USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 522 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 31 GLN : amide:sc= -12.9! C(o=-17!,f=-24!) USER MOD Set 1.2: A 41 GLN : amide:sc= -4.54! C(o=-17!,f=-24!) USER MOD Single : A 1 MET CE :methyl 152:sc= -1.54 (180deg=-2.57!) USER MOD Single : A 1 MET N :NH3+ 142:sc= -0.356 (180deg=-1.69!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 70:sc= -1.26 USER MOD Single : A 9 THR OG1 : rot 6:sc= 0.501! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -90:sc= 0.76 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0497 USER MOD Single : A 25 ASN : amide:sc= -0.228 X(o=-0.23,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -134:sc= 0.0706 (180deg=-0.848) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN :FLIP amide:sc= -1.25 F(o=-3.1!,f=-1.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00021 X(o=-0.00021,f=-0.035) USER MOD Single : A 55 THR OG1 : rot 180:sc= -1.53! USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 15:sc= -1.54! USER MOD Single : A 60 ASN :FLIP amide:sc= -1.47! C(o=-2!,f=-1.5!) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -100:sc= -1.88! USER MOD Single : A 66 THR OG1 : rot 180:sc= -1.69 USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.296 F(o=-1.7,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.079 -8.891 10.313 1.00 0.00 N ATOM 2 CA MET A 1 1.122 -8.066 9.727 1.00 0.00 C ATOM 3 C MET A 1 0.787 -6.579 9.864 1.00 0.00 C ATOM 4 O MET A 1 -0.375 -6.189 9.756 1.00 0.00 O ATOM 5 CB MET A 1 1.282 -8.419 8.247 1.00 0.00 C ATOM 6 CG MET A 1 -0.066 -8.378 7.525 1.00 0.00 C ATOM 7 SD MET A 1 0.013 -9.349 6.030 1.00 0.00 S ATOM 8 CE MET A 1 0.377 -10.953 6.721 1.00 0.00 C ATOM 0 H1 MET A 1 -0.062 -9.739 9.728 1.00 0.00 H new ATOM 0 H2 MET A 1 0.360 -9.175 11.273 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.808 -8.350 10.358 1.00 0.00 H new ATOM 0 HA MET A 1 2.054 -8.260 10.258 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.973 -7.720 7.775 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.720 -9.413 8.152 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.849 -8.763 8.178 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.329 -7.348 7.286 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.013 -11.730 6.063 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.456 -11.070 6.821 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.090 -11.041 7.702 1.00 0.00 H new ATOM 16 N GLN A 2 1.825 -5.791 10.102 1.00 0.00 N ATOM 17 CA GLN A 2 1.654 -4.356 10.254 1.00 0.00 C ATOM 18 C GLN A 2 2.592 -3.605 9.306 1.00 0.00 C ATOM 19 O GLN A 2 3.753 -3.368 9.636 1.00 0.00 O ATOM 20 CB GLN A 2 1.884 -3.928 11.706 1.00 0.00 C ATOM 21 CG GLN A 2 0.929 -4.660 12.651 1.00 0.00 C ATOM 22 CD GLN A 2 1.308 -4.412 14.112 1.00 0.00 C ATOM 23 OE1 GLN A 2 2.140 -5.092 14.689 1.00 0.00 O ATOM 24 NE2 GLN A 2 0.650 -3.403 14.677 1.00 0.00 N ATOM 0 H GLN A 2 2.787 -6.119 10.193 1.00 0.00 H new ATOM 0 HA GLN A 2 0.627 -4.103 9.992 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.915 -4.137 11.992 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.739 -2.852 11.799 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -0.093 -4.323 12.474 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.953 -5.729 12.442 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.034 -2.874 14.136 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.830 -3.158 15.651 1.00 0.00 H new ATOM 31 N ILE A 3 2.055 -3.254 8.148 1.00 0.00 N ATOM 32 CA ILE A 3 2.828 -2.536 7.151 1.00 0.00 C ATOM 33 C ILE A 3 2.825 -1.043 7.485 1.00 0.00 C ATOM 34 O ILE A 3 2.288 -0.635 8.514 1.00 0.00 O ATOM 35 CB ILE A 3 2.315 -2.851 5.744 1.00 0.00 C ATOM 36 CG1 ILE A 3 0.794 -2.704 5.670 1.00 0.00 C ATOM 37 CG2 ILE A 3 2.779 -4.237 5.290 1.00 0.00 C ATOM 38 CD1 ILE A 3 0.380 -1.906 4.431 1.00 0.00 C ATOM 0 H ILE A 3 1.092 -3.454 7.878 1.00 0.00 H new ATOM 0 HA ILE A 3 3.867 -2.865 7.168 1.00 0.00 H new ATOM 0 HB ILE A 3 2.743 -2.125 5.053 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.331 -3.690 5.643 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.429 -2.204 6.567 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.401 -4.437 4.287 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.868 -4.271 5.281 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.398 -4.992 5.978 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.706 -1.816 4.402 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.825 -0.912 4.473 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.725 -2.421 3.534 1.00 0.00 H new ATOM 49 N PHE A 4 3.430 -0.268 6.598 1.00 0.00 N ATOM 50 CA PHE A 4 3.504 1.171 6.786 1.00 0.00 C ATOM 51 C PHE A 4 3.412 1.904 5.447 1.00 0.00 C ATOM 52 O PHE A 4 3.136 1.292 4.417 1.00 0.00 O ATOM 53 CB PHE A 4 4.860 1.470 7.427 1.00 0.00 C ATOM 54 CG PHE A 4 5.167 0.619 8.661 1.00 0.00 C ATOM 55 CD1 PHE A 4 4.682 0.985 9.877 1.00 0.00 C ATOM 56 CD2 PHE A 4 5.924 -0.505 8.541 1.00 0.00 C ATOM 57 CE1 PHE A 4 4.967 0.195 11.023 1.00 0.00 C ATOM 58 CE2 PHE A 4 6.209 -1.294 9.686 1.00 0.00 C ATOM 59 CZ PHE A 4 5.724 -0.927 10.902 1.00 0.00 C ATOM 0 H PHE A 4 3.874 -0.610 5.746 1.00 0.00 H new ATOM 0 HA PHE A 4 2.677 1.508 7.411 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.643 1.312 6.686 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.894 2.523 7.707 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.080 1.877 9.972 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.308 -0.797 7.575 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.582 0.486 11.989 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.811 -2.186 9.591 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.941 -1.528 11.773 1.00 0.00 H new ATOM 68 N VAL A 5 3.650 3.207 5.505 1.00 0.00 N ATOM 69 CA VAL A 5 3.599 4.030 4.309 1.00 0.00 C ATOM 70 C VAL A 5 4.564 5.208 4.464 1.00 0.00 C ATOM 71 O VAL A 5 4.648 5.809 5.533 1.00 0.00 O ATOM 72 CB VAL A 5 2.158 4.471 4.038 1.00 0.00 C ATOM 73 CG1 VAL A 5 2.108 5.551 2.956 1.00 0.00 C ATOM 74 CG2 VAL A 5 1.282 3.275 3.659 1.00 0.00 C ATOM 0 H VAL A 5 3.878 3.712 6.361 1.00 0.00 H new ATOM 0 HA VAL A 5 3.920 3.458 3.438 1.00 0.00 H new ATOM 0 HB VAL A 5 1.761 4.901 4.958 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.073 5.846 2.784 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.683 6.418 3.281 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.533 5.160 2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.263 3.615 3.472 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.679 2.804 2.760 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.279 2.553 4.476 1.00 0.00 H new ATOM 84 N LYS A 6 5.267 5.501 3.380 1.00 0.00 N ATOM 85 CA LYS A 6 6.222 6.596 3.381 1.00 0.00 C ATOM 86 C LYS A 6 5.672 7.750 2.542 1.00 0.00 C ATOM 87 O LYS A 6 5.507 7.617 1.329 1.00 0.00 O ATOM 88 CB LYS A 6 7.599 6.106 2.926 1.00 0.00 C ATOM 89 CG LYS A 6 8.451 5.677 4.122 1.00 0.00 C ATOM 90 CD LYS A 6 9.589 6.668 4.370 1.00 0.00 C ATOM 91 CE LYS A 6 10.884 6.193 3.710 1.00 0.00 C ATOM 92 NZ LYS A 6 11.900 7.269 3.725 1.00 0.00 N ATOM 0 H LYS A 6 5.194 4.999 2.495 1.00 0.00 H new ATOM 0 HA LYS A 6 6.362 6.977 4.392 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.482 5.268 2.239 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.108 6.899 2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.825 5.607 5.012 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.862 4.684 3.942 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.315 7.647 3.978 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.745 6.786 5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.266 5.317 4.234 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.685 5.888 2.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.773 6.929 3.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.539 8.094 3.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.103 7.541 4.708 1.00 0.00 H new ATOM 102 N THR A 7 5.401 8.857 3.219 1.00 0.00 N ATOM 103 CA THR A 7 4.872 10.033 2.549 1.00 0.00 C ATOM 104 C THR A 7 6.009 10.973 2.144 1.00 0.00 C ATOM 105 O THR A 7 7.155 10.775 2.546 1.00 0.00 O ATOM 106 CB THR A 7 3.847 10.685 3.480 1.00 0.00 C ATOM 107 OG1 THR A 7 4.507 10.736 4.741 1.00 0.00 O ATOM 108 CG2 THR A 7 2.631 9.789 3.730 1.00 0.00 C ATOM 0 H THR A 7 5.538 8.964 4.224 1.00 0.00 H new ATOM 0 HA THR A 7 4.367 9.766 1.621 1.00 0.00 H new ATOM 0 HB THR A 7 3.518 11.632 3.052 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.233 11.394 4.704 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.935 10.298 4.396 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.136 9.575 2.783 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.955 8.855 4.189 1.00 0.00 H new ATOM 116 N LEU A 8 5.653 11.975 1.355 1.00 0.00 N ATOM 117 CA LEU A 8 6.629 12.946 0.892 1.00 0.00 C ATOM 118 C LEU A 8 7.367 13.536 2.096 1.00 0.00 C ATOM 119 O LEU A 8 8.565 13.804 2.024 1.00 0.00 O ATOM 120 CB LEU A 8 5.960 13.999 0.006 1.00 0.00 C ATOM 121 CG LEU A 8 5.950 13.703 -1.495 1.00 0.00 C ATOM 122 CD1 LEU A 8 7.343 13.892 -2.100 1.00 0.00 C ATOM 123 CD2 LEU A 8 5.388 12.309 -1.776 1.00 0.00 C ATOM 0 H LEU A 8 4.702 12.136 1.024 1.00 0.00 H new ATOM 0 HA LEU A 8 7.377 12.463 0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.930 