USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 171:sc= 2.03 (180deg=1.72) USER MOD Single : A 2 GLN : amide:sc= 0.595 K(o=0.59,f=-0.059) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= 1.17 (180deg=0.728) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -103:sc= 1.02 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.835 K(o=0.84,f=-0.6) USER MOD Single : A 27 LYS NZ :NH3+ 172:sc= 1.97 (180deg=1.87) USER MOD Single : A 29 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.138) USER MOD Single : A 31 GLN : amide:sc= -0.681 X(o=-0.68,f=-0.68) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc=-0.00111 (180deg=-0.113) USER MOD Single : A 40 GLN : amide:sc= -0.207 K(o=-0.21,f=-1.7) USER MOD Single : A 41 GLN : amide:sc= 0.852 K(o=0.85,f=-2.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0443 K(o=-0.044,f=-0.68) USER MOD Single : A 55 THR OG1 : rot -60:sc= 1.35 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 166:sc= 0.507 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 63 LYS NZ :NH3+ -179:sc= 1.03 (180deg=1) USER MOD Single : A 65 SER OG : rot 127:sc= 1.3 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 1.12 K(o=1.1,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.729 -7.783 -5.383 1.00 9.67 N ATOM 2 CA MET A 1 10.919 -8.082 -3.915 1.00 10.38 C ATOM 3 C MET A 1 9.590 -8.252 -3.270 1.00 9.62 C ATOM 4 O MET A 1 8.591 -7.595 -3.676 1.00 9.62 O ATOM 5 CB MET A 1 11.735 -6.960 -3.197 1.00 13.77 C ATOM 6 CG MET A 1 11.006 -5.646 -2.814 1.00 16.29 C ATOM 7 SD MET A 1 12.091 -4.526 -2.039 1.00 17.17 S ATOM 8 CE MET A 1 10.954 -3.152 -1.759 1.00 16.11 C ATOM 0 H1 MET A 1 11.641 -7.514 -5.803 1.00 9.67 H new ATOM 0 H2 MET A 1 10.361 -8.628 -5.865 1.00 9.67 H new ATOM 0 H3 MET A 1 10.053 -7.000 -5.493 1.00 9.67 H new ATOM 0 HA MET A 1 11.491 -9.005 -3.824 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.152 -7.386 -2.285 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.575 -6.698 -3.840 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.584 -5.187 -3.708 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.173 -5.870 -2.147 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.483 -2.337 -1.266 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.561 -2.804 -2.714 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.130 -3.484 -1.128 1.00 16.11 H new ATOM 20 N GLN A 2 9.535 -9.049 -2.199 1.00 9.27 N ATOM 21 CA GLN A 2 8.293 -9.372 -1.482 1.00 9.07 C ATOM 22 C GLN A 2 8.084 -8.502 -0.281 1.00 8.72 C ATOM 23 O GLN A 2 8.912 -8.463 0.601 1.00 8.22 O ATOM 24 CB GLN A 2 8.245 -10.835 -1.020 1.00 14.46 C ATOM 25 CG GLN A 2 8.116 -11.846 -2.214 1.00 17.01 C ATOM 26 CD GLN A 2 6.737 -11.836 -2.847 1.00 20.10 C ATOM 27 OE1 GLN A 2 5.842 -12.415 -2.248 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.568 -11.114 -3.992 1.00 19.49 N ATOM 0 H GLN A 2 10.361 -9.495 -1.799 1.00 9.27 H new ATOM 0 HA GLN A 2 7.499 -9.192 -2.207 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.148 -11.062 -0.454 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.402 -10.970 -0.343 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.860 -11.603 -2.972 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.340 -12.852 -1.858 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.369 -10.660 -4.431 1.00 19.49 H new ATOM 0 HE22 GLN A 2 5.641 -11.028 -4.409 1.00 19.49 H new ATOM 37 N ILE A 3 6.914 -7.848 -0.229 1.00 5.87 N ATOM 38 CA ILE A 3 6.420 -7.155 0.974 1.00 5.07 C ATOM 39 C ILE A 3 5.061 -7.574 1.393 1.00 4.01 C ATOM 40 O ILE A 3 4.338 -8.087 0.525 1.00 4.61 O ATOM 41 CB ILE A 3 6.532 -5.648 0.827 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.489 -5.047 -0.171 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.971 -5.239 0.548 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.582 -3.466 -0.088 1.00 10.83 C ATOM 0 H ILE A 3 6.279 -7.784 -1.025 1.00 5.87 H new ATOM 0 HA ILE A 3 7.075 -7.464 1.788 1.00 5.07 H new ATOM 0 HB ILE A 3 6.262 -5.200 1.783 