USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 383 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 84 GLN : amide:sc= 0.739 K(o=1.4,f=0.88) USER MOD Set 1.2: A 121 THR OG1 : rot -130:sc= 0.643 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.78 K(o=2.1,f=-2.8) USER MOD Set 2.2: A 89 HIS : no HE2:sc= 0.324 K(o=2.1,f=-3!) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 154:sc= 1.24 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.334 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 169:sc= 1.24 (180deg=1.22) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ -168:sc= 1.23 (180deg=1.18) USER MOD Single : A 110 LYS NZ :NH3+ -142:sc= 1.31 (180deg=0.0874) USER MOD Single : A 118 SER OG : rot 69:sc= 1.19 USER MOD Single : A 125 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 2.147 0.563 -1.513 1.00 1.00 N ATOM 2 CA ALA A 79 2.360 1.690 -2.470 1.00 1.00 C ATOM 3 C ALA A 79 3.416 2.679 -1.942 1.00 1.00 C ATOM 4 O ALA A 79 3.767 2.642 -0.764 1.00 1.00 O ATOM 5 CB ALA A 79 1.023 2.400 -2.788 1.00 1.00 C ATOM 0 HA ALA A 79 2.745 1.275 -3.402 1.00 1.00 H new ATOM 0 HB1 ALA A 79 1.202 3.217 -3.487 1.00 1.00 H new ATOM 0 HB2 ALA A 79 0.329 1.687 -3.234 1.00 1.00 H new ATOM 0 HB3 ALA A 79 0.594 2.797 -1.868 1.00 1.00 H new ATOM 11 N ARG A 80 3.911 3.599 -2.788 1.00 1.00 N ATOM 12 CA ARG A 80 4.976 4.594 -2.484 1.00 1.00 C ATOM 13 C ARG A 80 4.525 5.778 -1.591 1.00 1.00 C ATOM 14 O ARG A 80 4.988 6.908 -1.757 1.00 1.00 O ATOM 15 CB ARG A 80 5.645 5.046 -3.786 1.00 1.00 C ATOM 16 CG ARG A 80 6.335 3.852 -4.467 1.00 1.00 C ATOM 17 CD ARG A 80 7.144 4.292 -5.686 1.00 1.00 C ATOM 18 NE ARG A 80 8.372 5.030 -5.321 1.00 1.00 N ATOM 19 CZ ARG A 80 9.196 5.650 -6.151 1.00 1.00 C ATOM 20 NH1 ARG A 80 8.995 5.672 -7.438 1.00 1.00 N ATOM 21 NH2 ARG A 80 10.253 6.264 -5.698 1.00 1.00 N ATOM 0 H ARG A 80 3.571 3.680 -3.746 1.00 1.00 H new ATOM 0 HA ARG A 80 5.715 4.087 -1.864 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.901 5.477 -4.456 1.00 1.00 H new ATOM 0 HB3 ARG A 80 6.376 5.827 -3.577 1.00 1.00 H new ATOM 0 HG2 ARG A 80 6.992 3.355 -3.753 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.585 3.122 -4.771 1.00 1.00 H new ATOM 0 HD2 ARG A 80 7.414 3.415 -6.274 1.00 1.00 H new ATOM 0 HD3 ARG A 80 6.522 4.922 -6.321 1.00 1.00 H new ATOM 0 HE ARG A 80 8.608 5.065 -4.329 1.00 1.00 H new ATOM 0 HH11 ARG A 80 8.182 5.202 -7.835 1.00 1.00 H new ATOM 0 HH12 ARG A 80 9.651 6.160 -8.048 1.00 1.00 H new ATOM 0 HH21 ARG A 80 10.450 6.269 -4.697 1.00 1.00 H new ATOM 0 HH22 ARG A 80 10.883 6.739 -6.344 1.00 1.00 H new ATOM 35 N LYS A 81 3.585 5.534 -0.670 1.00 1.00 N ATOM 36 CA LYS A 81 3.041 6.517 0.290 1.00 1.00 C ATOM 37 C LYS A 81 4.109 7.039 1.263 1.00 1.00 C ATOM 38 O LYS A 81 5.085 6.359 1.582 1.00 1.00 O ATOM 39 CB LYS A 81 1.857 5.891 1.059 1.00 1.00 C ATOM 40 CG LYS A 81 0.585 5.844 0.200 1.00 1.00 C ATOM 41 CD LYS A 81 -0.578 5.183 0.958 1.00 1.00 C ATOM 42 CE LYS A 81 -1.849 5.203 0.094 1.00 1.00 C ATOM 43 NZ LYS A 81 -3.004 4.562 0.787 1.00 1.00 N ATOM 0 H LYS A 81 3.162 4.612 -0.564 1.00 1.00 H new ATOM 0 HA LYS A 81 2.691 7.379 -0.278 1.00 1.00 H new ATOM 0 HB2 LYS A 81 2.121 4.882 1.375 1.00 1.00 H new ATOM 0 HB3 LYS A 81 1.664 6.468 1.964 1.00 1.00 H new ATOM 0 HG2 LYS A 81 0.303 6.856 -0.092 1.00 1.00 H new ATOM 0 HG3 LYS A 81 0.784 5.291 -0.718 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -0.319 4.156 1.214 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -0.758 5.709 1.895 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -2.102 6.233 -0.155 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -1.657 4.685 -0.846 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -3.841 4.596 0.171 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -2.773 3.571 1.003 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -3.204 5.071 1.671 1.00 1.00 H new ATOM 57 N VAL A 82 3.888 8.261 1.752 1.00 1.00 N ATOM 58 CA VAL A 82 4.763 8.945 2.723 1.00 1.00 C ATOM 59 C VAL A 82 4.591 8.352 4.121 1.00 1.00 C ATOM 60 O VAL A 82 3.466 8.190 4.590 1.00 1.00 O ATOM 61 CB VAL A 82 4.443 10.457 2.765 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.201 11.213 3.866 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.799 11.108 1.422 1.00 1.00 C ATOM 0 H VAL A 82 3.079 8.820 1.482 1.00 1.00 H new ATOM 0 HA VAL A 82 5.795 8.802 2.402 1.00 1.00 H new ATOM 0 HB VAL A 82 3.376 10.527 2.977 1.00 1.00 H new ATOM 0 HG11 VAL A 82 4.928 12.268 3.837 1.00 1.00 H new ATOM 0 HG12 VAL A 82 4.939 10.797 4.839 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.274 11.111 3.705 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.570 12.173 1.462 1.00 1.00 H new ATOM 0 HG22 VAL A 82 5.862 10.973 1.223 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.218 10.641 0.626 1.00 1.00 H new ATOM 73 N LYS A 83 5.706 8.091 4.809 1.00 1.00 N ATOM 74 CA LYS A 83 5.756 7.744 6.231 1.00 1.00 C ATOM 75 C LYS A 83 6.205 8.982 7.010 1.00 1.00 C ATOM 76 O LYS A 83 7.311 9.493 6.826 1.00 1.00 O ATOM 77 CB LYS A 83 6.703 6.558 6.491 1.00 1.00 C ATOM 78 CG LYS A 83 6.049 5.217 6.142 1.00 1.00 C ATOM 79 CD LYS A 83 6.985 4.040 6.461 1.00 1.00 C ATOM 80 CE LYS A 83 6.217 2.710 6.399 1.00 1.00 C ATOM 81 NZ LYS A 83 7.119 1.538 6.607 1.00 1.00 N ATOM 0 H LYS A 83 6.629 8.116 4.376 1.00 1.00 H new ATOM 0 HA LYS A 83 4.766 7.432 6.563 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.611 6.683 5.902 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.001 6.555 7.539 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.119 5.107 6.700 1.00 1.00 H new ATOM 0 HG3 LYS A 83 5.789 5.201 5.084 1.00 1.00 H new ATOM 0 HD2 LYS A 83 7.812 4.023 5.751 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.418 4.171 7.453 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.435 2.706 