USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 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 55 THR OG1 : rot 123:sc= 0.981 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.852 USER MOD Set 2.1: A 22 THR OG1 : rot -159:sc= 0.922 USER MOD Set 2.2: A 25 ASN : amide:sc= 1.06 K(o=2,f=0.11) USER MOD Set 3.1: A 6 LYS NZ :NH3+ 150:sc= 1.2 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 139:sc= 0.989 USER MOD Single : A 1 MET CE :methyl -131:sc= -0.0424 (180deg=-0.0873) USER MOD Single : A 1 MET N :NH3+ -179:sc= 1.27 (180deg=1.24) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.248 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -172:sc= 1.29 (180deg=1.04) USER MOD Single : A 14 THR OG1 : rot -85:sc= 0.146 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0371 USER MOD Single : A 27 LYS NZ :NH3+ -177:sc= 0.905 (180deg=0.637) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0568) USER MOD Single : A 31 GLN : amide:sc= -0.459 X(o=-0.46,f=-0.56) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 41 GLN : amide:sc= 1.22 K(o=1.2,f=-2.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.192 USER MOD Single : A 60 ASN : amide:sc= -0.0851 X(o=-0.085,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 92:sc= 1.21 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.156 -7.237 -5.270 1.00 9.67 N ATOM 2 CA MET A 1 11.132 -7.039 -3.795 1.00 10.38 C ATOM 3 C MET A 1 9.836 -7.467 -3.146 1.00 9.62 C ATOM 4 O MET A 1 8.764 -7.250 -3.645 1.00 9.62 O ATOM 5 CB MET A 1 11.435 -5.520 -3.391 1.00 13.77 C ATOM 6 CG MET A 1 11.786 -5.224 -1.895 1.00 16.29 C ATOM 7 SD MET A 1 12.245 -3.512 -1.632 1.00 17.17 S ATOM 8 CE MET A 1 10.528 -2.879 -1.548 1.00 16.11 C ATOM 0 H1 MET A 1 12.079 -6.939 -5.645 1.00 9.67 H new ATOM 0 H2 MET A 1 11.002 -8.242 -5.488 1.00 9.67 H new ATOM 0 H3 MET A 1 10.404 -6.669 -5.709 1.00 9.67 H new ATOM 0 HA MET A 1 11.924 -7.686 -3.419 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.263 -5.168 -4.006 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.563 -4.922 -3.656 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.929 -5.469 -1.267 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.606 -5.870 -1.581 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.427 -2.013 -2.202 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.837 -3.658 -1.869 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.297 -2.589 -0.523 1.00 16.11 H new ATOM 20 N GLN A 2 9.839 -8.116 -1.982 1.00 9.27 N ATOM 21 CA GLN A 2 8.604 -8.553 -1.395 1.00 9.07 C ATOM 22 C GLN A 2 8.317 -7.855 -0.097 1.00 8.72 C ATOM 23 O GLN A 2 9.108 -7.817 0.835 1.00 8.22 O ATOM 24 CB GLN A 2 8.540 -10.023 -0.957 1.00 14.46 C ATOM 25 CG GLN A 2 8.898 -10.977 -2.122 1.00 17.01 C ATOM 26 CD GLN A 2 8.649 -12.390 -1.690 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.317 -12.619 -0.501 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.972 -13.401 -2.511 1.00 19.49 N ATOM 0 H GLN A 2 10.677 -8.341 -1.445 1.00 9.27 H new ATOM 0 HA GLN A 2 7.912 -8.346 -2.212 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.227 -10.187 -0.127 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.539 -10.252 -0.592 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.297 -10.741 -3.000 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.942 -10.849 -2.406 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.241 -13.208 -3.476 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.949 -14.362 -2.170 1.00 19.49 H new ATOM 37 N ILE A 3 7.059 -7.335 -0.046 1.00 5.87 N ATOM 38 CA ILE A 3 6.429 -6.647 1.069 1.00 5.07 C ATOM 39 C ILE A 3 5.081 -7.268 1.354 1.00 4.01 C ATOM 40 O ILE A 3 4.328 -7.696 0.464 1.00 4.61 O ATOM 41 CB ILE A 3 6.370 -5.120 0.849 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.701 -4.663 -0.470 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.793 -4.550 0.941 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.506 -3.160 -0.440 1.00 10.83 C ATOM 0 H ILE A 3 6.433 -7.401 -0.848 1.00 5.87 H new ATOM 0 HA ILE A 3 7.043 -6.777 1.960 1.00 5.07 H new ATOM 0 HB ILE A 3 5.725 -4.729 1.636 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.321 -4.944 -1.322 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.741 -5.163 -0.596 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.764 -3.471 0.787 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.208 -4.765 1.926 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.419 -5.009 0.176 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.035 -2.836 -1.368 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.869 -2.893 0.403 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.474 -2.670 -0.334 1.00 10.83 H new ATOM 56 N PHE A 4 4.719 -7.268 2.690 1.00 4.55 N ATOM 57 CA PHE A 4 3.495 -7.893 3.176 1.00 4.68 C ATOM 58 C PHE A 4 2.554 -6.807 3.493 1.00 5.30 C ATOM 59 O PHE A 4 2.894 -5.812 4.060 1.00 5.58 O ATOM 60 CB PHE A 4 3.734 -8.822 4.403 1.00 4.83 C ATOM 61 CG PHE A 4 4.826 -9.799 4.105 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.801 -10.607 2.945 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.894 -9.905 4.999 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.782 -11.575 2.723 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.889 -10.860 4.794 1.00 10.61 C ATOM 66 CZ PHE A 4 6.817 -11.661 3.651 1.00 8.90 C ATOM 0 H PHE A 4 5.280 -6.834 3.423 1.00 4.55 H new ATOM 0 HA PHE A 4 3.088 -8.549 2.406 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.999 -8.224 5.275 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.816 -9.355 4.649 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.012 -10.473 2.220 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.949 -9.245 5.852 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.740 -12.231 1.866 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.696 -10.978 5.502 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.602 -12.382 3.479 1.00 8.90 H new ATOM 76 N VAL A 5 1.186 -6.987 3.101 1.00 4.44 N ATOM 77 CA VAL A 5 0.161 -5.942 3.366 1.00 3.87 C ATOM 78 C VAL A 5 -1.022 -6.565 4.101 1.00 4.93 C ATOM 79 O VAL A 5 -1.470 -7.617 3.723 1.00 6.84 O ATOM 80 CB VAL A 5 -0.314 -5.233 2.084 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.107 -3.979 2.494 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.908 -4.835 1.198 1.00 9.13 C ATOM 0 H VAL A 5 0.831 -7.818 2.628 1.00 4.44 H new ATOM 0 HA VAL A 5 0.625 -5.177 3.988 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.947 -5.902 1.501 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.454 -3.460 1.601 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.965 -4.273 3.099 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.465 -3.315 3.073 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.556 -4.335 0.296 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.558 -4.161 1.756 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.465 -5.731 0.923 1.00 9.13 H new ATOM 92 N LYS A 6 -1.434 -5.892 5.181 1.00 6.04 N ATOM 93 CA LYS A 6 -2.432 -6.537 6.037 1.00 6.12 C ATOM 94 C LYS A 6 -3.767 -5.887 5.745 1.00 6.57 C ATOM 95 O LYS A 6 -3.853 -4.625 5.716 1.00 5.76 O ATOM 96 CB LYS A 6 -2.102 -6.247 7.520 1.00 7.45 C ATOM 97 CG LYS A 6 -0.750 -6.849 7.974 1.00 11.12 C ATOM 98 CD LYS A 6 -0.685 -8.361 7.993 1.00 14.54 C ATOM 99 CE LYS A 6 0.459 -8.992 8.741 1.00 18.84 C ATOM 100 NZ LYS A 6 0.215 -10.418 9.031 1.00 20.55 N ATOM 0 H LYS A 6 -1.119 -4.966 5.469 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.445 -7.611 5.853 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -2.083 -5.169 7.677 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.899 -6.646 8.147 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.034 -6.477 7.314 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.525 -6.480 8.975 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.615 -8.734 8.422 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.647 -8.710 6.961 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.373 -8.893 8.155 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.620 -8.455 9.676 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.122 -10.926 9.061 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.264 -10.508 9.950 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.386 -10.826 8.286 1.00 20.55 H new ATOM 114 N THR A 7 -4.912 -6.605 5.576 1.00 7.41 N ATOM 115 CA THR A 7 -6.197 -5.998 5.248 1.00 7.48 C ATOM 116 C THR A 7 -6.943 -5.771 6.503 1.00 8.75 C ATOM 117 O THR A 7 -6.550 -6.159 7.594 1.00 8.58 O ATOM 118 CB THR A 7 -6.974 -6.805 4.252 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.348 -8.055 4.771 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.122 -6.974 3.045 1.00 9.17 C ATOM 0 H THR A 7 -4.951 -7.620 5.667 1.00 7.41 H new ATOM 0 HA THR A 7 -6.027 -5.040 4.758 1.00 7.48 H new ATOM 0 HB THR A 7 -7.898 -6.284 4.003 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.854 -8.552 4.095 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.660 -7.559 2.299 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.878 -5.995 2.632 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.203 -7.492 3.318 1.00 9.17 H new ATOM 128 N LEU A 8 -8.106 -5.114 6.407 1.00 9.84 N ATOM 129 CA LEU A 8 -8.976 -4.819 7.554 1.00 14.15 C ATOM 130 C LEU A 8 -9.562 -6.105 8.328 1.00 17.37 C ATOM 131 O LEU A 8 -9.953 -5.978 9.490 1.00 17.01 O ATOM 132 CB LEU A 8 -10.173 -4.034 7.082 1.00 16.63 C ATOM 133 CG LEU A 8 -9.960 -2.675 6.415 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.302 -1.894 6.382 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.895 -1.858 7.134 1.00 18.59 C ATOM 0 H LEU A 8 -8.474 -4.768 5.521 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.335 -4.277 8.249 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.720 -4.662 6.379 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.823 -3.878 7.943 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.611 -2.848 5.397 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.148 -0.926 5.906 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -12.040 -2.463 5.817 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.661 -1.745 7.400 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.771 -0.899 6.631 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.201 -1.690 8.167 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.949 -2.400 7.119 1.00 18.59 H new ATOM 147 N THR A 9 -9.427 -7.286 7.745 1.00 18.33 N ATOM 148 CA THR A 9 -9.746 -8.532 8.416 1.00 19.24 C ATOM 149 C THR A 9 -8.491 -9.444 8.534 1.00 19.48 C ATOM 150 O THR A 9 -8.618 -10.670 8.654 1.00 23.14 O ATOM 151 CB THR A 9 -10.914 -9.264 7.782 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.688 -9.550 6.386 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.193 -8.455 7.841 1.00 19.70 C ATOM 0 H THR A 9 -9.092 -7.405 6.789 1.00 18.33 H new ATOM 0 HA THR A 9 -10.068 -8.269 9.424 1.00 19.24 H new ATOM 0 HB THR A 9 -11.006 -10.185 8.357 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.464 -10.023 6.019 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.002 -9.018 7.376 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.446 -8.249 8.881 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.053 -7.514 7.309 1.00 19.70 H new ATOM 161 N GLY A 10 -7.279 -8.858 8.453 1.00 19.43 N ATOM 162 CA GLY A 10 -5.981 -9.418 8.851 1.00 18.74 C ATOM 163 C GLY A 10 -5.370 -10.327 7.853 1.00 17.62 C ATOM 164 O GLY A 10 -4.391 -10.998 8.217 1.00 19.74 O ATOM 0 H GLY A 10 -7.180 -7.914 8.080 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.291 -8.598 9.047 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.106 -9.960 9.788 1.00 18.74 H new ATOM 168 N LYS A 11 -5.939 -10.368 6.670 1.00 13.56 N ATOM 169 CA LYS A 11 -5.314 -11.103 5.553 1.00 11.91 C ATOM 170 C LYS A 11 -3.964 -10.575 5.106 1.00 10.18 C ATOM 171 O LYS A 11 -3.803 -9.404 4.904 1.00 9.10 O ATOM 172 CB LYS A 11 -6.332 -11.140 4.374 1.00 13.43 C ATOM 173 CG LYS A 11 -5.809 -12.080 3.313 1.00 16.69 C ATOM 174 CD LYS A 11 -6.528 -11.988 2.015 1.00 17.92 C ATOM 175 CE LYS A 11 -7.911 -12.701 2.022 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.472 -12.622 0.659 1.00 21.93 N ATOM 0 H LYS A 11 -6.822 -9.913 6.441 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.086 -12.106 5.912 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.308 -11.474 4.727 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.468 -10.141 3.960 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.752 -11.872 3.147 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.878 -13.103 3.683 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.670 -10.938 1.761 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -5.907 -12.424 1.232 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.802 -13.741 2.329 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.581 -12.226 2.738 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.452 -12.970 0.666 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.458 -11.634 0.334 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.902 -13.206 0.015 1.00 21.93 H new ATOM 190 N THR A 12 -3.011 -11.502 4.966 1.00 9.63 N ATOM 191 CA THR A 12 -1.672 -11.055 4.548 1.00 9.85 C ATOM 192 C THR A 12 -1.431 -11.229 3.079 1.00 11.66 C ATOM 193 O THR A 12 -1.318 -12.336 2.573 1.00 12.33 O ATOM 194 CB THR A 12 -0.644 -11.748 5.402 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.977 -11.493 6.759 1.00 10.91 O ATOM 196 CG2 THR A 12 0.751 -11.115 5.192 1.00 9.63 C ATOM 0 H THR A 12 -3.123 -12.504 5.123 1.00 9.63 H new ATOM 0 HA THR A 12 -1.592 -9.979 4.706 1.00 9.85 H new ATOM 0 HB THR A 12 -0.629 -12.808 5.147 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.849 -12.309 7.286 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.481 -11.629 5.817 1.00 9.63 H new ATOM 0 HG22 THR A 12 1.039 -11.209 4.145 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.717 -10.060 5.465 1.00 9.63 H new ATOM 204 N ILE A 13 -1.359 -10.114 2.368 1.00 10.42 N ATOM 205 CA ILE A 13 -1.092 -10.039 0.896 1.00 11.84 C ATOM 206 C ILE A 13 0.418 -10.076 0.709 1.00 10.55 C ATOM 207 O ILE A 13 1.074 -9.567 1.646 1.00 11.92 O ATOM 208 CB ILE A 13 -1.657 -8.730 0.394 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.149 -8.690 0.758 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.383 -8.763 -1.137 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.846 -7.618 -0.080 1.00 16.46 C ATOM 0 H ILE A 13 -1.485 -9.194 2.791 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.550 -10.862 0.347 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.217 -7.831 0.827 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.605 -9.663 0.577 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.270 -8.474 1.819 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -1.760 -7.848 -1.594 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.310 -8.841 -1.313 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.887 -9.623 -1.578 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.905 -7.587 0.176 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.395 -6.647 0.124 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.735 -7.855 -1.138 1.00 16.46 H new ATOM 223 N THR A 14 0.960 -10.621 -0.408 1.00 9.39 N ATOM 224 CA THR A 14 2.404 -10.501 -0.653 1.00 9.63 C ATOM 225 C THR A 14 2.444 -9.771 -1.964 1.00 11.20 C ATOM 226 O THR A 14 1.715 -10.054 -2.925 1.00 11.63 O ATOM 227 CB THR A 14 3.159 -11.756 -0.729 1.00 10.38 C ATOM 228 OG1 THR A 14 3.020 -12.351 0.545 1.00 16.30 O ATOM 229 CG2 THR A 14 4.673 -11.497 -0.822 1.00 11.66 C ATOM 0 H THR A 14 0.437 -11.127 -1.123 1.00 9.39 H new ATOM 0 HA THR A 14 2.891 -10.003 0.185 1.00 9.63 H new ATOM 0 HB THR A 14 2.804 -12.333 -1.583 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.701 -11.991 1.150 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.202 -12.448 -0.877 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.888 -10.910 -1.715 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.003 -10.948 0.060 1.00 11.66 H new ATOM 237 N LEU A 15 3.216 -8.687 -2.048 1.00 8.29 N ATOM 238 CA LEU A 15 3.343 -7.947 -3.329 1.00 9.03 C ATOM 239 C LEU A 15 4.749 -8.026 -3.801 1.00 8.59 C ATOM 240 O LEU A 15 5.716 -7.929 -3.026 1.00 7.79 O ATOM 241 CB LEU A 15 2.981 -6.434 -3.089 1.00 11.08 C ATOM 242 CG LEU A 15 1.659 -6.018 -2.457 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.741 -4.455 -2.189 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.433 -6.377 -3.360 1.00 15.27 C ATOM 0 H LEU A 15 3.755 -8.300 -1.273 1.00 8.29 H new ATOM 0 HA LEU A 15 2.672 -8.382 -4.070 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.773 -6.014 -2.469 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.038 -5.938 -4.058 1.00 11.08 H new ATOM 0 HG LEU A 15 1.505 -6.563 -1.526 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.810 -4.114 -1.735 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.572 -4.244 -1.516 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.897 -3.932 -3.132 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.487 -6.061 -2.867 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.525 -5.866 -4.318 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.405 -7.454 -3.524 1.00 15.27 H new ATOM 256 N GLU A 16 4.910 -8.268 -5.122 1.00 11.04 N ATOM 257 CA GLU A 16 6.174 -8.331 -5.767 1.00 11.50 C ATOM 258 C GLU A 16 6.418 -7.016 -6.473 1.00 10.13 C ATOM 259 O GLU A 16 5.779 -6.698 -7.481 1.00 9.83 O ATOM 260 CB GLU A 16 6.346 -9.587 -6.699 1.00 17.22 C ATOM 261 CG GLU A 16 6.168 -10.831 -5.934 1.00 23.33 C ATOM 262 CD GLU A 16 6.179 -12.082 -6.717 1.00 26.99 C ATOM 263 OE1 GLU A 16 5.203 -12.236 -7.573 1.00 28.90 O ATOM 264 OE2 GLU A 16 7.038 -12.949 -6.449 1.00 28.86 O ATOM 0 H GLU A 16 4.125 -8.424 -5.755 1.00 11.04 H new ATOM 0 HA GLU A 16 6.947 -8.475 -5.012 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.619 -9.546 -7.510 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.335 -9.574 -7.156 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.957 -10.889 -5.184 1.00 23.33 H new ATOM 0 HG3 GLU A 16 5.222 -10.771 -5.397 1.00 23.33 H new ATOM 271 N VAL A 17 7.350 -6.135 -6.008 1.00 8.99 N ATOM 272 CA VAL A 17 7.353 -4.700 -6.256 1.00 8.85 C ATOM 273 C VAL A 17 8.838 -4.368 -6.364 1.00 8.04 C ATOM 274 O VAL A 17 9.674 -5.168 -6.025 1.00 8.99 O ATOM 275 CB VAL A 17 6.723 -3.789 -5.233 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.179 -3.859 -5.192 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.180 -4.229 -3.794 1.00 10.54 C ATOM 0 H VAL A 17 8.137 -6.435 -5.433 1.00 8.99 H new ATOM 0 HA VAL A 17 6.730 -4.516 -7.131 1.00 8.85 H new ATOM 0 HB VAL A 17 7.037 -2.785 -5.517 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.804 -3.175 -4.431 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.776 -3.576 -6.165 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.867 -4.875 -4.952 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.726 -3.572 -3.052 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.865 -5.256 -3.611 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.266 -4.164 -3.721 1.00 10.54 H new ATOM 287 N GLU A 18 9.121 -3.150 -6.809 1.00 7.29 N ATOM 288 CA GLU A 18 10.468 -2.615 -6.740 1.00 7.08 C ATOM 289 C GLU A 18 10.473 -1.525 -5.628 1.00 6.45 C ATOM 290 O GLU A 18 9.435 -0.926 -5.362 1.00 5.28 O ATOM 291 CB GLU A 18 10.973 -1.994 -8.115 1.00 10.28 C ATOM 292 CG GLU A 18 11.068 -3.042 -9.286 1.00 12.65 C ATOM 293 CD GLU A 18 12.171 -4.060 -9.083 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.303 -3.623 -8.679 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.904 -5.265 -9.203 1.00 18.17 O ATOM 0 H GLU A 18 8.434 -2.518 -7.220 1.00 7.29 H new ATOM 0 HA GLU A 18 11.155 -3.431 -6.516 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.297 -1.192 -8.411 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.954 -1.544 -7.962 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.114 -3.562 -9.379 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.236 -2.515 -10.225 1.00 12.65 H new ATOM 302 N PRO A 19 11.512 -1.106 -4.948 1.00 7.24 N ATOM 303 CA PRO A 19 11.393 0.082 -4.041 1.00 7.07 C ATOM 304 C PRO A 19 11.209 1.423 -4.761 1.00 6.65 C ATOM 305 O PRO A 19 10.861 2.415 -4.123 1.00 6.37 O ATOM 306 CB PRO A 19 12.806 0.088 -3.417 1.00 7.61 C ATOM 307 CG PRO A 19 13.673 -0.623 -4.449 1.00 8.16 C ATOM 308 CD PRO A 19 12.810 -1.728 -5.050 1.00 7.49 C ATOM 0 HA PRO A 19 10.531 -0.003 -3.380 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.156 1.104 -3.234 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.821 -0.431 -2.459 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.007 0.071 -5.220 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.568 -1.038 -3.985 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.083 -1.958 -6.080 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.872 -2.660 -4.488 1.00 7.49 H new ATOM 316 N SER A 20 11.493 1.499 -6.093 1.00 6.80 N ATOM 317 CA SER A 20 11.103 2.638 -6.911 1.00 6.28 C ATOM 318 C SER A 20 9.678 2.565 -7.462 1.00 8.45 C ATOM 319 O SER A 20 9.275 3.370 -8.288 1.00 7.26 O ATOM 320 CB SER A 20 11.964 2.590 -8.188 1.00 8.57 C ATOM 321 OG SER A 20 11.963 1.288 -8.808 1.00 11.13 O ATOM 0 H SER A 20 11.993 0.772 -6.605 1.00 6.80 H new ATOM 0 HA SER A 20 11.210 3.515 -6.273 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.593 3.328 -8.900 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.988 2.871 -7.942 1.00 8.57 H new ATOM 0 HG SER A 20 12.521 1.309 -9.614 1.00 11.13 H new ATOM 327 N ASP A 21 8.854 1.636 -6.906 1.00 7.50 N ATOM 328 CA ASP A 21 7.469 1.518 -7.280 1.00 7.70 C ATOM 329 C ASP A 21 6.778 2.647 -6.490 1.00 7.08 C ATOM 330 O ASP A 21 7.106 3.001 -5.328 1.00 8.11 O ATOM 331 CB ASP A 21 6.836 0.156 -7.061 1.00 11.00 C ATOM 332 CG ASP A 21 6.654 -0.627 -8.346 1.00 15.32 C ATOM 333 OD1 ASP A 21 5.889 -0.140 -9.264 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.254 -1.721 -8.569 1.00 14.36 O ATOM 0 H ASP A 21 9.153 0.967 -6.196 1.00 7.50 H new ATOM 0 HA ASP A 21 7.355 1.616 -8.360 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.457 -0.421 -6.376 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.866 0.285 -6.581 1.00 11.00 H new ATOM 339 N THR A 22 5.727 3.237 -7.107 1.00 5.37 N ATOM 340 CA THR A 22 4.899 4.318 -6.459 1.00 6.01 C ATOM 341 C THR A 22 3.826 3.693 -5.652 1.00 8.01 C ATOM 342 O THR A 22 3.458 2.509 -5.884 1.00 8.11 O ATOM 343 CB THR A 22 4.240 5.412 -7.321 1.00 8.92 C ATOM 344 OG1 THR A 22 3.444 4.829 -8.355 1.00 10.22 O ATOM 345 CG2 THR A 22 5.286 6.315 -7.877 1.00 9.65 C ATOM 0 H THR A 22 5.422 2.994 -8.049 1.00 5.37 H new ATOM 0 HA THR A 22 5.661 4.860 -5.898 1.00 6.01 H new ATOM 0 HB THR A 22 3.574 6.007 -6.696 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.310 5.483 -9.073 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.814 7.087 -8.486 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.835 6.783 -7.060 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.975 5.738 -8.493 1.00 9.65 H new ATOM 353 N ILE A 23 3.276 4.472 -4.780 1.00 8.32 N ATOM 354 CA ILE A 23 2.101 4.127 -4.022 1.00 9.92 C ATOM 355 C ILE A 23 0.877 3.869 -4.915 1.00 10.01 C ATOM 356 O ILE A 23 0.039 3.034 -4.709 1.00 8.71 O ATOM 357 CB ILE A 23 1.878 5.159 -2.907 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.069 5.243 -1.959 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.637 4.741 -2.059 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.711 3.960 -1.439 1.00 12.30 C ATOM 0 H ILE A 23 3.639 5.400 -4.562 1.00 8.32 H new ATOM 0 HA ILE A 23 2.263 3.168 -3.530 1.00 9.92 H new ATOM 0 HB ILE A 23 1.735 6.127 -3.387 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.847 5.816 -2.463 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.756 5.825 -1.092 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.475 5.471 -1.266 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.244 4.700 -2.699 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.811 3.760 -1.618 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.542 4.210 -0.779 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.971 3.381 -0.887 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.080 3.371 -2.279 1.00 12.30 H new ATOM 372 N GLU A 24 0.693 4.603 -6.004 1.00 9.54 N ATOM 373 CA GLU A 24 -0.281 4.338 -7.051 1.00 11.81 C ATOM 374 C GLU A 24 -0.160 2.965 -7.711 1.00 11.14 C ATOM 375 O GLU A 24 -1.165 2.270 -7.906 1.00 10.62 O ATOM 376 CB GLU A 24 -0.146 5.494 -8.081 1.00 19.24 C ATOM 377 CG GLU A 24 -1.077 5.392 -9.373 1.00 27.76 C ATOM 378 CD GLU A 24 -0.752 6.564 -10.235 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.163 7.709 -9.862 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.061 6.369 -11.284 1.00 36.51 O ATOM 0 H GLU A 24 1.246 5.440 -6.189 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.275 4.305 -6.605 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.364 6.434 -7.573 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.892 5.543 -8.409 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.896 4.459 -9.906 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.130 5.400 -9.092 1.00 27.76 H new ATOM 387 N ASN A 25 1.038 2.550 -8.018 1.00 9.43 N ATOM 388 CA ASN A 25 1.285 1.268 -8.575 1.00 10.96 C ATOM 389 C ASN A 25 1.219 0.139 -7.536 1.00 9.68 C ATOM 390 O ASN A 25 0.816 -0.987 -7.807 1.00 9.33 O ATOM 391 CB ASN A 25 2.800 1.207 -9.220 1.00 16.78 C ATOM 392 CG ASN A 25 2.717 1.930 -10.581 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.427 1.280 -11.573 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.945 3.243 -10.659 1.00 24.70 N ATOM 0 H ASN A 25 1.879 3.111 -7.882 1.00 9.43 H new ATOM 0 HA ASN A 25 0.507 1.123 -9.325 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.522 1.693 -8.564 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.128 0.175 -9.346 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.878 3.720 -11.558 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.186 3.770 -9.819 1.00 24.70 H new ATOM 401 N VAL A 26 1.618 0.415 -6.263 1.00 6.52 N ATOM 402 CA VAL A 26 1.460 -0.499 -5.182 1.00 5.53 C ATOM 403 C VAL A 26 -0.020 -0.700 -4.755 1.00 4.42 C ATOM 404 O VAL A 26 -0.455 -1.868 -4.745 1.00 3.40 O ATOM 405 CB VAL A 26 2.232 0.097 -4.001 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.815 -0.581 -2.663 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.733 -0.133 -4.188 1.00 8.12 C ATOM 0 H VAL A 26 2.058 1.295 -5.994 1.00 6.52 H new ATOM 0 HA VAL A 26 1.827 -1.477 -5.493 1.00 5.53 H new ATOM 0 HB VAL A 26 2.003 1.162 -3.964 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.378 -0.140 -1.841 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.749 -0.430 -2.495 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.026 -1.649 -2.715 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.274 0.294 -3.344 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.933 -1.203 -4.244 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.062 0.346 -5.110 1.00 8.12 H new ATOM 417 N LYS A 27 -0.841 0.347 -4.674 1.00 2.64 N ATOM 418 CA LYS A 27 -2.282 0.164 -4.481 1.00 4.14 C ATOM 419 C LYS A 27 -2.967 -0.461 -5.710 1.00 5.58 C ATOM 420 O LYS A 27 -3.893 -1.251 -5.519 1.00 4.11 O ATOM 421 CB LYS A 27 -2.937 1.560 -4.188 1.00 3.97 C ATOM 422 CG LYS A 27 -2.628 2.102 -2.751 1.00 7.45 C ATOM 423 CD LYS A 27 -3.301 3.387 -2.415 