USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 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 120:sc= 1.34 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.07 USER MOD Set 2.1: A 22 THR OG1 : rot 147:sc= 0.576 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.625 K(o=1.2,f=0.024) USER MOD Set 3.1: A 6 LYS NZ :NH3+ 145:sc= 0.724 (180deg=-0.00326) USER MOD Set 3.2: A 12 THR OG1 : rot 140:sc= 0.656 USER MOD Single : A 1 MET CE :methyl -175:sc=-0.00236 (180deg=-0.0712) USER MOD Single : A 1 MET N :NH3+ 163:sc= 1.29 (180deg=1.24) USER MOD Single : A 2 GLN : amide:sc= -0.365 X(o=-0.37,f=-0.62) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.108 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= 1.27 (180deg=0.946) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= 2.04 (180deg=1.85) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc=-0.00696 (180deg=-0.121) USER MOD Single : A 31 GLN : amide:sc= -0.54 K(o=-0.54,f=-2.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 41 GLN : amide:sc= 1.15 K(o=1.1,f=-6.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 59 TYR OH : rot 70:sc= 0.318 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0101 K(o=-0.01,f=-1.4!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 81:sc= 1.18 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -2.43! X(o=-2.4!,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.973 -6.400 -4.410 1.00 9.67 N ATOM 2 CA MET A 1 11.643 -6.773 -3.036 1.00 10.38 C ATOM 3 C MET A 1 10.212 -7.136 -2.848 1.00 9.62 C ATOM 4 O MET A 1 9.299 -6.644 -3.511 1.00 9.62 O ATOM 5 CB MET A 1 12.049 -5.648 -2.102 1.00 13.77 C ATOM 6 CG MET A 1 11.288 -4.312 -2.237 1.00 16.29 C ATOM 7 SD MET A 1 11.932 -3.034 -1.196 1.00 17.17 S ATOM 8 CE MET A 1 10.532 -2.020 -1.464 1.00 16.11 C ATOM 0 H1 MET A 1 12.881 -5.892 -4.423 1.00 9.67 H new ATOM 0 H2 MET A 1 12.047 -7.257 -4.994 1.00 9.67 H new ATOM 0 H3 MET A 1 11.227 -5.785 -4.791 1.00 9.67 H new ATOM 0 HA MET A 1 12.205 -7.676 -2.798 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.933 -6.001 -1.077 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.110 -5.449 -2.253 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.329 -3.981 -3.275 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.238 -4.474 -1.995 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.685 -1.054 -0.982 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.389 -1.873 -2.534 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.649 -2.500 -1.043 1.00 16.11 H new ATOM 20 N GLN A 2 9.910 -8.039 -1.875 1.00 9.27 N ATOM 21 CA GLN A 2 8.551 -8.398 -1.537 1.00 9.07 C ATOM 22 C GLN A 2 8.160 -7.601 -0.283 1.00 8.72 C ATOM 23 O GLN A 2 8.951 -7.498 0.631 1.00 8.22 O ATOM 24 CB GLN A 2 8.446 -9.904 -1.280 1.00 14.46 C ATOM 25 CG GLN A 2 8.459 -10.677 -2.631 1.00 17.01 C ATOM 26 CD GLN A 2 8.527 -12.231 -2.636 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.132 -12.904 -3.580 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.973 -12.799 -1.503 1.00 19.49 N ATOM 0 H GLN A 2 10.616 -8.523 -1.320 1.00 9.27 H new ATOM 0 HA GLN A 2 7.875 -8.161 -2.359 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.276 -10.233 -0.655 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.529 -10.125 -0.734 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.561 -10.390 -3.178 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.311 -10.313 -3.205 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.296 -12.214 -0.732 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.988 -13.815 -1.414 1.00 19.49 H new ATOM 37 N ILE A 3 6.956 -7.061 -0.189 1.00 5.87 N ATOM 38 CA ILE A 3 6.478 -6.342 0.991 1.00 5.07 C ATOM 39 C ILE A 3 5.144 -7.102 1.358 1.00 4.01 C ATOM 40 O ILE A 3 4.563 -7.849 0.589 1.00 4.61 O ATOM 41 CB ILE A 3 6.236 -4.812 0.791 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.394 -4.583 -0.436 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.635 -4.081 0.772 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.236 -3.096 -0.802 1.00 10.83 C ATOM 0 H ILE A 3 6.268 -7.108 -0.941 1.00 5.87 H new ATOM 0 HA ILE A 3 7.232 -6.349 1.778 1.00 5.07 H new ATOM 0 HB ILE A 3 5.667 -4.382 1.616 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.842 -5.111 -1.278 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.407 -5.017 -0.276 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.484 -3.010 0.633 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.149 -4.255 1.717 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.239 -4.472 -0.047 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.618 -3.005 -1.695 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.761 -2.567 0.024 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.217 -2.662 -0.994 1.00 10.83 H new ATOM 56 N PHE A 4 4.752 -7.044 2.645 1.00 4.55 N ATOM 57 CA PHE A 4 3.562 -7.670 3.197 1.00 4.68 C ATOM 58 C PHE A 4 2.513 -6.601 3.433 1.00 5.30 C ATOM 59 O PHE A 4 2.780 -5.548 4.028 1.00 5.58 O ATOM 60 CB PHE A 4 3.896 -8.420 4.500 1.00 4.83 C ATOM 61 CG PHE A 4 4.997 -9.431 4.332 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.813 -10.581 3.589 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.320 -9.207 4.892 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.837 -11.563 3.464 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.334 -10.076 4.716 1.00 10.61 C ATOM 66 CZ PHE A 4 7.081 -11.306 4.036 1.00 8.90 C ATOM 0 H PHE A 4 5.287 -6.535 3.349 1.00 4.55 H new ATOM 0 HA PHE A 4 3.173 -8.405 2.492 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.187 -7.698 5.264 1.00 4.83 H new ATOM 0 HB3 PHE A 4 3.000 -8.924 4.862 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.868 -10.739 3.090 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.496 -8.312 5.470 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.653 -12.487 2.937 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.323 -9.846 5.084 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.864 -12.046 3.964 1.00 8.90 H new ATOM 76 N VAL A 5 1.296 -6.793 2.854 1.00 4.44 N ATOM 77 CA VAL A 5 0.161 -5.865 3.070 1.00 3.87 C ATOM 78 C VAL A 5 -0.861 -6.589 3.988 1.00 4.93 C ATOM 79 O VAL A 5 -1.293 -7.697 3.688 1.00 6.84 O ATOM 80 CB VAL A 5 -0.558 -5.392 1.794 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.856 -4.618 2.043 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.413 -4.598 0.829 1.00 9.13 C ATOM 0 H VAL A 5 1.081 -7.578 2.239 1.00 4.44 H new ATOM 0 HA VAL A 5 0.576 -4.959 3.513 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.864 -6.310 1.293 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.293 -4.325 1.089 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.559 -5.251 2.585 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.641 -3.727 2.633 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.135 -4.282 -0.059 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.803 -3.721 1.346 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.241 -5.243 0.535 1.00 9.13 H new ATOM 92 N LYS A 6 -1.262 -5.913 5.055 1.00 6.04 N ATOM 93 CA LYS A 6 -2.343 -6.339 5.931 1.00 6.12 C ATOM 94 C LYS A 6 -3.621 -5.615 5.875 1.00 6.57 C ATOM 95 O LYS A 6 -3.719 -4.411 5.921 1.00 5.76 O ATOM 96 CB LYS A 6 -1.853 -6.213 7.352 1.00 7.45 C ATOM 97 CG LYS A 6 -0.868 -7.359 7.633 1.00 11.12 C ATOM 98 CD LYS A 6 -0.809 -7.636 9.165 1.00 14.54 C ATOM 99 CE LYS A 6 0.288 -8.645 9.662 1.00 18.84 C ATOM 100 NZ LYS A 6 0.017 -10.069 9.136 1.00 20.55 N ATOM 0 H LYS A 6 -0.834 -5.033 5.342 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.573 -7.345 5.581 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.365 -5.250 7.500 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.692 -6.256 8.047 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.181 -8.259 7.103 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.123 -7.099 7.262 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.653 -6.686 9.676 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.783 -8.011 9.480 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.270 -8.312 9.327 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.309 -8.655 10.752 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.921 -10.544 8.940 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.510 -10.609 9.852 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.543 -10.015 8.261 1.00 20.55 H new ATOM 114 N THR A 7 -4.723 -6.492 5.889 1.00 7.41 N ATOM 115 CA THR A 7 -6.062 -6.032 5.854 1.00 7.48 C ATOM 116 C THR A 7 -6.827 -6.234 7.128 1.00 8.75 C ATOM 117 O THR A 7 -6.582 -7.195 7.869 1.00 8.58 O ATOM 118 CB THR A 7 -6.815 -6.552 4.608 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.163 -7.925 4.769 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.912 -6.489 3.390 1.00 9.17 C ATOM 0 H THR A 7 -4.634 -7.507 5.925 1.00 7.41 H new ATOM 0 HA THR A 7 -5.992 -4.948 5.761 1.00 7.48 H new ATOM 0 HB THR A 7 -7.703 -5.932 4.485 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.640 -8.237 3.972 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.452 -6.857 2.518 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.605 -5.457 3.218 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.030 -7.107 3.559 1.00 9.17 H new ATOM 128 N LEU A 8 -7.769 -5.392 7.366 1.00 9.84 N ATOM 129 CA LEU A 8 -8.551 -5.417 8.589 1.00 14.15 C ATOM 130 C LEU A 8 -9.241 -6.776 8.743 1.00 17.37 C ATOM 131 O LEU A 8 -9.317 -7.358 9.823 1.00 17.01 O ATOM 132 CB LEU A 8 -9.570 -4.261 8.774 1.00 16.63 C ATOM 133 CG LEU A 8 -9.052 -2.817 8.693 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.191 -1.786 8.671 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.968 -2.442 9.668 1.00 18.59 C ATOM 0 H LEU A 8 -8.036 -4.650 6.719 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.824 -5.257 9.385 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.348 -4.379 8.019 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.047 -4.390 9.746 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.547 -2.789 7.727 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.772 -0.782 8.613 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.826 -1.964 7.804 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.784 -1.880 9.581 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.685 -1.401 9.515 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.334 -2.572 10.687 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.099 -3.081 9.510 1.00 18.59 H new ATOM 147 N THR A 9 -9.734 -7.393 7.644 1.00 18.33 N ATOM 148 CA THR A 9 -10.515 -8.595 7.741 1.00 19.24 C ATOM 149 C THR A 9 -9.676 -9.832 7.710 1.00 19.48 C ATOM 150 O THR A 9 -10.255 -10.908 7.654 1.00 23.14 O ATOM 151 CB THR A 9 -11.747 -8.668 6.809 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.369 -8.505 5.481 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.836 -7.665 7.187 1.00 19.70 C ATOM 0 H THR A 9 -9.591 -7.059 6.691 1.00 18.33 H new ATOM 0 HA THR A 9 -10.958 -8.540 8.735 1.00 19.24 H new ATOM 0 HB THR A 9 -12.178 -9.661 6.936 1.00 18.97 H new ATOM 0 HG1 THR A 9 -12.161 -8.556 4.907 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.675 -7.762 6.498 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.176 -7.863 8.204 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.435 -6.653 7.129 1.00 19.70 H new ATOM 161 N GLY A 10 -8.369 -9.740 7.825 1.00 19.43 N ATOM 162 CA GLY A 10 -7.539 -10.820 8.275 1.00 18.74 C ATOM 163 C GLY A 10 -6.700 -11.417 7.173 1.00 17.62 C ATOM 164 O GLY A 10 -6.325 -12.600 7.242 1.00 19.74 O ATOM 0 H GLY A 10 -7.849 -8.891 7.602 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.884 -10.461 9.069 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.168 -11.598 8.708 1.00 18.74 H new ATOM 168 N LYS A 11 -6.461 -10.781 6.018 1.00 13.56 N ATOM 169 CA LYS A 11 -5.627 -11.319 4.922 1.00 11.91 C ATOM 170 C LYS A 11 -4.250 -10.679 5.028 1.00 10.18 C ATOM 171 O LYS A 11 -4.083 -9.572 5.540 1.00 9.10 O ATOM 172 CB LYS A 11 -6.210 -10.970 3.553 1.00 13.43 C ATOM 173 CG LYS A 11 -5.667 -11.988 2.502 1.00 16.69 C ATOM 174 CD LYS A 11 -6.457 -11.938 1.144 1.00 17.92 C ATOM 175 CE LYS A 11 -7.986 -11.987 1.250 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.649 -11.980 -0.048 1.00 21.93 N ATOM 0 H LYS A 11 -6.847 -9.860 5.810 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.583 -12.404 5.013 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.299 -11.006 3.586 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -5.933 -9.954 3.273 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.614 -11.781 2.313 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.725 -12.995 2.914 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.179 -11.024 0.619 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.129 -12.774 0.526 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.278 -12.884 1.796 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.332 -11.133 1.833 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.598 -11.566 0.049 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.091 -11.415 -0.720 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.731 -12.955 -0.401 1.00 21.93 H new ATOM 190 N THR A 12 -3.173 -11.449 4.624 1.00 9.63 N ATOM 191 CA THR A 12 -1.858 -10.914 4.526 1.00 9.85 C ATOM 192 C THR A 12 -1.338 -11.232 3.153 1.00 11.66 C ATOM 193 O THR A 12 -1.305 -12.414 2.756 1.00 12.33 O ATOM 194 CB THR A 12 -0.827 -11.234 5.597 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.337 -11.123 6.900 1.00 10.91 O ATOM 196 CG2 THR A 12 0.411 -10.304 5.453 1.00 9.63 C ATOM 0 H THR A 12 -3.244 -12.435 4.373 1.00 9.63 H new ATOM 0 HA THR A 12 -1.992 -9.849 4.714 1.00 9.85 H new ATOM 0 HB THR A 12 -0.540 -12.274 5.443 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.989 -11.855 7.451 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.140 -10.546 6.227 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.863 -10.449 4.472 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.100 -9.265 5.560 1.00 9.63 H new ATOM 204 N ILE A 13 -1.092 -10.174 2.316 1.00 10.42 N ATOM 205 CA ILE A 13 -0.940 -10.249 0.866 1.00 11.84 C ATOM 206 C ILE A 13 0.447 -9.867 0.519 1.00 10.55 C ATOM 207 O ILE A 13 0.831 -8.738 0.838 1.00 11.92 O ATOM 208 CB ILE A 13 -1.857 -9.221 0.125 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.340 -9.332 0.763 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.808 -9.458 -1.363 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.412 -8.398 0.216 1.00 16.46 C ATOM 0 H ILE A 13 -0.995 -9.222 2.668 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.199 -11.264 0.567 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.512 -8.196 0.263 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.687 -10.357 0.631 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.258 -9.159 1.836 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.450 -8.736 -1.868 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.783 -9.341 -1.716 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.155 -10.468 -1.582 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.353 -8.582 0.734 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.108 -7.363 0.373 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.543 -8.580 -0.851 1.00 16.46 H new ATOM 223 N THR A 14 1.201 -10.714 -0.152 1.00 9.39 N ATOM 224 CA THR A 14 2.563 -10.397 -0.623 1.00 9.63 C ATOM 225 C THR A 14 2.533 -9.625 -1.867 1.00 11.20 C ATOM 226 O THR A 14 1.895 -10.007 -2.861 1.00 11.63 O ATOM 227 CB THR A 14 3.403 -11.602 -0.936 1.00 10.38 C ATOM 228 OG1 THR A 14 3.322 -12.499 0.131 1.00 16.30 O ATOM 229 CG2 THR A 14 4.924 -11.320 -1.097 1.00 11.66 C ATOM 0 H THR A 14 0.895 -11.656 -0.396 1.00 9.39 H new ATOM 0 HA THR A 14 2.996 -9.844 0.210 1.00 9.63 H new ATOM 0 HB THR A 14 3.010 -11.974 -1.882 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.866 -13.290 -0.065 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.445 -12.251 -1.321 1.00 11.66 H new ATOM 0 HG22 THR A 14 5.079 -10.612 -1.911 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.316 -10.899 -0.171 1.00 11.66 H new ATOM 237 N LEU A 15 3.246 -8.564 -2.012 1.00 8.29 N ATOM 238 CA LEU A 15 3.440 -7.936 -3.292 1.00 9.03 C ATOM 239 C LEU A 15 4.888 -7.801 -3.559 1.00 8.59 C ATOM 240 O LEU A 15 5.666 -7.218 -2.770 1.00 7.79 O ATOM 241 CB LEU A 15 2.804 -6.511 -3.381 1.00 11.08 C ATOM 242 CG LEU A 15 1.299 -6.400 -3.390 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.861 -4.981 -3.401 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.720 -7.303 -4.544 1.00 15.27 C ATOM 0 H LEU A 15 3.721 -8.094 -1.242 1.00 8.29 H new ATOM 0 HA LEU A 15 2.947 -8.574 -4.026 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.176 -5.928 -2.539 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.178 -6.036 -4.288 1.00 11.08 H new ATOM 0 HG LEU A 15 0.876 -6.790 -2.464 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.228 -4.936 -3.407 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.240 -4.476 -2.512 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.249 -4.487 -4.292 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.367 -7.227 -4.555 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.117 -6.968 -5.502 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.009 -8.340 -4.374 1.00 15.27 H new ATOM 256 N GLU A 16 5.264 -8.340 -4.732 1.00 11.04 N ATOM 257 CA GLU A 16 6.576 -8.108 -5.349 1.00 11.50 C ATOM 258 C GLU A 16 6.587 -6.711 -5.938 1.00 10.13 C ATOM 259 O GLU A 16 5.809 -6.354 -6.759 1.00 9.83 O ATOM 260 CB GLU A 16 6.884 -9.142 -6.459 1.00 17.22 C ATOM 261 CG GLU A 16 6.799 -10.612 -6.018 1.00 23.33 C ATOM 262 CD GLU A 16 7.362 -11.554 -7.030 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.620 -11.383 -7.314 1.00 28.90 O ATOM 264 OE2 GLU A 16 6.611 -12.352 -7.600 1.00 28.86 O ATOM 0 H GLU A 16 4.660 -8.953 -5.280 1.00 11.04 H new ATOM 0 HA GLU A 16 7.344 -8.215 -4.583 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.189 -8.985 -7.284 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.885 -8.951 -6.845 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.334 -10.735 -5.076 1.00 23.33 H new ATOM 0 HG3 GLU A 16 5.757 -10.870 -5.829 1.00 23.33 H new ATOM 271 N VAL A 17 7.588 -5.889 -5.481 1.00 8.99 N ATOM 272 CA VAL