7.158 1.00 1.00 H new ATOM 0 HE3 LYS A 83 5.722 2.621 5.432 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 6.564 0.660 6.558 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 7.850 1.527 5.868 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 7.572 1.610 7.540 1.00 1.00 H new ATOM 95 N GLN A 84 5.315 9.474 7.857 1.00 1.00 N ATOM 96 CA GLN A 84 5.592 10.494 8.860 1.00 1.00 C ATOM 97 C GLN A 84 6.166 9.784 10.096 1.00 1.00 C ATOM 98 O GLN A 84 5.752 8.673 10.420 1.00 1.00 O ATOM 99 CB GLN A 84 4.269 11.214 9.163 1.00 1.00 C ATOM 100 CG GLN A 84 4.286 12.140 10.390 1.00 1.00 C ATOM 101 CD GLN A 84 2.894 12.694 10.680 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.624 13.878 10.532 1.00 1.00 O ATOM 103 NE2 GLN A 84 1.963 11.866 11.109 1.00 1.00 N ATOM 0 H GLN A 84 4.343 9.163 7.866 1.00 1.00 H new ATOM 0 HA GLN A 84 6.317 11.236 8.525 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.987 11.802 8.290 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.492 10.464 9.307 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.650 11.591 11.258 1.00 1.00 H new ATOM 0 HG3 GLN A 84 4.980 12.963 10.219 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.179 10.877 11.235 1.00 1.00 H new ATOM 0 HE22 GLN A 84 1.026 12.214 11.315 1.00 1.00 H new ATOM 112 N TYR A 85 7.077 10.435 10.807 1.00 1.00 N ATOM 113 CA TYR A 85 7.648 9.961 12.071 1.00 1.00 C ATOM 114 C TYR A 85 7.672 11.113 13.081 1.00 1.00 C ATOM 115 O TYR A 85 7.844 12.268 12.692 1.00 1.00 O ATOM 116 CB TYR A 85 9.080 9.443 11.852 1.00 1.00 C ATOM 117 CG TYR A 85 9.240 8.219 10.966 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.245 8.346 9.564 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.492 6.965 11.553 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.484 7.220 8.750 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.752 5.844 10.745 1.00 1.00 C ATOM 122 CZ TYR A 85 9.749 5.965 9.342 1.00 1.00 C ATOM 123 OH TYR A 85 10.008 4.872 8.572 1.00 1.00 O ATOM 0 H TYR A 85 7.454 11.337 10.515 1.00 1.00 H new ATOM 0 HA TYR A 85 7.033 9.146 12.452 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.672 10.252 11.423 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.511 9.215 12.827 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.065 9.309 9.110 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.486 6.863 12.628 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.465 7.317 7.675 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.955 4.887 11.202 1.00 1.00 H new ATOM 0 HH TYR A 85 10.168 4.096 9.149 1.00 1.00 H new ATOM 133 N LYS A 86 7.568 10.796 14.378 1.00 1.00 N ATOM 134 CA LYS A 86 7.655 11.748 15.497 1.00 1.00 C ATOM 135 C LYS A 86 8.604 11.212 16.567 1.00 1.00 C ATOM 136 O LYS A 86 8.561 10.028 16.884 1.00 1.00 O ATOM 137 CB LYS A 86 6.243 11.997 16.064 1.00 1.00 C ATOM 138 CG LYS A 86 6.207 13.023 17.213 1.00 1.00 C ATOM 139 CD LYS A 86 4.761 13.322 17.639 1.00 1.00 C ATOM 140 CE LYS A 86 4.737 14.371 18.760 1.00 1.00 C ATOM 141 NZ LYS A 86 3.344 14.692 19.183 1.00 1.00 N ATOM 0 H LYS A 86 7.416 9.837 14.690 1.00 1.00 H new ATOM 0 HA LYS A 86 8.057 12.699 15.147 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.594 12.343 15.259 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.833 11.052 16.420 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.769 12.640 18.065 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.695 13.945 16.897 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.191 13.683 16.783 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.279 12.406 17.980 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.302 14.002 19.616 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.233 15.280 18.419 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.367 15.404 19.941 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.813 15.067 18.372 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.880 13.829 19.532 1.00 1.00 H new ATOM 155 N ASN A 87 9.418 12.095 17.144 1.00 1.00 N ATOM 156 CA ASN A 87 10.423 11.765 18.157 1.00 1.00 C ATOM 157 C ASN A 87 10.098 12.448 19.502 1.00 1.00 C ATOM 158 O ASN A 87 10.559 13.563 19.756 1.00 1.00 O ATOM 159 CB ASN A 87 11.820 12.121 17.624 1.00 1.00 C ATOM 160 CG ASN A 87 12.937 11.628 18.531 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.727 11.057 19.597 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.165 11.807 18.123 1.00 1.00 N ATOM 0 H ASN A 87 9.397 13.088 16.914 1.00 1.00 H new ATOM 0 HA ASN A 87 10.409 10.693 18.356 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.946 11.689 16.631 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.898 13.203 17.514 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.945 11.473 18.690 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.344 12.281 17.238 1.00 1.00 H new ATOM 169 N PRO A 88 9.320 11.805 20.396 1.00 1.00 N ATOM 170 CA PRO A 88 8.901 12.400 21.671 1.00 1.00 C ATOM 171 C PRO A 88 10.047 12.767 22.640 1.00 1.00 C ATOM 172 O PRO A 88 9.817 13.514 23.592 1.00 1.00 O ATOM 173 CB PRO A 88 7.903 11.404 22.282 1.00 1.00 C ATOM 174 CG PRO A 88 8.233 10.074 21.608 1.00 1.00 C ATOM 175 CD PRO A 88 8.694 10.496 20.218 1.00 1.00 C ATOM 0 HA PRO A 88 8.450 13.375 21.484 1.00 1.00 H new ATOM 0 HB2 PRO A 88 8.017 11.340 23.364 1.00 1.00 H new ATOM 0 HB3 PRO A 88 6.873 11.703 22.087 1.00 1.00 H new ATOM 0 HG2 PRO A 88 9.013 9.533 22.144 1.00 1.00 H new ATOM 0 HG3 PRO A 88 7.363 9.418 21.563 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.400 9.776 19.803 1.00 1.00 H new ATOM 0 HD3 PRO A 88 7.854 10.553 19.526 1.00 1.00 H new ATOM 183 N HIS A 89 11.287 12.312 22.389 1.00 1.00 N ATOM 184 CA HIS A 89 12.489 12.747 23.130 1.00 1.00 C ATOM 185 C HIS A 89 12.828 14.236 22.930 1.00 1.00 C ATOM 186 O HIS A 89 13.405 14.852 23.827 1.00 