1.00 9.02 C ATOM 424 CE LYS A 27 -3.487 4.394 -3.560 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.199 5.564 -3.069 1.00 15.47 N ATOM 0 H LYS A 27 -0.540 1.319 -4.738 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.418 -0.521 -3.644 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.583 2.281 -4.924 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.017 1.480 -4.314 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.926 1.349 -2.021 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.551 2.234 -2.651 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.283 3.158 -2.002 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.729 3.873 -1.625 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.517 4.688 -3.961 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -4.043 3.933 -4.376 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.369 6.222 -3.856 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.109 5.270 -2.660 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.628 6.037 -2.339 1.00 15.47 H new ATOM 439 N ALA A 28 -2.615 -0.198 -7.000 1.00 6.61 N ATOM 440 CA ALA A 28 -3.163 -1.026 -8.088 1.00 7.74 C ATOM 441 C ALA A 28 -2.744 -2.494 -8.007 1.00 9.17 C ATOM 442 O ALA A 28 -3.556 -3.380 -8.276 1.00 11.45 O ATOM 443 CB ALA A 28 -2.736 -0.389 -9.406 1.00 7.68 C ATOM 0 H ALA A 28 -1.983 0.547 -7.294 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.249 -1.049 -8.003 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -3.125 -0.977 -10.237 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -3.130 0.626 -9.464 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.648 -0.360 -9.460 1.00 7.68 H new ATOM 449 N LYS A 29 -1.521 -2.803 -7.578 1.00 8.96 N ATOM 450 CA LYS A 29 -1.180 -4.147 -7.249 1.00 7.90 C ATOM 451 C LYS A 29 -2.013 -4.822 -6.144 1.00 6.92 C ATOM 452 O LYS A 29 -2.358 -5.979 -6.244 1.00 6.87 O ATOM 453 CB LYS A 29 0.385 -4.237 -6.971 1.00 10.28 C ATOM 454 CG LYS A 29 1.286 -4.038 -8.238 1.00 14.94 C ATOM 455 CD LYS A 29 2.762 -4.056 -7.794 1.00 19.69 C ATOM 456 CE LYS A 29 3.612 -3.067 -8.609 1.00 22.63 C ATOM 457 NZ LYS A 29 3.609 -3.452 -10.022 1.00 24.98 N ATOM 0 H LYS A 29 -0.766 -2.128 -7.457 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.448 -4.740 -8.124 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.653 -3.484 -6.229 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.607 -5.210 -6.533 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.099 -4.829 -8.964 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.049 -3.093 -8.727 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.827 -3.805 -6.735 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.164 -5.062 -7.909 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.217 -2.057 -8.498 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.634 -3.053 -8.229 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.290 -2.864 -10.543 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.877 -4.453 -10.110 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.657 -3.313 -10.418 1.00 24.98 H new ATOM 471 N ILE A 30 -2.436 -4.080 -5.101 1.00 4.57 N ATOM 472 CA ILE A 30 -3.439 -4.505 -4.080 1.00 5.58 C ATOM 473 C ILE A 30 -4.806 -4.679 -4.746 1.00 7.26 C ATOM 474 O ILE A 30 -5.606 -5.584 -4.358 1.00 9.46 O ATOM 475 CB ILE A 30 -3.433 -3.609 -2.848 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.129 -3.850 -2.056 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.780 -3.779 -2.019 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.039 -3.052 -0.774 1.00 2.00 C ATOM 0 H ILE A 30 -2.084 -3.138 -4.933 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.160 -5.480 -3.681 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.425 -2.555 -3.127 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.049 -4.911 -1.819 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.278 -3.600 -2.690 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.753 -3.130 -1.144 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.630 -3.508 -2.646 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.882 -4.816 -1.698 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.097 -3.274 -0.273 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.086 -1.988 -1.004 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.869 -3.319 -0.120 1.00 2.00 H new ATOM 490 N GLN A 31 -5.092 -3.805 -5.767 1.00 7.06 N ATOM 491 CA GLN A 31 -6.344 -3.977 -6.538 1.00 8.67 C ATOM 492 C GLN A 31 -6.434 -5.295 -7.252 1.00 10.90 C ATOM 493 O GLN A 31 -7.476 -5.924 -7.196 1.00 9.63 O ATOM 494 CB GLN A 31 -6.594 -2.769 -7.482 1.00 9.12 C ATOM 495 CG GLN A 31 -7.824 -3.015 -8.400 1.00 10.76 C ATOM 496 CD GLN A 31 -8.084 -1.778 -9.275 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.163 -1.184 -9.245 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.069 -1.388 -10.048 1.00 14.76 N ATOM 0 H GLN A 31 -4.503 -3.023 -6.053 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.154 -3.998 -5.809 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.754 -1.868 -6.889 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.709 -2.594 -8.095 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.649 -3.886 -9.031 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.703 -3.233 -7.793 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.193 -1.910 -10.041 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.169 -0.568 -10.646 1.00 14.76 H new ATOM 507 N ASP A 32 -5.376 -5.684 -7.929 1.00 10.93 N ATOM 508 CA ASP A 32 -5.285 -6.960 -8.575 1.00 14.01 C ATOM 509 C ASP A 32 -5.445 -8.132 -7.649 1.00 14.04 C ATOM 510 O ASP A 32 -6.055 -9.122 -7.944 1.00 13.39 O ATOM 511 CB ASP A 32 -3.947 -7.097 -9.346 1.00 18.01 C ATOM 512 CG ASP A 32 -3.825 -6.249 -10.500 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.799 -6.026 -11.254 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.661 -5.764 -10.809 1.00 25.17 O ATOM 0 H ASP A 32 -4.543 -5.106 -8.044 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.127 -6.987 -9.267 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.127 -6.877 -8.663 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.830 -8.134 -9.661 1.00 18.01 H new ATOM 519 N LYS A 33 -4.953 -8.068 -6.426 1.00 14.22 N ATOM 520 CA LYS A 33 -5.153 -9.064 -5.404 1.00 14.00 C ATOM 521 C LYS A 33 -6.588 -9.058 -4.755 1.00 12.37 C ATOM 522 O LYS A 33 -7.203 -10.116 -4.613 1.00 12.17 O ATOM 523 CB LYS A 33 -4.150 -8.783 -4.247 1.00 18.62 C ATOM 524 CG LYS A 33 -2.665 -8.944 -4.621 1.00 24.00 C ATOM 525 CD LYS A 33 -2.115 -10.310 -4.738 1.00 27.61 C ATOM 526 CE LYS A 33 -0.652 -10.334 -5.107 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.247 -11.750 -4.936 1.00 30.06 N ATOM 0 H LYS A 33 -4.380 -7.286 -6.110 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.012 -10.027 -5.895 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.310 -7.767 -3.886 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.376 -9.455 -3.419 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.506 -8.439 -5.574 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.075 -8.411 -3.875 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.252 -10.832 -3.791 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.681 -10.859 -5.490 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.496 -9.998 -6.132 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.070 -9.675 -4.463 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.760 -11.854 -5.173 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.402 -12.039 -3.949 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.815 -12.352 -5.566 1.00 30.06 H new ATOM 541 N GLU A 34 -7.131 -7.866 -4.353 1.00 10.11 N ATOM 542 CA GLU A 34 -8.284 -7.796 -3.483 1.00 10.07 C ATOM 543 C GLU A 34 -9.448 -6.941 -4.029 1.00 9.32 C ATOM 544 O GLU A 34 -10.469 -6.746 -3.379 1.00 11.61 O ATOM 545 CB GLU A 34 -7.874 -7.241 -2.066 1.00 14.77 C ATOM 546 CG GLU A 34 -7.138 -8.225 -1.160 1.00 18.75 C ATOM 547 CD GLU A 34 -8.120 -9.242 -0.515 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.087 -8.808 0.209 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.916 -10.433 -0.804 1.00 21.95 O ATOM 0 H GLU A 34 -6.766 -6.956 -4.635 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.647 -8.822 -3.416 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.243 -6.364 -2.208 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.775 -6.906 -1.552 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.384 -8.760 -1.737 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.612 -7.678 -0.378 1.00 18.75 H new ATOM 556 N GLY A 35 -9.416 -6.345 -5.227 1.00 7.22 N ATOM 557 CA GLY A 35 -10.624 -5.737 -5.818 1.00 6.29 C ATOM 558 C GLY A 35 -11.029 -4.304 -5.443 1.00 6.93 C ATOM 559 O GLY A 35 -11.917 -3.796 -6.071 1.00 7.41 O ATOM 0 H GLY A 35 -8.579 -6.269 -5.804 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.504 -5.766 -6.901 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.465 -6.385 -5.573 1.00 6.29 H new ATOM 563 N ILE A 36 -10.493 -3.665 -4.409 1.00 5.86 N ATOM 564 CA ILE A 36 -10.927 -2.352 -3.952 1.00 6.07 C ATOM 565 C ILE A 36 -10.365 -1.243 -4.918 1.00 6.36 C ATOM 566 O ILE A 36 -9.137 -1.339 -5.103 1.00 6.18 O ATOM 567 CB ILE A 36 -10.716 -1.963 -2.517 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.949 -3.082 -1.505 1.00 8.52 C ATOM 569 CG2 ILE A 36 -11.344 -0.609 -2.104 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.664 -3.590 -0.920 1.00 9.49 C ATOM 0 H ILE A 36 -9.730 -4.054 -3.855 1.00 5.86 H new ATOM 0 HA ILE A 36 -12.013 -2.437 -3.991 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.642 -1.782 -2.477 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.593 -2.718 -0.704 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -11.477 -3.904 -1.989 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -11.137 -0.418 -1.051 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.916 0.190 -2.709 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -12.422 -0.645 -2.261 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.879 -4.385 -0.206 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -9.030 -3.980 -1.717 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.148 -2.775 -0.412 1.00 9.49 H new ATOM 582 N PRO A 37 -11.042 -0.312 -5.548 1.00 8.65 N ATOM 583 CA PRO A 37 -10.459 0.806 -6.242 1.00 9.18 C ATOM 584 C PRO A 37 -9.317 1.549 -5.524 1.00 9.85 C ATOM 585 O PRO A 37 -9.507 1.920 -4.364 1.00 8.51 O ATOM 586 CB PRO A 37 -11.638 1.749 -6.410 1.00 11.42 C ATOM 587 CG PRO A 37 -12.826 0.833 -6.476 1.00 9.27 C ATOM 588 CD PRO A 37 -12.528 -0.265 -5.505 1.00 8.33 C ATOM 0 HA PRO A 37 -9.980 0.450 -7.154 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.716 2.444 -5.574 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.545 2.348 -7.316 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.743 1.358 -6.208 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.966 0.441 -7.483 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.901 -0.040 -4.506 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.976 -1.211 -5.807 1.00 8.33 H new ATOM 596 N PRO A 38 -8.177 1.814 -6.176 1.00 8.71 N ATOM 597 CA PRO A 38 -7.166 2.601 -5.583 1.00 9.08 C ATOM 598 C PRO A 38 -7.467 3.998 -4.998 1.00 9.28 C ATOM 599 O PRO A 38 -6.734 4.400 -4.069 1.00 6.50 O ATOM 600 CB PRO A 38 -6.098 2.691 -6.677 1.00 10.31 C ATOM 601 CG PRO A 38 -6.175 1.273 -7.207 1.00 10.81 C ATOM 602 CD PRO A 38 -7.656 1.093 -7.348 1.00 12.00 C ATOM 0 HA PRO A 38 -6.902 2.100 -4.651 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.335 3.437 -7.436 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.113 2.940 -6.283 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.655 1.161 -8.158 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.737 0.552 -6.517 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.029 1.513 -8.282 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.940 0.041 -7.336 1.00 12.00 H new ATOM 610 N ASP A 39 -8.488 4.667 -5.538 1.00 11.20 N ATOM 611 CA ASP A 39 -9.073 5.931 -5.117 1.00 14.96 C ATOM 612 C ASP A 39 -9.688 5.802 -3.716 1.00 13.99 C ATOM 613 O ASP A 39 -9.692 6.680 -2.879 1.00 13.75 O ATOM 614 CB ASP A 39 -10.203 6.396 -6.064 1.00 24.16 C ATOM 615 CG ASP A 39 -9.816 6.325 -7.485 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.104 7.219 -7.971 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.200 5.268 -8.107 1.00 34.22 O ATOM 0 H ASP A 39 -8.968 4.298 -6.359 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.260 6.657 -5.129 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.086 5.779 -5.900 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.480 7.421 -5.817 1.00 24.16 H new ATOM 622 N GLN A 40 -10.257 4.610 -3.438 1.00 11.60 N ATOM 623 CA GLN A 40 -10.730 4.365 -2.047 1.00 10.76 C ATOM 624 C GLN A 40 -9.661 3.803 -1.159 1.00 8.01 C ATOM 625 O GLN A 40 -9.813 3.966 0.055 1.00 8.96 O ATOM 626 CB GLN A 40 -11.894 3.319 -2.137 1.00 11.14 C ATOM 627 CG GLN A 40 -13.180 3.900 -2.734 1.00 14.85 C ATOM 628 CD GLN A 40 -14.264 2.900 -2.705 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.231 1.916 -3.415 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.264 3.014 -1.876 1.00 18.16 N ATOM 0 H GLN A 40 -10.397 3.847 -4.100 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.042 5.316 -1.615 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.569 2.474 -2.743 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.106 2.933 -1.140 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.480 4.786 -2.174 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.999 4.219 -3.761 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.328 3.826 -1.262 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.982 2.291 -1.841 1.00 18.16 H new ATOM 639 N GLN A 41 -8.648 3.082 -1.705 1.00 6.52 N ATOM 640 CA GLN A 41 -7.512 2.634 -0.898 1.00 3.87 C ATOM 641 C GLN A 41 -6.611 3.743 -0.390 1.00 4.79 C ATOM 642 O GLN A 41 -6.369 4.768 -1.047 1.00 6.34 O ATOM 643 CB GLN A 41 -6.580 1.534 -1.611 1.00 4.20 C ATOM 644 CG GLN A 41 -7.306 0.258 -2.247 1.00 3.20 C ATOM 645 CD GLN A 41 -6.194 -0.419 -3.048 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.070 -0.574 -2.533 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.509 -1.062 -4.165 1.00 7.13 N ATOM 0 H GLN A 41 -8.605 2.808 -2.687 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.023 2.179 -0.049 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.017 2.030 -2.401 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.856 1.179 -0.878 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.706 -0.402 -1.477 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.142 0.547 -2.884 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.430 -0.934 -4.585 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.831 -1.685 -4.604 1.00 7.13 H new ATOM 656 N ARG A 42 -6.257 3.582 0.923 1.00 5.73 N ATOM 657 CA ARG A 42 -5.237 4.318 1.646 1.00 6.97 C ATOM 658 C ARG A 42 -4.348 3.321 2.398 1.00 7.15 C ATOM 659 O ARG A 42 -4.656 2.119 2.467 1.00 7.33 O ATOM 660 CB ARG A 42 -5.844 5.316 2.611 1.00 13.23 C ATOM 661 CG ARG A 42 -6.479 6.582 1.864 1.00 21.27 C ATOM 662 CD ARG A 42 -6.818 7.774 2.818 1.00 26.14 C ATOM 663 NE ARG A 42 -6.968 8.925 1.898 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.230 10.199 2.234 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.503 10.581 3.522 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.172 11.134 1.339 1.00 36.39 N ATOM 0 H ARG A 42 -6.718 2.890 1.514 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.642 4.885 0.931 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.615 4.822 3.202 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.077 5.656 3.307 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.783 6.927 1.099 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.388 6.270 1.350 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.733 7.589 3.381 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.024 7.943 3.546 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.861 8.729 0.903 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.512 9.886 4.269 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.697 11.560 3.733 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.927 10.904 0.376 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.372 12.100 1.597 1.00 36.39 H new ATOM 680 N LEU A 43 -3.153 3.730 2.908 1.00 4.65 N ATOM 681 CA LEU A 43 -2.071 2.819 3.280 1.00 3.51 C ATOM 682 C LEU A 43 -1.388 3.362 4.466 1.00 5.56 C ATOM 683 O LEU A 43 -1.091 4.529 4.523 1.00 4.19 O ATOM 684 CB LEU A 43 -1.038 2.689 2.157 1.00 3.74 C ATOM 685 CG LEU A 43 -1.446 1.757 0.992 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.289 1.587 -0.015 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.825 0.371 1.472 1.00 6.41 C ATOM 0 H LEU A 43 -2.927 4.712 3.068 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.502 1.838 3.477 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.836 3.681 1.754 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.104 2.323 2.584 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.306 2.233 0.521 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.604 0.927 -0.823 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.018 2.560 -0.426 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.574 1.154 0.492 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.104 -0.246 0.618 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.976 -0.081 1.985 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.668 0.442 2.159 1.00 6.41 H new ATOM 699 N ILE A 44 -1.097 2.528 5.490 1.00 4.58 N ATOM 700 CA ILE A 44 -0.444 2.929 6.686 1.00 5.55 C ATOM 701 C ILE A 44 0.818 2.083 6.753 1.00 5.46 C ATOM 702 O ILE A 44 0.744 0.866 6.787 1.00 6.04 O ATOM 703 CB ILE A 44 -1.292 2.727 7.896 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.615 3.615 7.760 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.431 3.168 9.070 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.387 5.152 7.717 1.00 13.90 C ATOM 0 H ILE A 44 -1.331 1.535 5.474 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.226 3.997 6.671 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.616 1.694 8.027 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.140 