USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 353 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 15 LYS NZ :NH3+ -166:sc= -0.0376 (180deg=-0.298) USER MOD Single : A 21 HIS : no HE2:sc= -9.73! C(o=-9.7!,f=-4.3!) USER MOD Single : A 24 ASN : amide:sc= -0.465 K(o=-0.46,f=-11!) USER MOD Single : A 32 HIS : no HE2:sc= -2.83! C(o=-2.8!,f=-11!) USER MOD Single : A 33 ASN : amide:sc= 2.31 K(o=2.3,f=-0.35) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -168:sc= -0.0183 (180deg=-0.189) USER MOD Single : A 36 THR OG1 : rot 73:sc= 1.12 USER MOD Single : A 37 THR OG1 : rot 163:sc= 0.93 USER MOD Single : A 38 THR OG1 : rot 25:sc= 0.345 USER MOD Single : A 45 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0156) USER MOD Single : B 112 GLN : amide:sc= -1.04 K(o=-1,f=-0.054) USER MOD Single : B 117 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 -12.133 -7.084 -0.817 1.00 15.00 N ATOM 2 CA PHE A 12 -13.024 -5.910 -0.978 1.00 15.00 C ATOM 3 C PHE A 12 -12.209 -4.640 -1.218 1.00 15.00 C ATOM 4 O PHE A 12 -12.735 -3.530 -1.154 1.00 15.00 O ATOM 5 CB PHE A 12 -13.934 -5.744 0.252 1.00 15.00 C ATOM 6 CG PHE A 12 -13.237 -5.302 1.515 1.00 15.00 C ATOM 7 CD1 PHE A 12 -12.456 -6.182 2.243 1.00 15.00 C ATOM 8 CD2 PHE A 12 -13.387 -4.005 1.980 1.00 15.00 C ATOM 9 CE1 PHE A 12 -11.835 -5.778 3.411 1.00 15.00 C ATOM 10 CE2 PHE A 12 -12.768 -3.595 3.145 1.00 15.00 C ATOM 11 CZ PHE A 12 -11.992 -4.483 3.863 1.00 15.00 C ATOM 0 HA PHE A 12 -13.655 -6.081 -1.850 1.00 15.00 H new ATOM 0 HB2 PHE A 12 -14.712 -5.019 0.013 1.00 15.00 H new ATOM 0 HB3 PHE A 12 -14.433 -6.694 0.445 1.00 15.00 H new ATOM 0 HD1 PHE A 12 -12.330 -7.197 1.895 1.00 15.00 H new ATOM 0 HD2 PHE A 12 -13.995 -3.306 1.425 1.00 15.00 H new ATOM 0 HE1 PHE A 12 -11.228 -6.475 3.969 1.00 15.00 H new ATOM 0 HE2 PHE A 12 -12.891 -2.580 3.494 1.00 15.00 H new ATOM 0 HZ PHE A 12 -11.509 -4.166 4.775 1.00 15.00 H new ATOM 21 N LEU A 13 -10.923 -4.805 -1.505 1.00 15.00 N ATOM 22 CA LEU A 13 -10.063 -3.685 -1.867 1.00 15.00 C ATOM 23 C LEU A 13 -9.805 -3.691 -3.366 1.00 15.00 C ATOM 24 O LEU A 13 -9.857 -4.746 -4.002 1.00 15.00 O ATOM 25 CB LEU A 13 -8.727 -3.749 -1.115 1.00 15.00 C ATOM 26 CG LEU A 13 -8.708 -3.074 0.257 1.00 15.00 C ATOM 27 CD1 LEU A 13 -9.557 -3.837 1.257 1.00 15.00 C ATOM 28 CD2 LEU A 13 -7.280 -2.941 0.761 1.00 15.00 C ATOM 0 H LEU A 13 -10.451 -5.709 -1.494 1.00 15.00 H new ATOM 0 HA LEU A 13 -10.573 -2.763 -1.587 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -8.451 -4.796 -0.989 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.958 -3.290 -1.737 1.00 15.00 H new ATOM 0 HG LEU A 13 -9.136 -2.077 0.148 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -9.523 -3.333 2.223 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -10.587 -3.877 0.904 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -9.171 -4.851 1.364 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -7.283 -2.459 1.739 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -6.830 -3.930 0.846 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -6.702 -2.338 0.061 1.00 15.00 H new ATOM 40 N PRO A 14 -9.520 -2.514 -3.948 1.00 15.00 N ATOM 41 CA PRO A 14 -9.175 -2.365 -5.361 1.00 15.00 C ATOM 42 C PRO A 14 -8.114 -3.293 -5.863 1.00 15.00 C ATOM 43 O PRO A 14 -7.202 -3.724 -5.157 1.00 15.00 O ATOM 44 CB PRO A 14 -8.683 -0.957 -5.457 1.00 15.00 C ATOM 45 CG PRO A 14 -9.553 -0.276 -4.521 1.00 15.00 C ATOM 46 CD PRO A 14 -9.557 -1.177 -3.312 1.00 15.00 C ATOM 0 HA PRO A 14 -10.044 -2.603 -5.975 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.633 -0.871 -5.177 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.777 -0.559 -6.467 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.178 0.718 -4.278 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.556 -0.148 -4.928 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.695 -1.004 -2.667 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.447 -1.038 -2.698 1.00 15.00 H new ATOM 54 N LYS A 15 -8.272 -3.547 -7.120 1.00 15.00 N ATOM 55 CA LYS A 15 -7.485 -4.546 -7.835 1.00 15.00 C ATOM 56 C LYS A 15 -6.013 -4.160 -7.858 1.00 15.00 C ATOM 57 O LYS A 15 -5.650 -3.106 -8.371 1.00 15.00 O ATOM 58 CB LYS A 15 -8.001 -4.714 -9.268 1.00 15.00 C ATOM 59 CG LYS A 15 -7.161 -5.667 -10.110 1.00 15.00 C ATOM 60 CD LYS A 15 -7.711 -5.808 -11.522 1.00 15.00 C ATOM 61 CE LYS A 15 -9.053 -6.524 -11.540 1.00 15.00 C ATOM 62 NZ LYS A 15 -8.940 -7.924 -11.053 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.957 -3.069 -7.705 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.589 -5.495 -7.308 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -9.027 -5.079 -9.235 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -8.025 -3.738 -9.753 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -6.134 -5.304 -10.154 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -7.133 -6.646 -9.632 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -7.821 -4.820 -11.969 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -6.998 -6.358 -12.136 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -9.764 -5.979 -10.918 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -9.451 -6.523 -12.555 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -9.805 -8.448 -11.298 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -8.120 -8.382 -11.499 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -8.817 -7.923 -10.020 1.00 15.00 H new ATOM 76 N GLY A 16 -5.176 -5.019 -7.296 1.00 15.00 N ATOM 