1.00 O ATOM 187 CB HIS A 89 13.693 11.872 22.743 1.00 1.00 C ATOM 188 CG HIS A 89 13.437 10.400 22.934 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.112 9.497 21.938 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.419 9.735 24.129 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.903 8.298 22.522 1.00 1.00 C ATOM 192 NE2 HIS A 89 13.087 8.420 23.855 1.00 1.00 N ATOM 0 H HIS A 89 11.487 11.626 21.661 1.00 1.00 H new ATOM 0 HA HIS A 89 12.262 12.623 24.189 1.00 1.00 H new ATOM 0 HB2 HIS A 89 13.950 12.058 21.700 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.556 12.166 23.341 1.00 1.00 H new ATOM 0 HD1 HIS A 89 13.043 9.701 20.941 1.00 1.00 H new ATOM 0 HD2 HIS A 89 13.625 10.156 25.102 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.632 7.388 22.007 1.00 1.00 H new ATOM 201 N THR A 90 12.457 14.814 21.779 1.00 1.00 N ATOM 202 CA THR A 90 12.731 16.221 21.403 1.00 1.00 C ATOM 203 C THR A 90 11.486 17.002 20.962 1.00 1.00 C ATOM 204 O THR A 90 11.499 18.235 20.974 1.00 1.00 O ATOM 205 CB THR A 90 13.757 16.282 20.256 1.00 1.00 C ATOM 206 OG1 THR A 90 13.219 15.698 19.097 1.00 1.00 O ATOM 207 CG2 THR A 90 15.044 15.527 20.583 1.00 1.00 C ATOM 0 H THR A 90 11.943 14.307 21.059 1.00 1.00 H new ATOM 0 HA THR A 90 13.116 16.688 22.310 1.00 1.00 H new ATOM 0 HB THR A 90 13.987 17.337 20.107 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.653 16.081 18.306 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.733 15.601 19.742 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.506 15.962 21.470 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.813 14.479 20.771 1.00 1.00 H new ATOM 215 N GLY A 91 10.410 16.306 20.576 1.00 1.00 N ATOM 216 CA GLY A 91 9.188 16.884 20.004 1.00 1.00 C ATOM 217 C GLY A 91 9.206 16.968 18.468 1.00 1.00 C ATOM 218 O GLY A 91 8.227 17.418 17.870 1.00 1.00 O ATOM 0 H GLY A 91 10.365 15.290 20.656 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.332 16.285 20.317 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.044 17.884 20.412 1.00 1.00 H new ATOM 222 N GLU A 92 10.305 16.562 17.823 1.00 1.00 N ATOM 223 CA GLU A 92 10.468 16.594 16.362 1.00 1.00 C ATOM 224 C GLU A 92 9.481 15.727 15.576 1.00 1.00 C ATOM 225 O GLU A 92 9.060 14.660 16.022 1.00 1.00 O ATOM 226 CB GLU A 92 11.882 16.128 15.992 1.00 1.00 C ATOM 227 CG GLU A 92 12.794 17.324 15.783 1.00 1.00 C ATOM 228 CD GLU A 92 14.280 16.929 15.892 1.00 1.00 C ATOM 229 OE1 GLU A 92 14.724 16.548 17.004 1.00 1.00 O ATOM 230 OE2 GLU A 92 15.013 17.022 14.878 1.00 1.00 O ATOM 0 H GLU A 92 11.123 16.195 18.309 1.00 1.00 H new ATOM 0 HA GLU A 92 10.275 17.630 16.084 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.281 15.492 16.782 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.848 15.525 15.084 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.604 17.761 14.803 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.565 18.091 16.523 1.00 1.00 H new ATOM 237 N VAL A 93 9.225 16.148 14.335 1.00 1.00 N ATOM 238 CA VAL A 93 8.454 15.434 13.311 1.00 1.00 C ATOM 239 C VAL A 93 9.176 15.538 11.963 1.00 1.00 C ATOM 240 O VAL A 93 9.706 16.597 11.620 1.00 1.00 O ATOM 241 CB VAL A 93 7.058 16.061 13.185 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.143 15.278 12.232 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.353 16.176 14.536 1.00 1.00 C ATOM 0 H VAL A 93 9.569 17.047 13.998 1.00 1.00 H new ATOM 0 HA VAL A 93 8.359 14.387 13.598 1.00 1.00 H new ATOM 0 HB VAL A 93 7.233 17.056 12.777 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.169 15.765 12.180 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.589 15.253 11.238 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.020 14.260 12.600 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.370 16.625 14.396 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.240 15.184 14.973 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.946 16.801 15.204 1.00 1.00 H new ATOM 253 N ILE A 94 9.157 14.456 11.185 1.00 1.00 N ATOM 254 CA ILE A 94 9.705 14.360 9.824 1.00 1.00 C ATOM 255 C ILE A 94 8.787 13.519 8.927 1.00 1.00 C ATOM 256 O ILE A 94 7.936 12.770 9.399 1.00 1.00 O ATOM 257 CB ILE A 94 11.148 13.782 9.823 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.200 12.375 10.463 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.134 14.765 10.476 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.573 11.697 10.427 1.00 1.00 C ATOM 0 H ILE A 94 8.740 13.579 11.497 1.00 1.00 H new ATOM 0 HA ILE A 94 9.755 15.372 9.421 1.00 1.00 H new ATOM 0 HB ILE A 94 11.461 13.657 8.786 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.877 12.453 11.501 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.481 11.734 9.953 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.137 14.337 10.463 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.133 15.704 9.922 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.833 14.952 11.507 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.507 10.717 10.899 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.894 11.581 9.392 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.296 12.311 10.964 1.00 1.00 H new ATOM 272 N GLU A 95 9.020 13.603 7.622 1.00 1.00 N ATOM 273 CA GLU A 95 8.329 12.861 6.559 1.00 1.00 C ATOM 274 C GLU A 95 9.323 12.392 5.484 1.00 1.00 C ATOM 275 O GLU A 95 10.226 13.131 5.087 1.00 1.00 O ATOM 276 CB GLU A 95 7.271 13.769 5.904 1.00 1.00 C ATOM 277 CG GLU A 95 6.011 13.974 6.753 1.00 1.00 C ATOM 278 CD GLU A 95 5.131 15.101 6.172 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.743 15.041 4.979 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.822 16.069 6.910 1.00 1.00 O ATOM 0 H GLU A 95 9.737 14.226 7.250 1.00 1.00 H new ATOM 0 HA GLU A 95 7.853 11.987 7.003 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.719 