3.317 6.852 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.273 3.386 8.598 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.991 3.047 9.997 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.471 2.558 9.109 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.156 4.215 8.946 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.347 5.660 7.624 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.895 5.473 8.635 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.759 5.403 6.862 1.00 13.90 H new ATOM 718 N PHE A 45 1.957 2.724 6.860 1.00 6.75 N ATOM 719 CA PHE A 45 3.209 1.985 7.208 1.00 4.70 C ATOM 720 C PHE A 45 3.804 2.662 8.475 1.00 6.34 C ATOM 721 O PHE A 45 4.085 3.862 8.419 1.00 5.45 O ATOM 722 CB PHE A 45 4.259 2.031 6.087 1.00 5.51 C ATOM 723 CG PHE A 45 5.621 1.320 6.498 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.669 -0.068 6.715 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.817 2.036 6.692 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.837 -0.672 7.279 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.988 1.500 7.324 1.00 6.64 C ATOM 728 CZ PHE A 45 8.013 0.100 7.597 1.00 6.84 C ATOM 0 H PHE A 45 2.073 3.728 6.721 1.00 6.75 H new ATOM 0 HA PHE A 45 2.959 0.936 7.369 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.856 1.549 5.196 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.460 3.070 5.824 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.819 -0.682 6.455 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.856 3.057 6.342 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.838 -1.735 7.472 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.822 2.135 7.584 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.886 -0.367 8.029 1.00 6.84 H new ATOM 738 N ALA A 46 3.954 1.917 9.560 1.00 6.53 N ATOM 739 CA ALA A 46 4.381 2.331 10.832 1.00 7.15 C ATOM 740 C ALA A 46 3.629 3.475 11.517 1.00 9.00 C ATOM 741 O ALA A 46 4.125 4.456 12.089 1.00 11.15 O ATOM 742 CB ALA A 46 5.855 2.590 10.723 1.00 8.99 C ATOM 0 H ALA A 46 3.753 0.917 9.539 1.00 6.53 H new ATOM 0 HA ALA A 46 4.139 1.521 11.520 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.240 2.916 11.689 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.364 1.675 10.420 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.034 3.367 9.980 1.00 8.99 H new ATOM 748 N GLY A 47 2.295 3.444 11.379 1.00 9.35 N ATOM 749 CA GLY A 47 1.418 4.566 11.792 1.00 11.68 C ATOM 750 C GLY A 47 1.399 5.815 10.896 1.00 11.14 C ATOM 751 O GLY A 47 0.738 6.795 11.238 1.00 13.93 O ATOM 0 H GLY A 47 1.791 2.651 10.982 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.398 4.188 11.864 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.715 4.875 12.794 1.00 11.68 H new ATOM 755 N LYS A 48 2.050 5.756 9.735 1.00 10.47 N ATOM 756 CA LYS A 48 2.234 6.887 8.823 1.00 8.82 C ATOM 757 C LYS A 48 1.743 6.555 7.380 1.00 7.68 C ATOM 758 O LYS A 48 1.976 5.521 6.782 1.00 6.47 O ATOM 759 CB LYS A 48 3.649 7.438 8.836 1.00 9.74 C ATOM 760 CG LYS A 48 3.720 8.892 8.356 1.00 14.14 C ATOM 761 CD LYS A 48 5.056 9.630 8.659 1.00 16.32 C ATOM 762 CE LYS A 48 5.102 11.054 8.190 1.00 20.04 C ATOM 763 NZ LYS A 48 5.251 11.154 6.728 1.00 23.92 N ATOM 0 H LYS A 48 2.477 4.895 9.392 1.00 10.47 H new ATOM 0 HA LYS A 48 1.601 7.689 9.202 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.051 7.373 9.847 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.282 6.818 8.201 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.551 8.910 7.279 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.904 9.449 8.817 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.232 9.609 9.735 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.874 9.081 8.192 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.189 11.565 8.496 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.933 11.567 8.674 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 5.278 12.156 6.450 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.135 10.690 6.437 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.445 10.687 6.264 1.00 23.92 H new ATOM 777 N GLN A 49 0.871 7.552 6.873 1.00 8.89 N ATOM 778 CA GLN A 49 0.148 7.504 5.651 1.00 7.18 C ATOM 779 C GLN A 49 1.024 7.492 4.407 1.00 8.23 C ATOM 780 O GLN A 49 2.090 8.109 4.298 1.00 9.70 O ATOM 781 CB GLN A 49 -0.837 8.653 5.506 1.00 11.67 C ATOM 782 CG GLN A 49 -2.129 8.441 6.351 1.00 15.82 C ATOM 783 CD GLN A 49 -3.108 9.540 6.074 1.00 20.21 C ATOM 784 OE1 GLN A 49 -2.953 10.432 5.262 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.251 9.411 6.855 1.00 20.67 N ATOM 0 H GLN A 49 0.699 8.417 7.385 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.383 6.554 5.715 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.355 9.582 5.812 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.108 8.765 4.456 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.576 7.476 6.112 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.881 8.423 7.412 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.329 8.643 7.522 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.011 10.084 6.761 1.00 20.67 H new ATOM 794 N LEU A 50 0.610 6.787 3.333 1.00 6.51 N ATOM 795 CA LEU A 50 1.342 6.702 2.124 1.00 7.41 C ATOM 796 C LEU A 50 0.538 7.283 1.038 1.00 8.27 C ATOM 797 O LEU A 50 -0.586 6.922 0.787 1.00 8.34 O ATOM 798 CB LEU A 50 1.841 5.261 1.709 1.00 7.13 C ATOM 799 CG LEU A 50 2.498 4.404 2.849 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.033 3.129 2.226 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.627 4.981 3.613 1.00 9.11 C ATOM 0 H LEU A 50 -0.265 6.263 3.317 1.00 6.51 H new ATOM 0 HA LEU A 50 2.259 7.262 2.304 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.993 4.706 1.308 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.563 5.368 0.900 1.00 7.13 H new ATOM 0 HG LEU A 50 1.688 4.294 3.570 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.496 2.514 2.997 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.214 2.578 1.765 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.775 3.378 1.467 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.965 4.263 4.361 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.447 5.210 2.933 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.301 5.895 4.109 1.00 9.11 H new ATOM 813 N GLU A 51 1.054 8.355 0.360 1.00 9.43 N ATOM 814 CA GLU A 51 0.352 9.094 -0.640 1.00 11.90 C ATOM 815 C GLU A 51 0.658 8.620 -2.032 1.00 11.49 C ATOM 816 O GLU A 51 1.797 8.255 -2.263 1.00 9.88 O ATOM 817 CB GLU A 51 0.471 10.598 -0.557 1.00 16.56 C ATOM 818 CG GLU A 51 0.465 11.084 0.892 1.00 26.06 C ATOM 819 CD GLU A 51 0.151 12.560 1.054 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.023 13.008 0.842 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.054 13.388 1.411 1.00 32.13 O ATOM 0 H GLU A 51 1.997 8.706 0.527 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.691 8.875 -0.409 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.392 10.918 -1.045 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.354 11.059 -1.099 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.267 10.505 1.454 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.440 10.881 1.335 1.00 26.06 H new ATOM 828 N ASP A 52 -0.309 8.557 -2.977 1.00 12.71 N ATOM 829 CA ASP A 52 -0.205 8.026 -4.344 1.00 16.56 C ATOM 830 C ASP A 52 1.031 8.394 -5.085 1.00 15.83 C ATOM 831 O ASP A 52 1.710 7.565 -5.681 1.00 17.21 O ATOM 832 CB ASP A 52 -1.436 8.491 -5.113 1.00 21.05 C ATOM 833 CG ASP A 52 -2.808 8.040 -4.486 1.00 25.12 C ATOM 834 OD1 ASP A 52 -3.159 8.483 -3.388 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.466 7.290 -5.176 1.00 25.82 O ATOM 0 H ASP A 52 -1.249 8.903 -2.783 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.149 6.941 -4.257 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.420 9.579 -5.175 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.376 8.112 -6.133 1.00 21.05 H new ATOM 840 N GLY A 53 1.398 9.685 -5.055 1.00 15.00 N ATOM 841 CA GLY A 53 2.547 10.236 -5.799 1.00 11.77 C ATOM 842 C GLY A 53 3.940 10.039 -5.249 1.00 11.10 C ATOM 843 O GLY A 53 4.905 10.399 -5.920 1.00 11.25 O ATOM 0 H GLY A 53 0.900 10.386 -4.507 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.526 9.808 -6.801 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.385 11.308 -5.907 1.00 11.77 H new ATOM 847 N ARG A 54 4.202 9.449 -3.996 1.00 8.53 N ATOM 848 CA ARG A 54 5.495 9.116 -3.496 1.00 9.05 C ATOM 849 C ARG A 54 5.857 7.667 -3.806 1.00 8.96 C ATOM 850 O ARG A 54 5.101 6.857 -4.302 1.00 11.60 O ATOM 851 CB ARG A 54 5.557 9.509 -1.957 1.00 7.97 C ATOM 852 CG ARG A 54 5.647 11.065 -1.658 1.00 9.62 C ATOM 853 CD ARG A 54 6.814 11.752 -2.219 1.00 12.20 C ATOM 854 NE ARG A 54 6.656 13.202 -1.942 1.00 18.23 N ATOM 855 CZ ARG A 54 6.977 13.711 -0.794 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.799 13.080 0.076 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.526 14.950 -0.470 1.00 23.38 N ATOM 0 H ARG A 54 3.455 9.214 -3.342 1.00 8.53 H new ATOM 0 HA ARG A 54 6.269 9.692 -4.004 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.672 