77 CA GLY A 16 -3.749 -4.777 -7.276 1.00 15.00 C ATOM 78 C GLY A 16 -3.312 -4.039 -6.032 1.00 15.00 C ATOM 79 O GLY A 16 -2.131 -3.755 -5.857 1.00 15.00 O ATOM 0 H GLY A 16 -5.465 -5.889 -6.849 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -3.220 -5.728 -7.337 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.468 -4.199 -8.157 1.00 15.00 H new ATOM 83 N TRP A 17 -4.260 -3.729 -5.160 1.00 15.00 N ATOM 84 CA TRP A 17 -3.941 -3.062 -3.911 1.00 15.00 C ATOM 85 C TRP A 17 -3.655 -4.080 -2.820 1.00 15.00 C ATOM 86 O TRP A 17 -4.529 -4.847 -2.416 1.00 15.00 O ATOM 87 CB TRP A 17 -5.067 -2.123 -3.487 1.00 15.00 C ATOM 88 CG TRP A 17 -5.099 -0.848 -4.269 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.513 -0.679 -5.562 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.698 0.448 -3.806 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.412 0.642 -5.919 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.906 1.351 -4.863 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.187 0.931 -2.598 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.620 2.710 -4.751 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.902 2.280 -2.490 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.120 3.155 -3.560 1.00 15.00 C ATOM 0 H TRP A 17 -5.251 -3.928 -5.295 1.00 15.00 H new ATOM 0 HA TRP A 17 -3.044 -2.463 -4.069 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -6.022 -2.636 -3.602 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.957 -1.889 -2.428 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.867 -1.469 -6.207 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.672 1.033 -6.825 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -4.018 0.264 -1.766 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.787 3.387 -5.576 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.504 2.665 -1.563 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -3.888 4.203 -3.442 1.00 15.00 H new ATOM 107 N GLU A 18 -2.414 -4.083 -2.363 1.00 15.00 N ATOM 108 CA GLU A 18 -1.961 -5.017 -1.351 1.00 15.00 C ATOM 109 C GLU A 18 -1.856 -4.365 0.009 1.00 15.00 C ATOM 110 O GLU A 18 -1.555 -3.182 0.133 1.00 15.00 O ATOM 111 CB GLU A 18 -0.596 -5.584 -1.700 1.00 15.00 C ATOM 112 CG GLU A 18 -0.633 -6.986 -2.275 1.00 15.00 C ATOM 113 CD GLU A 18 0.667 -7.731 -2.057 1.00 15.00 C ATOM 114 OE1 GLU A 18 1.732 -7.079 -1.978 1.00 15.00 O ATOM 115 OE2 GLU A 18 0.628 -8.974 -1.960 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.693 -3.437 -2.685 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.705 -5.813 -1.319 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.113 -4.922 -2.418 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.023 -5.588 -0.803 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.450 -7.543 -1.816 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.844 -6.933 -3.343 1.00 15.00 H new ATOM 122 N VAL A 19 -2.064 -5.177 1.014 1.00 15.00 N ATOM 123 CA VAL A 19 -1.878 -4.780 2.401 1.00 15.00 C ATOM 124 C VAL A 19 -0.806 -5.657 3.025 1.00 15.00 C ATOM 125 O VAL A 19 -1.058 -6.823 3.332 1.00 15.00 O ATOM 126 CB VAL A 19 -3.167 -4.929 3.234 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.004 -4.274 4.600 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.364 -4.357 2.489 1.00 15.00 C ATOM 0 H VAL A 19 -2.370 -6.143 0.899 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.591 -3.728 2.404 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.351 -5.992 3.391 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.925 -4.391 5.172 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.182 -4.749 5.135 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.789 -3.213 4.472 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.261 -4.474 3.097 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.196 -3.299 2.289 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.493 -4.888 1.546 1.00 15.00 H new ATOM 138 N ARG A 20 0.391 -5.121 3.181 1.00 15.00 N ATOM 139 CA ARG A 20 1.483 -5.897 3.741 1.00 15.00 C ATOM 140 C ARG A 20 2.087 -5.163 4.926 1.00 15.00 C ATOM 141 O ARG A 20 2.160 -3.944 4.928 1.00 15.00 O ATOM 142 CB ARG A 20 2.549 -6.151 2.675 1.00 15.00 C ATOM 143 CG ARG A 20 3.483 -7.297 3.025 1.00 15.00 C ATOM 144 CD ARG A 20 4.558 -7.473 1.975 1.00 15.00 C ATOM 145 NE ARG A 20 3.991 -7.671 0.635 1.00 15.00 N ATOM 146 CZ ARG A 20 4.466 -8.534 -0.267 1.00 15.00 C ATOM 147 NH1 ARG A 20 5.542 -9.269 -0.007 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 3.858 -8.657 -1.440 1.00 15.00 N ATOM 0 H ARG A 20 0.631 -4.162 2.931 1.00 15.00 H new ATOM 0 HA ARG A 20 1.096 -6.857 4.083 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.060 -6.366 1.725 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.135 -5.243 2.533 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.946 -7.108 3.994 1.00 15.00 H new ATOM 0 HG3 ARG A 20 2.910 -8.219 3.120 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.206 -6.596 1.969 1.00 15.00 H new ATOM 0 HD3 ARG A 20 5.182 -8.328 2.235 1.00 15.00 H new ATOM 0 HE ARG A 20 3.179 -7.111 0.375 1.00 15.00 H new ATOM 0 HH11 ARG A 20 6.017 -9.178 0.891 1.00 15.00 H new ATOM 0 HH12 ARG A 20 5.893 -9.924 -0.706 1.00 15.00 H new ATOM 0 HH21 ARG A 20 3.033 -8.094 -1.648 1.00 15.00 H new ATOM 0 HH22 ARG A 20 4.216 -9.314 -2.133 1.00 15.00 H new ATOM 162 N HIS A 21 2.551 -5.907 5.910 1.00 15.00 N ATOM 163 CA HIS A 21 3.110 -5.313 7.122 1.00 15.00 C ATOM 164 C HIS A 21 4.627 -5.254 6.995 1.00 15.00 C ATOM 165 O HIS A 21 5.283 -6.284 6.844 1.00 15.00 O ATOM 166 CB HIS A 21 2.749 -6.145 8.360 1.00 15.00 C ATOM 167 CG HIS A 21 1.746 -5.555 9.335 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.260 -6.303 10.383 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.151 -4.323 9.469 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.433 -5.579 11.105 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.346 -4.384 10.578 1.00 15.00 N ATOM 0 H HIS A 21 2.555 -6.927 5.900 1.00 15.00 H new ATOM 0 HA HIS A 21 2.694 -4.312 7.239 1.00 15.00 H new ATOM 0 HB2 HIS A 21 2.361 -7.105 8.018 1.00 15.00 H new ATOM 0 HB3 HIS A 21 3.669 -6.350 8.907 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.505 -7.275 10.572 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.291 -3.469 8.823 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.089 -5.915 11.989 1.00 15.00 H new ATOM 180 N ALA A 22 5.177 -4.055 7.036 1.00 15.00 N ATOM 181 CA ALA A 22 6.618 -3.874 7.027 1.00 15.00 C ATOM 182 C ALA A 22 7.187 -4.303 8.377 1.00 15.00 C ATOM 183 O ALA A 22 6.444 -4.383 9.355 1.00 15.00 O ATOM 184 CB ALA A 22 6.961 -2.422 6.722 1.00 15.00 C ATOM 0 H ALA A 22 4.644 -3.186 7.076 1.00 15.00 H new ATOM 0 HA ALA A 22 7.063 -4.493 6.248 1.00 15.00 H new ATOM 0 HB1 ALA A 22 8.044 -2.297 6.718 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.561 -2.151 5.745 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.524 -1.777 7.485 1.00 15.00 H new ATOM 190 N PRO A 23 8.499 -4.592 8.461 1.00 15.00 N ATOM 191 CA PRO A 23 9.135 -5.058 9.706 1.00 15.00 C ATOM 192 C PRO A 23 9.008 -4.061 10.865 1.00 15.00 C ATOM 193 O PRO A 23 9.348 -4.376 12.004 1.00 15.00 O ATOM 194 CB PRO A 23 10.605 -5.247 9.321 1.00 15.00 C ATOM 195 CG PRO A 23 10.601 -5.378 7.837 1.00 15.00 C ATOM 196 CD PRO A 23 9.469 -4.520 7.352 1.00 15.00 C ATOM 0 HA PRO A 23 8.655 -5.965 10.073 1.00 15.00 H new ATOM 0 HB2 PRO A 23 11.209 -4.398 9.641 1.00 15.00 H new ATOM 0 HB3 PRO A 23 11.026 -6.134 9.794 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.550 -5.049 7.413 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.461 -6.416 7.537 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.791 -3.496 7.163 1.00 15.00 H new ATOM 0 HD3 PRO A 23 9.046 -4.898 6.421 1.00 15.00 H new ATOM 204 N ASN A 24 8.554 -2.849 10.565 1.00 15.00 N ATOM 205 CA ASN A 24 8.319 -1.839 11.587 1.00 15.00 C ATOM 206 C ASN A 24 6.982 -2.091 12.269 1.00 15.00 C ATOM 207 O ASN A 24 6.667 -1.495 13.300 1.00 15.00 O ATOM 208 CB ASN A 24 8.377 -0.420 11.002 1.00 15.00 C ATOM 209 CG ASN A 24 7.514 -0.234 9.765 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.488 -0.890 9.594 1.00 15.00 O ATOM 211 ND2 ASN A 24 7.931 0.669 8.891 1.00 15.00 N ATOM 0 H ASN A 24 8.341 -2.542 9.616 1.00 15.00 H new ATOM 0 HA ASN A 24 9.114 -1.915 12.329 1.00 15.00 H new ATOM 0 HB2 ASN A 24 8.061 0.291 11.765 1.00 15.00 H new ATOM 0 HB3 ASN A 24 9.411 -0.181 10.752 1.00 15.00 H new ATOM 0 HD21 ASN A 24 7.395 0.840 8.040 1.00 15.00 H new ATOM 0 HD22 ASN A 24 8.788 1.193 9.069 1.00 15.00 H new ATOM 218 N GLY A 25 6.186 -2.962 11.660 1.00 15.00 N ATOM 219 CA GLY A 25 4.917 -3.328 12.233 1.00 15.00 C ATOM 220 C GLY A 25 3.745 -2.605 11.595 1.00 15.00 C ATOM 221 O GLY A 25 2.620 -2.681 12.088 1.00 15.00 O ATOM 0 H GLY A 25 6.404 -3.420 10.775 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.774 -4.403 12.127 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.932 -3.112 13.301 1.00 15.00 H new ATOM 225 N ARG A 26 3.999 -1.912 10.495 1.00 15.00 N ATOM 226 CA ARG A 26 2.961 -1.147 9.814 1.00 15.00 C ATOM 227 C ARG A 26 2.609 -1.767 8.465 1.00 15.00 C ATOM 228 O ARG A 26 3.486 -2.200 7.729 1.00 15.00 O ATOM 229 CB ARG A 26 3.433 0.298 9.595 1.00 15.00 C ATOM 230 CG ARG A 26 3.510 1.132 10.866 1.00 15.00 C ATOM 231 CD ARG A 26 2.144 1.290 11.522 1.00 15.00 C ATOM 232 NE ARG A 26 1.151 1.872 10.615 1.00 15.00 N ATOM 233 CZ ARG A 26 0.159 2.674 11.008 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.072 3.067 12.276 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -0.729 3.103 10.123 1.00 15.00 N ATOM 0 H ARG A 26 4.917 -1.863 10.053 1.00 15.00 H new ATOM 0 HA ARG A 26 2.072 -1.158 10.445 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.417 0.279 9.127 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.756 0.787 8.894 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.198 0.662 11.568 1.00 15.00 H new ATOM 0 HG3 ARG A 26 3.917 2.116 10.631 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.793 0.316 11.863 1.00 15.00 H new ATOM 0 HD3 ARG A 26 2.239 1.922 12.405 1.00 15.00 H new ATOM 0 HE ARG A 26 1.222 1.651 9.622 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.766 2.755 12.955 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -0.689 3.680 12.569 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -0.653 2.820 9.146 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -1.489 3.716 10.419 1.00 15.00 H new ATOM 249 N PRO A 27 1.316 -1.773 8.109 1.00 15.00 N ATOM 250 CA PRO A 27 0.865 -2.205 6.793 1.00 15.00 C ATOM 251 C PRO A 27 0.848 -1.060 5.798 1.00 15.00 C ATOM 252 O PRO A 27 0.135 -0.070 5.954 1.00 15.00 O ATOM 253 CB PRO A 27 -0.581 -2.633 7.053 1.00 15.00 C ATOM 254 CG PRO A 27 -1.025 -1.719 8.142 1.00 15.00 C ATOM 255 CD PRO A 27 0.188 -1.526 9.011 1.00 15.00 C ATOM 0 HA PRO A 27 1.512 -2.977 6.375 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.198 -2.524 6.161 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -0.642 -3.678 7.357 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.377 -0.769 7.740 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -1.850 -2.151 8.708 1.00 15.00 H new ATOM 0 HD2 PRO A 27 0.224 -0.519 9.428 1.00 15.00 H new ATOM 0 HD3 PRO A 27 0.191 -2.220 9.852 1.00 15.00 H new ATOM 263 N PHE A 28 1.696 -1.192 4.806 1.00 15.00 N ATOM 264 CA PHE A 28 1.769 -0.244 3.729 1.00 15.00 C ATOM 265 C PHE A 28 1.002 -0.804 2.541 1.00 15.00 C ATOM 266 O PHE A 28 1.250 -1.927 2.090 1.00 15.00 O ATOM 267 CB PHE A 28 3.241 0.082 3.389 1.00 15.00 C ATOM 268 CG PHE A 28 4.098 -1.099 2.984 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.223 -2.209 3.807 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.786 -1.098 1.778 1.00 15.00 C ATOM 271 CE1 PHE A 28 5.007 -3.286 3.439 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.571 -2.175 1.408 1.00 15.00 C ATOM 273 CZ PHE A 28 5.682 -3.269 2.239 1.00 15.00 C ATOM 0 H PHE A 28 2.356 -1.965 4.726 1.00 15.00 H new ATOM 0 HA PHE A 28 1.310 0.701 4.020 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.255 0.812 2.580 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.698 0.559 4.256 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.699 -2.232 4.751 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.707 -0.245 1.120 1.00 15.00 H new ATOM 0 HE1 PHE A 28 5.090 -4.141 4.093 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.098 -2.159 0.466 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.296 -4.109 1.950 1.00 15.00 H new ATOM 283 N PHE A 29 0.044 -0.034 2.071 1.00 15.00 N ATOM 284 CA PHE A 29 -0.844 -0.473 1.016 1.00 15.00 C ATOM 285 C PHE A 29 -0.248 -0.107 -0.327 1.00 15.00 C ATOM 286 O PHE A 29 -0.029 1.071 -0.627 1.00 15.00 O ATOM 287 CB PHE A 29 -2.234 0.156 1.163 1.00 15.00 C ATOM 288 CG PHE A 29 -2.911 -0.133 2.479 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.423 0.391 3.665 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.037 -0.935 2.523 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.043 0.118 4.867 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.662 -1.211 3.725 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.162 -0.685 4.898 1.00 15.00 C ATOM 0 H PHE A 29 -0.141 0.911 2.408 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.958 -1.555 1.086 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.146 1.236 1.043 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.870 -0.204 0.354 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.546 1.021 3.648 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.433 -1.350 1.608 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.651 0.534 5.783 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.541 -1.838 3.745 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.647 -0.902 5.838 1.00 15.00 H new ATOM 303 N ILE A 30 0.034 -1.119 -1.119 1.00 15.00 N ATOM 304 CA ILE A 30 0.695 -0.913 -2.389 1.00 15.00 C ATOM 305 C ILE A 30 -0.274 -1.043 -3.542 1.00 15.00 C ATOM 306 O ILE A 30 -1.061 -1.978 -3.607 1.00 15.00 O ATOM 307 CB ILE A 30 1.831 -1.921 -2.631 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.707 -2.059 -1.401 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.672 -1.465 -3.816 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.691 -3.206 -1.476 1.00 15.00 C ATOM 0 H ILE A 30 -0.184 -2.092 -0.906 1.00 15.00 H new ATOM 0 HA ILE A 30 1.105 0.096 -2.341 1.00 15.00 H new ATOM 0 HB ILE A 30 1.390 -2.894 -2.846 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.257 -1.130 -1.253 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.070 -2.196 -0.527 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.477 -2.180 -3.987 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.045 -1.405 -4.706 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.097 -0.484 -3.605 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.281 -3.240 -0.560 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.148 -4.144 -1.593 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.354 -3.062 -2.329 1.00 15.00 H new ATOM 322 N ASP A 31 -0.176 -0.110 -4.452 1.00 15.00 N ATOM 323 CA ASP A 31 -0.841 -0.218 -5.736 1.00 15.00 C ATOM 324 C ASP A 31 0.101 -0.907 -6.696 1.00 15.00 C ATOM 325 O ASP A 31 1.183 -0.399 -6.997 1.00 15.00 O ATOM 326 CB ASP A 31 -1.248 1.149 -6.286 1.00 15.00 C ATOM 327 CG ASP A 31 -1.454 1.122 -7.789 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.235 0.281 -8.278 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.797 1.918 -8.488 1.00 15.00 O ATOM 0 H ASP A 31 0.364 0.747 -4.330 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.758 -0.794 -5.613 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -2.168 1.475 -5.800 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.480 1.882 -6.039 1.00 15.00 H new ATOM 334 N HIS A 32 -0.290 -2.080 -7.139 1.00 15.00 N ATOM 335 CA HIS A 32 0.568 -2.906 -7.965 1.00 15.00 C ATOM 336 C HIS A 32 0.285 -2.675 -9.446 1.00 15.00 C ATOM 337 O HIS A 32 0.865 -3.339 -10.302 1.00 15.00 O ATOM 338 CB HIS A 32 0.390 -4.385 -7.582 1.00 15.00 C ATOM 339 CG HIS A 32 0.970 -4.723 -6.231 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.719 -5.853 -5.977 1.00 15.00 N ATOM 341 CD2 HIS A 32 0.903 -4.063 -5.047 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.082 -5.861 -4.703 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.598 -4.791 -4.121 1.00 15.00 N ATOM 0 H HIS A 32 -1.203 -2.488 -6.940 1.00 15.00 H new ATOM 0 HA HIS A 32 1.607 -2.627 -7.788 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.672 -4.629 -7.586 