14.124 0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.464 14.952 0.165 1.00 0.00 H new ATOM 0 HG LEU A 8 5.288 14.420 -1.980 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.308 13.675 -3.168 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.669 14.921 -1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.045 13.214 -1.615 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.392 12.125 -2.850 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.004 11.561 -1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.366 12.246 -1.401 1.00 0.00 H new ATOM 134 N THR A 9 6.620 13.720 3.176 1.00 0.00 N ATOM 135 CA THR A 9 7.188 14.272 4.393 1.00 0.00 C ATOM 136 C THR A 9 7.941 13.189 5.170 1.00 0.00 C ATOM 137 O THR A 9 8.495 13.456 6.235 1.00 0.00 O ATOM 138 CB THR A 9 6.055 14.917 5.193 1.00 0.00 C ATOM 139 OG1 THR A 9 6.615 15.118 6.488 1.00 0.00 O ATOM 140 CG2 THR A 9 4.889 13.957 5.436 1.00 0.00 C ATOM 0 H THR A 9 5.626 13.496 3.232 1.00 0.00 H new ATOM 0 HA THR A 9 7.927 15.041 4.171 1.00 0.00 H new ATOM 0 HB THR A 9 5.694 15.799 4.664 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.565 14.877 6.475 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.113 14.465 6.008 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.481 13.631 4.479 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.242 13.090 5.994 1.00 0.00 H new ATOM 148 N GLY A 10 7.936 11.991 4.605 1.00 0.00 N ATOM 149 CA GLY A 10 8.612 10.866 5.231 1.00 0.00 C ATOM 150 C GLY A 10 7.721 10.213 6.291 1.00 0.00 C ATOM 151 O GLY A 10 8.034 9.132 6.788 1.00 0.00 O ATOM 0 H GLY A 10 7.475 11.774 3.721 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.880 10.130 4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.541 11.205 5.690 1.00 0.00 H new ATOM 155 N LYS A 11 6.631 10.897 6.605 1.00 0.00 N ATOM 156 CA LYS A 11 5.693 10.396 7.596 1.00 0.00 C ATOM 157 C LYS A 11 5.537 8.884 7.425 1.00 0.00 C ATOM 158 O LYS A 11 5.446 8.388 6.303 1.00 0.00 O ATOM 159 CB LYS A 11 4.373 11.164 7.519 1.00 0.00 C ATOM 160 CG LYS A 11 3.962 11.687 8.898 1.00 0.00 C ATOM 161 CD LYS A 11 4.266 13.181 9.031 1.00 0.00 C ATOM 162 CE LYS A 11 3.057 14.025 8.624 1.00 0.00 C ATOM 163 NZ LYS A 11 2.184 14.278 9.792 1.00 0.00 N ATOM 0 H LYS A 11 6.376 11.794 6.191 1.00 0.00 H new ATOM 0 HA LYS A 11 6.075 10.565 8.603 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.473 11.998 6.825 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.592 10.514 7.125 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.897 11.514 9.054 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.492 11.134 9.673 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.543 13.409 10.060 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.121 13.439 8.406 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.393 14.972 8.202 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.493 13.511 7.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.368 14.852 9.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.849 13.372 10.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.721 14.788 10.523 1.00 0.00 H new ATOM 173 N THR A 12 5.509 8.193 8.556 1.00 0.00 N ATOM 174 CA THR A 12 5.365 6.748 8.546 1.00 0.00 C ATOM 175 C THR A 12 3.998 6.344 9.103 1.00 0.00 C ATOM 176 O THR A 12 3.804 6.315 10.317 1.00 0.00 O ATOM 177 CB THR A 12 6.539 6.150 9.324 1.00 0.00 C ATOM 178 OG1 THR A 12 7.655 6.320 8.453 1.00 0.00 O ATOM 179 CG2 THR A 12 6.422 4.633 9.487 1.00 0.00 C ATOM 0 H THR A 12 5.584 8.608 9.485 1.00 0.00 H new ATOM 0 HA THR A 12 5.396 6.355 7.530 1.00 0.00 H new ATOM 0 HB THR A 12 6.598 6.617 10.307 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.461 5.961 8.880 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.280 4.260 10.046 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.506 4.395 10.027 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.397 4.162 8.504 1.00 0.00 H new ATOM 187 N ILE A 13 3.088 6.043 8.189 1.00 0.00 N ATOM 188 CA ILE A 13 1.745 5.643 8.575 1.00 0.00 C ATOM 189 C ILE A 13 1.674 4.116 8.645 1.00 0.00 C ATOM 190 O ILE A 13 1.851 3.435 7.636 1.00 0.00 O ATOM 191 CB ILE A 13 0.711 6.264 7.633 1.00 0.00 C ATOM 192 CG1 ILE A 13 0.538 7.757 7.917 1.00 0.00 C ATOM 193 CG2 ILE A 13 -0.619 5.510 7.705 1.00 0.00 C ATOM 194 CD1 ILE A 13 1.529 8.589 7.100 1.00 0.00 C ATOM 0 H ILE A 13 3.254 6.068 7.183 1.00 0.00 H new ATOM 0 HA ILE A 13 1.505 6.020 9.569 1.00 0.00 H new ATOM 0 HB ILE A 13 1.080 6.170 6.612 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.481 8.061 7.678 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.686 7.948 8.980 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.336 5.972 7.026 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -0.464 4.470 7.417 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -1.006 5.550 8.723 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.385 9.647 7.321 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.547 8.300 7.359 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.362 8.414 6.037 1.00 0.00 H new ATOM 205 N THR A 14 1.414 3.624 9.847 1.00 0.00 N ATOM 206 CA THR A 14 1.317 2.190 10.064 1.00 0.00 C ATOM 207 C THR A 14 -0.051 1.673 9.611 1.00 0.00 C ATOM 208 O THR A 14 -1.043 2.398 9.673 1.00 0.00 O ATOM 209 CB THR A 14 1.612 1.913 11.539 1.00 0.00 C ATOM 210 OG1 THR A 14 2.826 2.617 11.787 1.00 0.00 O ATOM 211 CG2 THR A 14 1.971 0.448 11.800 1.00 0.00 C ATOM 0 H THR A 14 1.267 4.192 10.681 1.00 0.00 H new ATOM 0 HA THR A 14 2.049 1.650 9.464 1.00 0.00 H new ATOM 0 HB THR A 14 0.745 2.187 12.140 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.588 2.028 11.606 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.171 0.306 12.862 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.140 -0.190 11.499 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.858 0.183 11.225 1.00 0.00 H new ATOM 219 N LEU A 15 -0.059 0.425 9.165 1.00 0.00 N ATOM 220 CA LEU A 15 -1.288 -0.196 8.702 1.00 0.00 C ATOM 221 C LEU A 15 -1.296 -1.669 9.114 1.00 0.00 C ATOM 222 O LEU A 15 -0.250 -2.234 9.431 1.00 0.00 O ATOM 223 CB LEU A 15 -1.466 0.023 7.199 1.00 0.00 C ATOM 224 CG LEU A 15 -1.238 1.451 6.697 1.00 0.00 C ATOM 225 CD1 LEU A 15 -0.791 1.454 5.235 1.00 0.00 C ATOM 226 CD2 LEU A 15 -2.480 2.316 6.920 1.00 0.00 C ATOM 0 H LEU A 15 0.766 -0.172 9.115 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.152 0.272 9.173 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.780 -0.640 6.672 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.476 -0.280 6.925 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.430 1.893 7.280 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.636 2.481 4.904 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.141 0.897 5.138 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.559 0.986 4.619 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.291 3.325 6.555 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.324 1.887 6.380 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.711 2.353 7.985 1.00 0.00 H new ATOM 237 N GLU A 16 -2.486 -2.250 9.095 1.00 0.00 N ATOM 238 CA GLU A 16 -2.644 -3.647 9.462 1.00 0.00 C ATOM 239 C GLU A 16 -3.481 -4.381 8.412 1.00 0.00 C ATOM 240 O GLU A 16 -4.572 -4.865 8.711 1.00 0.00 O ATOM 241 CB GLU A 16 -3.267 -3.782 10.852 1.00 0.00 C ATOM 242 CG GLU A 16 -3.190 -5.226 11.351 1.00 0.00 C ATOM 243 CD GLU A 16 -3.375 -5.294 12.868 1.00 0.00 C ATOM 244 OE1 GLU A 16 -4.214 -4.516 13.373 1.00 0.00 O ATOM 245 OE2 GLU A 16 -2.673 -6.120 13.489 1.00 0.00 O ATOM 0 H GLU A 16 -3.351 -1.778 8.831 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.656 -4.107 9.497 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.751 -3.124 11.551 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.308 -3.460 10.821 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.957 -5.825 10.861 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.227 -5.657 11.079 1.00 0.00 H new ATOM 250 N VAL A 17 -2.939 -4.438 7.204 1.00 0.00 N ATOM 251 CA VAL A 17 -3.623 -5.104 6.109 1.00 0.00 C ATOM 252 C VAL A 17 -3.259 -6.590 6.114 1.00 0.00 C ATOM 253 O VAL A 17 -2.606 -7.070 7.040 1.00 0.00 O ATOM 254 CB VAL A 17 -3.290 -4.412 4.786 1.00 0.00 C ATOM 255 CG1 VAL A 17 -4.057 -3.095 4.648 1.00 0.00 C ATOM 256 CG2 VAL A 17 -1.783 -4.185 4.650 1.00 0.00 C ATOM 0 H VAL A 17 -2.035 -4.034 6.960 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.703 -5.033 6.235 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.604 -5.070 3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.802 -2.623 3.699 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.128 -3.293 4.679 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.787 -2.429 5.468 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.574 -3.692 3.701 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.434 -3.557 5.470 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.266 -5.144 4.682 1.00 0.00 H new ATOM 266 N GLU A 18 -3.696 -7.278 5.069 1.00 0.00 N ATOM 267 CA GLU A 18 -3.425 -8.700 4.942 1.00 0.00 C ATOM 268 C GLU A 18 -2.862 -9.010 3.554 1.00 0.00 C ATOM 269 O GLU A 18 -2.848 -8.147 2.678 1.00 0.00 O ATOM 270 CB GLU A 18 -4.682 -9.526 5.222 1.00 0.00 C ATOM 271 CG GLU A 18 -4.583 -10.235 6.574 