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.693 -5.388 -1.186 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.483 -5.383 0.081 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.028 -4.155 0.446 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.607 -5.560 1.373 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.310 -5.708 -0.375 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.863 -3.023 -0.776 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.359 -3.141 0.928 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.588 -3.146 -0.359 1.00 10.83 H new ATOM 56 N PHE A 4 4.614 -7.339 2.635 1.00 4.55 N ATOM 57 CA PHE A 4 3.450 -7.973 3.221 1.00 4.68 C ATOM 58 C PHE A 4 2.527 -6.807 3.496 1.00 5.30 C ATOM 59 O PHE A 4 2.855 -5.812 4.134 1.00 5.58 O ATOM 60 CB PHE A 4 3.726 -8.713 4.511 1.00 4.83 C ATOM 61 CG PHE A 4 4.587 -9.906 4.221 1.00 7.97 C ATOM 62 CD1 PHE A 4 6.011 -9.788 4.124 1.00 8.34 C ATOM 63 CD2 PHE A 4 4.036 -11.140 4.126 1.00 6.69 C ATOM 64 CE1 PHE A 4 6.787 -10.970 3.883 1.00 10.61 C ATOM 65 CE2 PHE A 4 4.815 -12.311 3.927 1.00 9.10 C ATOM 66 CZ PHE A 4 6.210 -12.200 3.782 1.00 8.90 C ATOM 0 H PHE A 4 5.073 -6.683 3.267 1.00 4.55 H new ATOM 0 HA PHE A 4 3.052 -8.736 2.552 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.224 -8.054 5.222 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.789 -9.029 4.971 1.00 4.83 H new ATOM 0 HD1 PHE A 4 6.492 -8.827 4.230 1.00 8.34 H new ATOM 0 HD2 PHE A 4 2.963 -11.237 4.205 1.00 6.69 H new ATOM 0 HE1 PHE A 4 7.858 -10.882 3.779 1.00 10.61 H new ATOM 0 HE2 PHE A 4 4.340 -13.280 3.887 1.00 9.10 H new ATOM 0 HZ PHE A 4 6.814 -13.076 3.594 1.00 8.90 H new ATOM 76 N VAL A 5 1.276 -7.003 3.065 1.00 4.44 N ATOM 77 CA VAL A 5 0.157 -5.993 3.160 1.00 3.87 C ATOM 78 C VAL A 5 -0.920 -6.652 4.011 1.00 4.93 C ATOM 79 O VAL A 5 -1.408 -7.747 3.597 1.00 6.84 O ATOM 80 CB VAL A 5 -0.575 -5.692 1.821 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.591 -4.639 2.016 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.425 -5.240 0.751 1.00 9.13 C ATOM 0 H VAL A 5 0.983 -7.877 2.628 1.00 4.44 H new ATOM 0 HA VAL A 5 0.602 -5.070 3.531 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.064 -6.608 1.489 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.095 -4.440 1.070 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.322 -4.971 2.753 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.108 -3.728 2.369 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.105 -5.034 -0.179 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.933 -4.336 1.087 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.159 -6.028 0.583 1.00 9.13 H new ATOM 92 N LYS A 6 -1.310 -6.063 5.170 1.00 6.04 N ATOM 93 CA LYS A 6 -2.261 -6.679 6.039 1.00 6.12 C ATOM 94 C LYS A 6 -3.361 -5.755 6.377 1.00 6.57 C ATOM 95 O LYS A 6 -3.131 -4.540 6.598 1.00 5.76 O ATOM 96 CB LYS A 6 -1.627 -7.269 7.343 1.00 7.45 C ATOM 97 CG LYS A 6 -1.025 -6.216 8.245 1.00 11.12 C ATOM 98 CD LYS A 6 -0.481 -6.894 9.519 1.00 14.54 C ATOM 99 CE LYS A 6 -1.496 -7.131 10.647 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.854 -7.971 11.714 1.00 20.55 N ATOM 0 H LYS A 6 -0.962 -5.162 5.497 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.664 -7.522 5.477 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -2.391 -7.816 7.895 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.855 -7.988 7.070 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.223 -5.691 7.727 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.776 -5.471 8.507 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.050 -7.855 9.238 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.332 -6.283 9.912 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.824 -6.179 11.064 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.383 -7.631 10.257 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.535 -8.136 12.482 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.561 -8.883 11.309 