14.741 5.698 1.00 1.00 H new ATOM 0 HB3 GLU A 95 6.984 13.340 4.944 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.440 13.046 6.794 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.294 14.219 7.777 1.00 1.00 H new ATOM 287 N THR A 96 9.139 11.161 5.003 1.00 1.00 N ATOM 288 CA THR A 96 9.925 10.542 3.918 1.00 1.00 C ATOM 289 C THR A 96 9.078 9.514 3.154 1.00 1.00 C ATOM 290 O THR A 96 8.102 8.994 3.688 1.00 1.00 O ATOM 291 CB THR A 96 11.217 9.915 4.489 1.00 1.00 C ATOM 292 OG1 THR A 96 11.830 9.101 3.511 1.00 1.00 O ATOM 293 CG2 THR A 96 10.999 9.023 5.714 1.00 1.00 C ATOM 0 H THR A 96 8.415 10.541 5.366 1.00 1.00 H new ATOM 0 HA THR A 96 10.217 11.313 3.205 1.00 1.00 H new ATOM 0 HB THR A 96 11.832 10.765 4.784 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.649 8.708 3.879 1.00 1.00 H new ATOM 0 HG21 THR A 96 11.957 8.625 6.049 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.549 9.609 6.515 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.336 8.199 5.451 1.00 1.00 H new ATOM 301 N LYS A 97 9.443 9.190 1.905 1.00 1.00 N ATOM 302 CA LYS A 97 8.826 8.101 1.113 1.00 1.00 C ATOM 303 C LYS A 97 9.473 6.721 1.355 1.00 1.00 C ATOM 304 O LYS A 97 9.012 5.727 0.795 1.00 1.00 O ATOM 305 CB LYS A 97 8.837 8.477 -0.380 1.00 1.00 C ATOM 306 CG LYS A 97 7.907 9.668 -0.665 1.00 1.00 C ATOM 307 CD LYS A 97 7.882 10.011 -2.164 1.00 1.00 C ATOM 308 CE LYS A 97 6.957 11.211 -2.419 1.00 1.00 C ATOM 309 NZ LYS A 97 6.930 11.589 -3.860 1.00 1.00 N ATOM 0 H LYS A 97 10.184 9.680 1.404 1.00 1.00 H new ATOM 0 HA LYS A 97 7.796 7.997 1.453 1.00 1.00 H new ATOM 0 HB2 LYS A 97 9.853 8.725 -0.687 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.525 7.619 -0.975 1.00 1.00 H new ATOM 0 HG2 LYS A 97 6.898 9.433 -0.327 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.240 10.536 -0.097 1.00 1.00 H new ATOM 0 HD2 LYS A 97 8.890 10.240 -2.509 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.538 9.149 -2.736 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.947 10.969 -2.087 1.00 1.00 H new ATOM 0 HE3 LYS A 97 7.292 12.062 -1.826 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.296 12.402 -3.994 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 7.889 11.844 -4.170 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.586 10.785 -4.423 1.00 1.00 H new ATOM 323 N GLY A 98 10.529 6.654 2.176 1.00 1.00 N ATOM 324 CA GLY A 98 11.202 5.404 2.584 1.00 1.00 C ATOM 325 C GLY A 98 12.680 5.290 2.175 1.00 1.00 C ATOM 326 O GLY A 98 13.297 4.250 2.416 1.00 1.00 O ATOM 0 H GLY A 98 10.953 7.485 2.588 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.134 5.311 3.668 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.658 4.562 2.157 1.00 1.00 H new ATOM 330 N GLY A 99 13.250 6.326 1.544 1.00 1.00 N ATOM 331 CA GLY A 99 14.665 6.373 1.143 1.00 1.00 C ATOM 332 C GLY A 99 15.635 6.592 2.314 1.00 1.00 C ATOM 333 O GLY A 99 15.227 6.745 3.468 1.00 1.00 O ATOM 0 H GLY A 99 12.733 7.169 1.293 1.00 1.00 H new ATOM 0 HA2 GLY A 99 14.922 5.440 0.641 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.801 7.174 0.417 1.00 1.00 H new ATOM 337 N ASN A 100 16.939 6.624 2.013 1.00 1.00 N ATOM 338 CA ASN A 100 18.021 6.886 2.972 1.00 1.00 C ATOM 339 C ASN A 100 17.974 8.335 3.518 1.00 1.00 C ATOM 340 O ASN A 100 18.660 9.230 3.019 1.00 1.00 O ATOM 341 CB ASN A 100 19.366 6.536 2.299 1.00 1.00 C ATOM 342 CG ASN A 100 20.570 6.730 3.217 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.482 6.684 4.437 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.739 6.952 2.659 1.00 1.00 N ATOM 0 H ASN A 100 17.282 6.463 1.066 1.00 1.00 H new ATOM 0 HA ASN A 100 17.896 6.253 3.851 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.337 5.499 1.963 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.492 7.155 1.411 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.565 7.085 3.242 1.00 1.00 H new ATOM 0 HD22 ASN A 100 21.820 6.992 1.643 1.00 1.00 H new ATOM 351 N HIS A 101 17.149 8.564 4.548 1.00 1.00 N ATOM 352 CA HIS A 101 16.890 9.880 5.155 1.00 1.00 C ATOM 353 C HIS A 101 17.722 10.048 6.435 1.00 1.00 C ATOM 354 O HIS A 101 17.299 9.620 7.506 1.00 1.00 O ATOM 355 CB HIS A 101 15.367 10.036 5.363 1.00 1.00 C ATOM 356 CG HIS A 101 14.950 11.451 5.686 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.718 11.980 6.946 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.757 12.454 4.777 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.442 13.296 6.806 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.447 13.601 5.490 1.00 1.00 N ATOM 0 H HIS A 101 16.625 7.814 4.998 1.00 1.00 H new ATOM 0 HA HIS A 101 17.207 10.689 4.497 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.849 9.709 4.462 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.048 9.377 6.171 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.832 12.368 3.703 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.250 13.988 7.612 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.255 14.519 5.089 1.00 1.00 H new ATOM 369 N LYS A 102 18.903 10.662 6.329 1.00 1.00 N ATOM 370 CA LYS A 102 19.957 10.811 7.369 1.00 1.00 C ATOM 371 C LYS A 102 19.438 11.100 8.788 1.00 1.00 C ATOM 372 O LYS A 102 19.819 10.411 9.729 1.00 1.00 O ATOM 373 CB LYS A 102 20.966 11.849 6.823 1.00 1.00 C ATOM 374 CG LYS A 102 22.408 11.731 7.343 1.00 1.00 C ATOM 375 CD LYS A 102 22.594 12.293 8.753 1.00 1.00 C ATOM 376 CE LYS A 102 24.090 12.360 9.099 1.00 1.00 C ATOM 377 NZ LYS A 102 24.354 13.298 10.224 1.00 1.00 N ATOM 0 H LYS A 102 19.181 11.106 5.453 1.00 1.00 H new ATOM 0 HA LYS A 102 20.453 9.854 7.532 1.00 1.00 H new ATOM 0 HB2 LYS A 102 20.986 11.769 5.736 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.596 12.846 7.062 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.704 10.682 