 -8.895 -4.870 1.00 31.35 C ATOM 455 O ARG B 12 -1.049 -9.359 -5.184 1.00 72.23 O ATOM 456 CB ARG B 12 -2.204 -7.575 -2.746 1.00 42.22 C ATOM 457 CG ARG B 12 -3.366 -8.336 -2.130 1.00 53.43 C ATOM 458 CD ARG B 12 -3.629 -7.889 -0.700 1.00 52.12 C ATOM 459 NE ARG B 12 -4.176 -8.968 0.118 1.00 72.00 N ATOM 460 CZ ARG B 12 -4.715 -8.779 1.318 1.00 55.12 C ATOM 461 NH1 ARG B 12 -4.780 -7.559 1.834 1.00 22.03 N ATOM 462 NH2 ARG B 12 -5.193 -9.810 2.001 1.00 22.25 N ATOM 0 H ARG B 12 -4.056 -6.463 -3.938 1.00 43.55 H new ATOM 0 HA ARG B 12 -1.427 -6.894 -4.629 1.00 71.53 H new ATOM 0 HB2 ARG B 12 -1.270 -8.054 -2.451 1.00 42.22 H new ATOM 0 HB3 ARG B 12 -2.186 -6.564 -2.339 1.00 42.22 H new ATOM 0 HG2 ARG B 12 -4.262 -8.183 -2.731 1.00 53.43 H new ATOM 0 HG3 ARG B 12 -3.151 -9.405 -2.145 1.00 53.43 H new ATOM 0 HD2 ARG B 12 -2.700 -7.532 -0.255 1.00 52.12 H new ATOM 0 HD3 ARG B 12 -4.324 -7.049 -0.705 1.00 52.12 H new ATOM 0 HE ARG B 12 -4.143 -9.918 -0.252 1.00 72.00 H new ATOM 0 HH11 ARG B 12 -4.416 -6.763 1.310 1.00 22.03 H new ATOM 0 HH12 ARG B 12 -5.194 -7.416 2.755 1.00 22.03 H new ATOM 0 HH21 ARG B 12 -5.147 -10.749 1.606 1.00 22.25 H new ATOM 0 HH22 ARG B 12 -5.606 -9.664 2.922 1.00 22.25 H new ATOM 476 N LYS B 13 -3.283 -9.565 -5.022 1.00 21.32 N ATOM 477 CA LYS B 13 -3.309 -10.912 -5.582 1.00 31.33 C ATOM 478 C LYS B 13 -2.819 -10.911 -7.026 1.00 63.14 C ATOM 479 O LYS B 13 -2.136 -11.839 -7.462 1.00 55.40 O ATOM 480 CB LYS B 13 -4.725 -11.487 -5.513 1.00 72.12 C ATOM 481 CG LYS B 13 -4.770 -12.943 -5.084 1.00 14.33 C ATOM 482 CD LYS B 13 -5.812 -13.724 -5.867 1.00 71.24 C ATOM 483 CE LYS B 13 -6.060 -15.094 -5.255 1.00 51.10 C ATOM 484 NZ LYS B 13 -5.491 -16.187 -6.091 1.00 45.10 N ATOM 0 H LYS B 13 -4.199 -9.197 -4.765 1.00 21.32 H new ATOM 0 HA LYS B 13 -2.640 -11.537 -4.991 1.00 31.33 H new ATOM 0 HB2 LYS B 13 -5.316 -10.893 -4.816 1.00 72.12 H new ATOM 0 HB3 LYS B 13 -5.195 -11.391 -6.492 1.00 72.12 H new ATOM 0 HG2 LYS B 13 -3.789 -13.396 -5.229 1.00 14.33 H new ATOM 0 HG3 LYS B 13 -4.994 -13.003 -4.019 1.00 14.33 H new ATOM 0 HD2 LYS B 13 -6.746 -13.162 -5.893 1.00 71.24 H new ATOM 0 HD3 LYS B 13 -5.481 -13.840 -6.899 1.00 71.24 H new ATOM 0 HE2 LYS B 13 -5.619 -15.132 -4.259 1.00 51.10 H new ATOM 0 HE3 LYS B 13 -7.132 -15.249 -5.135 1.00 51.10 H new ATOM 0 HZ1 LYS B 13 -5.681 -17.104 -5.639 1.00 45.10 H new ATOM 0 HZ2 LYS B 13 -5.930 -16.167 -7.034 1.00 45.10 H new ATOM 0 HZ3 LYS B 13 -4.464 -16.054 -6.185 1.00 45.10 H new ATOM 498 N LEU B 14 -3.170 -9.863 -7.764 1.00 72.14 N ATOM 499 CA LEU B 14 -2.764 -9.739 -9.160 1.00 32.53 C ATOM 500 C LEU B 14 -1.562 -8.811 -9.298 1.00 52.44 C ATOM 501 O LEU B 14 -1.623 -7.639 -8.924 1.00 21.10 O ATOM 502 CB LEU B 14 -3.927 -9.217 -10.005 1.00 65.41 C ATOM 503 CG LEU B 14 -4.128 -9.895 -11.361 1.00 41.11 C ATOM 504 CD1 LEU B 14 -5.323 -10.834 -11.316 1.00 43.32 C ATOM 505 CD2 LEU B 14 -4.308 -8.853 -12.456 1.00 44.14 C ATOM 0 H LEU B 14 -3.735 -9.087 -7.419 1.00 72.14 H new ATOM 0 HA LEU B 14 -2.478 -10.728 -9.519 1.00 32.53 H new ATOM 0 HB2 LEU B 14 -4.846 -9.324 -9.428 1.00 65.41 H new ATOM 0 HB3 LEU B 14 -3.778 -8.150 -10.173 1.00 65.41 H new ATOM 0 HG LEU B 14 -3.238 -10.482 -11.588 1.00 41.11 H new ATOM 0 HD11 LEU B 14 -5.451 -11.307 -12.290 1.00 43.32 H new ATOM 0 HD12 LEU B 14 -5.155 -11.600 -10.559 1.00 43.32 H new ATOM 0 HD13 LEU B 14 -6.221 -10.268 -11.067 1.00 43.32 H new ATOM 0 HD21 LEU B 14 -4.450 -9.353 -13.414 1.00 44.14 H new ATOM 0 HD22 LEU B 14 -5.181 -8.239 -12.234 1.00 44.14 H new ATOM 0 HD23 LEU B 14 -3.422 -8.220 -12.505 1.00 44.14 H new ATOM 517 N THR B 15 -0.469 -9.342 -9.838 1.00 54.44 N ATOM 518 CA THR B 15 0.746 -8.559 -10.027 1.00 21.42 C ATOM 519 C THR B 15 0.444 -7.226 -10.699 1.00 72.50 C ATOM 520 O THR B 15 0.210 -7.167 -11.908 1.00 3.42 O ATOM 521 CB THR B 15 1.781 -9.326 -10.873 1.00 74.14 C ATOM 522 OG1 THR B 15 1.118 -10.279 -11.712 1.00 24.14 O ATOM 523 CG2 THR B 15 2.787 -10.039 -9.983 1.00 44.14 C ATOM 0 H THR B 15 -0.401 -10.310 -10.152 1.00 54.44 H new ATOM 0 HA THR B 15 1.161 -8.375 -9.036 1.00 21.42 H new ATOM 0 HB THR B 15 2.316 -8.606 -11.493 1.00 74.14 H new ATOM 0 HG1 THR B 15 1.782 -10.761 -12.248 1.00 24.14 H new ATOM 0 HG21 THR B 15 3.507 -10.573 -10.603 1.00 44.14 H new ATOM 0 HG22 THR B 15 3.311 -9.308 -9.367 1.00 44.14 H new ATOM 0 HG23 THR B 15 2.266 -10.748 -9.340 1.00 44.14 H new ATOM 531 N HIS B 16 0.451 -6.156 -9.911 1.00 53.35 N ATOM 532 CA HIS B 16 0.178 -4.820 -10.432 1.00 63.31 C ATOM 533 C HIS B 16 1.360 -3.888 -10.181 1.00 32.52 C ATOM 534 O HIS B 16 1.183 -2.684 -9.992 1.00 4.34 O ATOM 535 CB HIS B 16 -1.084 -4.247 -9.789 1.00 21.24 C ATOM 536 CG HIS B 16 -2.320 -4.453 -10.609 1.00 72.02 C ATOM 537 ND1 HIS B 16 -3.406 -5.178 -10.166 1.00 31.34 N ATOM 538 CD2 HIS B 16 -2.639 -4.021 -11.852 1.00 15.44 C ATOM 539 CE1 HIS B 16 -4.339 -5.185 -11.100 1.00 73.52 C ATOM 540 NE2 HIS B 16 -3.899 -4.489 -12.134 1.00 12.13 N ATOM 0 H HIS B 16 0.643 -6.187 -8.910 1.00 53.35 H new ATOM 0 HA HIS B 16 0.023 -4.901 -11.508 1.00 63.31 H new ATOM 0 HB2 HIS B 16 -1.225 -4.708 -8.812 1.00 21.24 H new ATOM 0 HB3 HIS B 16 -0.943 -3.179 -9.620 1.00 21.24 H new ATOM 0 HD2 HIS B 16 -2.018 -3.420 -12.501 1.00 15.44 H new ATOM 0 HE1 HIS B 16 -5.299 -5.676 -11.031 1.00 73.52 H new ATOM 0 HE2 HIS B 16 -4.412 -4.326 -13.000 1.00 12.13 H new ATOM 548 N ARG B 17 2.563 -4.452 -10.181 1.00 40.42 N ATOM 549 CA ARG B 17 3.773 -3.671 -9.951 1.00 31.54 C ATOM 550 C ARG B 17 4.214 -2.963 -11.229 1.00 14.41 C ATOM 551 O ARG B 17 5.362 -3.084 -11.655 1.00 5.51 O ATOM 552 CB ARG B 17 4.898 -4.573 -9.442 1.00 64.03 C ATOM 553 CG ARG B 17 5.278 -5.681 -10.412 1.00 42.45 C ATOM 554 CD ARG B 17 6.024 -6.805 -9.711 1.00 0.44 C ATOM 555 NE ARG B 17 5.219 -7.424 -8.661 1.00 42.43 N ATOM 556 CZ ARG B 17 5.621 -8.469 -7.948 1.00 10.45 C ATOM 557 NH1 ARG B 17 6.811 -9.009 -8.168 1.00 11.02 N ATOM 558 NH2 ARG B 17 4.831 -8.977 -7.009 1.00 53.33 N ATOM 0 H ARG B 17 2.726 -5.447 -10.338 1.00 40.42 H new ATOM 0 HA ARG B 17 3.551 -2.917 -9.196 1.00 31.54 H new ATOM 0 HB2 ARG B 17 5.778 -3.962 -9.239 1.00 64.03 H new ATOM 0 HB3 ARG B 17 4.594 -5.019 -8.495 1.00 64.03 H new ATOM 0 HG2 ARG B 17 4.379 -6.078 -10.882 1.00 42.45 H new ATOM 0 HG3 ARG B 17 5.900 -5.271 -11.208 1.00 42.45 H new ATOM 0 HD2 ARG B 17 6.310 -7.561 -10.442 1.00 0.44 H new ATOM 0 HD3 ARG B 17 6.945 -6.414 -9.279 1.00 0.44 H new ATOM 0 HE ARG B 17 4.298 -7.032 -8.465 1.00 42.43 H new ATOM 0 HH11 ARG B 17 7.422 -8.622 -8.887 1.00 11.02 H new ATOM 0 HH12 ARG B 17 7.116 -9.812 -7.618 1.00 11.02 H new ATOM 0 HH21 ARG B 17 3.915 -8.564 -6.835 1.00 53.33 H new ATOM 0 HH22 ARG B 17 5.141 -9.780 -6.462 1.00 53.33 H new ATOM 572 N LEU B 18 3.291 -2.222 -11.835 1.00 63.45 N ATOM 573 CA LEU B 18 3.585 -1.494 -13.065 1.00 31.13 C ATOM 574 C LEU B 18 3.417 0.009 -12.861 1.00 31.34 C ATOM 575 O LEU B 18 3.905 0.812 -13.656 1.00 72.21 O ATOM 576 CB LEU B 18 2.669 -1.972 -14.194 1.00 61.30 C ATOM 577 CG LEU B 18 1.250 -2.367 -13.786 1.00 12.20 C ATOM 578 CD1 LEU B 18 0.515 -1.177 -13.188 1.00 22.54 C ATOM 579 CD2 LEU B 18 0.487 -2.922 -14.980 1.00 23.31 C ATOM 0 H LEU B 18 2.336 -2.110 -11.496 1.00 63.45 H new ATOM 0 