1.00 0.00 C ATOM 272 CD GLU A 18 -5.872 -10.062 7.379 1.00 0.00 C ATOM 273 OE1 GLU A 18 -5.959 -9.044 8.100 1.00 0.00 O ATOM 274 OE2 GLU A 18 -6.741 -10.951 7.256 1.00 0.00 O ATOM 0 H GLU A 18 -4.236 -6.877 4.302 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.678 -8.976 5.686 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.558 -8.877 5.211 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.821 -10.262 4.431 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.386 -11.296 6.419 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.741 -9.834 7.138 1.00 0.00 H new ATOM 279 N PRO A 19 -2.398 -10.279 3.392 1.00 0.00 N ATOM 280 CA PRO A 19 -1.836 -10.713 2.125 1.00 0.00 C ATOM 281 C PRO A 19 -2.936 -10.946 1.087 1.00 0.00 C ATOM 282 O PRO A 19 -2.702 -10.810 -0.112 1.00 0.00 O ATOM 283 CB PRO A 19 -1.054 -11.975 2.454 1.00 0.00 C ATOM 284 CG PRO A 19 -1.585 -12.457 3.794 1.00 0.00 C ATOM 285 CD PRO A 19 -2.398 -11.328 4.407 1.00 0.00 C ATOM 0 HA PRO A 19 -1.186 -9.963 1.674 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.193 -12.733 1.683 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.015 -11.769 2.509 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.203 -13.345 3.662 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.762 -12.736 4.452 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.412 -11.652 4.642 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.952 -10.978 5.338 1.00 0.00 H new ATOM 290 N SER A 20 -4.113 -11.293 1.587 1.00 0.00 N ATOM 291 CA SER A 20 -5.250 -11.546 0.718 1.00 0.00 C ATOM 292 C SER A 20 -5.949 -10.229 0.374 1.00 0.00 C ATOM 293 O SER A 20 -6.773 -10.179 -0.537 1.00 0.00 O ATOM 294 CB SER A 20 -6.237 -12.516 1.372 1.00 0.00 C ATOM 295 OG SER A 20 -5.750 -13.854 1.372 1.00 0.00 O ATOM 0 H SER A 20 -4.304 -11.405 2.583 1.00 0.00 H new ATOM 0 HA SER A 20 -4.884 -12.006 -0.200 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.430 -12.200 2.397 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.189 -12.477 0.842 1.00 0.00 H new ATOM 0 HG SER A 20 -6.408 -14.442 1.799 1.00 0.00 H new ATOM 300 N ASP A 21 -5.593 -9.195 1.122 1.00 0.00 N ATOM 301 CA ASP A 21 -6.175 -7.880 0.908 1.00 0.00 C ATOM 302 C ASP A 21 -5.741 -7.352 -0.460 1.00 0.00 C ATOM 303 O ASP A 21 -5.126 -8.075 -1.243 1.00 0.00 O ATOM 304 CB ASP A 21 -5.701 -6.888 1.971 1.00 0.00 C ATOM 305 CG ASP A 21 -6.762 -6.480 2.995 1.00 0.00 C ATOM 306 OD1 ASP A 21 -7.192 -7.377 3.754 1.00 0.00 O ATOM 307 OD2 ASP A 21 -7.119 -5.283 2.997 1.00 0.00 O ATOM 0 H ASP A 21 -4.909 -9.241 1.877 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.259 -7.978 0.965 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -4.855 -7.324 2.502 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.336 -5.991 1.472 1.00 0.00 H new ATOM 311 N THR A 22 -6.077 -6.094 -0.707 1.00 0.00 N ATOM 312 CA THR A 22 -5.729 -5.460 -1.967 1.00 0.00 C ATOM 313 C THR A 22 -5.125 -4.076 -1.719 1.00 0.00 C ATOM 314 O THR A 22 -5.189 -3.558 -0.606 1.00 0.00 O ATOM 315 CB THR A 22 -6.984 -5.428 -2.842 1.00 0.00 C ATOM 316 OG1 THR A 22 -7.377 -6.795 -2.936 1.00 0.00 O ATOM 317 CG2 THR A 22 -6.680 -5.028 -4.288 1.00 0.00 C ATOM 0 H THR A 22 -6.587 -5.497 -0.056 1.00 0.00 H new ATOM 0 HA THR A 22 -4.961 -6.025 -2.495 1.00 0.00 H new ATOM 0 HB THR A 22 -7.705 -4.730 -2.416 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.185 -6.866 -3.486 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.604 -5.021 -4.866 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.234 -4.033 -4.304 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.985 -5.744 -4.725 1.00 0.00 H new ATOM 325 N ILE A 23 -4.553 -3.518 -2.776 1.00 0.00 N ATOM 326 CA ILE A 23 -3.938 -2.204 -2.687 1.00 0.00 C ATOM 327 C ILE A 23 -5.024 -1.153 -2.449 1.00 0.00 C ATOM 328 O ILE A 23 -4.915 -0.339 -1.532 1.00 0.00 O ATOM 329 CB ILE A 23 -3.077 -1.931 -3.922 1.00 0.00 C ATOM 330 CG1 ILE A 23 -1.815 -2.795 -3.911 1.00 0.00 C ATOM 331 CG2 ILE A 23 -2.751 -0.441 -4.044 1.00 0.00 C ATOM 332 CD1 ILE A 23 -1.063 -2.655 -2.585 1.00 0.00 C ATOM 0 H ILE A 23 -4.502 -3.951 -3.698 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.258 -2.158 -1.837 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.650 -2.209 -4.807 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.084 -3.839 -4.072 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.164 -2.503 -4.735 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.138 -0.274 -4.930 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.677 0.128 -4.131 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.206 -0.114 -3.159 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.170 -3.280 -2.605 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.774 -1.614 -2.439 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.709 -2.971 -1.765 1.00 0.00 H new ATOM 343 N GLU A 24 -6.046 -1.204 -3.290 1.00 0.00 N ATOM 344 CA GLU A 24 -7.151 -0.266 -3.183 1.00 0.00 C ATOM 345 C GLU A 24 -7.738 -0.298 -1.771 1.00 0.00 C ATOM 346 O GLU A 24 -8.383 0.658 -1.342 1.00 0.00 O ATOM 347 CB GLU A 24 -8.225 -0.563 -4.231 1.00 0.00 C ATOM 348 CG GLU A 24 -8.921 -1.895 -3.941 1.00 0.00 C ATOM 349 CD GLU A 24 -10.417 -1.689 -3.692 1.00 0.00 C ATOM 350 OE1 GLU A 24 -11.131 -1.458 -4.691 1.00 0.00 O ATOM 351 OE2 GLU A 24 -10.810 -1.768 -2.509 1.00 0.00 O ATOM 0 H GLU A 24 -6.132 -1.880 -4.049 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.771 0.738 -3.375 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.961 0.241 -4.241 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.772 -0.593 -5.222 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.779 -2.574 -4.781 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.465 -2.366 -3.070 1.00 0.00 H new ATOM 356 N ASN A 25 -7.495 -1.406 -1.087 1.00 0.00 N ATOM 357 CA ASN A 25 -7.992 -1.574 0.268 1.00 0.00 C ATOM 358 C ASN A 25 -7.050 -0.867 1.243 1.00 0.00 C ATOM 359 O ASN A 25 -7.496 -0.281 2.229 1.00 0.00 O ATOM 360 CB ASN A 25 -8.049 -3.053 0.654 1.00 0.00 C ATOM 361 CG ASN A 25 -9.467 -3.607 0.500 1.00 0.00 C ATOM 362 OD1 ASN A 25 -10.176 -3.847 1.463 1.00 0.00 O ATOM 363 ND2 ASN A 25 -9.841 -3.794 -0.764 1.00 0.00 N ATOM 0 H ASN A 25 -6.960 -2.197 -1.446 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.995 -1.150 0.314 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.362 -3.622 0.028 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.717 -3.176 1.685 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.771 -4.159 -0.972 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.198 -3.572 -1.524 1.00 0.00 H new ATOM 369 N VAL A 26 -5.764 -0.944 0.935 1.00 0.00 N ATOM 370 CA VAL A 26 -4.755 -0.318 1.772 1.00 0.00 C ATOM 371 C VAL A 26 -4.866 1.203 1.648 1.00 0.00 C ATOM 372 O VAL A 26 -4.918 1.910 2.653 1.00 0.00 O ATOM 373 CB VAL A 26 -3.367 -0.848 1.405 1.00 0.00 C ATOM 374 CG1 VAL A 26 -2.273 -0.092 2.162 1.00 0.00 C ATOM 375 CG2 VAL A 26 -3.271 -2.353 1.657 1.00 0.00 C ATOM 0 H VAL A 26 -5.397 -1.431 0.117 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.918 -0.571 2.820 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.214 -0.677 0.339 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.297 -0.489 1.883 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.321 0.967 1.909 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.421 -0.215 3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.275 -2.704 1.388 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.456 -2.558 2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.014 -2.871 1.051 1.00 0.00 H new ATOM 385 N LYS A 27 -4.900 1.662 0.406 1.00 0.00 N ATOM 386 CA LYS A 27 -5.005 3.087 0.136 1.00 0.00 C ATOM 387 C LYS A 27 -6.263 3.637 0.811 1.00 0.00 C ATOM 388 O LYS A 27 -6.217 4.683 1.457 1.00 0.00 O ATOM 389 CB LYS A 27 -4.947 3.353 -1.369 1.00 0.00 C ATOM 390 CG LYS A 27 -3.565 3.019 -1.933 1.00 0.00 C ATOM 391 CD LYS A 27 -3.668 2.513 -3.373 1.00 0.00 C ATOM 392 CE LYS A 27 -3.771 3.679 -4.358 1.00 0.00 C ATOM 393 NZ LYS A 27 -5.138 3.766 -4.918 1.00 0.00 N ATOM 0 H LYS A 27 -4.857 1.073 -0.425 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.155 3.620 0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.705 2.756 -1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.181 4.399 -1.566 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.931 3.905 -1.900 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.088 2.262 -1.311 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.795 1.906 -3.612 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.541 1.869 -3.474 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.518 4.612 -3.854 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.049 3.547 -5.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.190 4.563 -5.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.366 2.882 -5.