7.336 1.00 1.00 H new ATOM 0 HG3 LYS A 102 23.077 12.255 6.660 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.152 13.287 8.818 1.00 1.00 H new ATOM 0 HD3 LYS A 102 22.073 11.665 9.475 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.447 11.365 9.364 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.653 12.677 8.221 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.334 13.180 10.552 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 24.212 14.276 9.901 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 23.700 13.094 11.007 1.00 1.00 H new ATOM 391 N THR A 103 18.490 12.023 8.940 1.00 1.00 N ATOM 392 CA THR A 103 17.842 12.348 10.234 1.00 1.00 C ATOM 393 C THR A 103 17.104 11.158 10.868 1.00 1.00 C ATOM 394 O THR A 103 17.211 10.934 12.068 1.00 1.00 O ATOM 395 CB THR A 103 16.872 13.535 10.049 1.00 1.00 C ATOM 396 OG1 THR A 103 17.558 14.591 9.406 1.00 1.00 O ATOM 397 CG2 THR A 103 16.299 14.081 11.358 1.00 1.00 C ATOM 0 H THR A 103 18.137 12.581 8.163 1.00 1.00 H new ATOM 0 HA THR A 103 18.642 12.615 10.925 1.00 1.00 H new ATOM 0 HB THR A 103 16.037 13.156 9.460 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.949 15.349 9.282 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.628 14.912 11.143 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.748 13.293 11.871 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.113 14.428 11.995 1.00 1.00 H new ATOM 405 N LEU A 104 16.408 10.344 10.062 1.00 1.00 N ATOM 406 CA LEU A 104 15.748 9.114 10.530 1.00 1.00 C ATOM 407 C LEU A 104 16.802 8.073 10.923 1.00 1.00 C ATOM 408 O LEU A 104 16.671 7.441 11.962 1.00 1.00 O ATOM 409 CB LEU A 104 14.837 8.566 9.408 1.00 1.00 C ATOM 410 CG LEU A 104 13.975 7.355 9.817 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.871 7.754 10.792 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.311 6.744 8.588 1.00 1.00 C ATOM 0 H LEU A 104 16.286 10.519 9.065 1.00 1.00 H new ATOM 0 HA LEU A 104 15.139 9.335 11.407 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.179 9.366 9.069 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.459 8.283 8.559 1.00 1.00 H new ATOM 0 HG LEU A 104 14.641 6.638 10.297 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.285 6.874 11.057 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.316 8.178 11.692 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.223 8.495 10.324 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.705 5.890 8.889 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.676 7.489 8.109 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.077 6.416 7.886 1.00 1.00 H new ATOM 424 N LYS A 105 17.871 7.919 10.128 1.00 1.00 N ATOM 425 CA LYS A 105 18.983 7.002 10.429 1.00 1.00 C ATOM 426 C LYS A 105 19.612 7.283 11.789 1.00 1.00 C ATOM 427 O LYS A 105 19.809 6.359 12.574 1.00 1.00 O ATOM 428 CB LYS A 105 20.041 7.080 9.319 1.00 1.00 C ATOM 429 CG LYS A 105 20.883 5.799 9.264 1.00 1.00 C ATOM 430 CD LYS A 105 21.926 5.859 8.138 1.00 1.00 C ATOM 431 CE LYS A 105 22.749 4.562 8.115 1.00 1.00 C ATOM 432 NZ LYS A 105 23.773 4.579 7.034 1.00 1.00 N ATOM 0 H LYS A 105 17.990 8.429 9.253 1.00 1.00 H new ATOM 0 HA LYS A 105 18.575 5.992 10.471 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.552 7.239 8.358 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.691 7.938 9.492 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.386 5.652 10.220 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.230 4.940 9.111 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.429 6.001 7.178 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.585 6.715 8.286 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.239 4.425 9.079 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.083 3.711 7.972 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.309 3.688 7.049 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.303 4.685 6.112 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.423 5.376 7.184 1.00 1.00 H new ATOM 446 N GLU A 106 19.830 8.561 12.102 1.00 1.00 N ATOM 447 CA GLU A 106 20.260 8.968 13.438 1.00 1.00 C ATOM 448 C GLU A 106 19.284 8.522 14.523 1.00 1.00 C ATOM 449 O GLU A 106 19.696 7.950 15.526 1.00 1.00 O ATOM 450 CB GLU A 106 20.481 10.487 13.516 1.00 1.00 C ATOM 451 CG GLU A 106 21.905 10.822 13.084 1.00 1.00 C ATOM 452 CD GLU A 106 22.225 12.317 13.252 1.00 1.00 C ATOM 453 OE1 GLU A 106 22.253 12.807 14.410 1.00 1.00 O ATOM 454 OE2 GLU A 106 22.484 13.002 12.234 1.00 1.00 O ATOM 0 H GLU A 106 19.715 9.333 11.446 1.00 1.00 H new ATOM 0 HA GLU A 106 21.210 8.466 13.621 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.766 11.002 12.875 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.307 10.838 14.533 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.609 10.233 13.671 1.00 1.00 H new ATOM 0 HG3 GLU A 106 22.043 10.537 12.041 1.00 1.00 H new ATOM 461 N TRP A 107 17.981 8.709 14.311 1.00 1.00 N ATOM 462 CA TRP A 107 16.960 8.271 15.270 1.00 1.00 C ATOM 463 C TRP A 107 16.968 6.746 15.468 1.00 1.00 C ATOM 464 O TRP A 107 16.906 6.277 16.604 1.00 1.00 O ATOM 465 CB TRP A 107 15.570 8.790 14.859 1.00 1.00 C ATOM 466 CG TRP A 107 15.369 10.282 14.813 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.306 11.232 15.045 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.145 11.025 14.495 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.756 12.491 14.908 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.430 12.420 14.560 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.818 10.664 14.159 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.467 13.402 14.308 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.830 11.647 13.933 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.154 13.016 14.005 1.00 1.00 C ATOM 0 H TRP A 107 17.604 9.163 13.479 1.00 1.00 