HA LEU B 18 4.622 -1.692 -13.337 1.00 31.13 H new ATOM 0 HB2 LEU B 18 2.604 -1.181 -14.941 1.00 61.30 H new ATOM 0 HB3 LEU B 18 3.138 -2.829 -14.677 1.00 61.30 H new ATOM 0 HG LEU B 18 1.315 -3.146 -13.027 1.00 12.20 H new ATOM 0 HD11 LEU B 18 -0.493 -1.478 -12.904 1.00 22.54 H new ATOM 0 HD12 LEU B 18 1.051 -0.824 -12.307 1.00 22.54 H new ATOM 0 HD13 LEU B 18 0.460 -0.375 -13.925 1.00 22.54 H new ATOM 0 HD21 LEU B 18 -0.521 -3.198 -14.671 1.00 23.31 H new ATOM 0 HD22 LEU B 18 0.432 -2.164 -15.761 1.00 23.31 H new ATOM 0 HD23 LEU B 18 1.003 -3.802 -15.364 1.00 23.31 H new ATOM 591 N PHE B 19 2.725 0.381 -11.789 1.00 13.44 N ATOM 592 CA PHE B 19 2.494 1.787 -11.479 1.00 2.14 C ATOM 593 C PHE B 19 3.587 2.329 -10.563 1.00 60.23 C ATOM 594 O PHE B 19 4.304 3.263 -10.922 1.00 44.42 O ATOM 595 CB PHE B 19 1.125 1.967 -10.820 1.00 11.55 C ATOM 596 CG PHE B 19 0.881 3.361 -10.316 1.00 1.20 C ATOM 597 CD1 PHE B 19 0.608 3.590 -8.977 1.00 45.44 C ATOM 598 CD2 PHE B 19 0.924 4.443 -11.181 1.00 21.53 C ATOM 599 CE1 PHE B 19 0.384 4.872 -8.509 1.00 63.20 C ATOM 600 CE2 PHE B 19 0.701 5.726 -10.720 1.00 30.10 C ATOM 601 CZ PHE B 19 0.430 5.941 -9.382 1.00 32.34 C ATOM 0 H PHE B 19 2.315 -0.271 -11.121 1.00 13.44 H new ATOM 0 HA PHE B 19 2.517 2.348 -12.413 1.00 2.14 H new ATOM 0 HB2 PHE B 19 0.348 1.708 -11.539 1.00 11.55 H new ATOM 0 HB3 PHE B 19 1.036 1.268 -9.989 1.00 11.55 H new ATOM 0 HD1 PHE B 19 0.570 2.757 -8.290 1.00 45.44 H new ATOM 0 HD2 PHE B 19 1.134 4.281 -12.228 1.00 21.53 H new ATOM 0 HE1 PHE B 19 0.173 5.037 -7.463 1.00 63.20 H new ATOM 0 HE2 PHE B 19 0.738 6.560 -11.405 1.00 30.10 H new ATOM 0 HZ PHE B 19 0.255 6.943 -9.020 1.00 32.34 H new ATOM 611 N ARG B 20 3.708 1.736 -9.381 1.00 3.42 N ATOM 612 CA ARG B 20 4.712 2.159 -8.412 1.00 40.23 C ATOM 613 C ARG B 20 6.110 1.744 -8.861 1.00 72.35 C ATOM 614 O ARG B 20 7.112 2.206 -8.314 1.00 73.21 O ATOM 615 CB ARG B 20 4.409 1.564 -7.036 1.00 20.34 C ATOM 616 CG ARG B 20 4.624 0.060 -6.964 1.00 34.15 C ATOM 617 CD ARG B 20 3.579 -0.609 -6.083 1.00 65.52 C ATOM 618 NE ARG B 20 4.037 -1.901 -5.579 1.00 61.20 N ATOM 619 CZ ARG B 20 4.920 -2.036 -4.595 1.00 0.54 C ATOM 620 NH1 ARG B 20 5.437 -0.962 -4.013 1.00 30.54 N ATOM 621 NH2 ARG B 20 5.285 -3.246 -4.192 1.00 3.22 N ATOM 0 H ARG B 20 3.123 0.960 -9.070 1.00 3.42 H new ATOM 0 HA ARG B 20 4.678 3.246 -8.344 1.00 40.23 H new ATOM 0 HB2 ARG B 20 