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.021 -7.476 12.091 1.00 20.55 H new ATOM 114 N THR A 7 -4.598 -6.278 6.333 1.00 7.41 N ATOM 115 CA THR A 7 -5.790 -5.461 6.456 1.00 7.48 C ATOM 116 C THR A 7 -6.385 -5.468 7.845 1.00 8.75 C ATOM 117 O THR A 7 -6.298 -6.482 8.575 1.00 8.58 O ATOM 118 CB THR A 7 -6.893 -5.816 5.460 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.235 -7.203 5.610 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.560 -5.412 4.014 1.00 9.17 C ATOM 0 H THR A 7 -4.786 -7.273 6.212 1.00 7.41 H new ATOM 0 HA THR A 7 -5.423 -4.460 6.228 1.00 7.48 H new ATOM 0 HB THR A 7 -7.777 -5.222 5.692 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.944 -7.436 4.974 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.385 -5.693 3.359 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.407 -4.334 3.963 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.652 -5.923 3.693 1.00 9.17 H new ATOM 128 N LEU A 8 -6.991 -4.365 8.265 1.00 9.84 N ATOM 129 CA LEU A 8 -7.586 -4.223 9.586 1.00 14.15 C ATOM 130 C LEU A 8 -8.710 -5.284 9.892 1.00 17.37 C ATOM 131 O LEU A 8 -8.721 -5.763 11.013 1.00 17.01 O ATOM 132 CB LEU A 8 -8.299 -2.889 9.644 1.00 16.63 C ATOM 133 CG LEU A 8 -9.039 -2.484 10.883 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.073 -2.457 12.108 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.522 -1.079 10.717 1.00 18.59 C ATOM 0 H LEU A 8 -7.084 -3.530 7.687 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.768 -4.339 10.297 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -7.557 -2.117 9.444 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.012 -2.867 8.820 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.853 -3.192 11.040 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.625 -2.161 13.000 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.647 -3.449 12.257 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.271 -1.742 11.924 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.063 -0.772 11.612 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.670 -0.417 10.563 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -10.186 -1.022 9.855 1.00 18.59 H new ATOM 147 N THR A 9 -9.531 -5.675 8.881 1.00 18.33 N ATOM 148 CA THR A 9 -10.637 -6.620 9.086 1.00 19.24 C ATOM 149 C THR A 9 -10.017 -8.004 9.036 1.00 19.48 C ATOM 150 O THR A 9 -10.692 -9.015 9.213 1.00 23.14 O ATOM 151 CB THR A 9 -11.856 -6.352 8.160 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.461 -6.521 6.807 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.408 -4.926 8.395 1.00 19.70 C ATOM 0 H THR A 9 -9.439 -5.345 7.920 1.00 18.33 H new ATOM 0 HA THR A 9 -11.114 -6.498 10.058 1.00 19.24 H new ATOM 0 HB THR A 9 -12.651 -7.061 8.391 1.00 18.97 H new ATOM 0 HG1 THR A 9 -12.227 -6.355 6.219 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.261 -4.754 7.739 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.722 -4.824 9.434 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.630 -4.194 8.178 1.00 19.70 H new ATOM 161 N GLY A 10 -8.678 -8.066 8.826 1.00 19.43 N ATOM 162 CA GLY A 10 -7.836 -9.246 9.074 1.00 18.74 C ATOM 163 C GLY A 10 -7.686 -10.056 7.852 1.00 17.62 C ATOM 164 O GLY A 10 -8.677 -10.388 7.162 1.00 19.74 O ATOM 0 H GLY A 10 -8.147 -7.271 8.470 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.855 -8.929 9.427 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.278 -9.853 9.864 1.00 18.74 H new ATOM 168 N LYS A 11 -6.393 -10.382 7.524 1.00 13.56 N ATOM 169 CA LYS A 11 -5.915 -10.962 6.273 1.00 11.91 C ATOM 170 C LYS A 11 -4.612 -10.270 5.845 1.00 10.18 C ATOM 171 O LYS A 11 -4.553 -9.036 5.693 1.00 9.10 O ATOM 172 CB LYS A 11 -6.855 -10.878 5.051 1.00 13.43 C ATOM 173 CG LYS A 11 -6.279 -11.236 3.674 1.00 16.69 C ATOM 174 CD LYS A 11 -7.377 -11.083 2.591 1.00 17.92 C ATOM 175 CE LYS A 11 -7.176 -12.017 1.364 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.195 -11.843 0.267 1.00 21.93 N ATOM 0 H LYS A 11 -5.630 -10.228 8.183 