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.820 3.914 -4.147 1.00 0.00 H new ATOM 403 N ALA A 28 -7.356 2.910 0.639 1.00 0.00 N ATOM 404 CA ALA A 28 -8.623 3.312 1.222 1.00 0.00 C ATOM 405 C ALA A 28 -8.421 3.618 2.708 1.00 0.00 C ATOM 406 O ALA A 28 -9.136 4.441 3.279 1.00 0.00 O ATOM 407 CB ALA A 28 -9.665 2.215 0.990 1.00 0.00 C ATOM 0 H ALA A 28 -7.390 2.043 0.103 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.993 4.219 0.745 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.616 2.518 1.428 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.793 2.056 -0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.329 1.289 1.457 1.00 0.00 H new ATOM 413 N LYS A 29 -7.443 2.942 3.292 1.00 0.00 N ATOM 414 CA LYS A 29 -7.138 3.132 4.699 1.00 0.00 C ATOM 415 C LYS A 29 -6.339 4.425 4.873 1.00 0.00 C ATOM 416 O LYS A 29 -6.417 5.071 5.917 1.00 0.00 O ATOM 417 CB LYS A 29 -6.438 1.896 5.267 1.00 0.00 C ATOM 418 CG LYS A 29 -7.383 0.693 5.293 1.00 0.00 C ATOM 419 CD LYS A 29 -6.699 -0.530 5.907 1.00 0.00 C ATOM 420 CE LYS A 29 -7.657 -1.721 5.969 1.00 0.00 C ATOM 421 NZ LYS A 29 -7.765 -2.368 4.642 1.00 0.00 N ATOM 0 H LYS A 29 -6.851 2.261 2.816 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.056 3.244 5.276 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.561 1.661 4.664 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.084 2.106 6.276 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.276 0.940 5.867 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.709 0.461 4.279 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.822 -0.795 5.317 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.347 -0.289 6.910 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.302 -2.443 6.705 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.641 -1.387 6.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.766 -2.550 4.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.361 -1.742 3.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.244 -3.268 4.651 1.00 0.00 H new ATOM 431 N ILE A 30 -5.590 4.765 3.835 1.00 0.00 N ATOM 432 CA ILE A 30 -4.778 5.969 3.860 1.00 0.00 C ATOM 433 C ILE A 30 -5.677 7.190 3.655 1.00 0.00 C ATOM 434 O ILE A 30 -5.377 8.276 4.148 1.00 0.00 O ATOM 435 CB ILE A 30 -3.637 5.867 2.845 1.00 0.00 C ATOM 436 CG1 ILE A 30 -3.028 4.464 2.843 1.00 0.00 C ATOM 437 CG2 ILE A 30 -2.584 6.950 3.094 1.00 0.00 C ATOM 438 CD1 ILE A 30 -2.534 4.079 4.239 1.00 0.00 C ATOM 0 H ILE A 30 -5.528 4.227 2.971 1.00 0.00 H new ATOM 0 HA ILE A 30 -4.299 6.085 4.832 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.048 6.040 1.850 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.771 3.742 2.504 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.199 4.424 2.136 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.784 6.856 2.359 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.045 7.933 3.004 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.172 6.833 4.096 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.106 3.077 4.210 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.774 4.789 4.565 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.370 4.096 4.938 1.00 0.00 H new ATOM 449 N GLN A 31 -6.762 6.970 2.926 1.00 0.00 N ATOM 450 CA GLN A 31 -7.706 8.038 2.650 1.00 0.00 C ATOM 451 C GLN A 31 -8.221 8.644 3.958 1.00 0.00 C ATOM 452 O GLN A 31 -8.277 9.863 4.102 1.00 0.00 O ATOM 453 CB GLN A 31 -8.865 7.536 1.786 1.00 0.00 C ATOM 454 CG GLN A 31 -8.350 6.922 0.483 1.00 0.00 C ATOM 455 CD GLN A 31 -7.678 7.980 -0.394 1.00 0.00 C ATOM 456 OE1 GLN A 31 -8.296 8.925 -0.856 1.00 0.00 O ATOM 457 NE2 GLN A 31 -6.381 7.769 -0.599 1.00 0.00 N ATOM 0 H GLN A 31 -7.007 6.068 2.519 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.189 8.817 2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -9.441 6.794 2.339 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -9.540 8.362 1.561 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.640 6.126 0.708 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.178 6.466 -0.060 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -5.924 6.958 -0.183 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -5.843 8.419 -1.173 1.00 0.00 H new ATOM 464 N ASP A 32 -8.585 7.762 4.878 1.00 0.00 N ATOM 465 CA ASP A 32 -9.092 8.194 6.169 1.00 0.00 C ATOM 466 C ASP A 32 -7.918 8.418 7.125 1.00 0.00 C ATOM 467 O ASP A 32 -7.794 9.488 7.721 1.00 0.00 O ATOM 468 CB ASP A 32 -10.007 7.134 6.785 1.00 0.00 C ATOM 469 CG ASP A 32 -11.294 7.674 7.410 1.00 0.00 C ATOM 470 OD1 ASP A 32 -11.422 8.917 7.462 1.00 0.00 O ATOM 471 OD2 ASP A 32 -12.122 6.832 7.821 1.00 0.00 O ATOM 0 H ASP A 32 -8.539 6.751 4.755 1.00 0.00 H new ATOM 0 HA ASP A 32 -9.657 9.114 6.018 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -10.271 6.411 6.013 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.449 6.594 7.550 1.00 0.00 H new ATOM 475 N LYS A 33 -7.087 7.393 7.241 1.00 0.00 N ATOM 476 CA LYS A 33 -5.929 7.465 8.115 1.00 0.00 C ATOM 477 C LYS A 33 -5.286 8.847 7.989 1.00 0.00 C ATOM 478 O LYS A 33 -4.931 9.465 8.992 1.00 0.00 O ATOM 479 CB LYS A 33 -4.967 6.311 7.825 1.00 0.00 C ATOM 480 CG LYS A 33 -5.527 4.986 8.344 1.00 0.00 C ATOM 481 CD LYS A 33 -5.189 4.792 9.825 1.00 0.00 C ATOM 482 CE LYS A 33 -3.847 4.077 9.992 1.00 0.00 C ATOM 483 NZ LYS A 33 -3.588 3.789 11.420 1.00 0.00 N ATOM 0 H LYS A 33 -7.193 6.508 6.744 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.229 7.346 9.156 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.792 6.240 6.752 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.003 6.510 8.293 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.608 4.966 8.208 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.117 4.161 7.762 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.153 5.761 10.323 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.976 4.213 10.309 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.850 3.148 9.422 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.046 4.696 9.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.673 3.304 11.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.565 4.680 11.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.344 3.180 11.794 1.00 0.00 H new ATOM 493 N GLU A 34 -5.153 9.293 6.749 1.00 0.00 N ATOM 494 CA GLU A 34 -4.559 10.592 6.479 1.00 0.00 C ATOM 495 C GLU A 34 -5.651 11.644 6.280 1.00 0.00 C ATOM 496 O GLU A 34 -5.690 12.646 6.992 1.00 0.00 O ATOM 497 CB GLU A 34 -3.632 10.528 5.264 1.00 0.00 C ATOM 498 CG GLU A 34 -2.180 10.796 5.668 1.00 0.00 C ATOM 499 CD GLU A 34 -1.725 12.178 5.195 1.00 0.00 C ATOM 500 OE1 GLU A 34 -1.519 12.319 3.969 1.00 0.00 O ATOM 501 OE2 GLU A 34 -1.593 13.062 6.068 1.00 0.00 O ATOM 0 H GLU A 34 -5.447 8.778 5.919 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.957 10.881 7.340 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.708 9.547 4.795 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.948 11.261 4.522 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.082 10.728 6.751 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -1.533 10.030 5.241 1.00 0.00 H new ATOM 506 N GLY A 35 -6.513 11.381 5.308 1.00 0.00 N ATOM 507 CA GLY A 35 -7.603 12.293 5.007 1.00 0.00 C ATOM 508 C GLY A 35 -7.404 12.952 3.641 1.00 0.00 C ATOM 509 O GLY A 35 -7.789 14.103 3.441 1.00 0.00 O ATOM 0 H GLY A 35 -6.478 10.549 4.719 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.549 11.752 5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.664 13.060 5.779 1.00 0.00 H new ATOM 513 N ILE A 36 -6.803 12.194 2.735 1.00 0.00 N ATOM 514 CA ILE A 36 -6.550 12.690 1.393 1.00 0.00 C ATOM 515 C ILE A 36 -7.213 11.759 0.376 1.00 0.00 C ATOM 516 O ILE A 36 -7.300 10.553 0.598 1.00 0.00 O ATOM 517 CB ILE A 36 -5.048 12.879 1.167 1.00 0.00 C ATOM 518 CG1 ILE A 36 -4.536 14.124 1.893 1.00 0.00 C ATOM 519 CG2 ILE A 36 -4.718 12.909 -0.326 1.00 0.00 C ATOM 520 CD1 ILE A 36 -3.886 13.753 3.227 1.00 0.00 C ATOM 0 H ILE A 36 -6.484 11.240 2.904 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.996 13.676 1.260 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.528 12.022 1.594 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.813 14.644 1.265 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.362 14.814 2.066 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.645 13.044 -0.459 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.025 11.969 -0.785 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.249 13.735 -0.799 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.531 14.657 3.722 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.618 13.255 3.862 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.045 13.083 3.048 1.00 0.00 H new ATOM 531 N PRO A 37 -7.674 12.371 -0.748 1.00 0.00 N ATOM 532 CA PRO A 37 -8.327 11.610 -1.800 1.00 0.00 C ATOM 533 C PRO A 37 -7.307 10.812 -2.613 1.00 0.00 C ATOM 534 O PRO A 37 -6.111 11.098 -2.568 1.00 0.00 O ATOM 535 CB PRO A 37 -9.070 12.644 -2.630 1.00 0.00 C ATOM 536 CG PRO A 37 -8.434 13.984 -2.294 1.00 0.00 C ATOM 537 CD PRO A 37 -7.589 13.798 -1.044 1.00 0.00 C ATOM 0 HA PRO A 37 -9.016 10.861 -1.411 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -8.983 12.426 -3.694 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -10.133 12.646 -2.391 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.818 14.333 -3.123 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.201 14.740 -2.127 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -6.557 14.106 -1.214 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.969 14.397 -0.217 1.00 0.00 H new ATOM 542 N PRO A 38 -7.828 9.800 -3.356 1.00 0.00 N ATOM 543 CA PRO A 38 -6.976 8.958 -4.178 