9.111 -1.461 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.421 9.019 -1.508 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.746 11.543 -2.043 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.647 11.210 -0.578 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.733 11.374 -1.771 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.885 11.572 -3.292 1.00 12.20 H new ATOM 0 HE ARG A 54 6.286 13.811 -2.672 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.191 12.169 -0.162 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.027 13.515 0.970 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.942 15.468 -1.127 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.771 15.363 0.430 1.00 23.38 H new ATOM 871 N THR A 55 7.131 7.249 -3.674 1.00 9.05 N ATOM 872 CA THR A 55 7.683 5.875 -3.858 1.00 9.03 C ATOM 873 C THR A 55 8.007 5.284 -2.555 1.00 8.15 C ATOM 874 O THR A 55 8.288 5.957 -1.570 1.00 5.91 O ATOM 875 CB THR A 55 8.963 5.815 -4.679 1.00 11.15 C ATOM 876 OG1 THR A 55 9.849 6.765 -4.138 1.00 11.95 O ATOM 877 CG2 THR A 55 8.636 6.172 -6.144 1.00 11.71 C ATOM 0 H THR A 55 7.865 7.908 -3.416 1.00 9.05 H new ATOM 0 HA THR A 55 6.901 5.334 -4.391 1.00 9.03 H new ATOM 0 HB THR A 55 9.408 4.820 -4.652 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.683 6.323 -3.877 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.547 6.132 -6.740 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.912 5.460 -6.539 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.217 7.177 -6.189 1.00 11.71 H new ATOM 885 N LEU A 56 8.101 3.997 -2.469 1.00 6.91 N ATOM 886 CA LEU A 56 8.547 3.220 -1.227 1.00 8.29 C ATOM 887 C LEU A 56 9.925 3.599 -0.670 1.00 8.05 C ATOM 888 O LEU A 56 10.237 3.586 0.551 1.00 10.17 O ATOM 889 CB LEU A 56 8.597 1.663 -1.511 1.00 6.60 C ATOM 890 CG LEU A 56 7.263 0.998 -1.840 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.602 -0.468 -2.200 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.133 1.144 -0.759 1.00 8.64 C ATOM 0 H LEU A 56 7.876 3.385 -3.254 1.00 6.91 H new ATOM 0 HA LEU A 56 7.794 3.490 -0.487 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.282 1.487 -2.341 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.021 1.168 -0.637 1.00 6.60 H new ATOM 0 HG LEU A 56 6.798 1.520 -2.676 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.685 -1.003 -2.447 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.275 -0.486 -3.057 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.085 -0.949 -1.349 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.233 0.633 -1.102 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.467 0.701 0.179 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.913 2.200 -0.603 1.00 8.64 H new ATOM 904 N SER A 57 10.878 3.929 -1.562 1.00 8.92 N ATOM 905 CA SER A 57 12.205 4.447 -1.270 1.00 9.00 C ATOM 906 C SER A 57 12.223 5.660 -0.424 1.00 9.44 C ATOM 907 O SER A 57 13.020 5.810 0.510 1.00 10.91 O ATOM 908 CB SER A 57 12.915 4.646 -2.536 1.00 10.32 C ATOM 909 OG SER A 57 12.210 5.345 -3.488 1.00 13.59 O ATOM 0 H SER A 57 10.720 3.831 -2.565 1.00 8.92 H new ATOM 0 HA SER A 57 12.720 3.705 -0.660 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.848 5.173 -2.335 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.182 3.671 -2.944 1.00 10.32 H new ATOM 0 HG SER A 57 12.754 5.434 -4.298 1.00 13.59 H new ATOM 915 N ASP A 58 11.295 6.615 -0.734 1.00 9.11 N ATOM 916 CA ASP A 58 11.142 7.869 0.031 1.00 7.91 C ATOM 917 C ASP A 58 10.600 7.662 1.432 1.00 9.12 C ATOM 918 O ASP A 58 10.895 8.401 2.357 1.00 8.61 O ATOM 919 CB ASP A 58 10.217 8.793 -0.746 1.00 8.41 C ATOM 920 CG ASP A 58 10.382 10.301 -0.377 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.513 10.818 -0.526 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.366 10.956 -0.004 1.00 11.70 O ATOM 0 H ASP A 58 10.644 6.529 -1.514 1.00 9.11 H new ATOM 0 HA ASP A 58 12.134 8.304 0.152 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.403 8.666 -1.812 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.184 8.495 -0.565 1.00 8.41 H new ATOM 927 N TYR A 59 9.835 6.558 1.644 1.00 7.97 N ATOM 928 CA TYR A 59 9.370 6.183 2.990 1.00 8.45 C ATOM 929 C TYR A 59 10.286 5.191 3.686 1.00 10.98 C ATOM 930 O TYR A 59 9.997 4.829 4.865 1.00 12.95 O ATOM 931 CB TYR A 59 8.019 5.494 2.910 1.00 7.94 C ATOM 932 CG TYR A 59 6.965 6.430 2.360 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.618 7.655 3.010 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.160 6.077 1.202 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.664 8.506 2.520 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.219 6.982 0.741 1.00 6.52 C ATOM 937 CZ TYR A 59 4.935 8.170 1.401 1.00 6.76 C ATOM 938 OH TYR A 59 4.032 9.131 0.947 1.00 7.63 O ATOM 0 H TYR A 59 9.534 5.924 0.904 1.00 7.97 H new ATOM 0 HA TYR A 59 9.338 7.119 3.548 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.094 4.611 2.275 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.723 5.149 3.901 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.129 7.920 3.924 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.294 5.125 0.710 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.482 9.448 3.015 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.684 6.754 -0.169 1.00 6.52 H new ATOM 0 HH TYR A 59 4.367 10.025 1.169 1.00 7.63 H new ATOM 948 N ASN A 60 11.374 4.791 3.020 1.00 12.38 N ATOM 949 CA ASN A 60 12.340 3.796 3.459 1.00 13.94 C ATOM 950 C ASN A 60 11.699 2.415 3.746 1.00 14.16 C ATOM 951 O ASN A 60 11.936 1.818 4.784 1.00 14.26 O ATOM 952 CB ASN A 60 13.099 4.228 4.734 1.00 19.23 C ATOM 953 CG ASN A 60 14.139 5.269 4.547 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.321 5.015 4.766 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.710 6.475 4.097 1.00 24.09 N ATOM 0 H ASN A 60 11.612 5.180 2.108 1.00 12.38 H new ATOM 0 HA ASN A 60 13.033 3.711 2.622 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.373 4.594 5.460 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.569 3.346 5.170 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.381 7.223 3.924 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.716 6.633 3.931 1.00 24.09 H new ATOM 962 N ILE A 61 10.780 1.981 2.824 1.00 11.08 N ATOM 963 CA ILE A 61 10.133 0.743 2.913 1.00 11.78 C ATOM 964 C ILE A 61 10.941 -0.376 2.230 1.00 13.74 C ATOM 965 O ILE A 61 11.018 -0.400 0.990 1.00 14.60 O ATOM 966 CB ILE A 61 8.670 0.779 2.466 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.838 1.588 3.499 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.054 -0.568 2.172 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.415 1.953 3.136 1.00 11.42 C ATOM 0 H ILE A 61 10.504 2.530 2.010 1.00 11.08 H new ATOM 0 HA ILE A 61 10.092 0.502 3.975 1.00 11.78 H new ATOM 0 HB ILE A 61 8.654 1.280 1.498 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.810 1.016 4.426 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.376 2.512 3.711 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.017 -0.434 1.864 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.611 -1.056 1.372 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.089 -1.188 3.068 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.964 2.515 3.954 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.415 2.563 2.233 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.840 1.044 2.960 1.00 11.42 H new ATOM 981 N GLN A 62 11.614 -1.201 3.045 1.00 13.97 N ATOM 982 CA GLN A 62 12.509 -2.193 2.574 1.00 15.52 C ATOM 983 C GLN A 62 11.861 -3.558 2.369 1.00 13.94 C ATOM 984 O GLN A 62 10.660 -3.664 2.537 1.00 12.15 O ATOM 985 CB GLN A 62 13.772 -2.206 3.452 1.00 19.53 C ATOM 986 CG GLN A 62 14.519 -0.828 3.379 1.00 26.38 C ATOM 987 CD GLN A 62 15.884 -0.966 3.963 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.296 -1.920 4.678 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.656 0.067 3.624 1.00 32.71 N ATOM 0 H GLN A 62 11.530 -1.173 4.061 1.00 13.97 H new ATOM 0 HA GLN A 62 12.819 -1.926 1.564 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.499 -2.422 4.485 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.439 -3.004 3.125 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.588 -0.495 2.343 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.956 -0.069 3.921 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.279 0.816 3.043 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.623 0.108 3.945 1.00 32.71 H new ATOM 998 N LYS A 63 12.561 -4.651 2.062 1.00 11.73 N ATOM 999 CA LYS A 63 11.999 -6.005 2.015 1.00 11.97 C ATOM 1000 C LYS A 63 11.362 -6.471 3.332 1.00 10.41 C ATOM 1001 O LYS A 63 11.791 -6.049 4.422 1.00 9.59 O ATOM 1002 CB LYS A 63 12.952 -7.004 1.440 1.00 13.73 C ATOM 1003 CG LYS A 63 14.135 -7.352 2.369 1.00 16.98 C ATOM 1004 CD LYS A 63 15.139 -8.390 1.826 1.00 20.19 C ATOM 1005 CE LYS A 63 16.228 -8.810 2.821 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.268 -9.654 2.190 1.00 25.97 N ATOM 0 H LYS A 63 13.555 -4.621 1.834 1.00 11.73 H new ATOM 0 HA LYS A 63 11.164 -5.938 1.318 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.406 -7.918 1.206 