1.00 15.00 H new ATOM 0 HB3 HIS A 32 0.863 -5.009 -8.340 1.00 15.00 H new ATOM 0 HD1 HIS A 32 1.956 -6.570 -6.663 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.392 -3.129 -4.868 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.678 -6.623 -4.223 1.00 15.00 H new ATOM 352 N ASN A 33 -0.590 -1.716 -9.742 1.00 15.00 N ATOM 353 CA ASN A 33 -0.908 -1.373 -11.128 1.00 15.00 C ATOM 354 C ASN A 33 0.025 -0.288 -11.645 1.00 15.00 C ATOM 355 O ASN A 33 0.778 -0.499 -12.591 1.00 15.00 O ATOM 356 CB ASN A 33 -2.353 -0.888 -11.270 1.00 15.00 C ATOM 357 CG ASN A 33 -3.362 -1.850 -10.692 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.814 -2.779 -11.365 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.733 -1.620 -9.444 1.00 15.00 N ATOM 0 H ASN A 33 -1.090 -1.164 -9.045 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.779 -2.282 -11.716 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.456 0.077 -10.775 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.574 -0.730 -12.325 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.422 -2.225 -8.997 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.330 -0.838 -8.928 1.00 15.00 H new ATOM 366 N THR A 34 -0.033 0.879 -11.014 1.00 15.00 N ATOM 367 CA THR A 34 0.709 2.042 -11.480 1.00 15.00 C ATOM 368 C THR A 34 1.829 2.396 -10.497 1.00 15.00 C ATOM 369 O THR A 34 2.553 3.377 -10.684 1.00 15.00 O ATOM 370 CB THR A 34 -0.242 3.246 -11.642 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.491 2.800 -12.191 1.00 15.00 O ATOM 372 CG2 THR A 34 0.353 4.309 -12.559 1.00 15.00 C ATOM 0 H THR A 34 -0.589 1.044 -10.175 1.00 15.00 H new ATOM 0 HA THR A 34 1.154 1.802 -12.446 1.00 15.00 H new ATOM 0 HB THR A 34 -0.395 3.687 -10.657 1.00 15.00 H new ATOM 0 HG1 THR A 34 -2.096 3.565 -12.292 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.344 5.142 -12.650 1.00 15.00 H new ATOM 0 HG22 THR A 34 1.293 4.667 -12.139 1.00 15.00 H new ATOM 0 HG23 THR A 34 0.535 3.879 -13.544 1.00 15.00 H new ATOM 380 N LYS A 35 1.956 1.575 -9.458 1.00 15.00 N ATOM 381 CA LYS A 35 2.947 1.767 -8.398 1.00 15.00 C ATOM 382 C LYS A 35 2.627 3.028 -7.599 1.00 15.00 C ATOM 383 O LYS A 35 3.010 4.140 -7.964 1.00 15.00 O ATOM 384 CB LYS A 35 4.382 1.798 -8.962 1.00 15.00 C ATOM 385 CG LYS A 35 5.484 1.640 -7.916 1.00 15.00 C ATOM 386 CD LYS A 35 5.837 2.953 -7.228 1.00 15.00 C ATOM 387 CE LYS A 35 6.436 3.961 -8.202 1.00 15.00 C ATOM 388 NZ LYS A 35 7.706 3.474 -8.809 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.370 0.751 -9.325 1.00 15.00 H new ATOM 0 HA LYS A 35 2.895 0.914 -7.722 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.485 1.003 -9.701 1.00 15.00 H new ATOM 0 HB3 LYS A 35 4.531 2.742 -9.487 1.00 15.00 H new ATOM 0 HG2 LYS A 35 5.166 0.916 -7.166 1.00 15.00 H new ATOM 0 HG3 LYS A 35 6.376 1.234 -8.393 1.00 15.00 H new ATOM 0 HD2 LYS A 35 4.942 3.376 -6.772 1.00 15.00 H new ATOM 0 HD3 LYS A 35 6.545 2.762 -6.422 1.00 15.00 H new ATOM 0 HE2 LYS A 35 5.715 4.172 -8.992 1.00 15.00 H new ATOM 0 HE3 LYS A 35 6.622 4.900 -7.681 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 8.180 4.259 -9.300 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 8.329 3.107 -8.062 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 7.497 2.716 -9.490 1.00 15.00 H new ATOM 402 N THR A 36 1.873 2.832 -6.533 1.00 15.00 N ATOM 403 CA THR A 36 1.497 3.898 -5.619 1.00 15.00 C ATOM 404 C THR A 36 1.551 3.352 -4.202 1.00 15.00 C ATOM 405 O THR A 36 1.365 2.160 -4.000 1.00 15.00 O ATOM 406 CB THR A 36 0.077 4.420 -5.895 1.00 15.00 C ATOM 407 OG1 THR A 36 -0.223 4.345 -7.298 1.00 15.00 O ATOM 408 CG2 THR A 36 -0.066 5.861 -5.429 1.00 15.00 C ATOM 0 H THR A 36 1.500 1.919 -6.274 1.00 15.00 H new ATOM 0 HA THR A 36 2.190 4.728 -5.756 1.00 15.00 H new ATOM 0 HB THR A 36 -0.623 3.794 -5.342 1.00 15.00 H new ATOM 0 HG1 THR A 36 -0.367 3.410 -7.552 1.00 15.00 H new ATOM 0 HG21 THR A 36 -1.078 6.211 -5.634 1.00 15.00 H new ATOM 0 HG22 THR A 36 0.128 5.918 -4.358 1.00 15.00 H new ATOM 0 HG23 THR A 36 0.649 6.488 -5.961 1.00 15.00 H new ATOM 416 N THR A 37 1.837 4.188 -3.231 1.00 15.00 N ATOM 417 CA THR A 37 1.986 3.708 -1.868 1.00 15.00 C ATOM 418 C THR A 37 1.329 4.641 -0.856 1.00 15.00 C ATOM 419 O THR A 37 1.448 5.861 -0.946 1.00 15.00 O ATOM 420 CB THR A 37 3.467 3.501 -1.519 1.00 15.00 C ATOM 421 OG1 THR A 37 4.254 4.583 -2.031 1.00 15.00 O ATOM 422 CG2 THR A 37 3.972 2.182 -2.079 1.00 15.00 C ATOM 0 H THR A 37 1.971 5.192 -3.352 1.00 15.00 H new ATOM 0 HA THR A 37 1.473 2.748 -1.812 1.00 15.00 H new ATOM 0 HB THR A 37 3.561 3.476 -0.433 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.126 4.593 -1.585 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.023 2.055 -1.820 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.393 1.361 -1.656 1.00 15.00 H new ATOM 0 HG23 THR A 37 3.863 2.182 -3.164 1.00 15.00 H new ATOM 430 N THR A 38 0.613 4.048 0.094 1.00 15.00 N ATOM 431 CA THR A 38 -0.083 4.799 1.124 1.00 15.00 C ATOM 432 C THR A 38 -0.165 3.955 2.403 1.00 15.00 C ATOM 433 O THR A 38 -0.166 2.733 2.332 1.00 15.00 O ATOM 434 CB THR A 38 -1.500 5.190 0.628 1.00 15.00 C ATOM 435 OG1 THR A 38 -2.132 6.103 1.528 1.00 15.00 O ATOM 436 CG2 THR A 38 -2.381 3.962 0.452 1.00 15.00 C ATOM 0 H THR A 38 0.501 3.037 0.169 1.00 15.00 H new ATOM 0 HA THR A 38 0.465 5.715 1.344 1.00 15.00 H new ATOM 0 HB THR A 38 -1.375 5.677 -0.339 1.00 15.00 H new ATOM 0 HG1 THR A 38 -1.448 6.589 2.035 1.00 15.00 H new ATOM 0 HG21 THR A 38 -3.367 4.269 0.104 