1.00 0.00 C ATOM 544 C PRO A 38 -6.527 9.699 -5.439 1.00 0.00 C ATOM 545 O PRO A 38 -5.816 9.138 -6.272 1.00 0.00 O ATOM 546 CB PRO A 38 -7.813 7.725 -4.480 1.00 0.00 C ATOM 547 CG PRO A 38 -9.255 8.124 -4.210 1.00 0.00 C ATOM 548 CD PRO A 38 -9.238 9.432 -3.433 1.00 0.00 C ATOM 0 HA PRO A 38 -6.049 8.680 -3.676 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.683 7.408 -5.515 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -7.515 6.887 -3.850 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.800 8.243 -5.146 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.766 7.348 -3.640 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.821 10.201 -3.940 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.670 9.308 -2.440 1.00 0.00 H new ATOM 553 N ASP A 39 -6.957 10.947 -5.540 1.00 0.00 N ATOM 554 CA ASP A 39 -6.609 11.770 -6.684 1.00 0.00 C ATOM 555 C ASP A 39 -5.157 12.235 -6.549 1.00 0.00 C ATOM 556 O ASP A 39 -4.524 12.603 -7.538 1.00 0.00 O ATOM 557 CB ASP A 39 -7.498 13.013 -6.762 1.00 0.00 C ATOM 558 CG ASP A 39 -8.727 12.874 -7.662 1.00 0.00 C ATOM 559 OD1 ASP A 39 -9.129 11.714 -7.898 1.00 0.00 O ATOM 560 OD2 ASP A 39 -9.237 13.931 -8.094 1.00 0.00 O ATOM 0 H ASP A 39 -7.545 11.409 -4.846 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.749 11.171 -7.584 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.830 13.267 -5.756 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -6.897 13.849 -7.120 1.00 0.00 H new ATOM 564 N GLN A 40 -4.671 12.203 -5.318 1.00 0.00 N ATOM 565 CA GLN A 40 -3.306 12.616 -5.040 1.00 0.00 C ATOM 566 C GLN A 40 -2.523 11.467 -4.403 1.00 0.00 C ATOM 567 O GLN A 40 -1.297 11.421 -4.494 1.00 0.00 O ATOM 568 CB GLN A 40 -3.280 13.859 -4.147 1.00 0.00 C ATOM 569 CG GLN A 40 -3.901 15.061 -4.863 1.00 0.00 C ATOM 570 CD GLN A 40 -4.806 15.854 -3.916 1.00 0.00 C ATOM 571 OE1 GLN A 40 -5.766 15.127 -3.351 1.00 0.00 O flip ATOM 572 NE2 GLN A 40 -4.643 17.045 -3.715 1.00 0.00 N flip ATOM 0 H GLN A 40 -5.198 11.897 -4.500 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.827 12.877 -5.984 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.825 13.660 -3.224 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.252 14.089 -3.867 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.112 15.709 -5.246 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.478 14.719 -5.722 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.885 17.542 -4.183 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.265 17.545 -3.079 1.00 0.00 H new ATOM 579 N GLN A 41 -3.262 10.567 -3.771 1.00 0.00 N ATOM 580 CA GLN A 41 -2.652 9.422 -3.119 1.00 0.00 C ATOM 581 C GLN A 41 -2.171 8.411 -4.162 1.00 0.00 C ATOM 582 O GLN A 41 -2.793 8.254 -5.212 1.00 0.00 O ATOM 583 CB GLN A 41 -3.623 8.772 -2.131 1.00 0.00 C ATOM 584 CG GLN A 41 -3.974 9.731 -0.994 1.00 0.00 C ATOM 585 CD GLN A 41 -3.839 9.043 0.367 1.00 0.00 C ATOM 586 OE1 GLN A 41 -2.806 8.496 0.714 1.00 0.00 O ATOM 587 NE2 GLN A 41 -4.939 9.101 1.113 1.00 0.00 N ATOM 0 H GLN A 41 -4.278 10.608 -3.697 1.00 0.00 H new ATOM 0 HA GLN A 41 -1.788 9.769 -2.553 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.532 8.473 -2.653 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.178 7.865 -1.722 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.318 10.601 -1.032 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.994 10.094 -1.122 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.770 9.576 0.760 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.951 8.671 2.038 1.00 0.00 H new ATOM 594 N ARG A 42 -1.069 7.751 -3.837 1.00 0.00 N ATOM 595 CA ARG A 42 -0.499 6.760 -4.732 1.00 0.00 C ATOM 596 C ARG A 42 0.434 5.823 -3.962 1.00 0.00 C ATOM 597 O ARG A 42 1.544 6.208 -3.598 1.00 0.00 O ATOM 598 CB ARG A 42 0.282 7.427 -5.866 1.00 0.00 C ATOM 599 CG ARG A 42 0.681 6.405 -6.933 1.00 0.00 C ATOM 600 CD ARG A 42 0.606 7.017 -8.334 1.00 0.00 C ATOM 601 NE ARG A 42 1.811 7.836 -8.592 1.00 0.00 N ATOM 602 CZ ARG A 42 2.962 7.349 -9.074 1.00 0.00 C ATOM 603 NH1 ARG A 42 3.072 6.043 -9.351 1.00 0.00 N ATOM 604 NH2 ARG A 42 4.003 8.168 -9.277 1.00 0.00 N ATOM 0 H ARG A 42 -0.556 7.884 -2.966 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.322 6.188 -5.160 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.325 8.212 -6.318 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.175 7.906 -5.465 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.694 6.050 -6.741 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.023 5.538 -6.875 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.526 6.227 -9.081 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.289 7.633 -8.424 1.00 0.00 H new ATOM 0 HE ARG A 42 1.762 8.835 -8.390 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.280 5.420 -9.195 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.948 5.672 -9.718 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.919 9.162 -9.064 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.880 7.797 -9.644 1.00 0.00 H new ATOM 615 N LEU A 43 -0.051 4.611 -3.736 1.00 0.00 N ATOM 616 CA LEU A 43 0.725 3.617 -3.015 1.00 0.00 C ATOM 617 C LEU A 43 1.749 2.989 -3.965 1.00 0.00 C ATOM 618 O LEU A 43 1.411 2.614 -5.086 1.00 0.00 O ATOM 619 CB LEU A 43 -0.198 2.597 -2.346 1.00 0.00 C ATOM 620 CG LEU A 43 0.162 2.207 -0.910 1.00 0.00 C ATOM 621 CD1 LEU A 43 0.397 3.448 -0.047 1.00 0.00 C ATOM 622 CD2 LEU A 43 -0.901 1.284 -0.311 1.00 0.00 C ATOM 0 H LEU A 43 -0.972 4.295 -4.040 1.00 0.00 H new ATOM 0 HA LEU A 43 1.284 4.085 -2.205 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.212 2.997 -2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.210 1.693 -2.955 1.00 0.00 H new ATOM 0 HG LEU A 43 1.098 1.649 -0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.651 3.143 0.968 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.216 4.033 -0.466 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.509 4.054 -0.027 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.622 1.022 0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.864 1.795 -0.304 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.976 0.377 -0.911 1.00 0.00 H new ATOM 633 N ILE A 44 2.978 2.893 -3.479 1.00 0.00 N ATOM 634 CA ILE A 44 4.052 2.317 -4.270 1.00 0.00 C ATOM 635 C ILE A 44 4.963 1.490 -3.360 1.00 0.00 C ATOM 636 O ILE A 44 5.440 1.984 -2.340 1.00 0.00 O ATOM 637 CB ILE A 44 4.787 3.409 -5.050 1.00 0.00 C ATOM 638 CG1 ILE A 44 4.106 3.678 -6.393 1.00 0.00 C ATOM 639 CG2 ILE A 44 6.268 3.059 -5.218 1.00 0.00 C ATOM 640 CD1 ILE A 44 5.107 4.216 -7.418 1.00 0.00 C ATOM 0 H ILE A 44 3.254 3.204 -2.548 1.00 0.00 H new ATOM 0 HA ILE A 44 3.650 1.637 -5.021 1.00 0.00 H new ATOM 0 HB ILE A 44 4.737 4.333 -4.474 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.656 2.758 -6.767 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.298 4.396 -6.257 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.768 3.851 -5.776 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.732 2.958 -4.237 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.360 2.119 -5.761 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.597 4.399 -8.364 1.00 0.00 H new ATOM 0 HD12 ILE A 44 5.537 5.148 -7.052 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.901 3.485 -7.570 1.00 0.00 H new ATOM 651 N PHE A 45 5.177 0.247 -3.763 1.00 0.00 N ATOM 652 CA PHE A 45 6.023 -0.653 -2.997 1.00 0.00 C ATOM 653 C PHE A 45 7.312 -0.975 -3.756 1.00 0.00 C ATOM 654 O PHE A 45 7.280 -1.226 -4.960 1.00 0.00 O ATOM 655 CB PHE A 45 5.230 -1.945 -2.792 1.00 0.00 C ATOM 656 CG PHE A 45 5.832 -2.885 -1.746 1.00 0.00 C ATOM 657 CD1 PHE A 45 6.206 -2.401 -0.531 1.00 0.00 C ATOM 658 CD2 PHE A 45 5.993 -4.205 -2.030 1.00 0.00 C ATOM 659 CE1 PHE A 45 6.766 -3.273 0.441 1.00 0.00 C ATOM 660 CE2 PHE A 45 6.552 -5.078 -1.059 1.00 0.00 C ATOM 661 CZ PHE A 45 6.927 -4.593 0.156 1.00 0.00 C ATOM 0 H PHE A 45 4.779 -0.159 -4.610 1.00 0.00 H new ATOM 0 HA PHE A 45 6.298 -0.189 -2.050 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.212 -1.691 -2.495 1.00 0.00 H new ATOM 0 HB3 PHE A 45 5.162 -2.472 -3.743 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.077 -1.353 -0.305 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.696 -4.590 -2.994 1.00 0.00 H new ATOM 0 HE1 PHE A 45 7.064 -2.888 1.405 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.679 -6.126 -1.285 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.353 -5.257 0.894 1.00 0.00 H new ATOM 670 N ALA A 46 8.413 -0.956 -3.022 1.00 0.00 N ATOM 671 CA ALA A 46 9.710 -1.242 -3.611 1.00 0.00 C ATOM 672 C ALA A 46 9.825 -0.520 -4.955 1.00 0.00 C ATOM 673 O ALA A 46 10.136 -1.138 -5.971 1.00 0.00 O ATOM 674 CB ALA A 46 9.887 -2.756 -3.745 1.00 0.00 C ATOM 0 H ALA A 46 8.435 -0.747 -2.024 1.00 0.00 H new ATOM 0 HA ALA A 46 10.512 -0.876 -2.970 1.00 0.00 H new ATOM 0 HB1 ALA A 46 10.860 -2.971 -4.187 1.00 0.00 H new ATOM 0 HB2 ALA A 46 9.826 -3.218 -2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.101 -3.159 -4.384 1.00 0.00 H new ATOM 680 N GLY A 47 9.570 0.780 -4.916 1.00 0.00 N ATOM 681 CA GLY A 47 9.641 1.593 -6.118 1.00 0.00 C ATOM 682 C GLY A 47 8.924 0.910 -7.285 1.00 0.00 C ATOM 683 O GLY A 47 9.344 1.037 -8.434 1.00 0.00 O ATOM 0 H GLY A 47 9.314 1.290 -4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 47 9.190 2.567 -5.930 1.00 0.00 H new ATOM 0 HA3 GLY A 47 10.684 1.770 -6.381 1.00 0.00 H new ATOM 687 N LYS A 48 7.857 0.202 -6.949 1.00 0.00 N ATOM 688 CA LYS A 48 7.078 -0.501 -7.955 1.00 0.00 C ATOM 689 C LYS A 48 5.623 -0.031 -7.887 1.00 0.00 C ATOM 690 O LYS A 48 5.059 0.100 -6.802 1.00 0.00 O ATOM 691 CB LYS A 48 7.243 -2.014 -7.800 1.00 0.00 C ATOM 692 CG LYS A 48 8.051 -2.599 -8.960 1.00 0.00 C ATOM 693 CD LYS A 48 7.670 -4.058 -9.212 1.00 0.00 C ATOM 694 CE LYS A 48 8.674 -5.009 -8.557 1.00 0.00 C ATOM 695 NZ LYS A 48 9.748 -5.367 -9.510 1.00 0.00 N ATOM 0 H LYS A 48 7.513 0.099 -5.994 1.00 0.00 H new ATOM 0 HA LYS A 48 7.444 -0.265 -8.954 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.743 -2.234 -6.857 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.262 -2.488 -7.760 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.876 -2.013 -9.862 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.116 -2.531 -8.737 1.00 0.00 H new ATOM 0 HD2 LYS A 48 6.672 -4.250 -8.818 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.631 -4.247 -10.285 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.106 -4.539 -7.673 1.00 0.00 H new ATOM 0 HE3 LYS A 48 8.163 -5.911 -8.