H new ATOM 0 HA TRP A 107 17.207 8.707 16.238 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.340 8.389 13.872 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.838 8.373 15.551 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.336 11.033 15.301 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.269 13.362 15.047 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.557 9.619 14.074 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.732 14.448 14.346 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.818 11.347 13.703 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.395 13.764 13.828 1.00 1.00 H new ATOM 485 N LYS A 108 17.119 5.958 14.388 1.00 1.00 N ATOM 486 CA LYS A 108 17.222 4.483 14.437 1.00 1.00 C ATOM 487 C LYS A 108 18.454 4.049 15.235 1.00 1.00 C ATOM 488 O LYS A 108 18.358 3.152 16.065 1.00 1.00 O ATOM 489 CB LYS A 108 17.233 3.881 13.013 1.00 1.00 C ATOM 490 CG LYS A 108 15.931 4.154 12.244 1.00 1.00 C ATOM 491 CD LYS A 108 15.912 3.551 10.825 1.00 1.00 C ATOM 492 CE LYS A 108 15.021 2.303 10.793 1.00 1.00 C ATOM 493 NZ LYS A 108 15.011 1.626 9.463 1.00 1.00 N ATOM 0 H LYS A 108 17.174 6.331 13.440 1.00 1.00 H new ATOM 0 HA LYS A 108 16.341 4.098 14.951 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.073 4.294 12.455 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.392 2.805 13.079 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.093 3.751 12.812 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.780 5.231 12.174 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.543 4.289 10.113 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.925 3.292 10.518 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.365 1.599 11.550 1.00 1.00 H new ATOM 0 HE3 LYS A 108 14.002 2.584 11.059 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.247 0.920 9.438 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.854 2.332 8.715 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 15.924 1.153 9.307 1.00 1.00 H new ATOM 507 N ALA A 109 19.579 4.739 15.053 1.00 1.00 N ATOM 508 CA ALA A 109 20.815 4.479 15.794 1.00 1.00 C ATOM 509 C ALA A 109 20.710 4.859 17.288 1.00 1.00 C ATOM 510 O ALA A 109 21.238 4.151 18.150 1.00 1.00 O ATOM 511 CB ALA A 109 21.948 5.247 15.100 1.00 1.00 C ATOM 0 H ALA A 109 19.660 5.502 14.381 1.00 1.00 H new ATOM 0 HA ALA A 109 21.016 3.408 15.784 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.884 5.073 15.631 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.044 4.902 14.071 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.721 6.313 15.105 1.00 1.00 H new ATOM 517 N LYS A 110 20.020 5.968 17.597 1.00 1.00 N ATOM 518 CA LYS A 110 19.911 6.540 18.955 1.00 1.00 C ATOM 519 C LYS A 110 18.846 5.876 19.843 1.00 1.00 C ATOM 520 O LYS A 110 19.067 5.761 21.050 1.00 1.00 O ATOM 521 CB LYS A 110 19.645 8.052 18.853 1.00 1.00 C ATOM 522 CG LYS A 110 20.876 8.823 18.350 1.00 1.00 C ATOM 523 CD LYS A 110 20.525 10.286 18.036 1.00 1.00 C ATOM 524 CE LYS A 110 21.672 10.954 17.264 1.00 1.00 C ATOM 525 NZ LYS A 110 21.412 12.399 17.015 1.00 1.00 N ATOM 0 H LYS A 110 19.510 6.506 16.897 1.00 1.00 H new ATOM 0 HA LYS A 110 20.864 6.343 19.446 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.807 8.228 18.178 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.352 8.435 19.831 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.663 8.789 19.104 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.270 8.341 17.455 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.608 10.329 17.448 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.336 10.829 18.962 1.00 1.00 H new ATOM 0 HE2 LYS A 110 22.599 10.845 17.826 1.00 1.00 H new ATOM 0 HE3 LYS A 110 21.814 10.442 16.312 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.758 12.656 16.069 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 20.390 12.583 17.071 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 21.906 12.969 17.731 1.00 1.00 H new ATOM 539 N TRP A 111 17.737 5.408 19.259 1.00 1.00 N ATOM 540 CA TRP A 111 16.556 4.910 19.996 1.00 1.00 C ATOM 541 C TRP A 111 16.040 3.529 19.549 1.00 1.00 C ATOM 542 O TRP A 111 15.132 2.981 20.177 1.00 1.00 O ATOM 543 CB TRP A 111 15.454 5.977 19.949 1.00 1.00 C ATOM 544 CG TRP A 111 15.835 7.236 20.674 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.998 7.341 22.013 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.217 8.537 20.131 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.456 8.603 22.333 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.645 9.373 21.207 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.280 9.090 18.836 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.145 10.669 21.004 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.797 10.384 18.618 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.226 11.176 19.698 1.00 1.00 C ATOM 0 H TRP A 111 17.627 5.361 18.246 1.00 1.00 H new ATOM 0 HA TRP A 111 16.875 4.740 21.024 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.229 6.215 18.909 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.542 5.572 20.388 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.799 6.554 22.726 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.632 8.925 23.285 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.926 8.512 17.995 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.464 11.269 21.843 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.864 10.770 17.612 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.615 12.168 19.523 1.00 1.00 H new ATOM 563 N GLY A 112 16.642 2.937 18.515 1.00 1.00 N ATOM 564 CA GLY A 112 16.370 1.578 18.037 1.00 1.00 C ATOM 565 C GLY A 112 15.510 1.568 16.768 1.00 1.00 C ATOM 566 O GLY A 112 14.448 2.195 16.750 1.00 1.00 O ATOM 0 H GLY A 112 17.360 3.409 17.966 