A 17 7.798 -4.463 -5.893 1.00 8.85 C ATOM 273 C VAL A 17 9.265 -4.078 -6.096 1.00 8.04 C ATOM 274 O VAL A 17 10.184 -4.680 -5.534 1.00 8.99 O ATOM 275 CB VAL A 17 7.107 -3.500 -4.956 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.626 -3.618 -5.077 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.697 -3.625 -3.477 1.00 10.54 C ATOM 0 H VAL A 17 8.282 -6.207 -4.804 1.00 8.99 H new ATOM 0 HA VAL A 17 7.332 -4.383 -6.875 1.00 8.85 H new ATOM 0 HB VAL A 17 7.323 -2.472 -5.247 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.148 -2.916 -4.394 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.325 -3.391 -6.100 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.320 -4.634 -4.826 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.184 -2.922 -2.820 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.547 -4.640 -3.110 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.763 -3.398 -3.490 1.00 10.54 H new ATOM 287 N GLU A 18 9.474 -3.090 -6.945 1.00 7.29 N ATOM 288 CA GLU A 18 10.778 -2.374 -7.020 1.00 7.08 C ATOM 289 C GLU A 18 10.694 -1.261 -5.954 1.00 6.45 C ATOM 290 O GLU A 18 9.594 -0.871 -5.601 1.00 5.28 O ATOM 291 CB GLU A 18 11.123 -1.627 -8.313 1.00 10.28 C ATOM 292 CG GLU A 18 11.313 -2.621 -9.462 1.00 12.65 C ATOM 293 CD GLU A 18 11.519 -2.008 -10.822 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.689 -1.770 -11.163 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.528 -1.861 -11.607 1.00 18.17 O ATOM 0 H GLU A 18 8.771 -2.749 -7.601 1.00 7.29 H new ATOM 0 HA GLU A 18 11.532 -3.153 -6.910 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.328 -0.923 -8.559 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.033 -1.043 -8.173 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.171 -3.253 -9.234 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.440 -3.272 -9.504 1.00 12.65 H new ATOM 302 N PRO A 19 11.765 -0.702 -5.385 1.00 7.24 N ATOM 303 CA PRO A 19 11.637 0.496 -4.574 1.00 7.07 C ATOM 304 C PRO A 19 11.095 1.739 -5.359 1.00 6.65 C ATOM 305 O PRO A 19 10.386 2.569 -4.799 1.00 6.37 O ATOM 306 CB PRO A 19 13.154 0.654 -4.151 1.00 7.61 C ATOM 307 CG PRO A 19 13.604 -0.790 -3.809 1.00 8.16 C ATOM 308 CD PRO A 19 12.968 -1.451 -5.131 1.00 7.49 C ATOM 0 HA PRO A 19 10.916 0.426 -3.759 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.751 1.077 -4.959 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.262 1.319 -3.294 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.685 -0.907 -3.738 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.180 -1.173 -2.881 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.657 -1.388 -5.973 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.749 -2.508 -4.977 1.00 7.49 H new ATOM 316 N SER A 20 11.376 1.751 -6.616 1.00 6.80 N ATOM 317 CA SER A 20 11.007 2.831 -7.494 1.00 6.28 C ATOM 318 C SER A 20 9.591 2.699 -7.895 1.00 8.45 C ATOM 319 O SER A 20 9.109 3.531 -8.645 1.00 7.26 O ATOM 320 CB SER A 20 11.948 3.018 -8.724 1.00 8.57 C ATOM 321 OG SER A 20 13.314 2.923 -8.376 1.00 11.13 O ATOM 0 H SER A 20 11.880 0.997 -7.083 1.00 6.80 H new ATOM 0 HA SER A 20 11.133 3.749 -6.920 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.714 2.264 -9.475 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.758 3.990 -9.179 1.00 8.57 H new ATOM 0 HG SER A 20 13.865 3.045 -9.177 1.00 11.13 H new ATOM 327 N ASP A 21 8.853 1.589 -7.478 1.00 7.50 N ATOM 328 CA ASP A 21 7.456 1.596 -7.659 1.00 7.70 C ATOM 329 C ASP A 21 6.818 2.555 -6.656 1.00 7.08 C ATOM 330 O ASP A 21 7.123 2.677 -5.470 1.00 8.11 O ATOM 331 CB ASP A 21 6.927 0.156 -7.354 1.00 11.00 C ATOM 332 CG ASP A 21 7.208 -0.783 -8.519 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.983 -0.415 -9.497 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.815 -1.982 -8.360 1.00 14.36 O ATOM 0 H ASP A 21 9.240 0.751 -7.043 1.00 7.50 H new ATOM 0 HA ASP A 21 7.212 1.905 -8.675 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.402 -0.227 -6.450 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.855 0.191 -7.160 1.00 11.00 H new ATOM 339 N THR A 22 5.941 3.366 -7.216 1.00 5.37 N ATOM 340 CA THR A 22 5.126 4.314 -6.509 1.00 6.01 C ATOM 341 C THR A 22 4.138 3.591 -5.584 1.00 8.01 C ATOM 342 O THR A 22 3.723 2.467 -5.808 1.00 8.11 O ATOM 343 CB THR A 22 4.415 5.306 -7.400 1.00 8.92 C ATOM 344 OG1 THR A 22 3.956 4.802 -8.652 1.00 10.22 O ATOM 345 CG2 THR A 22 5.449 6.357 -7.758 1.00 9.65 C ATOM 0 H THR A 22 5.776 3.376 -8.222 1.00 5.37 H new ATOM 0 HA THR A 22 5.813 4.910 -5.908 1.00 6.01 H new ATOM 0 HB THR A 22 3.538 5.641 -6.846 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.127 5.259 -8.904 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.996 7.108 -8.405 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.813 6.834 -6.848 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.282 5.885 -8.279 1.00 9.65 H new ATOM 353 N ILE A 23 3.757 4.257 -4.485 1.00 8.32 N ATOM 354 CA ILE A 23 2.723 3.843 -3.503 1.00 9.92 C ATOM 355 C ILE A 23 1.437 3.558 -4.256 1.00 10.01 C ATOM 356 O ILE A 23 0.752 2.577 -3.888 1.00 8.71 O ATOM 357 CB ILE A 23 2.494 4.975 -2.459 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.768 5.173 -1.575 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.283 4.724 -1.511 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.067 4.034 -0.569 1.00 12.30 C ATOM 0 H ILE A 23 4.181 5.151 -4.236 1.00 8.32 H new ATOM 0 HA ILE A 23 3.049 2.949 -2.971 1.00 9.92 H new ATOM 0 HB ILE A 23 2.278 5.866 -3.048 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.630 5.289 -2.232 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.662 6.105 -1.020 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.189 5.556 -0.813 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.370 4.640 -2.101 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.442 3.800 -0.955 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.971 4.272 -0.008 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.229 3.928 0.120 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.212 3.099 -1.110 1.00 12.30 H new ATOM 372 N GLU A 24 1.028 4.323 -5.288 1.00 9.54 N ATOM 373 CA GLU A 24 -0.123 4.049 -6.146 1.00 11.81 C ATOM 374 C GLU A 24 0.005 2.698 -6.912 1.00 11.14 C ATOM 375 O GLU A 24 -0.983 1.939 -6.874 1.00 10.62 O ATOM 376 CB GLU A 24 -0.488 5.243 -7.068 1.00 19.24 C ATOM 377 CG GLU A 24 -1.759 5.018 -7.908 1.00 27.76 C ATOM 378 CD GLU A 24 -2.206 6.258 -8.655 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.373 6.716 -9.436 1.00 34.80 O ATOM 380 OE2 GLU A 24 -3.337 6.713 -8.405 1.00 36.51 O ATOM 0 H GLU A 24 1.515 5.180 -5.550 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.975 3.928 -5.477 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.623 6.134 -6.455 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.348 5.440 -7.738 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.577 4.216 -8.624 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.565 4.685 -7.254 1.00 27.76 H new ATOM 387 N ASN A 25 1.224 2.317 -7.387 1.00 9.43 N ATOM 388 CA ASN A 25 1.481 1.030 -8.118 1.00 10.96 C ATOM 389 C ASN A 25 1.309 -0.168 -7.198 1.00 9.68 C ATOM 390 O ASN A 25 0.635 -1.120 -7.543 1.00 9.33 O ATOM 391 CB ASN A 25 2.865 1.013 -8.834 1.00 16.78 C ATOM 392 CG ASN A 25 2.602 1.565 -10.230 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.364 0.722 -11.116 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.663 2.890 -10.438 1.00 24.70 N ATOM 0 H ASN A 25 2.061 2.890 -7.277 1.00 9.43 H new ATOM 0 HA ASN A 25 0.730 0.958 -8.905 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.592 1.625 -8.300 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.271 0.003 -8.881 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.509 3.267 -11.373 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.863 3.520 -9.661 1.00 24.70 H new ATOM 401 N VAL A 26 1.760 -0.034 -5.894 1.00 6.52 N ATOM 402 CA VAL A 26 1.467 -0.950 -4.780 1.00 5.53 C ATOM 403 C VAL A 26 -0.055 -1.106 -4.533 1.00 4.42 C ATOM 404 O VAL A 26 -0.594 -2.172 -4.279 1.00 3.40 O ATOM 405 CB VAL A 26 2.177 -0.506 -3.510 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.985 -1.584 -2.413 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.643 -0.363 -3.704 1.00 8.12 C ATOM 0 H VAL A 26 2.353 0.746 -5.609 1.00 6.52 H new ATOM 0 HA VAL A 26 1.848 -1.930 -5.066 1.00 5.53 H new ATOM 0 HB VAL A 26 1.749 0.457 -3.232 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.492 -1.269 -1.501 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.922 -1.712 -2.211 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.406 -2.530 -2.755 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.104 -0.044 -2.769 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.065 -1.321 -4.009 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.837 0.381 -4.476 1.00 8.12 H new ATOM 417 N LYS A 27 -0.863 -0.068 -4.620 1.00 2.64 N ATOM 418 CA LYS A 27 -2.370 -0.096 -4.523 1.00 4.14 C ATOM 419 C LYS A 27 -3.023 -0.775 -5.634 1.00 5.58 C ATOM 420 O LYS A 27 -3.944 -1.592 -5.507 1.00 4.11 O ATOM 421 CB LYS A 27 -2.980 1.331 -4.240 1.00 3.97 C ATOM 422 CG LYS A 27 -2.378 2.095 -3.031 1.00 7.45 C ATOM 423 CD LYS A 27 -3.247 3.256 -2.477 1.00 9.02 C ATOM 424 CE LYS A 27 -2.944 4.611 -3.107 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.994 5.585 -2.777 1.00 15.47 N ATOM 0 H LYS A 27 -0.505 0.876 -4.767 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.589 -0.712 -3.651 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.853 1.943 -5.133 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.052 1.222 -4.079 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.198 1.383 -2.226 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.408 2.497 -3.324 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.298 3.018 -2.638 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.098 3.326 -1.400 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.980 4.975 -2.752 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.867 4.505 -4.189 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.689 6.536 -3.068 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.870 5.334 -3.278 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.166 5.576 -1.751 1.00 15.47 H new ATOM 439 N ALA A 28 -2.577 -0.438 -6.865 1.00 6.61 N ATOM 440 CA ALA A 28 -2.919 -1.109 -8.067 1.00 7.74 C ATOM 441 C ALA A 28 -2.652 -2.594 -8.111 1.00 9.17 C ATOM 442 O ALA A 28 -3.428 -3.395 -8.567 1.00 11.45 O ATOM 443 CB ALA A 28 -2.227 -0.434 -9.267 1.00 7.68 C ATOM 0 H ALA A 28 -1.944 0.347 -7.017 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.004 -1.018 -8.116 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.497 -0.957 -10.184 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.548 0.605 -9.335 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.146 -0.472 -9.132 1.00 7.68 H new ATOM 449 N LYS A 29 -1.568 -2.975 -7.509 1.00 8.96 N ATOM 450 CA LYS A 29 -1.249 -4.381 -7.278 1.00 7.90 C ATOM 451 C LYS A 29 -2.197 -5.072 -6.273 1.00 6.92 C ATOM 452 O LYS A 29 -2.665 -6.207 -6.459 1.00 6.87 O ATOM 453 CB LYS A 29 0.180 -4.566 -6.834 1.00 10.28 C ATOM 454 CG LYS A 29 1.184 -4.268 -7.937 1.00 14.94 C ATOM 455 CD LYS A 29 2.658 -4.390 -7.514 1.00 19.69 C ATOM 456 CE LYS A 29 3.649 -3.905 -8.612 1.00 22.63 C ATOM 457 NZ LYS A 29 3.315 -4.482 -9.945 1.00 24.98 N ATOM 0 H LYS A 29 -0.864 -2.327 -7.155 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.391 -4.864 -8.245 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.378 -3.914 -5.983 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.319 -5.591 -6.490 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.001 -4.948 -8.769 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.008 -3.258 -8.306 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.819 -3.809 -6.606 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.875 -5.430 -7.270 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.625 -2.817 -8.670 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.665 -4.188 -8.337 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.069 -4.249 -10.623 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.229 -5.515 -9.864 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.414 -4.084 -10.279 1.00 24.98 H new ATOM 471 N ILE A 30 -2.662 -4.418 -5.168 1.00 4.57 N ATOM 472 CA ILE A 30 -3.734 -4.986 -4.324 1.00 5.58 C ATOM 473 C ILE A 30 -5.125 -4.906 -5.061 1.00 7.26 C ATOM 474 O ILE A 30 -6.047 -5.703 -4.870 1.00 9.46 O ATOM 475 CB ILE A 30 -3.788 -4.274 -2.929 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.504 -4.530 -2.091 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.148 -4.639 -2.201 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.166 -5.974 -1.878 1.00 2.00 C ATOM 0 H ILE A 30 -2.312 -3.513 -4.853 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.507 -6.038 -4.148 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.791 -3.193 -3.067 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.663 -4.044 -2.585 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.621 -4.052 -1.118 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.186 -4.144 -1.231 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.988 -4.306 -2.811 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.207 -5.718 -2.060 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.256 -6.051 -1.283 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.985 -6.466 -1.353 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.011 -6.458 -2.843 1.00 2.00 H new ATOM 490 N GLN A 31 -5.319 -3.937 -6.053 1.00 7.06 N ATOM 491 CA GLN A 31 -6.537 -3.959 -6.868 1.00 8.67 C ATOM 492 C GLN A 31 -6.781 -5.150 -7.727 1.00 10.90 C ATOM 493 O GLN A 31 -7.913 -5.606 -7.887 1.00 9.63 O ATOM 494 CB GLN A 31 -6.519 -2.663 -7.743 1.00 9.12 C ATOM 495 CG GLN A 31 -7.729 -2.508 -8.799 1.00 10.76 C ATOM 496 CD GLN A 31 -7.544 -1.252 -9.715 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.412 -0.355 -9.708 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.477 -1.224 -10.550 1.00 14.76 N ATOM 0 H GLN A 31 -4.664 -3.186 -6.270 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.364 -4.012 -6.160 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.530 -1.799 -7.078 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.578 -2.631 -8.292 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.788 -3.403 -9.418 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.673 -2.429 -8.261 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -5.789 -1.977 -10.524 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.361 -0.450 -11.204 1.00 14.76 H new ATOM 507 N ASP A 32 -5.741 -5.745 -8.289 1.00 10.93 N ATOM 508 CA ASP A 32 -5.797 -6.996 -8.999 1.00 14.01 C ATOM 509 C ASP A 32 -6.049 -8.187 -8.058 1.00 14.04 C ATOM 510 O ASP A 32 -6.729 -9.151 -8.330 1.00 13.39 O ATOM 511 CB ASP A 32 -4.568 -7.119 -9.820 1.00 18.01 C ATOM 512 CG ASP A 32 -4.455 -6.341 -11.134 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.390 -6.263 -11.970 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.360 -5.718 -11.264 1.00 26.29 O ATOM 0 H ASP A 32 -4.802 -5.348 -8.257 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.655 -7.011 -9.671 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.726 -6.824 -9.193 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.437 -8.175 -10.054 1.00 18.01 H new ATOM 519 N LYS A 33 -5.539 -8.162 -6.833 1.00 14.22 N ATOM 520 CA LYS A 33 -5.928 -9.159 -5.859 1.00 14.00 C ATOM 521 C LYS A 33 -7.328 -9.037 -5.268 1.00 12.37 C ATOM 522 O LYS A 33 -8.155 -9.959 -5.251 1.00 12.17 O ATOM 523 CB LYS A 33 -4.913 -9.278 -4.727 1.00 18.62 C ATOM 524 CG LYS A 33 -3.439 -9.617 -5.078 1.00 24.00 C ATOM 525 CD LYS A 33 -3.301 -10.915 -5.856 1.00 27.61 C ATOM 526 CE LYS A 33 -1.829 -11.335 -6.115 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.828 -12.470 -7.010 1.00 30.06 N ATOM 0 H LYS A 33 -4.866 -7.472 -6.499 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.949 -10.068 -6.460 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.914 -8.334 -4.182 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.273 -10.043 -4.040 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.013 -8.802 -5.663 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.858 -9.687 -4.158 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.806 -11.711 -5.309 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.813 -10.811 -6.812 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.270 -10.507 -6.552 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.337 -11.592 -5.177 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.848 -12.765 -7.195 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.350 -13.256 -6.574 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.285 -12.206 -7.906 1.00 30.06 H new ATOM 541 N GLU A 34 -7.671 -7.839 -4.824 1.00 10.11 N ATOM 542 CA GLU A 34 -8.813 -7.674 -3.957 1.00 10.07 C ATOM 543 C GLU A 34 -9.909 -6.767 -4.567 1.00 9.32 C ATOM 544 O GLU A 34 -10.906 -6.478 -3.832 1.00 11.61 O ATOM 545 CB GLU A 34 -8.322 -6.862 -2.716 1.00 14.77 C ATOM 546 CG GLU A 34 -7.439 -7.658 -1.766 1.00 18.75 C ATOM 547 CD GLU A 34 -8.154 -8.836 -1.214 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.057 -8.688 -0.346 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.697 -9.964 -1.560 1.00 25.19 O ATOM 0 H GLU A 34 -7.176 -6.976 -5.050 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.212 -8.668 -3.756 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.771 -5.988 -3.062 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.190 -6.495 -2.168 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.543 -7.989 -2.292 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.110 -7.015 -0.949 1.00 18.75 H new ATOM 556 N GLY A 35 -9.772 -6.232 -5.836 1.00 7.22 N ATOM 557 CA GLY A 35 -10.920 -5.540 -6.455 1.00 6.29 C ATOM 558 C GLY A 35 -11.198 -4.209 -5.853 1.00 6.93 C ATOM 559 O GLY A 35 -12.251 -3.720 -6.080 1.00 7.41 O ATOM 0 H GLY A 35 -8.925 -6.272 -6.403 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.729 -5.416 -7.521 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.807 -6.166 -6.361 1.00 6.29 H new ATOM 563 N ILE A 36 -10.322 -3.566 -5.068 1.00 5.86 N ATOM 564 CA ILE A 36 -10.613 -2.298 -4.489 1.00 6.07 C ATOM 565 C ILE A 36 -9.982 -1.179 -5.281 1.00 6.36 C ATOM 566 O ILE A 36 -8.749 -1.309 -5.454 1.00 6.18 O ATOM 567 CB ILE A 36 -10.066 -2.122 -3.045 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.544 -3.293 -2.135 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.494 -0.791 -2.405 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.756 -3.514 -0.831 1.00 9.49 C ATOM 0 H ILE A 36 -9.399 -3.931 -4.832 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.702 -2.258 -4.486 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.979 -2.123 -3.127 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.589 -3.120 -1.877 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.507 -4.214 -2.716 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.083 -0.723 -1.398 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.121 0.038 -3.006 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.582 -0.744 -2.357 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.184 -4.355 -0.286 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.714 -3.727 -1.068 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.812 -2.616 -0.215 1.00 9.49 H new ATOM 582 N PRO A 37 -10.652 -0.153 -5.803 1.00 8.65 N ATOM 583 CA PRO A 37 -9.915 0.834 -6.634 1.00 9.18 C ATOM 584 C PRO A 37 -8.790 1.546 -5.845 1.00 9.85 C ATOM 585 O PRO A 37 -9.001 1.670 -4.609 1.00 8.51 O ATOM 586 CB PRO A 37 -10.967 1.842 -7.163 1.00 11.42 C ATOM 587 CG PRO A 37 -12.101 1.727 -6.065 1.00 9.27 C ATOM 588 CD PRO A 37 -12.077 0.282 -5.499 1.00 8.33 C ATOM 0 HA PRO A 37 -9.409 0.330 -7.457 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.566 2.853 -7.233 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.329 1.573 -8.155 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.934 2.451 -5.268 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.076 1.950 -6.499 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.292 0.259 -4.431 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.812 -0.359 -5.986 1.00 8.33 H new ATOM 596 N PRO A 38 -7.611 1.943 -6.354 1.00 8.71 N ATOM 597 CA PRO A 38 -6.586 2.664 -5.614 1.00 9.08 C ATOM 598 C PRO A 38 -7.046 3.983 -5.060 1.00 9.28 C ATOM 599 O PRO A 38 -6.341 4.470 -4.165 1.00 6.50 O ATOM 600 CB PRO A 38 -5.469 2.865 -6.683 1.00 10.31 C ATOM 601 CG PRO A 38 -6.141 2.802 -8.026 1.00 10.81 C ATOM 602 CD PRO A 38 -7.389 2.026 -7.748 1.00 12.00 C ATOM 0 HA PRO A 38 -6.270 2.115 -4.727 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -4.969 3.824 -6.545 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.706 2.092 -6.595 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.363 3.797 -8.412 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.515 2.305 -8.767 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.240 2.506 -8.231 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.305 1.025 -8.171 1.00 12.00 H new ATOM 610 N ASP A 39 -8.141 4.584 -5.557 1.00 11.20 N ATOM 611 CA ASP A 39 -8.643 5.770 -5.081 1.00 14.96 C ATOM 612 C ASP A 39 -9.128 5.598 -3.617 1.00 13.99 C ATOM 613 O ASP A 39 -8.884 6.486 -2.764 1.00 13.75 O ATOM 614 CB ASP A 39 -9.842 6.263 -5.892 1.00 24.16 C ATOM 615 CG ASP A 39 -9.423 6.402 -7.372 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.204 5.330 -8.037 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.358 7.539 -7.932 1.00 34.22 O ATOM 0 H ASP A 39 -8.681 4.197 -6.331 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.832 6.494 -5.155 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.673 5.563 -5.800 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.189 7.222 -5.507 1.00 24.16 H new ATOM 622 N GLN A 40 -9.843 4.468 -3.328 1.00 11.60 N ATOM 623 CA GLN A 40 -10.429 4.151 -2.062 1.00 10.76 C ATOM 624 C GLN A 40 -9.428 3.571 -1.085 1.00 8.01 C ATOM 625 O GLN A 40 -9.460 3.758 0.132 1.00 8.96 O ATOM 626 CB GLN A 40 -11.721 3.273 -2.187 1.00 11.14 C ATOM 627 CG GLN A 40 -12.812 4.009 -2.966 1.00 14.85 C ATOM 628 CD GLN A 40 -14.156 3.257 -2.911 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.360 2.232 -3.586 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.099 3.795 -2.051 1.00 18.16 N ATOM 0 H GLN A 40 -10.013 3.745 -4.028 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.754 5.102 -1.641 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.481 2.336 -2.689 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.089 3.017 -1.193 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.939 5.011 -2.557 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.502 4.126 -4.005 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.882 4.638 -1.519 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.010 3.348 -1.949 1.00 18.16 H new ATOM 639 N GLN A 41 -8.347 2.946 -1.663 1.00 6.52 N ATOM 640 CA GLN A 41 -7.185 2.332 -1.020 1.00 3.87 C ATOM 641 C GLN A 41 -6.350 3.451 -0.271 1.00 4.79 C ATOM 642 O GLN A 41 -6.153 4.563 -0.789 1.00 6.34 O ATOM 643 CB GLN A 41 -6.280 1.391 -1.849 1.00 4.20 C ATOM 644 CG GLN A 41 -6.993 0.093 -2.243 1.00 3.20 C ATOM 645 CD GLN A 41 -6.053 -0.932 -2.839 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.025 -1.261 -2.221 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.428 -1.331 -4.102 1.00 7.13 N ATOM 0 H GLN A 41 -8.285 2.865 -2.678 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.625 1.617 -0.325 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.950 1.909 -2.750 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.386 1.151 -1.274 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.477 -0.332 -1.364 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.780 0.320 -2.962 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.301 -0.991 -4.506 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.833 -1.966 -4.634 1.00 7.13 H new ATOM 656 N ARG A 42 -5.933 3.215 0.990 1.00 5.73 N ATOM 657 CA ARG A 42 -5.029 4.015 1.741 1.00 6.97 C ATOM 658 C ARG A 42 -3.968 3.103 2.373 1.00 7.15 C ATOM 659 O ARG A 42 -4.241 2.210 3.165 1.00 7.33 O ATOM 660 CB ARG A 42 -5.743 4.786 2.845 1.00 13.23 C ATOM 661 CG ARG A 42 -6.372 6.057 2.343 1.00 21.27 C ATOM 662 CD ARG A 42 -7.090 6.819 3.406 1.00 26.14 C ATOM 663 NE ARG A 42 -7.379 8.210 2.841 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.901 9.153 3.668 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.423 8.857 4.880 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.947 10.404 3.262 1.00 36.39 N ATOM 0 H ARG A 42 -6.257 2.403 1.516 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.570 4.738 1.066 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.512 4.153 3.287 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.032 5.024 3.636 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.598 6.691 1.911 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.071 5.817 1.542 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.016 6.315 3.683 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.482 6.888 4.308 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.184 8.426 1.863 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.436 7.891 5.208 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.804 9.600 5.466 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.594 10.654 2.338 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.336 11.124 3.871 1.00 36.39 H new ATOM 680 N LEU A 43 -2.713 3.325 1.946 1.00 4.65 N ATOM 681 CA LEU A 43 -1.663 2.599 2.559 1.00 3.51 C ATOM 682 C LEU A 43 -1.162 3.375 3.751 1.00 5.56 C ATOM 683 O LEU A 43 -0.899 4.580 3.728 1.00 4.19 O ATOM 684 CB LEU A 43 -0.559 2.260 1.498 1.00 3.74 C ATOM 685 CG LEU A 43 -0.935 1.099 0.607 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.051 1.085 -0.573 1.00 9.55 C ATOM 687 CD2 LEU A 43 -0.865 -0.240 1.399 1.00 6.41 C ATOM 0 H LEU A 43 -2.439 3.977 1.211 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.012 1.638 2.937 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.373 3.139 0.881 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.374 2.029 2.013 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.957 1.209 0.245 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.191 0.257 -1.239 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.023 2.025 -1.120 1.00 9.55 H new ATOM 0 HD13 LEU A 43 1.067 0.963 -0.197 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.139 -1.066 0.742 1.00 6.41 H new ATOM 0 HD22 LEU A 43 0.149 -0.391 1.769 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.556 -0.201 2.241 1.00 6.41 H new ATOM 699 N ILE A 44 -0.899 2.658 4.853 1.00 4.58 N ATOM 700 CA ILE A 44 -0.324 3.008 6.129 1.00 5.55 C ATOM 701 C ILE A 44 0.968 2.267 6.274 1.00 5.46 C ATOM 702 O ILE A 44 1.031 1.070 6.019 1.00 6.04 O ATOM 703 CB ILE A 44 -1.306 2.666 7.250 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.729 3.270 7.013 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.731 3.122 8.621 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.716 4.820 7.101 1.00 13.90 C ATOM 0 H ILE A 44 -1.128 1.664 4.850 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.126 4.078 6.190 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.428 1.583 7.254 