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.344 -6.617 0.499 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.678 -6.434 2.593 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.734 -7.723 3.312 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.589 -9.278 1.514 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.617 -7.982 0.936 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.693 -7.920 3.245 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.772 -9.356 3.647 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.982 -9.913 2.900 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.830 -10.517 1.808 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.723 -9.126 1.418 1.00 25.97 H new ATOM 1020 N GLU A 64 10.347 -7.350 3.289 1.00 10.04 N ATOM 1021 CA GLU A 64 9.741 -8.080 4.450 1.00 10.94 C ATOM 1022 C GLU A 64 9.078 -7.147 5.475 1.00 9.74 C ATOM 1023 O GLU A 64 9.200 -7.225 6.661 1.00 9.42 O ATOM 1024 CB GLU A 64 10.812 -8.955 5.162 1.00 18.31 C ATOM 1025 CG GLU A 64 11.315 -10.230 4.374 1.00 24.16 C ATOM 1026 CD GLU A 64 12.405 -10.950 5.112 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.971 -10.452 6.116 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.785 -12.076 4.599 1.00 31.72 O ATOM 0 H GLU A 64 9.894 -7.593 2.408 1.00 10.04 H new ATOM 0 HA GLU A 64 8.956 -8.711 4.034 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.675 -8.327 5.382 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.404 -9.283 6.118 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.478 -10.909 4.210 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.679 -9.929 3.392 1.00 24.16 H new ATOM 1035 N SER A 65 8.486 -6.158 4.881 1.00 6.85 N ATOM 1036 CA SER A 65 7.945 -5.047 5.645 1.00 6.90 C ATOM 1037 C SER A 65 6.493 -5.267 5.834 1.00 4.72 C ATOM 1038 O SER A 65 5.826 -5.761 4.898 1.00 3.91 O ATOM 1039 CB SER A 65 8.036 -3.604 5.076 1.00 7.28 C ATOM 1040 OG SER A 65 9.445 -3.217 4.972 1.00 10.56 O ATOM 0 H SER A 65 8.359 -6.085 3.872 1.00 6.85 H new ATOM 0 HA SER A 65 8.581 -5.065 6.530 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.560 -3.555 4.097 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.502 -2.910 5.725 1.00 7.28 H new ATOM 0 HG SER A 65 9.783 -3.449 4.082 1.00 10.56 H new ATOM 1046 N THR A 66 5.823 -4.893 6.944 1.00 4.48 N ATOM 1047 CA THR A 66 4.408 -5.005 7.218 1.00 3.80 C ATOM 1048 C THR A 66 3.702 -3.610 6.877 1.00 4.60 C ATOM 1049 O THR A 66 3.726 -2.651 7.650 1.00 5.33 O ATOM 1050 CB THR A 66 4.038 -5.484 8.589 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.631 -6.733 8.933 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.538 -5.726 8.611 1.00 3.40 C ATOM 0 H THR A 66 6.318 -4.470 7.729 1.00 4.48 H new ATOM 0 HA THR A 66 4.040 -5.801 6.570 1.00 3.80 H new ATOM 0 HB THR A 66 4.382 -4.723 9.289 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.353 -6.989 9.837 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.240 -6.076 9.599 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.016 -4.797 8.383 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.280 -6.479 7.866 1.00 3.40 H new ATOM 1060 N LEU A 67 2.988 -3.565 5.760 1.00 4.17 N ATOM 1061 CA LEU A 67 2.155 -2.456 5.343 1.00 3.85 C ATOM 1062 C LEU A 67 0.737 -2.771 5.755 1.00 3.80 C ATOM 1063 O LEU A 67 0.405 -3.929 5.927 1.00 5.54 O ATOM 1064 CB LEU A 67 2.100 -2.292 3.790 1.00 7.18 C ATOM 1065 CG LEU A 67 3.351 -1.685 3.129 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.625 -2.645 3.335 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.075 -1.276 1.668 1.00 11.66 C ATOM 0 H LEU A 67 2.976 -4.337 5.094 1.00 4.17 H new ATOM 0 HA LEU A 67 2.569 -1.554 5.793 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.919 -3.272 3.348 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.243 -1.667 3.541 1.00 7.18 H new ATOM 0 HG LEU A 67 3.607 -0.752 3.630 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.498 -2.198 2.860 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.816 -2.772 4.401 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.425 -3.617 2.884 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.979 -0.851 1.232 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.773 -2.153 1.095 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.277 -0.534 1.642 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.115 -1.736 6.031 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.565 -1.892 6.376 1.00 4.17 C ATOM 1081 C HIS A 68 -2.310 -1.224 5.294 1.00 5.32 C ATOM 1082 O HIS A 68 -1.929 -0.119 4.810 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.846 -1.130 7.752 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.518 -2.019 8.934 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.268 -2.290 9.449 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.397 -2.722 9.672 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.402 -3.130 10.434 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.661 -3.470 10.596 1.00 16.30 N ATOM 0 H HIS A 68 0.188 -0.762 6.020 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.854 -2.938 6.480 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.248 -0.220 7.798 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.892 -0.826 7.798 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.472 -2.710 9.569 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.414 -3.499 11.038 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -2.029 -4.147 11.265 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.460 -1.813 4.984 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.419 -1.319 3.977 1.00 3.97 C ATOM 1098 C LEU A 69 -5.580 -0.747 4.721 1.00 5.07 C ATOM 1099 O LEU A 69 -6.115 -1.474 5.514 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.871 -2.439 3.019 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.836 -2.056 1.905 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.315 -0.945 0.928 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.360 -3.301 1.151 1.00 9.96 C ATOM 0 H LEU A 69 -3.769 -2.674 5.435 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.948 -0.561 3.352 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.981 -2.871 2.561 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.337 -3.225 3.614 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.679 -1.588 2.414 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.072 -0.742 0.171 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.110 -0.034 1.490 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.400 -1.286 0.444 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.046 -2.988 0.364 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.521 -3.838 0.709 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.883 -3.955 1.848 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.047 0.495 4.413 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.150 1.150 5.062 1.00 6.26 C ATOM 1117 C VAL A 70 -7.979 1.770 3.943 1.00 9.22 C ATOM 1118 O VAL A 70 -7.498 1.927 2.831 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.830 2.274 6.042 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.083 1.639 7.228 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.905 3.378 5.559 1.00 8.54 C ATOM 0 H VAL A 70 -5.631 1.063 3.675 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.633 0.383 5.667 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.795 2.736 6.249 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.834 2.411 7.956 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.718 0.888 7.698 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.167 1.168 6.871 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.764 4.109 6.355 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -4.941 2.950 5.284 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.346 3.868 4.691 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.226 2.049 4.204 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.123 2.451 3.120 1.00 16.06 C ATOM 1133 C LEU A 71 -10.888 3.741 3.456 1.00 18.09 C ATOM 1134 O LEU A 71 -11.444 3.908 4.556 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.137 1.309 2.635 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.432 0.054 2.188 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.498 -1.003 1.791 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.664 0.289 0.931 1.00 19.57 C ATOM 0 H LEU A 71 -9.651 2.012 5.130 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.459 2.641 2.277 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.820 1.066 3.449 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.743 1.692 1.814 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.781 -0.261 3.004 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.001 -1.917 1.465 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.132 -1.221 2.651 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.111 -0.614 0.978 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.165 -0.633 0.631 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.346 0.606 0.142 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.919 1.066 1.100 1.00 19.57 H new