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.313 1.070 17.838 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.864 1.014 18.821 1.00 1.00 H new ATOM 570 N PRO A 113 15.905 0.845 15.702 1.00 1.00 N ATOM 571 CA PRO A 113 15.170 0.842 14.437 1.00 1.00 C ATOM 572 C PRO A 113 13.742 0.304 14.560 1.00 1.00 C ATOM 573 O PRO A 113 12.843 0.834 13.914 1.00 1.00 O ATOM 574 CB PRO A 113 16.018 0.018 13.458 1.00 1.00 C ATOM 575 CG PRO A 113 16.975 -0.773 14.339 1.00 1.00 C ATOM 576 CD PRO A 113 17.139 0.086 15.579 1.00 1.00 C ATOM 0 HA PRO A 113 15.029 1.863 14.083 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.395 -0.645 12.857 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.560 0.662 12.765 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.570 -1.754 14.586 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.930 -0.939 13.840 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.308 -0.530 16.462 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.998 0.750 15.484 1.00 1.00 H new ATOM 584 N GLU A 114 13.502 -0.691 15.420 1.00 1.00 N ATOM 585 CA GLU A 114 12.166 -1.260 15.640 1.00 1.00 C ATOM 586 C GLU A 114 11.223 -0.272 16.340 1.00 1.00 C ATOM 587 O GLU A 114 10.054 -0.139 15.973 1.00 1.00 O ATOM 588 CB GLU A 114 12.275 -2.548 16.468 1.00 1.00 C ATOM 589 CG GLU A 114 12.969 -3.681 15.700 1.00 1.00 C ATOM 590 CD GLU A 114 12.997 -4.975 16.534 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.946 -5.171 17.333 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.070 -5.811 16.395 1.00 1.00 O ATOM 0 H GLU A 114 14.230 -1.127 15.986 1.00 1.00 H new ATOM 0 HA GLU A 114 11.742 -1.482 14.661 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.828 -2.342 17.384 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.277 -2.872 16.764 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.447 -3.861 14.760 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.987 -3.384 15.448 1.00 1.00 H new ATOM 599 N ALA A 115 11.753 0.472 17.316 1.00 1.00 N ATOM 600 CA ALA A 115 11.023 1.547 17.993 1.00 1.00 C ATOM 601 C ALA A 115 10.680 2.677 17.010 1.00 1.00 C ATOM 602 O ALA A 115 9.520 3.070 16.889 1.00 1.00 O ATOM 603 CB ALA A 115 11.873 2.057 19.162 1.00 1.00 C ATOM 0 H ALA A 115 12.705 0.344 17.660 1.00 1.00 H new ATOM 0 HA ALA A 115 10.078 1.166 18.379 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.342 2.858 19.676 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.060 1.240 19.859 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.822 2.436 18.783 1.00 1.00 H new ATOM 609 N VAL A 116 11.666 3.146 16.245 1.00 1.00 N ATOM 610 CA VAL A 116 11.479 4.211 15.253 1.00 1.00 C ATOM 611 C VAL A 116 10.519 3.794 14.135 1.00 1.00 C ATOM 612 O VAL A 116 9.644 4.570 13.770 1.00 1.00 O ATOM 613 CB VAL A 116 12.836 4.664 14.706 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.699 5.693 13.580 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.676 5.304 15.816 1.00 1.00 C ATOM 0 H VAL A 116 12.623 2.797 16.295 1.00 1.00 H new ATOM 0 HA VAL A 116 11.011 5.061 15.750 1.00 1.00 H new ATOM 0 HB VAL A 116 13.318 3.768 14.315 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.690 5.981 13.228 1.00 1.00 H new ATOM 0 HG12 VAL A 116 12.133 5.258 12.756 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.177 6.574 13.954 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.637 5.620 15.409 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.150 6.170 16.217 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.840 4.578 16.612 1.00 1.00 H new ATOM 625 N GLU A 117 10.593 2.565 13.620 1.00 1.00 N ATOM 626 CA GLU A 117 9.608 2.063 12.649 1.00 1.00 C ATOM 627 C GLU A 117 8.201 1.916 13.266 1.00 1.00 C ATOM 628 O GLU A 117 7.205 2.003 12.548 1.00 1.00 O ATOM 629 CB GLU A 117 10.087 0.743 12.023 1.00 1.00 C ATOM 630 CG GLU A 117 11.202 1.003 10.996 1.00 1.00 C ATOM 631 CD GLU A 117 11.819 -0.282 10.403 1.00 1.00 C ATOM 632 OE1 GLU A 117 11.162 -1.353 10.371 1.00 1.00 O ATOM 633 OE2 GLU A 117 12.976 -0.205 9.915 1.00 1.00 O ATOM 0 H GLU A 117 11.325 1.895 13.857 1.00 1.00 H new ATOM 0 HA GLU A 117 9.524 2.807 11.857 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.453 0.076 12.804 1.00 1.00 H new ATOM 0 HB3 GLU A 117 9.250 0.239 11.539 1.00 1.00 H new ATOM 0 HG2 GLU A 117 10.800 1.609 10.184 1.00 1.00 H new ATOM 0 HG3 GLU A 117 11.990 1.587 11.470 1.00 1.00 H new ATOM 640 N SER A 118 8.098 1.769 14.593 1.00 1.00 N ATOM 641 CA SER A 118 6.820 1.841 15.318 1.00 1.00 C ATOM 642 C SER A 118 6.302 3.286 15.480 1.00 1.00 C ATOM 643 O SER A 118 5.093 3.476 15.643 1.00 1.00 O ATOM 644 CB SER A 118 6.891 1.157 16.687 1.00 1.00 C ATOM 645 OG SER A 118 7.350 -0.183 16.587 1.00 1.00 O ATOM 0 H SER A 118 8.901 1.596 15.198 1.00 1.00 H new ATOM 0 HA SER A 118 6.107 1.299 14.696 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.557 1.721 17.340 1.00 1.00 H new ATOM 0 HB3 SER A 118 5.904 1.169 17.150 1.00 1.00 H new ATOM 0 HG SER A 118 8.293 -0.187 16.322 1.00 1.00 H new ATOM 651 N TRP A 119 7.164 4.314 15.386 1.00 1.00 N ATOM 652 CA TRP A 119 6.755 5.730 15.309 1.00 1.00 C ATOM 653 C TRP A 119 6.141 6.104 13.942 1.00 1.00 C ATOM 654 O TRP A 119 5.508 7.159 13.827 1.00 1.00 O ATOM 655 CB TRP A 119 7.938 6.685 15.582 1.00 1.00 C ATOM 656 CG TRP A 119 8.760 6.518 16.828 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.422 5.797 17.924 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.064 7.120 17.138 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.436 5.864 18.859 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.473 6.660 18.424 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.953 7.999 16.467 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.696 7.019 19.007 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.152 8.424 17.074 