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.930 3.292 -0.280 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.478 3.444 1.406 1.00 15.00 H new ATOM 444 N TRP A 39 -0.189 4.594 3.569 1.00 15.00 N ATOM 445 CA TRP A 39 -0.337 3.859 4.828 1.00 15.00 C ATOM 446 C TRP A 39 -1.802 3.748 5.184 1.00 15.00 C ATOM 447 O TRP A 39 -2.213 2.923 6.005 1.00 15.00 O ATOM 448 CB TRP A 39 0.337 4.575 5.989 1.00 15.00 C ATOM 449 CG TRP A 39 1.765 4.921 5.779 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.253 6.141 5.436 1.00 15.00 C ATOM 451 CD2 TRP A 39 2.887 4.050 5.923 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.628 6.093 5.378 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.039 4.812 5.669 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.028 2.699 6.248 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.320 4.263 5.735 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.293 2.157 6.312 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.425 2.936 6.058 1.00 15.00 C ATOM 0 H TRP A 39 -0.109 5.606 3.672 1.00 15.00 H new ATOM 0 HA TRP A 39 0.125 2.883 4.677 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.215 5.491 6.198 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.259 3.946 6.876 1.00 15.00 H new ATOM 0 HD1 TRP A 39 1.653 7.017 5.238 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.241 6.877 5.156 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.159 2.089 6.446 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.197 4.862 5.539 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.412 1.113 6.563 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.403 2.482 6.118 1.00 15.00 H new ATOM 468 N GLU A 40 -2.569 4.626 4.587 1.00 15.00 N ATOM 469 CA GLU A 40 -3.939 4.832 4.966 1.00 15.00 C ATOM 470 C GLU A 40 -4.878 4.178 3.960 1.00 15.00 C ATOM 471 O GLU A 40 -4.773 4.390 2.754 1.00 15.00 O ATOM 472 CB GLU A 40 -4.203 6.337 5.139 1.00 15.00 C ATOM 473 CG GLU A 40 -3.472 7.225 4.141 1.00 15.00 C ATOM 474 CD GLU A 40 -2.006 7.440 4.490 1.00 15.00 C ATOM 475 OE1 GLU A 40 -1.721 7.945 5.592 1.00 15.00 O ATOM 476 OE2 GLU A 40 -1.131 7.115 3.653 1.00 15.00 O1- ATOM 0 H GLU A 40 -2.255 5.220 3.820 1.00 15.00 H new ATOM 0 HA GLU A 40 -4.135 4.352 5.925 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.274 6.518 5.050 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.913 6.630 6.148 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.541 6.779 3.149 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -3.972 8.192 4.091 1.00 15.00 H new ATOM 483 N ASP A 41 -5.794 3.386 4.500 1.00 15.00 N ATOM 484 CA ASP A 41 -6.667 2.500 3.726 1.00 15.00 C ATOM 485 C ASP A 41 -7.398 3.249 2.614 1.00 15.00 C ATOM 486 O ASP A 41 -8.033 4.276 2.863 1.00 15.00 O ATOM 487 CB ASP A 41 -7.701 1.851 4.655 1.00 15.00 C ATOM 488 CG ASP A 41 -7.090 1.284 5.920 1.00 15.00 C ATOM 489 OD1 ASP A 41 -6.715 2.083 6.810 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 -6.991 0.048 6.043 1.00 15.00 O ATOM 0 H ASP A 41 -5.958 3.337 5.506 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.036 1.739 3.267 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.455 2.591 4.923 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.214 1.054 4.117 1.00 15.00 H new ATOM 495 N PRO A 42 -7.362 2.716 1.378 1.00 15.00 N ATOM 496 CA PRO A 42 -8.043 3.326 0.228 1.00 15.00 C ATOM 497 C PRO A 42 -9.561 3.241 0.349 1.00 15.00 C ATOM 498 O PRO A 42 -10.294 3.833 -0.437 1.00 15.00 O ATOM 499 CB PRO A 42 -7.555 2.495 -0.959 1.00 15.00 C ATOM 500 CG PRO A 42 -7.212 1.174 -0.367 1.00 15.00 C ATOM 501 CD PRO A 42 -6.651 1.478 0.996 1.00 15.00 C ATOM 0 HA PRO A 42 -7.820 4.389 0.138 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.327 2.400 -1.722 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -6.689 2.954 -1.437 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.092 0.535 -0.296 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.484 0.645 -0.982 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.842 0.669 1.701 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.571 1.626 0.965 1.00 15.00 H new ATOM 509 N ARG A 43 -10.023 2.475 1.328 1.00 15.00 N ATOM 510 CA ARG A 43 -11.447 2.328 1.581 1.00 15.00 C ATOM 511 C ARG A 43 -11.983 3.563 2.298 1.00 15.00 C ATOM 512 O ARG A 43 -13.178 3.861 2.257 1.00 15.00 O ATOM 513 CB ARG A 43 -11.696 1.066 2.406 1.00 15.00 C ATOM 514 CG ARG A 43 -13.143 0.867 2.825 1.00 15.00 C ATOM 515 CD ARG A 43 -14.087 0.810 1.625 1.00 15.00 C ATOM 516 NE ARG A 43 -13.702 -0.206 0.645 1.00 15.00 N ATOM 517 CZ ARG A 43 -13.741 -0.007 -0.676 1.00 15.00 C ATOM 518 NH1 ARG A 43 -14.113 1.173 -1.160 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -13.410 -0.984 -1.510 1.00 15.00 N ATOM 0 H ARG A 43 -9.427 1.944 1.963 1.00 15.00 H new ATOM 0 HA ARG A 43 -11.975 2.232 0.632 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -11.375 0.199 1.828 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -11.073 1.102 3.300 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -13.230 -0.056 3.398 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -13.444 1.681 3.484 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -15.099 0.605 1.975 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -14.109 1.786 1.140 1.00 15.00 H new ATOM 0 HE ARG A 43 -13.387 -1.114 0.988 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -14.369 1.928 -0.523 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -14.143 1.324 -2.168 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -13.124 -1.892 -1.144 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -13.441 -0.827 -2.517 1.00 15.00 H new ATOM 533 N LEU A 44 -11.083 4.263 2.971 1.00 15.00 N ATOM 534 CA LEU A 44 -11.413 5.530 3.621 1.00 15.00 C ATOM 535 C LEU A 44 -11.617 6.628 2.591 1.00 15.00 C ATOM 536 O LEU A 44 -12.058 7.733 2.903 1.00 15.00 O ATOM 537 CB LEU A 44 -10.326 5.937 4.622 1.00 15.00 C ATOM 538 CG LEU A 44 -10.062 4.936 5.747 1.00 15.00 C ATOM 539 CD1 LEU A 44 -8.938 5.432 6.643 1.00 15.00 C ATOM 540 CD2 LEU A 44 -11.325 4.696 6.558 1.00 15.00 C ATOM 0 H LEU A 44 -10.111 3.976 3.084 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.345 5.389 4.168 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.396 6.099 4.077 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -10.605 6.892 5.067 1.00 15.00 H new ATOM 0 HG LEU A 44 -9.758 3.989 5.302 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -8.761 4.709 7.439 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -8.029 5.552 6.054 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -9.217 6.391 7.079 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -11.116 3.981 7.354 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -11.661 5.636 6.995 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -12.105 4.298 5.908 1.00 15.00 H new ATOM 552 N LYS A 45 -11.271 6.307 1.371 1.00 15.00 N ATOM 553 CA LYS A 45 -11.444 7.215 0.251 1.00 15.00 C ATOM 554 C LYS A 45 -12.774 6.936 -0.436 1.00 15.00 C ATOM 555 O LYS A 45 -12.796 6.147 -1.402 1.00 15.00 O ATOM 556 CB LYS A 45 -10.290 7.072 -0.744 1.00 15.00 C ATOM 557 CG LYS A 45 -8.978 7.669 -0.261 1.00 15.00 C ATOM 558 CD LYS A 45 -9.072 9.182 -0.136 1.00 15.00 C ATOM 559 CE LYS A 45 -7.727 9.807 0.198 1.00 15.00 C ATOM 560 NZ LYS A 45 -7.224 9.385 1.531 1.00 15.00 N1+ ATOM 0 H LYS A 45 -10.860 5.408 1.119 1.00 15.00 H new ATOM 0 HA LYS A 45 -11.444 8.239 0.626 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.138 6.014 -0.959 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -10.571 7.551 -1.682 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -8.714 7.238 0.705 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -8.180 7.408 -0.956 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -9.445 9.601 -1.070 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -9.794 9.438 0.639 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -7.001 9.530 -0.566 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -7.817 10.893 0.173 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -6.330 9.876 1.736 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -7.926 9.626 2.259 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -7.063 8.358 1.532 1.00 15.00 H new TER 574 LYS A 45 ATOM 575 N GLN B 112 8.281 6.191 7.399 1.00 15.00 N ATOM 576 CA GLN B 112 8.162 7.394 6.547 1.00 15.00 C ATOM 577 C GLN B 112 8.367 7.016 5.091 1.00 15.00 C ATOM 578 O GLN B 112 9.369 6.385 4.750 1.00 15.00 O ATOM 579 CB GLN B 112 9.197 8.440 6.963 1.00 15.00 C ATOM 580 CG GLN B 112 9.062 8.877 8.412 1.00 15.00 C ATOM 581 CD GLN B 112 7.772 9.626 8.688 1.00 15.00 C ATOM 582 OE1 GLN B 112 7.212 9.535 9.779 1.00 15.00 O ATOM 583 NE2 GLN B 112 7.301 10.385 7.713 1.00 15.00 N ATOM 0 HA GLN B 112 7.165 7.817 6.671 1.00 15.00 H new ATOM 0 HB2 GLN B 112 10.196 8.035 6.805 1.00 15.00 H new ATOM 0 HB3 GLN B 112 9.101 9.313 6.317 1.00 15.00 H new ATOM 0 HG2 GLN B 112 9.111 7.999 9.056 1.00 15.00 H new ATOM 0 HG3 GLN B 112 9.908 9.513 8.674 1.00 15.00 H new ATOM 0 HE21 GLN B 112 7.794 10.434 6.822 1.00 15.00 H new ATOM 0 HE22 GLN B 112 6.444 10.921 7.852 1.00 15.00 H new ATOM 592 N ILE B 113 7.417 7.409 4.242 1.00 15.00 N ATOM 593 CA ILE B 113 7.451 7.080 2.816 1.00 15.00 C ATOM 594 C ILE B 113 7.209 5.585 2.602 1.00 15.00 C ATOM 595 O ILE B 113 8.095 4.762 2.846 1.00 15.00 O ATOM 596 CB ILE B 113 8.789 7.485 2.146 1.00 15.00 C ATOM 597 CG1 ILE B 113 9.032 8.990 2.297 1.00 15.00 C ATOM 598 CG2 ILE B 113 8.792 7.085 0.672 1.00 15.00 C ATOM 599 CD1 ILE B 113 10.337 9.458 1.691 1.00 15.00 C ATOM 0 H ILE B 113 6.606 7.961 4.521 1.00 15.00 H new ATOM 0 HA ILE B 113 6.653 7.655 2.346 1.00 15.00 H new ATOM 0 HB ILE B 113 9.599 6.955 2.647 1.00 15.00 H new ATOM 0 HG12 ILE B 113 8.209 9.531 1.829 1.00 15.00 H new ATOM 0 HG13 ILE B 113 9.021 9.247 3.356 1.00 15.00 H new ATOM 0 HG21 ILE B 113 9.739 7.377 0.218 1.00 15.00 H new ATOM 0 HG22 ILE B 113 8.667 6.006 0.588 1.00 15.00 H new ATOM 0 HG23 ILE B 113 7.973 7.587 0.157 1.00 15.00 H new ATOM 0 HD11 ILE B 113 10.441 10.533 1.836 1.00 15.00 H new ATOM 0 HD12 ILE B 113 11.168 8.945 2.175 1.00 15.00 H new ATOM 0 HD13 ILE B 113 10.344 9.233 0.624 1.00 15.00 H new ATOM 611 N PRO B 114 5.997 5.207 2.165 1.00 15.00 N ATOM 612 CA PRO B 114 5.668 3.810 1.890 1.00 15.00 C ATOM 613 C PRO B 114 6.415 3.281 0.664 1.00 15.00 C ATOM 614 O PRO B 114 6.393 3.896 -0.407 1.00 15.00 O ATOM 615 CB PRO B 114 4.152 3.821 1.642 1.00 15.00 C ATOM 616 CG PRO B 114 3.679 5.180 2.035 1.00 15.00 C ATOM 617 CD PRO B 114 4.856 6.098 1.904 1.00 15.00 C ATOM 0 HA PRO B 114 5.958 3.155 2.712 1.00 15.00 H new ATOM 0 HB2 PRO B 114 3.927 3.617 0.595 1.00 15.00 H new ATOM 0 HB3 PRO B 114 3.655 3.050 2.231 1.00 15.00 H new ATOM 0 HG2 PRO B 114 2.860 5.506 1.393 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.301 5.178 3.057 1.00 15.00 H new ATOM 0 HD2 PRO B 114 4.911 6.545 0.912 1.00 15.00 H new ATOM 0 HD3 PRO B 114 4.811 6.918 2.621 1.00 15.00 H new ATOM 625 N PRO B 115 7.107 2.144 0.817 1.00 15.00 