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.812 -12.018 6.522 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.706 -11.534 5.238 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.242 -9.861 4.997 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.434 -10.587 3.443 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.903 -12.259 3.682 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.349 -11.290 3.039 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.397 -10.048 2.250 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.183 -11.842 0.950 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.202 -13.052 1.704 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.846 -12.289 -0.605 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.090 -12.290 0.550 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.353 -10.829 0.098 1.00 21.93 H new ATOM 190 N THR A 12 -3.513 -11.139 5.600 1.00 9.63 N ATOM 191 CA THR A 12 -2.217 -10.643 5.107 1.00 9.85 C ATOM 192 C THR A 12 -2.061 -11.179 3.715 1.00 11.66 C ATOM 193 O THR A 12 -2.382 -12.301 3.394 1.00 12.33 O ATOM 194 CB THR A 12 -1.039 -11.029 6.003 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.392 -10.660 7.317 1.00 10.91 O ATOM 196 CG2 THR A 12 0.241 -10.279 5.498 1.00 9.63 C ATOM 0 H THR A 12 -3.546 -12.148 5.746 1.00 9.63 H new ATOM 0 HA THR A 12 -2.210 -9.553 5.116 1.00 9.85 H new ATOM 0 HB THR A 12 -0.820 -12.096 5.977 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.663 -10.892 7.929 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.090 -10.544 6.128 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.449 -10.567 4.468 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.075 -9.203 5.547 1.00 9.63 H new ATOM 204 N ILE A 13 -1.659 -10.367 2.762 1.00 10.42 N ATOM 205 CA ILE A 13 -1.200 -10.796 1.409 1.00 11.84 C ATOM 206 C ILE A 13 0.229 -10.396 1.147 1.00 10.55 C ATOM 207 O ILE A 13 0.732 -9.450 1.799 1.00 11.92 O ATOM 208 CB ILE A 13 -2.052 -10.280 0.230 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.095 -8.712 0.192 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.492 -10.822 0.406 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.869 -8.169 -1.053 1.00 16.46 C ATOM 0 H ILE A 13 -1.632 -9.355 2.886 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.308 -11.880 1.447 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.608 -10.625 -0.704 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.569 -8.342 1.101 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.077 -8.323 0.182 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.116 -10.471 -0.416 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.473 -11.912 0.407 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.902 -10.465 1.351 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.871 -7.079 -1.034 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.381 -8.515 -1.964 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.896 -8.534 -1.031 1.00 16.46 H new ATOM 223 N THR A 14 0.917 -11.001 0.177 1.00 9.39 N ATOM 224 CA THR A 14 2.276 -10.672 -0.150 1.00 9.63 C ATOM 225 C THR A 14 2.493 -10.142 -1.543 1.00 11.20 C ATOM 226 O THR A 14 1.937 -10.655 -2.516 1.00 11.63 O ATOM 227 CB THR A 14 3.260 -11.762 0.171 1.00 10.38 C ATOM 228 OG1 THR A 14 2.945 -12.554 1.308 1.00 16.30 O ATOM 229 CG2 THR A 14 4.636 -11.172 0.442 1.00 11.66 C ATOM 0 H THR A 14 0.526 -11.743 -0.403 1.00 9.39 H new ATOM 0 HA THR A 14 2.481 -9.837 0.520 1.00 9.63 H new ATOM 0 HB THR A 14 3.228 -12.402 -0.710 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.502 -12.276 2.065 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.337 -11.974 0.673 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.980 -10.632 -0.440 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.578 -10.487 1.288 1.00 11.66 H new ATOM 237 N LEU A 15 3.236 -9.046 -1.672 1.00 8.29 N ATOM 238 CA LEU A 15 3.236 -8.287 -2.925 1.00 9.03 C ATOM 239 C LEU A 15 4.546 -8.190 -3.536 1.00 8.59 C ATOM 240 O LEU