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.533 7.924 18.334 1.00 1.00 C ATOM 0 H TRP A 119 8.175 4.185 15.361 1.00 1.00 H new ATOM 0 HA TRP A 119 5.995 5.847 16.082 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.617 6.613 14.732 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.542 7.700 15.588 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.498 5.252 18.048 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.419 5.384 19.759 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.707 8.348 15.475 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 11.991 6.606 19.960 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.784 9.139 16.568 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.465 8.235 18.781 1.00 1.00 H new ATOM 675 N ALA A 120 6.336 5.282 12.903 1.00 1.00 N ATOM 676 CA ALA A 120 5.869 5.571 11.543 1.00 1.00 C ATOM 677 C ALA A 120 4.334 5.682 11.425 1.00 1.00 C ATOM 678 O ALA A 120 3.587 4.902 12.025 1.00 1.00 O ATOM 679 CB ALA A 120 6.397 4.504 10.573 1.00 1.00 C ATOM 0 H ALA A 120 6.826 4.391 12.984 1.00 1.00 H new ATOM 0 HA ALA A 120 6.266 6.552 11.281 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.047 4.724 9.564 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.487 4.507 10.587 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.033 3.523 10.878 1.00 1.00 H new ATOM 685 N THR A 121 3.868 6.591 10.562 1.00 1.00 N ATOM 686 CA THR A 121 2.460 6.774 10.162 1.00 1.00 C ATOM 687 C THR A 121 2.353 7.048 8.664 1.00 1.00 C ATOM 688 O THR A 121 2.896 8.018 8.141 1.00 1.00 O ATOM 689 CB THR A 121 1.770 7.912 10.943 1.00 1.00 C ATOM 690 OG1 THR A 121 2.633 9.002 11.216 1.00 1.00 O ATOM 691 CG2 THR A 121 1.216 7.444 12.283 1.00 1.00 C ATOM 0 H THR A 121 4.489 7.254 10.098 1.00 1.00 H new ATOM 0 HA THR A 121 1.947 5.843 10.402 1.00 1.00 H new ATOM 0 HB THR A 121 0.963 8.233 10.284 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.578 9.232 12.167 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.741 8.282 12.793 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.481 6.656 12.118 1.00 1.00 H new ATOM 0 HG23 THR A 121 2.029 7.059 12.898 1.00 1.00 H new ATOM 699 N LEU A 122 1.662 6.154 7.959 1.00 1.00 N ATOM 700 CA LEU A 122 1.376 6.268 6.528 1.00 1.00 C ATOM 701 C LEU A 122 0.346 7.381 6.275 1.00 1.00 C ATOM 702 O LEU A 122 -0.796 7.293 6.737 1.00 1.00 O ATOM 703 CB LEU A 122 0.861 4.904 6.037 1.00 1.00 C ATOM 704 CG LEU A 122 1.966 3.837 5.924 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.348 2.451 5.765 1.00 1.00 C ATOM 706 CD2 LEU A 122 2.858 4.091 4.705 1.00 1.00 C ATOM 0 H LEU A 122 1.275 5.308 8.377 1.00 1.00 H new ATOM 0 HA LEU A 122 2.278 6.536 5.978 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.091 4.547 6.721 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.389 5.032 5.063 1.00 1.00 H new ATOM 0 HG LEU A 122 2.561 3.892 6.835 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.140 1.706 5.686 1.00 1.00 H new ATOM 0 HD12 LEU A 122 0.726 2.229 6.632 1.00 1.00 H new ATOM 0 HD13 LEU A 122 0.736 2.427 4.863 1.00 1.00 H new ATOM 0 HD21 LEU A 122 3.629 3.322 4.651 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.253 4.062 3.799 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.328 5.070 4.796 1.00 1.00 H new ATOM 718 N LEU A 123 0.747 8.430 5.554 1.00 1.00 N ATOM 719 CA LEU A 123 -0.139 9.533 5.163 1.00 1.00 C ATOM 720 C LEU A 123 -1.009 9.155 3.942 1.00 1.00 C ATOM 721 O LEU A 123 -0.675 8.240 3.185 1.00 1.00 O ATOM 722 CB LEU A 123 0.698 10.797 4.877 1.00 1.00 C ATOM 723 CG LEU A 123 1.633 11.262 6.011 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.197 12.640 5.667 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.914 11.381 7.358 1.00 1.00 C ATOM 0 H LEU A 123 1.705 8.541 5.221 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.819 9.739 5.989 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.301 10.615 3.988 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.016 11.613 4.638 1.00 1.00 H new ATOM 0 HG LEU A 123 2.417 10.510 6.101 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.859 12.972 6.467 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.757 12.581 4.734 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.378 13.351 5.555 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.620 11.712 8.119 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.104 12.106 7.275 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.505 10.410 7.639 1.00 1.00 H new ATOM 737 N GLY A 124 -2.108 9.889 3.728 1.00 1.00 N ATOM 738 CA GLY A 124 -3.068 9.615 2.643 1.00 1.00 C ATOM 739 C GLY A 124 -4.038 10.766 2.337 1.00 1.00 C ATOM 740 O GLY A 124 -5.198 10.513 1.997 1.00 1.00 O ATOM 0 H GLY A 124 -2.360 10.693 4.303 1.00 1.00 H new ATOM 0 HA2 GLY A 124 -2.512 9.376 1.736 1.00 1.00 H new ATOM 0 HA3 GLY A 124 -3.648 8.730 2.904 1.00 1.00 H new ATOM 744 N HIS A 125 -3.583 12.017 2.485 1.00 1.00 N ATOM 745 CA HIS A 125 -4.374 13.248 2.313 1.00 1.00 C ATOM 746 C HIS A 125 -3.589 14.331 1.546 1.00 1.00 C ATOM 747 O HIS A 125 -2.383 14.527 1.830 1.00 1.00 O ATOM 748 CB HIS A 125 -4.842 13.784 3.672 1.00 1.00 C ATOM 749 CG HIS A 125 -5.562 12.788 4.549 1.00 1.00 C ATOM 750 ND1 HIS A 125 -6.737 12.121 4.246 1.00 1.00 N ATOM 751 CD2 HIS A 125 -5.180 12.402 5.808 1.00 1.00 C ATOM 752 CE1 HIS A 125 -7.058 11.334 5.294 1.00 1.00 C ATOM 753 NE2 HIS A 125 -6.123 11.491 6.257 1.00 1.00 N ATOM 0 H HIS A 125 -2.614 12.210 2.738 1.00 1.00 H new ATOM 0 HA HIS A 125 -5.249 12.992 1.716 1.00 1.00 H new ATOM 0 HB2 HIS A 125 -3.974 14.158 4.214 1.00 1.00 H new ATOM 0 HB3 HIS A 125 -5.502 14.635 3.500 1.00 1.00 H new ATOM 0 HD2 HIS A 125 -4.309 12.743 6.348 1.00 1.00 H new ATOM 0 HE1 HIS A 125 -7.920 10.686 5.353 1.00 1.00 H new ATOM 0 HE2 HIS A 125 -6.113 11.019 7.161 1.00 1.00 H new TER 762 HIS A 125