N ATOM 626 CA PRO B 115 7.855 1.515 -0.274 1.00 15.00 C ATOM 627 C PRO B 115 6.967 0.672 -1.190 1.00 15.00 C ATOM 628 O PRO B 115 6.113 -0.072 -0.715 1.00 15.00 O ATOM 629 CB PRO B 115 8.837 0.619 0.475 1.00 15.00 C ATOM 630 CG PRO B 115 8.121 0.226 1.721 1.00 15.00 C ATOM 631 CD PRO B 115 7.225 1.384 2.077 1.00 15.00 C ATOM 0 HA PRO B 115 8.319 2.249 -0.933 1.00 15.00 H new ATOM 0 HB2 PRO B 115 9.107 -0.255 -0.118 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.762 1.149 0.701 1.00 15.00 H new ATOM 0 HG2 PRO B 115 7.539 -0.682 1.565 1.00 15.00 H new ATOM 0 HG3 PRO B 115 8.826 0.018 2.526 1.00 15.00 H new ATOM 0 HD2 PRO B 115 6.252 1.042 2.430 1.00 15.00 H new ATOM 0 HD3 PRO B 115 7.656 1.993 2.872 1.00 15.00 H new ATOM 639 N PRO B 116 7.128 0.810 -2.520 1.00 15.00 N ATOM 640 CA PRO B 116 6.499 0.013 -3.511 1.00 15.00 C ATOM 641 C PRO B 116 6.575 -1.440 -3.302 1.00 15.00 C ATOM 642 O PRO B 116 7.182 -2.020 -2.402 1.00 15.00 O ATOM 643 CB PRO B 116 7.268 0.327 -4.816 1.00 15.00 C ATOM 644 CG PRO B 116 8.415 1.105 -4.356 1.00 15.00 C ATOM 645 CD PRO B 116 7.843 1.829 -3.212 1.00 15.00 C ATOM 0 HA PRO B 116 5.436 0.253 -3.508 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.580 -0.584 -5.327 1.00 15.00 H new ATOM 0 HB3 PRO B 116 6.655 0.892 -5.517 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.250 0.469 -4.062 1.00 15.00 H new ATOM 0 HG3 PRO B 116 8.786 1.782 -5.125 1.00 15.00 H new ATOM 0 HD2 PRO B 116 8.617 2.275 -2.588 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.186 2.638 -3.532 1.00 15.00 H new ATOM 653 N TYR B 117 5.981 -1.953 -4.266 1.00 15.00 N ATOM 654 CA TYR B 117 5.784 -3.380 -4.425 1.00 15.00 C ATOM 655 C TYR B 117 7.116 -4.062 -4.755 1.00 15.00 C ATOM 656 O TYR B 117 7.772 -3.727 -5.743 1.00 15.00 O ATOM 657 CB TYR B 117 4.716 -3.681 -5.493 1.00 15.00 C ATOM 658 CG TYR B 117 5.122 -3.429 -6.931 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.093 -2.153 -7.484 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.515 -4.486 -7.744 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.445 -1.942 -8.804 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.873 -4.283 -9.060 1.00 15.00 C ATOM 663 CZ TYR B 117 5.836 -3.009 -9.588 1.00 15.00 C ATOM 664 OH TYR B 117 6.178 -2.804 -10.906 1.00 15.00 O ATOM 0 H TYR B 117 5.583 -1.402 -5.027 1.00 15.00 H new ATOM 0 HA TYR B 117 5.416 -3.786 -3.483 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.421 -4.726 -5.398 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.834 -3.079 -5.275 1.00 15.00 H new ATOM 0 HD1 TYR B 117 4.791 -1.315 -6.873 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.540 -5.486 -7.337 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.414 -0.946 -9.221 1.00 15.00 H new ATOM 0 HE2 TYR B 117 6.181 -5.117 -9.674 1.00 15.00 H new ATOM 0 HH TYR B 117 6.430 -3.658 -11.315 1.00 15.00 H new ATOM 674 N VAL B 118 7.536 -4.991 -3.902 1.00 15.00 N ATOM 675 CA VAL B 118 8.742 -5.767 -4.153 1.00 15.00 C ATOM 676 C VAL B 118 8.430 -6.898 -5.130 1.00 15.00 C ATOM 677 O VAL B 118 9.322 -7.521 -5.702 1.00 15.00 O ATOM 678 CB VAL B 118 9.324 -6.337 -2.835 1.00 15.00 C ATOM 679 CG1 VAL B 118 8.366 -7.333 -2.198 1.00 15.00 C ATOM 680 CG2 VAL B 118 10.691 -6.966 -3.065 1.00 15.00 C ATOM 0 H VAL B 118 7.058 -5.224 -3.031 1.00 15.00 H new ATOM 0 HA VAL B 118 9.493 -5.109 -4.591 1.00 15.00 H new ATOM 0 HB VAL B 118 9.451 -5.505 -2.142 1.00 15.00 H new ATOM 0 HG11 VAL B 118 8.801 -7.717 -1.275 1.00 15.00 H new ATOM 0 HG12 VAL B 118 7.421 -6.838 -1.976 1.00 15.00 H new ATOM 0 HG13 VAL B 118 8.189 -8.159 -2.887 1.00 15.00 H new ATOM 0 HG21 VAL B 118 11.075 -7.357 -2.123 1.00 15.00 H new ATOM 0 HG22 VAL B 118 10.601 -7.779 -3.786 1.00 15.00 H new ATOM 0 HG23 VAL B 118 11.378 -6.213 -3.451 1.00 15.00 H new ATOM 690 N GLU B 119 7.143 -7.139 -5.318 1.00 15.00 N ATOM 691 CA GLU B 119 6.669 -8.171 -6.219 1.00 15.00 C ATOM 692 C GLU B 119 5.323 -7.765 -6.806 1.00 15.00 C ATOM 693 O GLU B 119 4.454 -7.275 -6.082 1.00 15.00 O ATOM 694 CB GLU B 119 6.544 -9.502 -5.474 1.00 15.00 C ATOM 695 CG GLU B 119 5.676 -9.428 -4.226 1.00 15.00 C ATOM 696 CD GLU B 119 5.522 -10.767 -3.542 1.00 15.00 C ATOM 697 OE1 GLU B 119 5.109 -11.737 -4.212 1.00 15.00 O ATOM 698 OE2 GLU B 119 5.795 -10.853 -2.327 1.00 15.00 O1- ATOM 0 H GLU B 119 6.399 -6.623 -4.849 1.00 15.00 H new ATOM 0 HA GLU B 119 7.386 -8.293 -7.031 1.00 15.00 H new ATOM 0 HB2 GLU B 119 6.128 -10.249 -6.151 1.00 15.00 H new ATOM 0 HB3 GLU B 119 7.540 -9.845 -5.193 1.00 15.00 H new ATOM 0 HG2 GLU B 119 6.113 -8.715 -3.526 1.00 15.00 H new ATOM 0 HG3 GLU B 119 4.691 -9.047 -4.496 1.00 15.00 H new ATOM 705 N PRO B 120 5.149 -7.933 -8.123 1.00 15.00 N ATOM 706 CA PRO B 120 3.886 -7.629 -8.801 1.00 15.00 C ATOM 707 C PRO B 120 2.736 -8.479 -8.272 1.00 15.00 C ATOM 708 O PRO B 120 2.676 -9.683 -8.604 1.00 15.00 O ATOM 709 CB PRO B 120 4.170 -7.956 -10.272 1.00 15.00 C ATOM 710 CG PRO B 120 5.366 -8.845 -10.251 1.00 15.00 C ATOM 711 CD PRO B 120 6.173 -8.424 -9.060 1.00 15.00 C ATOM 712 OXT PRO B 120 1.901 -7.941 -7.518 1.00 15.00 O ATOM 0 HA PRO B 120 3.577 -6.596 -8.643 1.00 15.00 H new ATOM 0 HB2 PRO B 120 3.318 -8.453 -10.736 1.00 15.00 H new ATOM 0 HB3 PRO B 120 4.363 -7.050 -10.847 1.00 15.00 H new ATOM 0 HG2 PRO B 120 5.073 -9.892 -10.173 1.00 15.00 H new ATOM 0 HG3 PRO B 120 5.944 -8.743 -11.170 1.00 15.00 H new ATOM 0 HD2 PRO B 120 6.738 -9.256 -8.641 1.00 15.00 H new ATOM 0 HD3 PRO B 120 6.893 -7.646 -9.315 1.00 15.00 H new TER 720 PRO B 120