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.096 2.964 6.033 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.422 2.869 7.752 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.438 2.874 9.413 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.215 2.613 8.806 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.566 4.199 8.606 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.722 5.203 6.931 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.374 5.125 8.090 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.042 5.222 6.344 1.00 13.90 H new ATOM 718 N PHE A 45 1.991 2.838 6.849 1.00 6.75 N ATOM 719 CA PHE A 45 3.147 2.146 7.299 1.00 4.70 C ATOM 720 C PHE A 45 3.448 2.780 8.592 1.00 6.34 C ATOM 721 O PHE A 45 3.851 3.933 8.688 1.00 5.45 O ATOM 722 CB PHE A 45 4.290 2.319 6.251 1.00 5.51 C ATOM 723 CG PHE A 45 5.568 1.709 6.610 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.808 0.289 6.725 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.621 2.502 7.028 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.006 -0.256 7.179 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.783 2.009 7.621 1.00 6.64 C ATOM 728 CZ PHE A 45 8.020 0.595 7.637 1.00 6.84 C ATOM 0 H PHE A 45 2.034 3.843 7.020 1.00 6.75 H new ATOM 0 HA PHE A 45 3.018 1.070 7.414 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.958 1.895 5.303 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.449 3.384 6.085 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.014 -0.387 6.443 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.538 3.569 6.886 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.152 -1.326 7.178 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.498 2.686 8.064 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.958 0.196 7.994 1.00 6.84 H new ATOM 738 N ALA A 46 3.305 1.965 9.658 1.00 6.53 N ATOM 739 CA ALA A 46 3.648 2.326 11.058 1.00 7.15 C ATOM 740 C ALA A 46 2.959 3.601 11.589 1.00 9.00 C ATOM 741 O ALA A 46 3.517 4.494 12.225 1.00 11.15 O ATOM 742 CB ALA A 46 5.137 2.256 11.298 1.00 8.99 C ATOM 0 H ALA A 46 2.940 1.016 9.572 1.00 6.53 H new ATOM 0 HA ALA A 46 3.204 1.555 11.689 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.352 2.526 12.332 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.489 1.242 11.107 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.646 2.949 10.628 1.00 8.99 H new ATOM 748 N GLY A 47 1.601 3.633 11.395 1.00 9.35 N ATOM 749 CA GLY A 47 0.649 4.641 11.706 1.00 11.68 C ATOM 750 C GLY A 47 0.634 5.833 10.778 1.00 11.14 C ATOM 751 O GLY A 47 -0.065 6.874 11.017 1.00 13.93 O ATOM 0 H GLY A 47 1.139 2.834 10.962 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.344 4.191 11.706 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.839 4.994 12.719 1.00 11.68 H new ATOM 755 N LYS A 48 1.520 5.783 9.760 1.00 10.47 N ATOM 756 CA LYS A 48 1.717 6.975 8.918 1.00 8.82 C ATOM 757 C LYS A 48 1.048 6.683 7.537 1.00 7.68 C ATOM 758 O LYS A 48 1.285 5.715 6.871 1.00 6.47 O ATOM 759 CB LYS A 48 3.247 7.191 8.712 1.00 9.74 C ATOM 760 CG LYS A 48 3.667 8.397 7.855 1.00 14.14 C ATOM 761 CD LYS A 48 4.957 8.919 8.398 1.00 16.32 C ATOM 762 CE LYS A 48 5.639 9.871 7.375 1.00 20.04 C ATOM 763 NZ LYS A 48 4.845 11.119 7.204 1.00 23.92 N ATOM 0 H LYS A 48 2.084 4.970 9.511 1.00 10.47 H new ATOM 0 HA LYS A 48 1.283 7.863 9.378 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.711 7.293 9.693 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.659 6.290 8.257 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.784 8.102 6.812 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.900 9.171 7.883 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.775 9.451 9.332 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.623 8.088 8.629 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.645 10.118 7.716 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.743 9.366 6.415 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 5.318 11.740 6.517 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 3.894 10.881 6.857 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.768 11.609 8.118 1.00 23.92 H new ATOM 777 N GLN A 49 0.314 7.670 7.061 1.00 8.89 N ATOM 778 CA GLN A 49 -0.363 7.562 5.795 1.00 7.18 C ATOM 779 C GLN A 49 0.590 7.915 4.633 1.00 8.23 C ATOM 780 O GLN A 49 1.395 8.825 4.722 1.00 9.70 O ATOM 781 CB GLN A 49 -1.673 8.333 5.686 1.00 11.67 C ATOM 782 CG GLN A 49 -2.570 8.038 4.441 1.00 15.82 C ATOM 783 CD GLN A 49 -3.875 8.825 4.668 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.624 8.454 5.572 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.136 9.846 3.878 1.00 20.67 N ATOM 0 H GLN A 49 0.174 8.560 7.540 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.658 6.515 5.724 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.260 8.131 6.582 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.440 9.398 5.691 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.078 8.354 3.521 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.769 6.970 4.346 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.476 10.106 3.145 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.999 10.377 3.999 1.00 20.67 H new ATOM 794 N LEU A 50 0.469 7.170 3.510 1.00 6.51 N ATOM 795 CA LEU A 50 1.454 7.127 2.418 1.00 7.41 C ATOM 796 C LEU A 50 0.801 7.704 1.163 1.00 8.27 C ATOM 797 O LEU A 50 -0.319 7.326 0.791 1.00 8.34 O ATOM 798 CB LEU A 50 2.070 5.811 2.102 1.00 7.13 C ATOM 799 CG LEU A 50 2.616 5.060 3.303 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.100 3.632 2.877 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.778 5.797 4.010 1.00 9.11 C ATOM 0 H LEU A 50 -0.338 6.570 3.339 1.00 6.51 H new ATOM 0 HA LEU A 50 2.297 7.717 2.778 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.326 5.186 1.608 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.880 5.966 1.389 1.00 7.13 H new ATOM 0 HG LEU A 50 1.793 4.990 4.015 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.489 3.105 3.748 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.262 3.074 2.459 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.886 3.723 2.127 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.121 5.206 4.859 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.601 5.936 3.309 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.432 6.769 4.361 1.00 9.11 H new ATOM 813 N GLU A 51 1.513 8.628 0.483 1.00 9.43 N ATOM 814 CA GLU A 51 0.918 9.411 -0.572 1.00 11.90 C ATOM 815 C GLU A 51 1.171 8.839 -1.965 1.00 11.49 C ATOM 816 O GLU A 51 2.148 8.118 -2.223 1.00 9.88 O ATOM 817 CB GLU A 51 1.411 10.897 -0.539 1.00 16.56 C ATOM 818 CG GLU A 51 0.774 11.618 0.698 1.00 26.06 C ATOM 819 CD GLU A 51 1.326 12.996 0.725 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.882 13.753 -0.201 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.072 13.408 1.645 1.00 32.13 O ATOM 0 H GLU A 51 2.496 8.835 0.660 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.154 9.373 -0.380 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.499 10.932 -0.476 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.128 11.408 -1.459 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.313 11.639 0.616 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.014 11.088 1.620 1.00 26.06 H new ATOM 828 N ASP A 52 0.267 9.036 -2.925 1.00 12.71 N ATOM 829 CA ASP A 52 0.073 8.339 -4.161 1.00 16.56 C ATOM 830 C ASP A 52 1.151 8.290 -5.226 1.00 15.83 C ATOM 831 O ASP A 52 1.478 7.246 -5.776 1.00 17.21 O ATOM 832 CB ASP A 52 -1.196 8.916 -4.916 1.00 21.05 C ATOM 833 CG ASP A 52 -2.449 8.989 -4.053 1.00 25.12 C ATOM 834 OD1 ASP A 52 -3.061 7.927 -3.860 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.932 10.121 -3.710 1.00 28.37 O ATOM 0 H ASP A 52 -0.421 9.782 -2.825 1.00 12.71 H new ATOM 0 HA ASP A 52 0.016 7.323 -3.769 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.963 9.914 -5.286 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.402 8.294 -5.787 1.00 21.05 H new ATOM 840 N GLY A 53 1.754 9.496 -5.431 1.00 15.00 N ATOM 841 CA GLY A 53 2.826 9.639 -6.347 1.00 11.77 C ATOM 842 C GLY A 53 4.214 9.506 -5.750 1.00 11.10 C ATOM 843 O GLY A 53 5.241 9.797 -6.397 1.00 11.25 O ATOM 0 H GLY A 53 1.486 10.357 -4.955 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.713 8.891 -7.132 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.746 10.616 -6.824 1.00 11.77 H new ATOM 847 N ARG A 54 4.280 9.142 -4.407 1.00 8.53 N ATOM 848 CA ARG A 54 5.539 8.849 -3.710 1.00 9.05 C ATOM 849 C ARG A 54 5.919 7.437 -3.907 1.00 8.96 C ATOM 850 O ARG A 54 5.060 6.531 -4.116 1.00 11.60 O ATOM 851 CB ARG A 54 5.353 9.187 -2.208 1.00 7.97 C ATOM 852 CG ARG A 54 5.387 10.713 -1.924 1.00 9.62 C ATOM 853 CD ARG A 54 6.697 11.374 -2.146 1.00 12.20 C ATOM 854 NE ARG A 54 6.385 12.845 -2.004 1.00 18.23 N ATOM 855 CZ ARG A 54 7.234 13.774 -1.678 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.490 13.564 -1.257 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.866 15.026 -1.949 1.00 23.38 N ATOM 0 H ARG A 54 3.455 9.054 -3.814 1.00 8.53 H new ATOM 0 HA ARG A 54 6.349 9.456 -4.115 