5.041 2.049 -6.292 1.00 20.34 H new ATOM 0 HB3 ARG B 20 3.376 1.788 -6.772 1.00 20.34 H new ATOM 0 HG2 ARG B 20 4.581 -0.364 -7.967 1.00 34.15 H new ATOM 0 HG3 ARG B 20 5.620 -0.148 -6.572 1.00 34.15 H new ATOM 0 HD2 ARG B 20 3.340 0.044 -5.244 1.00 65.52 H new ATOM 0 HD3 ARG B 20 2.659 -0.747 -6.652 1.00 65.52 H new ATOM 0 HE ARG B 20 3.658 -2.746 -6.006 1.00 61.20 H new ATOM 0 HH11 ARG B 20 5.157 -0.031 -4.321 1.00 30.54 H new ATOM 0 HH12 ARG B 20 6.115 -1.067 -3.258 1.00 30.54 H new ATOM 0 HH21 ARG B 20 4.888 -4.073 -4.637 1.00 3.22 H new ATOM 0 HH22 ARG B 20 5.963 -3.349 -3.437 1.00 3.22 H new ATOM 635 N ARG B 21 6.169 0.870 -9.861 1.00 1.14 N ATOM 636 CA ARG B 21 7.444 0.390 -10.381 1.00 74.14 C ATOM 637 C ARG B 21 8.318 1.556 -10.834 1.00 23.03 C ATOM 638 O ARG B 21 9.371 1.816 -10.254 1.00 41.30 O ATOM 639 CB ARG B 21 7.213 -0.570 -11.549 1.00 35.22 C ATOM 640 CG ARG B 21 8.182 -1.741 -11.575 1.00 75.44 C ATOM 641 CD ARG B 21 8.028 -2.618 -10.344 1.00 25.42 C ATOM 642 NE ARG B 21 8.400 -4.006 -10.610 1.00 72.44 N ATOM 643 CZ ARG B 21 9.649 -4.404 -10.825 1.00 71.12 C ATOM 644 NH1 ARG B 21 10.641 -3.526 -10.805 1.00 54.52 N ATOM 645 NH2 ARG B 21 9.907 -5.684 -11.061 1.00 41.11 N ATOM 0 H ARG B 21 5.350 0.480 -10.327 1.00 1.14 H new ATOM 0 HA ARG B 21 7.959 -0.140 -9.580 1.00 74.14 H new ATOM 0 HB2 ARG B 21 6.194 -0.954 -11.497 1.00 35.22 H new ATOM 0 HB3 ARG B 21 7.298 -0.018 -12.485 1.00 35.22 H new ATOM 0 HG2 ARG B 21 8.010 -2.337 -12.471 1.00 75.44 H new ATOM 0 HG3 ARG B 21 9.204 -1.367 -11.631 1.00 75.44 H new ATOM 0 HD2 ARG B 21 8.648 -2.224 -9.539 1.00 25.42 H new ATOM 0 HD3 ARG B 21 6.995 -2.579 -9.998 1.00 25.42 H new ATOM 0 HE ARG B 21 7.660 -4.708 -10.632 1.00 72.44 H new ATOM 0 HH11 ARG B 21 10.447 -2.541 -10.624 1.00 54.52 H new ATOM 0 HH12 ARG B 21 11.599 -3.835 -10.970 1.00 54.52 H new ATOM 0 HH21 ARG B 21 9.146 -6.363 -11.077 1.00 41.11 H new ATOM 0 HH22 ARG B 21 10.866 -5.989 -11.226 1.00 41.11 H new ATOM 659 N ASN B 22 7.874 2.254 -11.874 1.00 64.44 N ATOM 660 CA ASN B 22 8.618 3.391 -12.406 1.00 14.03 C ATOM 661 C ASN B 22 7.769 4.658 -12.373 1.00 43.25 C ATOM 662 O ASN B 22 8.296 5.770 -12.333 1.00 25.12 O ATOM 663 CB ASN B 22 9.073 3.104 -13.838 1.00 51.54 C ATOM 664 CG ASN B 22 10.378 2.336 -13.887 1.00 60.43 C ATOM 665 OD1 ASN B 22 10.393 1.131 -14.140 1.00 64.14 O ATOM 666 ND2 ASN B 22 11.484 3.030 -13.645 1.00 41.12 N