A 15 5.562 -8.102 -2.841 1.00 7.79 O ATOM 241 CB LEU A 15 2.599 -6.929 -2.503 1.00 11.08 C ATOM 242 CG LEU A 15 1.628 -6.368 -3.555 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.362 -7.263 -3.619 1.00 15.88 C ATOM 244 CD2 LEU A 15 1.168 -4.960 -3.143 1.00 15.27 C ATOM 0 H LEU A 15 3.837 -8.666 -0.940 1.00 8.29 H new ATOM 0 HA LEU A 15 2.672 -8.765 -3.726 1.00 9.03 H new ATOM 0 HB2 LEU A 15 2.068 -7.060 -1.560 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.391 -6.202 -2.324 1.00 11.08 H new ATOM 0 HG LEU A 15 2.139 -6.341 -4.517 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.327 -6.866 -4.365 1.00 15.88 H new ATOM 0 HD12 LEU A 15 0.648 -8.278 -3.893 1.00 15.88 H new ATOM 0 HD13 LEU A 15 -0.125 -7.274 -2.644 1.00 15.88 H new ATOM 0 HD21 LEU A 15 0.480 -4.568 -3.892 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.663 -5.010 -2.178 1.00 15.27 H new ATOM 0 HD23 LEU A 15 2.034 -4.302 -3.066 1.00 15.27 H new ATOM 256 N GLU A 16 4.558 -8.196 -4.904 1.00 11.04 N ATOM 257 CA GLU A 16 5.793 -8.197 -5.617 1.00 11.50 C ATOM 258 C GLU A 16 5.993 -6.810 -6.240 1.00 10.13 C ATOM 259 O GLU A 16 5.146 -6.310 -6.938 1.00 9.83 O ATOM 260 CB GLU A 16 5.756 -9.292 -6.722 1.00 17.22 C ATOM 261 CG GLU A 16 7.033 -9.263 -7.629 1.00 23.33 C ATOM 262 CD GLU A 16 8.334 -9.506 -6.947 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.360 -10.267 -5.964 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.388 -8.899 -7.327 1.00 28.90 O ATOM 0 H GLU A 16 3.723 -8.200 -5.490 1.00 11.04 H new ATOM 0 HA GLU A 16 6.622 -8.417 -4.944 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.666 -10.273 -6.256 1.00 17.22 H new ATOM 0 HB3 GLU A 16 4.870 -9.151 -7.341 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.913 -10.011 -8.413 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.081 -8.291 -8.121 1.00 23.33 H new ATOM 271 N VAL A 17 7.048 -6.108 -5.798 1.00 8.99 N ATOM 272 CA VAL A 17 7.297 -4.757 -5.984 1.00 8.85 C ATOM 273 C VAL A 17 8.786 -4.524 -6.194 1.00 8.04 C ATOM 274 O VAL A 17 9.679 -5.351 -5.943 1.00 8.99 O ATOM 275 CB VAL A 17 6.767 -3.858 -4.750 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.226 -3.775 -4.770 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.261 -4.489 -3.443 1.00 10.54 C ATOM 0 H VAL A 17 7.788 -6.556 -5.258 1.00 8.99 H new ATOM 0 HA VAL A 17 6.746 -4.447 -6.872 1.00 8.85 H new ATOM 0 HB VAL A 17 7.154 -2.843 -4.834 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.884 -3.166 -3.933 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.898 -3.323 -5.706 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.807 -4.777 -4.685 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.913 -3.895 -2.598 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.871 -5.504 -3.359 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.351 -4.517 -3.442 1.00 10.54 H new ATOM 287 N GLU A 18 9.057 -3.323 -6.716 1.00 7.29 N ATOM 288 CA GLU A 18 10.475 -2.899 -6.810 1.00 7.08 C ATOM 289 C GLU A 18 10.606 -1.794 -5.842 1.00 6.45 C ATOM 290 O GLU A 18 9.528 -1.296 -5.516 1.00 5.28 O ATOM 291 CB GLU A 18 10.906 -2.446 -8.225 1.00 10.28 C ATOM 292 CG GLU A 18 10.747 -3.538 -9.260 1.00 12.65 C ATOM 293 CD GLU A 18 11.862 -4.574 -9.274 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.067 -4.158 -9.195 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.517 -5.789 -9.327 1.00 18.17 O ATOM 0 H GLU A 18 8.367 -2.656 -7.063 1.00 7.29 H new ATOM 0 HA GLU A 18 11.131 -3.742 -6.593 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.313 -1.581 -8.522 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.947 -2.125 -8.198 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.799 -4.048 -9.087 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.686 -3.078 -10.246 1.00 12.65 H new ATOM 302 N PRO A 19 11.750 -1.326 -5.348 1.00 7.24 N ATOM 303 CA PRO A 19 11.819 -0.127 -4.496 1.00 7.07 C ATOM 304 C PRO A 19 11.396 1.112 -5.214 1.00 6.65 C ATOM 305 O PRO A 19 10.968 2.085 -4.584 1.00 