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.420 -6.013 -9.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.333 -5.835 -10.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.247 -4.505 -9.811 1.00 0.00 H new ATOM 705 N GLN A 49 5.057 0.208 -9.061 1.00 0.00 N ATOM 706 CA GLN A 49 3.679 0.661 -9.148 1.00 0.00 C ATOM 707 C GLN A 49 2.736 -0.395 -8.567 1.00 0.00 C ATOM 708 O GLN A 49 2.927 -1.591 -8.785 1.00 0.00 O ATOM 709 CB GLN A 49 3.303 0.997 -10.593 1.00 0.00 C ATOM 710 CG GLN A 49 2.713 2.405 -10.693 1.00 0.00 C ATOM 711 CD GLN A 49 1.197 2.380 -10.491 1.00 0.00 C ATOM 712 OE1 GLN A 49 0.455 1.762 -11.237 1.00 0.00 O ATOM 713 NE2 GLN A 49 0.779 3.084 -9.443 1.00 0.00 N ATOM 0 H GLN A 49 5.527 0.097 -9.959 1.00 0.00 H new ATOM 0 HA GLN A 49 3.578 1.573 -8.560 1.00 0.00 H new ATOM 0 HB2 GLN A 49 4.185 0.923 -11.229 1.00 0.00 H new ATOM 0 HB3 GLN A 49 2.581 0.269 -10.963 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.173 3.050 -9.944 1.00 0.00 H new ATOM 0 HG3 GLN A 49 2.946 2.833 -11.668 1.00 0.00 H new ATOM 0 HE21 GLN A 49 1.453 3.578 -8.859 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -0.216 3.130 -9.223 1.00 0.00 H new ATOM 720 N LEU A 50 1.739 0.086 -7.839 1.00 0.00 N ATOM 721 CA LEU A 50 0.766 -0.802 -7.224 1.00 0.00 C ATOM 722 C LEU A 50 -0.566 -0.685 -7.968 1.00 0.00 C ATOM 723 O LEU A 50 -0.919 0.390 -8.451 1.00 0.00 O ATOM 724 CB LEU A 50 0.658 -0.523 -5.724 1.00 0.00 C ATOM 725 CG LEU A 50 1.448 -1.461 -4.809 1.00 0.00 C ATOM 726 CD1 LEU A 50 2.703 -1.984 -5.512 1.00 0.00 C ATOM 727 CD2 LEU A 50 1.779 -0.782 -3.479 1.00 0.00 C ATOM 0 H LEU A 50 1.584 1.078 -7.661 1.00 0.00 H new ATOM 0 HA LEU A 50 1.090 -1.839 -7.309 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.991 0.498 -5.540 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.393 -0.571 -5.440 1.00 0.00 H new ATOM 0 HG LEU A 50 0.821 -2.323 -4.583 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.246 -2.648 -4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.416 -2.532 -6.410 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.342 -1.145 -5.788 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.341 -1.471 -2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.378 0.110 -3.665 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.855 -0.500 -2.975 1.00 0.00 H new ATOM 738 N GLU A 51 -1.269 -1.806 -8.037 1.00 0.00 N ATOM 739 CA GLU A 51 -2.554 -1.841 -8.714 1.00 0.00 C ATOM 740 C GLU A 51 -3.649 -2.302 -7.750 1.00 0.00 C ATOM 741 O GLU A 51 -3.380 -3.051 -6.811 1.00 0.00 O ATOM 742 CB GLU A 51 -2.498 -2.742 -9.950 1.00 0.00 C ATOM 743 CG GLU A 51 -2.503 -1.910 -11.235 1.00 0.00 C ATOM 744 CD GLU A 51 -3.331 -2.591 -12.326 1.00 0.00 C ATOM 745 OE1 GLU A 51 -4.565 -2.393 -12.309 1.00 0.00 O ATOM 746 OE2 GLU A 51 -2.711 -3.296 -13.152 1.00 0.00 O ATOM 0 H GLU A 51 -0.973 -2.696 -7.636 1.00 0.00 H new ATOM 0 HA GLU A 51 -2.793 -0.832 -9.050 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.600 -3.358 -9.915 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -3.351 -3.421 -9.949 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.910 -0.920 -11.030 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.480 -1.768 -11.585 1.00 0.00 H new ATOM 751 N ASP A 52 -4.861 -1.836 -8.015 1.00 0.00 N ATOM 752 CA ASP A 52 -5.998 -2.192 -7.181 1.00 0.00 C ATOM 753 C ASP A 52 -6.441 -3.618 -7.513 1.00 0.00 C ATOM 754 O ASP A 52 -7.148 -4.250 -6.729 1.00 0.00 O ATOM 755 CB ASP A 52 -7.182 -1.257 -7.439 1.00 0.00 C ATOM 756 CG ASP A 52 -7.560 -1.082 -8.911 1.00 0.00 C ATOM 757 OD1 ASP A 52 -6.761 -0.440 -9.628 1.00 0.00 O ATOM 758 OD2 ASP A 52 -8.637 -1.591 -9.285 1.00 0.00 O ATOM 0 H ASP A 52 -5.081 -1.216 -8.794 1.00 0.00 H new ATOM 0 HA ASP A 52 -5.692 -2.109 -6.138 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.050 -1.637 -6.900 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.950 -0.278 -7.020 1.00 0.00 H new ATOM 762 N GLY A 53 -6.008 -4.084 -8.675 1.00 0.00 N ATOM 763 CA GLY A 53 -6.351 -5.424 -9.119 1.00 0.00 C ATOM 764 C GLY A 53 -5.347 -6.451 -8.592 1.00 0.00 C ATOM 765 O GLY A 53 -5.622 -7.650 -8.592 1.00 0.00 O ATOM 0 H GLY A 53 -5.422 -3.557 -9.323 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -7.353 -5.680 -8.774 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -6.371 -5.456 -10.208 1.00 0.00 H new ATOM 769 N ARG A 54 -4.204 -5.942 -8.156 1.00 0.00 N ATOM 770 CA ARG A 54 -3.157 -6.801 -7.626 1.00 0.00 C ATOM 771 C ARG A 54 -3.429 -7.123 -6.155 1.00 0.00 C ATOM 772 O ARG A 54 -4.517 -6.854 -5.647 1.00 0.00 O ATOM 773 CB ARG A 54 -1.785 -6.136 -7.749 1.00 0.00 C ATOM 774 CG ARG A 54 -0.989 -6.733 -8.911 1.00 0.00 C ATOM 775 CD ARG A 54 -0.128 -7.907 -8.438 1.00 0.00 C ATOM 776 NE ARG A 54 -0.291 -9.056 -9.356 1.00 0.00 N ATOM 777 CZ ARG A 54 0.506 -10.133 -9.359 1.00 0.00 C ATOM 778 NH1 ARG A 54 1.526 -10.216 -8.495 1.00 0.00 N ATOM 779 NH2 ARG A 54 0.282 -11.129 -10.228 1.00 0.00 N ATOM 0 H ARG A 54 -3.980 -4.947 -8.159 1.00 0.00 H new ATOM 0 HA ARG A 54 -3.156 -7.722 -8.209 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -1.909 -5.064 -7.901 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -1.230 -6.264 -6.820 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -1.673 -7.069 -9.690 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.353 -5.966 -9.354 1.00 0.00 H new ATOM 0 HD2 ARG A 54 0.919 -7.608 -8.399 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.415 -8.195 -7.427 1.00 0.00 H new ATOM 0 HE ARG A 54 -1.058 -9.026 -10.028 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.697 -9.459 -7.833 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.132 -11.037 -8.499 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.495 -11.067 -10.886 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.888 -11.949 -10.231 1.00 0.00 H new ATOM 790 N THR A 55 -2.423 -7.697 -5.512 1.00 0.00 N ATOM 791 CA THR A 55 -2.540 -8.060 -4.110 1.00 0.00 C ATOM 792 C THR A 55 -1.162 -8.066 -3.445 1.00 0.00 C ATOM 793 O THR A 55 -0.139 -8.142 -4.125 1.00 0.00 O ATOM 794 CB THR A 55 -3.259 -9.409 -4.030 1.00 0.00 C ATOM 795 OG1 THR A 55 -2.977 -10.028 -5.281 1.00 0.00 O ATOM 796 CG2 THR A 55 -4.781 -9.260 -4.022 1.00 0.00 C ATOM 0 H THR A 55 -1.523 -7.920 -5.936 1.00 0.00 H new ATOM 0 HA THR A 55 -3.130 -7.327 -3.559 1.00 0.00 H new ATOM 0 HB THR A 55 -2.941 -9.937 -3.131 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.404 -10.909 -5.314 1.00 0.00 H new ATOM 0 HG21 THR A 55 -5.243 -10.246 -3.964 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.084 -8.666 -3.160 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.103 -8.762 -4.937 1.00 0.00 H new ATOM 804 N LEU A 56 -1.179 -7.986 -2.122 1.00 0.00 N ATOM 805 CA LEU A 56 0.056 -7.981 -1.357 1.00 0.00 C ATOM 806 C LEU A 56 0.766 -9.324 -1.534 1.00 0.00 C ATOM 807 O LEU A 56 1.939 -9.367 -1.904 1.00 0.00 O ATOM 808 CB LEU A 56 -0.220 -7.619 0.104 1.00 0.00 C ATOM 809 CG LEU A 56 -1.411 -6.690 0.351 1.00 0.00 C ATOM 810 CD1 LEU A 56 -1.406 -6.162 1.787 1.00 0.00 C ATOM 811 CD2 LEU A 56 -1.445 -5.557 -0.677 1.00 0.00 C ATOM 0 H LEU A 56 -2.029 -7.924 -1.561 1.00 0.00 H new ATOM 0 HA LEU A 56 0.732 -7.211 -1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.382 -8.541 0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.673 -7.150 0.516 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.327 -7.267 0.224 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.263 -5.505 1.936 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.466 -6.999 2.483 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.486 -5.606 1.967 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.301 -4.912 -0.479 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -0.527 -4.974 -0.606 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.532 -5.977 -1.679 1.00 0.00 H new ATOM 822 N SER A 57 0.027 -10.389 -1.261 1.00 0.00 N ATOM 823 CA SER A 57 0.570 -11.730 -1.386 1.00 0.00 C ATOM 824 C SER A 57 1.148 -11.933 -2.787 1.00 0.00 C ATOM 825 O SER A 57 2.023 -12.774 -2.986 1.00 0.00 O