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.402 8.780 -1.864 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.137 8.697 -1.631 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.643 11.199 -2.555 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.086 10.879 -0.890 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.438 11.050 -1.415 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.100 11.144 -3.132 1.00 12.20 H new ATOM 0 HE ARG A 54 5.423 13.135 -2.179 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.847 12.612 -1.172 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.088 14.356 -1.022 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.963 15.209 -2.387 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.487 15.801 -1.718 1.00 23.38 H new ATOM 871 N THR A 55 7.277 7.212 -3.960 1.00 9.05 N ATOM 872 CA THR A 55 7.906 5.890 -4.190 1.00 9.03 C ATOM 873 C THR A 55 8.200 5.285 -2.781 1.00 8.15 C ATOM 874 O THR A 55 8.410 6.041 -1.836 1.00 5.91 O ATOM 875 CB THR A 55 9.209 5.900 -4.992 1.00 11.15 C ATOM 876 OG1 THR A 55 10.158 6.891 -4.558 1.00 11.95 O ATOM 877 CG2 THR A 55 8.901 6.148 -6.468 1.00 11.71 C ATOM 0 H THR A 55 7.959 7.961 -3.841 1.00 9.05 H new ATOM 0 HA THR A 55 7.208 5.311 -4.795 1.00 9.03 H new ATOM 0 HB THR A 55 9.665 4.923 -4.830 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.988 6.450 -4.281 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.830 6.155 -7.037 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.252 5.356 -6.842 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.401 7.110 -6.579 1.00 11.71 H new ATOM 885 N LEU A 56 8.357 3.942 -2.730 1.00 6.91 N ATOM 886 CA LEU A 56 8.897 3.168 -1.649 1.00 8.29 C ATOM 887 C LEU A 56 10.298 3.617 -1.301 1.00 8.05 C ATOM 888 O LEU A 56 10.601 3.648 -0.147 1.00 10.17 O ATOM 889 CB LEU A 56 8.796 1.645 -2.060 1.00 6.60 C ATOM 890 CG LEU A 56 7.342 1.192 -2.198 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.428 -0.249 -2.746 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.561 1.224 -0.907 1.00 8.64 C ATOM 0 H LEU A 56 8.081 3.351 -3.515 1.00 6.91 H new ATOM 0 HA LEU A 56 8.327 3.317 -0.732 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.317 1.487 -3.004 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.299 1.032 -1.312 1.00 6.60 H new ATOM 0 HG LEU A 56 6.800 1.874 -2.853 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.423 -0.650 -2.875 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.942 -0.243 -3.707 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.980 -0.873 -2.043 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.540 0.889 -1.091 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.034 0.565 -0.179 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.544 2.242 -0.517 1.00 8.64 H new ATOM 904 N SER A 57 11.056 4.092 -2.296 1.00 8.92 N ATOM 905 CA SER A 57 12.335 4.751 -2.100 1.00 9.00 C ATOM 906 C SER A 57 12.321 6.060 -1.306 1.00 9.44 C ATOM 907 O SER A 57 13.105 6.227 -0.366 1.00 10.91 O ATOM 908 CB SER A 57 13.140 4.931 -3.372 1.00 10.32 C ATOM 909 OG SER A 57 12.346 5.514 -4.460 1.00 13.59 O ATOM 0 H SER A 57 10.784 4.023 -3.277 1.00 8.92 H new ATOM 0 HA SER A 57 12.837 4.023 -1.463 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.998 5.572 -3.168 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.533 3.965 -3.690 1.00 10.32 H new ATOM 0 HG SER A 57 12.907 5.613 -5.258 1.00 13.59 H new ATOM 915 N ASP A 58 11.369 6.950 -1.609 1.00 9.11 N ATOM 916 CA ASP A 58 11.273 8.237 -0.914 1.00 7.91 C ATOM 917 C ASP A 58 10.889 8.057 0.565 1.00 9.12 C ATOM 918 O ASP A 58 11.318 8.829 1.413 1.00 8.61 O ATOM 919 CB ASP A 58 10.165 9.182 -1.520 1.00 8.41 C ATOM 920 CG ASP A 58 10.402 10.607 -1.058 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.426 11.214 -1.373 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.498 11.136 -0.354 1.00 11.70 O ATOM 0 H ASP A 58 10.659 6.803 -2.326 1.00 9.11 H new ATOM 0 HA ASP A 58 12.263 8.679 -1.029 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.188 9.134 -2.609 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.176 8.847 -1.206 1.00 8.41 H new ATOM 927 N TYR A 59 10.087 6.971 0.898 1.00 7.97 N ATOM 928 CA TYR A 59 9.683 6.650 2.237 1.00 8.45 C ATOM 929 C TYR A 59 10.735 5.831 2.949 1.00 10.98 C ATOM 930 O TYR A 59 10.525 5.608 4.167 1.00 12.95 O ATOM 931 CB TYR A 59 8.340 5.896 2.341 1.00 7.94 C ATOM 932 CG TYR A 59 7.177 6.861 2.103 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.972 7.931 2.992 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.261 6.783 1.056 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.907 8.830 2.853 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.203 7.742 0.851 1.00 6.52 C ATOM 937 CZ TYR A 59 5.107 8.831 1.726 1.00 6.76 C ATOM 938 OH TYR A 59 4.123 9.820 1.506 1.00 7.63 O ATOM 0 H TYR A 59 9.726 6.319 0.202 1.00 7.97 H new ATOM 0 HA TYR A 59 9.553 7.622 2.713 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.309 5.089 1.609 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.247 5.437 3.325 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.661 8.065 3.813 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.348 5.961 0.361 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.707 9.538 3.644 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.500 7.623 0.040 1.00 6.52 H new ATOM 0 HH TYR A 59 4.558 10.677 1.314 1.00 7.63 H new ATOM 948 N ASN A 60 11.810 5.309 2.282 1.00 12.38 N ATOM 949 CA ASN A 60 12.687 4.293 2.900 1.00 13.94 C ATOM 950 C ASN A 60 11.934 3.161 3.429 1.00 14.16 C ATOM 951 O ASN A 60 12.225 2.707 4.462 1.00 14.26 O ATOM 952 CB ASN A 60 13.671 4.982 3.926 1.00 19.23 C ATOM 953 CG ASN A 60 14.216 6.334 3.408 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.984 6.361 2.466 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.893 7.435 4.156 1.00 24.09 N ATOM 0 H ASN A 60 12.077 5.576 1.335 1.00 12.38 H new ATOM 0 HA ASN A 60 13.316 3.843 2.132 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.152 5.141 4.871 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.506 4.312 4.130 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.304 8.341 3.933 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.241 7.349 4.936 1.00 24.09 H new ATOM 962 N ILE A 61 11.032 2.648 2.617 1.00 11.08 N ATOM 963 CA ILE A 61 10.445 1.351 2.930 1.00 11.78 C ATOM 964 C ILE A 61 11.366 0.302 2.421 1.00 13.74 C ATOM 965 O ILE A 61 11.703 0.274 1.218 1.00 14.60 O ATOM 966 CB ILE A 61 9.001 1.238 2.430 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.162 2.258 3.235 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.398 -0.201 2.551 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.796 2.442 2.736 1.00 11.42 C ATOM 0 H ILE A 61 10.694 3.088 1.761 1.00 11.08 H new ATOM 0 HA ILE A 61 10.347 1.217 4.007 1.00 11.78 H new ATOM 0 HB ILE A 61 8.984 1.453 1.362 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.116 1.933 4.274 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.673 3.221 3.224 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.374 -0.199 2.177 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.997 -0.897 1.964 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.402 -0.510 3.596 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.277 3.173 3.357 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.830 2.799 1.707 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.264 1.491 2.773 1.00 11.42 H new ATOM 981 N GLN A 62 11.842 -0.600 3.329 1.00 13.97 N ATOM 982 CA GLN A 62 12.890 -1.543 2.975 1.00 15.52 C ATOM 983 C GLN A 62 12.341 -2.907 2.765 1.00 13.94 C ATOM 984 O GLN A 62 11.231 -3.152 3.230 1.00 12.15 O ATOM 985 CB GLN A 62 14.078 -1.564 3.955 1.00 19.53 C ATOM 986 CG GLN A 62 14.821 -0.185 4.232 1.00 26.38 C ATOM 987 CD GLN A 62 15.699 -0.183 5.516 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.472 -1.017 6.419 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.610 0.834 5.710 1.00 32.71 N ATOM 0 H GLN A 62 11.509 -0.676 4.290 1.00 13.97 H new ATOM 0 HA GLN A 62 13.298 -1.181 2.031 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.721 -1.952 4.909 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.814 -2.274 3.577 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.450 0.055 3.375 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.076 0.607 4.313 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.787 1.509 4.966 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.107 0.911 6.598 1.00 32.71 H new ATOM 998 N LYS A 63 13.040 -3.854 2.039 1.00 11.73 N ATOM 999 CA LYS A 63 12.779 -5.243 1.917 1.00 11.97 C ATOM 1000 C LYS A 63 12.015 -5.928 3.105 1.00 10.41 C ATOM 1001 O LYS A 63 12.299 -5.834 4.278 1.00 9.59 O ATOM 1002 CB LYS A 63 14.049 -6.028 1.502 1.00 13.73 C ATOM 1003 CG LYS A 63 15.111 -6.197 2.612 1.00 16.98 C ATOM 1004 CD LYS A 63 16.477 -6.685 2.034 1.00 20.19 C ATOM 1005 CE LYS A 63 17.671 -6.931 3.013 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.384 -7.995 3.965 1.00 25.97 N ATOM 0 H LYS A 63 13.862 -3.586 1.497 1.00 11.73 H new ATOM 0 HA LYS A 63 12.051 -5.294 1.107 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.748 -7.017 1.156 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.510 -5.520 0.655 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.252 -5.247 3.128 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.753 -6.912 3.353 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.294 -7.617 1.499 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.803 -5.952 1.296 1.00 20.19 H new ATOM 0 HE2 LYS A 63 18.563 -7.187 2.441 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.893 -6.011 3.553 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.201 -8.126 4.595 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.548 -7.740 4.529 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.198 -8.880 3.451 1.00 25.97 H new ATOM 1020 N GLU A 64 10.963 -6.685 2.754 1.00 10.04 N ATOM 1021 CA GLU A 64 10.121 -7.463 3.717 1.00 10.94 C ATOM 1022 C GLU A 64 9.405 -6.649 4.848 1.00 9.74 C ATOM 1023 O GLU A 64 9.131 -7.135 5.897 1.00 9.42 O ATOM 1024 CB GLU A 64 10.914 -8.601 4.422 1.00 18.31 C ATOM 1025 CG GLU A 64 11.605 -9.589 3.358 1.00 24.16 C ATOM 1026 CD GLU A 64 12.254 -10.809 4.158 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.928 -10.587 5.211 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.186 -11.939 3.616 1.00 31.72 O ATOM 0 H GLU A 64 10.658 -6.784 1.786 1.00 10.04 H new ATOM 0 HA GLU A 64 9.350 -7.849 3.050 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.679 -8.167 5.066 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.242 -9.170 5.064 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.868 -9.953 2.643 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.368 -9.060 2.788 1.00 24.16 H new ATOM 1035 N SER A 65 9.198 -5.347 4.656 1.00 6.85 N ATOM 1036 CA SER A 65 8.429 -4.526 5.513 1.00 6.90 C ATOM 1037 C SER A 65 6.981 -4.825 5.571 1.00 4.72 C ATOM 1038 O SER A 65 6.486 -5.388 4.623 1.00 3.91 O ATOM 1039 CB SER A 65 8.476 -3.013 5.069 1.00 7.28 C ATOM 1040 OG SER A 65 9.701 -2.339 5.347 1.00 10.56 O ATOM 0 H SER A 65 9.588 -4.841 3.861 1.00 6.85 H new ATOM 0 HA SER A 65 8.891 -4.727 6.480 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.285 -2.959 3.997 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.665 -2.480 5.565 1.00 7.28 H new ATOM 0 HG SER A 65 10.361 -2.562 4.658 1.00 10.56 H new ATOM 1046 N THR A 66 6.287 -4.516 6.672 1.00 4.48 N ATOM 1047 CA THR A 66 4.847 -4.792 6.744 1.00 3.80 C ATOM 1048 C THR A 66 4.091 -3.461 6.730 1.00 4.60 C ATOM 1049 O THR A 66 4.228 -2.609 7.632 1.00 5.33 O ATOM 1050 CB THR A 66 4.415 -5.578 7.973 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.888 -6.935 7.842 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.900 -5.701 8.189 1.00 3.40 C ATOM 0 H THR A 66 6.686 -4.085 7.506 1.00 4.48 H new ATOM 0 HA THR A 66 4.613 -5.415 5.881 1.00 3.80 H new ATOM 0 HB THR A 66 4.830 -5.020 8.812 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.618 -7.453 8.629 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.707 -6.280 9.092 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.466 -4.707 8.296 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.450 -6.204 7.333 1.00 3.40 H new ATOM 1060 N LEU A 67 3.303 -3.267 5.668 1.00 4.17 N ATOM 1061 CA LEU A 67 2.444 -2.166 5.296 1.00 3.85 C ATOM 1062 C LEU A 67 1.001 -2.637 5.660 1.00 3.80 C ATOM 1063 O LEU A 67 0.670 -3.837 5.640 1.00 5.54 O ATOM 1064 CB LEU A 67 2.406 -1.930 3.781 1.00 7.18 C ATOM 1065 CG LEU A 67 3.680 -1.197 3.259 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.975 -2.012 3.269 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.414 -0.675 1.859 1.00 11.66 C ATOM 0 H LEU A 67 3.256 -3.993 4.953 1.00 4.17 H new ATOM 0 HA LEU A 67 2.797 -1.261 5.791 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.306 -2.887 3.270 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.524 -1.341 3.530 1.00 7.18 H new ATOM 0 HG LEU A 67 3.858 -0.391 3.971 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.792 -1.401 2.885 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.202 -2.322 4.289 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.855 -2.894 2.640 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.301 -0.161 1.488 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.175 -1.509 1.199 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.575 0.021 1.883 1.00 11.66 H new ATOM 1079 N HIS A 68 0.098 -1.617 5.937 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.274 -1.919 6.276 1.00 4.17 C ATOM 1081 C HIS A 68 -2.182 -1.129 5.355 1.00 5.32 C ATOM 1082 O HIS A 68 -1.843 -0.066 4.841 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.456 -1.397 7.730 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.080 -2.445 8.744 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.125 -2.447 9.341 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.735 -3.579 9.211 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.208 -3.512 10.140 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.857 -4.249 10.133 1.00 16.30 N ATOM 0 H HIS A 68 0.328 -0.623 5.922 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.506 -2.980 6.184 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.842 -0.509 7.878 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.493 -1.097 7.883 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.856 -1.749 9.205 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -2.727 -3.900 8.931 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.080 -3.738 10.736 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.368 -1.675 5.026 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.343 -1.102 4.107 1.00 3.97 C ATOM 1098 C LEU A 69 -5.570 -0.689 4.922 1.00 5.07 C ATOM 1099 O LEU A 69 -6.126 -1.458 5.707 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.841 -2.296 3.161 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.686 -1.886 1.955 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.945 -0.964 0.986 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.237 -3.005 1.167 1.00 9.96 C ATOM 0 H LEU A 69 -3.677 -2.566 5.416 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.915 -0.265 3.555 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.966 -2.836 2.800 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.420 -2.995 3.765 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.514 -1.358 2.427 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.600 -0.710 0.152 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.649 -0.053 1.505 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.057 -1.471 0.608 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.820 -2.611 0.335 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.420 -3.615 0.781 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.878 -3.616 1.802 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.111 0.527 4.694 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.363 1.001 5.207 1.00 6.26 C ATOM 1117 C VAL A 70 -8.068 1.702 4.061 1.00 9.22 C ATOM 1118 O VAL A 70 -7.516 1.817 2.985 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.217 1.824 6.501 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.764 0.948 7.638 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.326 3.086 6.168 1.00 8.54 C ATOM 0 H VAL A 70 -5.642 1.222 4.114 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.988 0.175 5.546 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.167 2.216 6.865 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.667 1.548 8.543 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.497 0.158 7.803 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.800 0.503 7.392 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.203 3.692 7.066 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.348 2.758 5.815 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.811 3.680 5.393 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.317 2.013 4.246 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.126 2.598 3.221 1.00 16.06 C ATOM 1133 C LEU A 71 -10.566 4.030 3.589 1.00 18.09 C ATOM 1134 O LEU A 71 -10.901 4.365 4.741 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.307 1.797 2.790 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.976 0.377 2.207 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.268 -0.375 1.856 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.172 0.436 0.924 1.00 19.57 C ATOM 0 H LEU A 71 -9.809 1.865 5.127 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.462 2.621 2.357 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.974 1.675 3.643 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.854 2.363 2.036 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.400 -0.124 2.985 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.020 -1.357 1.453 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.875 -0.494 2.753 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.828 0.191 1.112 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.975 -0.576 0.571 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.735 0.981 0.167 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.227 0.946 1.110 1.00 19.57 H new