ATOM 0 H ASN B 22 7.003 2.053 -12.365 1.00 64.44 H new ATOM 0 HA ASN B 22 9.496 3.546 -11.778 1.00 14.03 H new ATOM 0 HB2 ASN B 22 8.300 2.535 -14.355 1.00 51.54 H new ATOM 0 HB3 ASN B 22 9.188 4.045 -14.375 1.00 51.54 H new ATOM 0 HD21 ASN B 22 12.392 2.566 -13.665 1.00 41.12 H new ATOM 0 HD22 ASN B 22 11.426 4.027 -13.440 1.00 41.12 H new ATOM 673 N PHE B 23 6.452 4.482 -12.390 1.00 11.12 N ATOM 674 CA PHE B 23 5.530 5.611 -12.363 1.00 0.54 C ATOM 675 C PHE B 23 5.184 5.997 -10.927 1.00 41.22 C ATOM 676 O PHE B 23 4.337 6.856 -10.690 1.00 52.43 O ATOM 677 CB PHE B 23 4.252 5.272 -13.133 1.00 51.12 C ATOM 678 CG PHE B 23 4.509 4.659 -14.479 1.00 33.24 C ATOM 679 CD1 PHE B 23 3.918 3.456 -14.832 1.00 41.21 C ATOM 680 CD2 PHE B 23 5.342 5.285 -15.392 1.00 75.43 C ATOM 681 CE1 PHE B 23 4.152 2.889 -16.071 1.00 0.55 C ATOM 682 CE2 PHE B 23 5.579 4.722 -16.633 1.00 52.43 C ATOM 683 CZ PHE B 23 4.985 3.523 -16.971 1.00 33.32 C ATOM 0 H PHE B 23 5.999 3.568 -12.422 1.00 11.12 H new ATOM 0 HA PHE B 23 6.020 6.459 -12.841 1.00 0.54 H new ATOM 0 HB2 PHE B 23 3.650 4.585 -12.538 1.00 51.12 H new ATOM 0 HB3 PHE B 23 3.664 6.180 -13.263 1.00 51.12 H new ATOM 0 HD1 PHE B 23 3.267 2.955 -14.131 1.00 41.21 H new ATOM 0 HD2 PHE B 23 5.811 6.222 -15.132 1.00 75.43 H new ATOM 0 HE1 PHE B 23 3.684 1.952 -16.334 1.00 0.55 H new ATOM 0 HE2 PHE B 23 6.229 5.220 -17.337 1.00 52.43 H new ATOM 0 HZ PHE B 23 5.172 3.081 -17.939 1.00 33.32 H new ATOM 693 N GLY B 24 5.848 5.354 -9.971 1.00 24.32 N ATOM 694 CA GLY B 24 5.597 5.641 -8.571 1.00 62.12 C ATOM 695 C GLY B 24 6.398 6.827 -8.071 1.00 52.12 C ATOM 696 O GLY B 24 6.140 7.346 -6.985 1.00 1.02 O ATOM 0 H GLY B 24 6.555 4.639 -10.142 1.00 24.32 H new ATOM 0 HA2 GLY B 24 4.534 5.838 -8.428 1.00 62.12 H new ATOM 0 HA3 GLY B 24 5.842 4.763 -7.973 1.00 62.12 H new ATOM 700 N TYR B 25 7.374 7.256 -8.863 1.00 51.21 N ATOM 701 CA TYR B 25 8.219 8.386 -8.492 1.00 70.40 C ATOM 702 C TYR B 25 7.376 9.624 -8.203 1.00 72.14 C ATOM 703 O TYR B 25 7.784 10.506 -7.446 1.00 22.32 O ATOM 704 CB TYR B 25 9.221 8.686 -9.608 1.00 45.43 C ATOM 705 CG TYR B 25 10.609 8.152 -9.334 1.00 23.24 C ATOM 706 CD1 TYR B 25 11.490 8.840 -8.508 1.00 24.01 C ATOM 707 CD2 TYR B 25 11.040 6.960 -9.902 1.00 4.31 C ATOM 708 CE1 TYR B 25 12.760 8.356 -8.256 1.00 33.04 C ATOM 709 CE2 TYR B 25 12.307 6.467 -9.654 1.00 71.54 C ATOM 710 CZ TYR B 25 13.163 7.169 -8.831 1.00 11.01 C ATOM 711 OH TYR B 25 14.425 6.683 -8.583 1.00 65.21 O ATOM 0 H TYR B 25 7.600 6.839 -9.766 1.00 51.21 H new ATOM 0 HA TYR B 25 8.763 8.120 -7.586 1.00 70.40 H new ATOM 0 HB2 TYR B 25 8.853 8.257 -10.540 1.00 45.43 H new ATOM 0 HB3 TYR B 25 9.278 9.765 -9.754 1.00 45.43 H new ATOM 0 HD1 TYR B 25 11.177 9.769 -8.055 1.00 24.01 H new ATOM 0 HD2 TYR B 25 10.373 6.409 -10.549 1.00 4.31 H new ATOM 0 HE1 TYR B 25 13.433 8.904 -7.613 1.00 33.04 H new ATOM 0 HE2 TYR B 25 12.625 5.537 -10.102 1.00 71.54 H new ATOM 0 HH TYR B 25 14.550 5.838 -9.063 1.00 65.21 H new ATOM 721 N THR B 26 6.195 9.683 -8.812 1.00 43.33 N ATOM 722 CA THR B 26 5.294 10.812 -8.621 1.00 55.44 C ATOM 723 C THR B 26 5.004 11.042 -7.143 1.00 44.01 C ATOM 724 O THR B 26 4.821 12.179 -6.704 1.00 60.42 O ATOM 725 CB THR B 26 3.962 10.600 -9.367 1.00 42.42 C ATOM 726 OG1 THR B 26 3.237 11.833 -9.435 1.00 74.23 O ATOM 727 CG2 THR B 26 3.116 9.546 -8.671 1.00 35.44 C ATOM 0 H THR B 26 5.841 8.962 -9.441 1.00 43.33 H new ATOM 0 HA THR B 26 5.796 11.689 -9.030 1.00 55.44 H new ATOM 0 HB THR B 26 4.186 10.255 -10.377 1.00 42.42 H new ATOM 0 HG1 THR B 26 2.275 11.647 -9.434 1.00 74.23 H new ATOM 0 HG21 THR B 26 2.181 9.413 -9.215 1.00 35.44 H new ATOM 0 HG22 THR B 26 3.659 8.601 -8.647 1.00 35.44 H new ATOM 0 HG23 THR B 26 2.901 9.867 -7.652 1.00 35.44 H new ATOM 735 N LEU B 27 4.965 9.956 -6.377 1.00 52.35 N ATOM 736 CA LEU B 27 4.698 10.040 -4.946 1.00 3.15 C ATOM 737 C LEU B 27 5.950 9.713 -4.139 1.00 44.25 C ATOM 738 O LEU B 27 6.113 10.179 -3.010 1.00 21.32 O ATOM 739 CB LEU B 27 3.566 9.085 -4.562 1.00 3.31 C ATOM 740 CG LEU B 27 3.957 7.617 -4.386 1.00 41.55 C ATOM 741 CD1 LEU B 27 4.226 7.309 -2.921 1.00 33.44 C ATOM 742 CD2 LEU B 27 2.869 6.706 -4.934 1.00 33.12 C ATOM 0 H LEU B 27 5.115 9.008 -6.723 1.00 52.35 H new ATOM 0 HA LEU B 27 4.397 11.062 -4.716 1.00 3.15 H new ATOM 0 HB2 LEU B 27 3.122 9.436 -3.631 1.00 3.31 H new ATOM 0 HB3 LEU B 27 2.792 9.145 -5.327 1.00 3.31 H new ATOM 0 HG LEU B 27 4.873 7.434 -4.949 1.00 41.55 H new ATOM 0 HD11 LEU B 27 4.503 6.260 -2.815 1.00 33.44 H new ATOM 0 HD12 LEU B 27 5.040 7.938 -2.561 1.00 33.44 H new ATOM 0 HD13 LEU B 27 3.328 7.508 -2.336 1.00 33.44 H new ATOM 0 HD21 LEU B 27 3.164 5.665 -4.800 1.00 33.12 H new ATOM 0 HD22 LEU B 27 1.937 6.890 -4.400 1.00 33.12 H new ATOM 0 HD23 LEU B 27 2.725 6.909 -5.995 1.00 33.12 H new