ATOM 826 CB SER A 57 -0.497 -12.787 -1.093 1.00 0.00 C ATOM 827 OG SER A 57 0.071 -13.998 -0.603 1.00 0.00 O ATOM 0 H SER A 57 -0.945 -10.350 -0.953 1.00 0.00 H new ATOM 0 HA SER A 57 1.367 -11.845 -0.652 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.203 -12.396 -0.361 1.00 0.00 H new ATOM 0 HB3 SER A 57 -1.062 -12.993 -2.002 1.00 0.00 H new ATOM 0 HG SER A 57 -0.643 -14.646 -0.427 1.00 0.00 H new ATOM 832 N ASP A 58 0.636 -11.147 -3.723 1.00 0.00 N ATOM 833 CA ASP A 58 1.089 -11.229 -5.101 1.00 0.00 C ATOM 834 C ASP A 58 2.286 -10.296 -5.296 1.00 0.00 C ATOM 835 O ASP A 58 3.185 -10.589 -6.082 1.00 0.00 O ATOM 836 CB ASP A 58 -0.011 -10.796 -6.070 1.00 0.00 C ATOM 837 CG ASP A 58 -0.281 -11.769 -7.220 1.00 0.00 C ATOM 838 OD1 ASP A 58 0.645 -12.550 -7.530 1.00 0.00 O ATOM 839 OD2 ASP A 58 -1.405 -11.710 -7.763 1.00 0.00 O ATOM 0 H ASP A 58 -0.089 -10.450 -3.554 1.00 0.00 H new ATOM 0 HA ASP A 58 1.361 -12.265 -5.305 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -0.935 -10.656 -5.508 1.00 0.00 H new ATOM 0 HB3 ASP A 58 0.257 -9.826 -6.490 1.00 0.00 H new ATOM 843 N TYR A 59 2.257 -9.189 -4.567 1.00 0.00 N ATOM 844 CA TYR A 59 3.327 -8.211 -4.650 1.00 0.00 C ATOM 845 C TYR A 59 4.507 -8.612 -3.763 1.00 0.00 C ATOM 846 O TYR A 59 5.445 -7.836 -3.581 1.00 0.00 O ATOM 847 CB TYR A 59 2.739 -6.897 -4.132 1.00 0.00 C ATOM 848 CG TYR A 59 2.082 -6.039 -5.216 1.00 0.00 C ATOM 849 CD1 TYR A 59 2.698 -5.885 -6.441 1.00 0.00 C ATOM 850 CD2 TYR A 59 0.874 -5.420 -4.969 1.00 0.00 C ATOM 851 CE1 TYR A 59 2.080 -5.078 -7.461 1.00 0.00 C ATOM 852 CE2 TYR A 59 0.256 -4.614 -5.988 1.00 0.00 C ATOM 853 CZ TYR A 59 0.890 -4.482 -7.185 1.00 0.00 C ATOM 854 OH TYR A 59 0.305 -3.720 -8.148 1.00 0.00 O ATOM 0 H TYR A 59 1.509 -8.949 -3.917 1.00 0.00 H new ATOM 0 HA TYR A 59 3.694 -8.130 -5.673 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.000 -7.120 -3.362 1.00 0.00 H new ATOM 0 HB3 TYR A 59 3.531 -6.319 -3.656 1.00 0.00 H new ATOM 0 HD1 TYR A 59 3.644 -6.370 -6.635 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.392 -5.541 -4.010 1.00 0.00 H new ATOM 0 HE1 TYR A 59 2.552 -4.949 -8.424 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -0.690 -4.125 -5.807 1.00 0.00 H new ATOM 0 HH TYR A 59 0.730 -3.902 -9.012 1.00 0.00 H new ATOM 863 N ASN A 60 4.423 -9.824 -3.233 1.00 0.00 N ATOM 864 CA ASN A 60 5.472 -10.337 -2.368 1.00 0.00 C ATOM 865 C ASN A 60 5.561 -9.470 -1.110 1.00 0.00 C ATOM 866 O ASN A 60 6.546 -9.535 -0.376 1.00 0.00 O ATOM 867 CB ASN A 60 6.832 -10.295 -3.069 1.00 0.00 C ATOM 868 CG ASN A 60 7.939 -10.811 -2.147 1.00 0.00 C ATOM 869 OD1 ASN A 60 8.688 -9.852 -1.612 1.00 0.00 O flip ATOM 870 ND2 ASN A 60 8.101 -12.002 -1.936 1.00 0.00 N flip ATOM 0 H ASN A 60 3.645 -10.465 -3.386 1.00 0.00 H new ATOM 0 HA ASN A 60 5.227 -11.369 -2.116 1.00 0.00 H new ATOM 0 HB2 ASN A 60 6.797 -10.900 -3.975 1.00 0.00 H new ATOM 0 HB3 ASN A 60 7.056 -9.273 -3.376 1.00 0.00 H new ATOM 0 HD21 ASN A 60 7.489 -12.686 -2.380 1.00 0.00 H new ATOM 0 HD22 ASN A 60 8.849 -12.313 -1.316 1.00 0.00 H new ATOM 876 N ILE A 61 4.518 -8.679 -0.901 1.00 0.00 N ATOM 877 CA ILE A 61 4.466 -7.802 0.255 1.00 0.00 C ATOM 878 C ILE A 61 4.440 -8.646 1.531 1.00 0.00 C ATOM 879 O ILE A 61 3.689 -9.616 1.623 1.00 0.00 O ATOM 880 CB ILE A 61 3.290 -6.829 0.137 1.00 0.00 C ATOM 881 CG1 ILE A 61 3.624 -5.678 -0.813 1.00 0.00 C ATOM 882 CG2 ILE A 61 2.853 -6.327 1.515 1.00 0.00 C ATOM 883 CD1 ILE A 61 2.359 -4.920 -1.222 1.00 0.00 C ATOM 0 H ILE A 61 3.703 -8.628 -1.513 1.00 0.00 H new ATOM 0 HA ILE A 61 5.361 -7.181 0.302 1.00 0.00 H new ATOM 0 HB ILE A 61 2.444 -7.366 -0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 61 4.322 -4.994 -0.330 1.00 0.00 H new ATOM 0 HG13 ILE A 61 4.122 -6.067 -1.701 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.016 -5.638 1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.546 -7.173 2.130 1.00 0.00 H new ATOM 0 HG23 ILE A 61 3.685 -5.812 1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 61 2.625 -4.107 -1.897 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.674 -5.601 -1.726 1.00 0.00 H new ATOM 0 HD13 ILE A 61 1.877 -4.511 -0.334 1.00 0.00 H new ATOM 894 N GLN A 62 5.268 -8.245 2.484 1.00 0.00 N ATOM 895 CA GLN A 62 5.350 -8.954 3.750 1.00 0.00 C ATOM 896 C GLN A 62 4.967 -8.024 4.904 1.00 0.00 C ATOM 897 O GLN A 62 4.532 -6.895 4.679 1.00 0.00 O ATOM 898 CB GLN A 62 6.746 -9.542 3.961 1.00 0.00 C ATOM 899 CG GLN A 62 6.904 -10.865 3.210 1.00 0.00 C ATOM 900 CD GLN A 62 7.039 -12.036 4.185 1.00 0.00 C ATOM 901 OE1 GLN A 62 6.082 -12.482 4.797 1.00 0.00 O ATOM 902 NE2 GLN A 62 8.277 -12.508 4.294 1.00 0.00 N ATOM 0 H GLN A 62 5.888 -7.439 2.405 1.00 0.00 H new ATOM 0 HA GLN A 62 4.643 -9.783 3.726 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.499 -8.833 3.617 1.00 0.00 H new ATOM 0 HB3 GLN A 62 6.920 -9.701 5.025 1.00 0.00 H new ATOM 0 HG2 GLN A 62 6.042 -11.024 2.562 1.00 0.00 H new ATOM 0 HG3 GLN A 62 7.783 -10.819 2.567 1.00 0.00 H new ATOM 0 HE21 GLN A 62 9.032 -12.088 3.752 1.00 0.00 H new ATOM 0 HE22 GLN A 62 8.471 -13.290 4.919 1.00 0.00 H new ATOM 909 N LYS A 63 5.143 -8.532 6.115 1.00 0.00 N ATOM 910 CA LYS A 63 4.821 -7.762 7.303 1.00 0.00 C ATOM 911 C LYS A 63 5.888 -6.686 7.513 1.00 0.00 C ATOM 912 O LYS A 63 7.049 -6.880 7.157 1.00 0.00 O ATOM 913 CB LYS A 63 4.635 -8.687 8.508 1.00 0.00 C ATOM 914 CG LYS A 63 5.948 -9.383 8.872 1.00 0.00 C ATOM 915 CD LYS A 63 5.841 -10.896 8.671 1.00 0.00 C ATOM 916 CE LYS A 63 6.586 -11.650 9.775 1.00 0.00 C ATOM 917 NZ LYS A 63 6.142 -13.061 9.829 1.00 0.00 N ATOM 0 H LYS A 63 5.505 -9.468 6.298 1.00 0.00 H new ATOM 0 HA LYS A 63 3.869 -7.247 7.176 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.276 -8.111 9.361 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.873 -9.434 8.284 1.00 0.00 H new ATOM 0 HG2 LYS A 63 6.756 -8.987 8.257 1.00 0.00 H new ATOM 0 HG3 LYS A 63 6.202 -9.168 9.910 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.792 -11.193 8.667 1.00 0.00 H new ATOM 0 HD3 LYS A 63 6.253 -11.167 7.699 1.00 0.00 H new ATOM 0 HE2 LYS A 63 7.660 -11.607 9.592 1.00 0.00 H new ATOM 0 HE3 LYS A 63 6.407 -11.169 10.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 6.657 -13.558 10.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 5.121 -13.096 10.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 6.335 -13.521 8.916 1.00 0.00 H new ATOM 927 N GLU A 64 5.457 -5.574 8.091 1.00 0.00 N ATOM 928 CA GLU A 64 6.361 -4.467 8.352 1.00 0.00 C ATOM 929 C GLU A 64 6.857 -3.865 7.036 1.00 0.00 C ATOM 930 O GLU A 64 7.780 -3.051 7.030 1.00 0.00 O ATOM 931 CB GLU A 64 7.534 -4.912 9.228 1.00 0.00 C ATOM 932 CG GLU A 64 7.158 -4.868 10.711 1.00 0.00 C ATOM 933 CD GLU A 64 8.365 -5.196 11.592 1.00 0.00 C ATOM 934 OE1 GLU A 64 8.793 -6.370 11.555 1.00 0.00 O ATOM 935 OE2 GLU A 64 8.833 -4.266 12.283 1.00 0.00 O ATOM 0 H GLU A 64 4.493 -5.416 8.386 1.00 0.00 H new ATOM 0 HA GLU A 64 5.814 -3.698 8.897 1.00 0.00 H new ATOM 0 HB2 GLU A 64 7.833 -5.924 8.955 1.00 0.00 H new ATOM 0 HB3 GLU A 64 8.393 -4.266 9.048 1.00 0.00 H new ATOM 0 HG2 GLU A 64 6.777 -3.879 10.964 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.356 -5.579 10.908 1.00 0.00 H new ATOM 940 N SER A 65 6.223 -4.288 5.953 1.00 0.00 N ATOM 941 CA SER A 65 6.589 -3.801 4.633 1.00 0.00 C ATOM 942 C SER A 65 6.051 -2.383 4.432 1.00 0.00 C ATOM 943 O SER A 65 4.849 -2.190 4.257 1.00 0.00 O ATOM 944 CB SER A 65 6.061 -4.729 3.538 1.00 0.00 C ATOM 945 OG SER A 65 6.531 -6.065 3.697 1.00 0.00 O ATOM 0 H SER A 65 5.458 -4.963 5.962 1.00 0.00 H new ATOM 0 HA SER A 65 7.677 -3.784 4.564 1.00 0.00 H new ATOM 0 HB2 SER A 65 4.971 -4.724 3.553 1.00 0.00 H new ATOM 0 HB3 SER A 65 6.368 -4.350 2.563 1.00 0.00 H new ATOM 0 HG SER A 65 7.282 -6.222 3.087 1.00 0.00 H new ATOM 950 N THR A 66 6.968 -1.427 4.463 1.00 0.00 N ATOM 951 CA THR A 66 6.602 -0.032 4.285 1.00 0.00 C ATOM 952 C THR A 66 6.393 0.280 2.802 1.00 0.00 C ATOM 953 O THR A 66 7.167 -0.164 1.956 1.00 0.00 O ATOM 954 CB THR A 66 7.683 0.828 4.942 1.00 0.00 C ATOM 955 OG1 THR A 66 7.636 0.455 6.316 1.00 0.00 O ATOM 956 CG2 THR A 66 7.324 2.315 4.946 1.00 0.00 C ATOM 0 H THR A 66 7.964 -1.591 4.609 1.00 0.00 H new ATOM 0 HA THR A 66 5.651 0.192 4.768 1.00 0.00 H new ATOM 0 HB THR A 66 8.629 0.684 4.420 1.00 0.00 H new ATOM 0 HG1 THR A 66 8.307 0.965 6.817 1.00 0.00 H new ATOM 0 HG21 THR A 66 8.124 2.881 5.423 1.00 0.00 H new ATOM 0 HG22 THR A 66 7.196 2.661 3.920 1.00 0.00 H new ATOM 0 HG23 THR A 66 6.395 2.464 5.497 1.00 0.00 H new ATOM 964 N LEU A 67 5.344 1.043 2.533 1.00 0.00 N ATOM 965 CA LEU A 67 5.025 1.420 1.166 1.00 0.00 C ATOM 966 C LEU A 67 5.562 2.826 0.891 1.00 0.00 C ATOM 967 O LEU A 67 6.290 3.387 1.708 1.00 0.00 O ATOM 968 CB LEU A 67 3.524 1.273 0.906 1.00 0.00 C ATOM 969 CG LEU A 67 2.964 -0.147 0.998 1.00 0.00 C ATOM 970 CD1 LEU A 67 3.081 -0.870 -0.345 1.00 0.00 C ATOM 971 CD2 LEU A 67 3.633 -0.929 2.130 1.00 0.00 C ATOM 0 H LEU A 67 4.704 1.410 3.238 1.00 0.00 H new ATOM 0 HA LEU A 67 5.514 0.748 0.461 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.989 1.900 1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 67 3.308 1.664 -0.088 1.00 0.00 H new ATOM 0 HG LEU A 67 1.903 -0.080 1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 67 2.676 -1.878 -0.252 1.00 0.00 H new ATOM 0 HD12 LEU A 67 2.521 -0.322 -1.103 1.00 0.00 H new ATOM 0 HD13 LEU A 67 4.129 -0.926 -0.638 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.216 -1.935 2.173 1.00 0.00 H new ATOM 0 HD22 LEU A 67 4.706 -0.988 1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 67 3.454 -0.421 3.078 1.00 0.00 H new ATOM 982 N HIS A 68 5.181 3.355 -0.262 1.00 0.00 N ATOM 983 CA HIS A 68 5.615 4.685 -0.656 1.00 0.00 C ATOM 984 C HIS A 68 4.411 5.497 -1.138 1.00 0.00 C ATOM 985 O HIS A 68 3.847 5.211 -2.193 1.00 0.00 O ATOM 986 CB HIS A 68 6.733 4.606 -1.698 1.00 0.00 C ATOM 987 CG HIS A 68 8.049 4.112 -1.150 1.00 0.00 C ATOM 988 ND1 HIS A 68 8.351 2.994 -0.429 1.00 0.00 N flip ATOM 989 CD2 HIS A 68 9.239 4.797 -1.326 1.00 0.00 C flip ATOM 990 CE1 HIS A 68 9.655 2.995 -0.178 1.00 0.00 C flip ATOM 991 NE2 HIS A 68 10.207 4.113 -0.733 1.00 0.00 N flip ATOM 0 H HIS A 68 4.576 2.887 -0.937 1.00 0.00 H new ATOM 0 HA HIS A 68 6.037 5.203 0.205 1.00 0.00 H new ATOM 0 HB2 HIS A 68 6.417 3.946 -2.506 1.00 0.00 H new ATOM 0 HB3 HIS A 68 6.880 5.594 -2.133 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.358 5.730 -1.856 1.00 0.00 H new ATOM 0 HE1 HIS A 68 10.190 2.237 0.374 1.00 0.00 H new ATOM 0 HE2 HIS A 68 11.192 4.376 -0.698 1.00 0.00 H new ATOM 998 N LEU A 69 4.052 6.493 -0.341 1.00 0.00 N ATOM 999 CA LEU A 69 2.925 7.347 -0.674 1.00 0.00 C ATOM 1000 C LEU A 69 3.436 8.612 -1.367 1.00 0.00 C ATOM 1001 O LEU A 69 3.986 9.501 -0.718 1.00 0.00 O ATOM 1002 CB LEU A 69 2.080 7.628 0.571 1.00 0.00 C ATOM 1003 CG LEU A 69 1.016 8.719 0.428 1.00 0.00 C ATOM 1004 CD1 LEU A 69 0.089 8.428 -0.755 1.00 0.00 C ATOM 1005 CD2 LEU A 69 0.240 8.901 1.734 1.00 0.00 C ATOM 0 H LEU A 69 4.521 6.727 0.534 1.00 0.00 H new ATOM 0 HA LEU A 69 2.261 6.844 -1.377 1.00 0.00 H new ATOM 0 HB2 LEU A 69 1.586 6.703 0.867 1.00 0.00 H new ATOM 0 HB3 LEU A 69 2.750 7.906 1.385 1.00 0.00 H new ATOM 0 HG LEU A 69 1.519 9.663 0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -0.658 9.218 -0.835 1.00 0.00 H new ATOM 0 HD12 LEU A 69 0.674 8.387 -1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.410 7.471 -0.600 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -0.510 9.682 1.606 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -0.252 7.965 1.998 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.928 9.186 2.530 1.00 0.00 H new ATOM 1016 N VAL A 70 3.238 8.652 -2.676 1.00 0.00 N ATOM 1017 CA VAL A 70 3.672 9.792 -3.464 1.00 0.00 C ATOM 1018 C VAL A 70 2.445 10.524 -4.014 1.00 0.00 C ATOM 1019 O VAL A 70 1.314 10.081 -3.817 1.00 0.00 O ATOM 1020 CB VAL A 70 4.636 9.334 -4.561 1.00 0.00 C ATOM 1021 CG1 VAL A 70 5.945 8.820 -3.960 1.00 0.00 C ATOM 1022 CG2 VAL A 70 3.988 8.273 -5.452 1.00 0.00 C ATOM 0 H VAL A 70 2.782 7.913 -3.211 1.00 0.00 H new ATOM 0 HA VAL A 70 4.221 10.499 -2.842 1.00 0.00 H new ATOM 0 HB VAL A 70 4.870 10.197 -5.184 1.00 0.00 H new ATOM 0 HG11 VAL A 70 6.612 8.501 -4.761 1.00 0.00 H new ATOM 0 HG12 VAL A 70 6.420 9.617 -3.388 1.00 0.00 H new ATOM 0 HG13 VAL A 70 5.737 7.976 -3.303 1.00 0.00 H new ATOM 0 HG21 VAL A 70 4.694 7.965 -6.223 1.00 0.00 H new ATOM 0 HG22 VAL A 70 3.711 7.409 -4.847 1.00 0.00 H new ATOM 0 HG23 VAL A 70 3.096 8.688 -5.922 1.00 0.00 H new ATOM 1032 N LEU A 71 2.711 11.631 -4.693 1.00 0.00 N ATOM 1033 CA LEU A 71 1.642 12.427 -5.272 1.00 0.00 C ATOM 1034 C LEU A 71 1.418 11.994 -6.722 1.00 0.00 C ATOM 1035 O LEU A 71 2.023 11.029 -7.186 1.00 0.00 O ATOM 1036 CB LEU A 71 1.942 13.919 -5.116 1.00 0.00 C ATOM 1037 CG LEU A 71 0.880 14.743 -4.385 1.00 0.00 C ATOM 1038 CD1 LEU A 71 0.403 14.026 -3.120 1.00 0.00 C ATOM 1039 CD2 LEU A 71 1.390 16.154 -4.086 1.00 0.00 C ATOM 0 H LEU A 71 3.650 11.995 -4.855 1.00 0.00 H new ATOM 0 HA LEU A 71 0.707 12.255 -4.739 1.00 0.00 H new ATOM 0 HB2 LEU A 71 2.887 14.026 -4.583 1.00 0.00 H new ATOM 0 HB3 LEU A 71 2.086 14.346 -6.108 1.00 0.00 H new ATOM 0 HG LEU A 71 0.016 14.845 -5.042 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -0.351 14.634 -2.620 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -0.028 13.062 -3.389 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.248 13.872 -2.449 1.00 0.00 H new ATOM 0 HD21 LEU A 71 0.616 16.718 -3.566 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.279 16.094 -3.458 1.00 0.00 H new ATOM 0 HD23 LEU A 71 1.639 16.656 -5.021 1.00 0.00 H new ATOM 1050 N ARG A 72 0.545 12.728 -7.398 1.00 0.00 N ATOM 1051 CA ARG A 72 0.233 12.432 -8.785 1.00 0.00 C ATOM 1052 C ARG A 72 0.068 13.728 -9.580 1.00 0.00 C ATOM 1053 O ARG A 72 0.108 14.819 -9.012 1.00 0.00 O ATOM 1054 CB ARG A 72 -1.050 11.606 -8.896 1.00 0.00 C ATOM 1055 CG ARG A 72 -0.785 10.272 -9.597 1.00 0.00 C ATOM 1056 CD ARG A 72 -2.079 9.680 -10.160 1.00 0.00 C ATOM 1057 NE ARG A 72 -2.131 8.227 -9.888 1.00 0.00 N ATOM 1058 CZ ARG A 72 -1.420 7.311 -10.561 1.00 0.00 C ATOM 1059 NH1 ARG A 72 -0.600 7.693 -11.548 1.00 0.00 N ATOM 1060 NH2 ARG A 72 -1.531 6.014 -10.246 1.00 0.00 N ATOM 0 H ARG A 72 0.044 13.527 -7.010 1.00 0.00 H new ATOM 0 HA ARG A 72 1.061 11.854 -9.195 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -1.456 11.424 -7.901 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -1.802 12.168 -9.449 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -0.067 10.418 -10.404 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -0.336 9.571 -8.894 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -2.940 10.174 -9.710 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -2.134 9.860 -11.234 1.00 0.00 H new ATOM 0 HE ARG A 72 -2.746 7.902 -9.142 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -0.516 8.681 -11.788 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.059 6.996 -12.060 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -2.156 5.723 -9.494 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -0.990 5.317 -10.758 1.00 0.00 H new ATOM 1071 N LEU A 73 -0.114 13.566 -10.883 1.00 0.00 N ATOM 1072 CA LEU A 73 -0.285 14.710 -11.762 1.00 0.00 C ATOM 1073 C LEU A 73 0.665 15.828 -11.328 1.00 0.00 C ATOM 1074 O LEU A 73 1.665 15.573 -10.659 1.00 0.00 O ATOM 1075 CB LEU A 73 -1.754 15.135 -11.808 1.00 0.00 C ATOM 1076 CG LEU A 73 -2.416 15.117 -13.188 1.00 0.00 C ATOM 1077 CD1 LEU A 73 -3.936 15.004 -13.067 1.00 0.00 C ATOM 1078 CD2 LEU A 73 -1.995 16.335 -14.013 1.00 0.00 C ATOM 0 H LEU A 73 -0.147 12.660 -11.350 1.00 0.00 H new ATOM 0 HA LEU A 73 -0.021 14.446 -12.786 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -2.322 14.481 -11.146 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -1.832 16.144 -11.403 1.00 0.00 H new ATOM 0 HG LEU A 73 -2.070 14.231 -13.721 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -4.380 14.993 -14.062 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.192 14.082 -12.545 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.321 15.856 -12.507 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -2.479 16.298 -14.989 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.293 17.246 -13.494 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -0.913 16.329 -14.144 1.00 0.00 H new ATOM 1089 N ARG A 74 0.321 17.043 -11.729 1.00 0.00 N ATOM 1090 CA ARG A 74 1.130 18.201 -11.389 1.00 0.00 C ATOM 1091 C ARG A 74 0.876 18.620 -9.940 1.00 0.00 C ATOM 1092 O ARG A 74 0.501 19.763 -9.677 1.00 0.00 O ATOM 1093 CB ARG A 74 0.822 19.379 -12.316 1.00 0.00 C ATOM 1094 CG ARG A 74 -0.628 19.841 -12.152 1.00 0.00 C ATOM 1095 CD ARG A 74 -1.167 20.428 -13.458 1.00 0.00 C ATOM 1096 NE ARG A 74 -1.907 21.680 -13.182 1.00 0.00 N ATOM 1097 CZ ARG A 74 -3.123 21.725 -12.622 1.00 0.00 C ATOM 1098 NH1 ARG A 74 -3.744 20.589 -12.273 1.00 0.00 N ATOM 1099 NH2 ARG A 74 -3.720 22.906 -12.408 1.00 0.00 N ATOM 0 H ARG A 74 -0.508 17.251 -12.287 1.00 0.00 H new ATOM 0 HA ARG A 74 2.177 17.922 -11.511 1.00 0.00 H new ATOM 0 HB2 ARG A 74 1.498 20.206 -12.097 1.00 0.00 H new ATOM 0 HB3 ARG A 74 1.000 19.088 -13.351 1.00 0.00 H new ATOM 0 HG2 ARG A 74 -1.249 19.000 -11.844 1.00 0.00 H new ATOM 0 HG3 ARG A 74 -0.688 20.588 -11.361 1.00 0.00 H new ATOM 0 HD2 ARG A 74 -0.344 20.626 -14.145 1.00 0.00 H new ATOM 0 HD3 ARG A 74 -1.823 19.708 -13.947 1.00 0.00 H new ATOM 0 HE ARG A 74 -1.463 22.563 -13.434 1.00 0.00 H new ATOM 0 HH11 ARG A 74 -3.290 19.690 -12.434 1.00 0.00 H new ATOM 0 HH12 ARG A 74 -4.670 20.624 -11.847 1.00 0.00 H new ATOM 0 HH21 ARG A 74 -3.248 23.771 -12.672 1.00 0.00 H new ATOM 0 HH22 ARG A 74 -4.646 22.940 -11.982 1.00 0.00 H new ATOM 1110 N GLY A 75 1.090 17.675 -9.038 1.00 0.00 N ATOM 1111 CA GLY A 75 0.889 17.932 -7.621 1.00 0.00 C ATOM 1112 C GLY A 75 -0.601 17.958 -7.276 1.00 0.00 C ATOM 1113 O GLY A 75 -1.127 17.004 -6.707 1.00 0.00 O ATOM 0 H GLY A 75 1.401 16.729 -9.260 1.00 0.00 H new ATOM 0 HA2 GLY A 75 1.389 17.162 -7.033 1.00 0.00 H new ATOM 0 HA3 GLY A 75 1.345 18.885 -7.352 1.00 0.00 H new ATOM 1117 N GLY A 76 -1.239 19.063 -7.634 1.00 0.00 N ATOM 1118 CA GLY A 76 -2.658 19.227 -7.368 1.00 0.00 C ATOM 1119 C GLY A 76 -2.895 20.284 -6.287 1.00 0.00 C ATOM 1120 O GLY A 76 -3.618 20.038 -5.322 1.00 0.00 O ATOM 0 H GLY A 76 -0.799 19.853 -8.106 1.00 0.00 H new ATOM 0 HA2 GLY A 76 -3.172 19.517 -8.284 1.00 0.00 H new ATOM 0 HA3 GLY A 76 -3.085 18.275 -7.051 1.00 0.00 H new TER 1124 GLY A 76