6.37 O ATOM 306 CB PRO A 19 13.274 -0.118 -4.067 1.00 7.61 C ATOM 307 CG PRO A 19 13.765 -1.565 -4.105 1.00 8.16 C ATOM 308 CD PRO A 19 13.000 -2.038 -5.400 1.00 7.49 C ATOM 0 HA PRO A 19 11.133 -0.150 -3.649 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.868 0.507 -4.734 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.377 0.297 -3.064 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.848 -1.642 -4.202 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.483 -2.131 -3.217 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.559 -1.797 -6.304 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.845 -3.117 -5.400 1.00 7.49 H new ATOM 316 N SER A 20 11.552 1.061 -6.541 1.00 6.80 N ATOM 317 CA SER A 20 11.100 2.182 -7.445 1.00 6.28 C ATOM 318 C SER A 20 9.597 2.204 -7.743 1.00 8.45 C ATOM 319 O SER A 20 9.112 3.130 -8.349 1.00 7.26 O ATOM 320 CB SER A 20 11.901 2.162 -8.746 1.00 8.57 C ATOM 321 OG SER A 20 13.306 2.208 -8.573 1.00 11.13 O ATOM 0 H SER A 20 11.980 0.275 -7.031 1.00 6.80 H new ATOM 0 HA SER A 20 11.295 3.100 -6.891 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.646 1.259 -9.301 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.595 3.010 -9.359 1.00 8.57 H new ATOM 0 HG SER A 20 13.744 2.190 -9.449 1.00 11.13 H new ATOM 327 N ASP A 21 8.832 1.167 -7.313 1.00 7.50 N ATOM 328 CA ASP A 21 7.405 1.301 -7.417 1.00 7.70 C ATOM 329 C ASP A 21 6.847 2.456 -6.510 1.00 7.08 C ATOM 330 O ASP A 21 7.177 2.723 -5.372 1.00 8.11 O ATOM 331 CB ASP A 21 6.708 -0.057 -7.235 1.00 11.00 C ATOM 332 CG ASP A 21 6.768 -0.746 -8.551 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.186 -0.162 -9.506 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.391 -1.800 -8.701 1.00 14.36 O ATOM 0 H ASP A 21 9.176 0.292 -6.919 1.00 7.50 H new ATOM 0 HA ASP A 21 7.162 1.620 -8.431 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.205 -0.648 -6.466 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.675 0.078 -6.915 1.00 11.00 H new ATOM 339 N THR A 22 5.969 3.287 -7.145 1.00 5.37 N ATOM 340 CA THR A 22 5.254 4.432 -6.601 1.00 6.01 C ATOM 341 C THR A 22 4.036 3.924 -5.833 1.00 8.01 C ATOM 342 O THR A 22 3.644 2.794 -5.994 1.00 8.11 O ATOM 343 CB THR A 22 4.839 5.464 -7.633 1.00 8.92 C ATOM 344 OG1 THR A 22 3.834 4.984 -8.456 1.00 10.22 O ATOM 345 CG2 THR A 22 6.074 5.956 -8.423 1.00 9.65 C ATOM 0 H THR A 22 5.740 3.143 -8.128 1.00 5.37 H new ATOM 0 HA THR A 22 5.947 4.957 -5.943 1.00 6.01 H new ATOM 0 HB THR A 22 4.418 6.326 -7.116 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.588 5.673 -9.108 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.763 6.696 -9.160 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.790 6.407 -7.736 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.541 5.112 -8.931 1.00 9.65 H new ATOM 353 N ILE A 23 3.579 4.670 -4.848 1.00 8.32 N ATOM 354 CA ILE A 23 2.457 4.274 -4.003 1.00 9.92 C ATOM 355 C ILE A 23 1.243 3.991 -4.843 1.00 10.01 C ATOM 356 O ILE A 23 0.468 3.097 -4.584 1.00 8.71 O ATOM 357 CB ILE A 23 2.350 5.320 -2.893 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.593 5.494 -2.059 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.133 4.934 -1.978 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.005 4.231 -1.156 1.00 12.30 C ATOM 0 H ILE A 23 3.976 5.578 -4.604 1.00 8.32 H new ATOM 0 HA ILE A 23 2.592 3.321 -3.491 1.00 9.92 H new ATOM 0 HB ILE A 23 2.208 6.285 -3.379 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.424 5.730 -2.723 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.453 6.355 -1.405 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.034 5.666 -1.176 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.220 4.922 -2.573 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.299 3.946 -1.549 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.912 4.463 -0.598 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.198 4.003 -0.459 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.185 3.368 -1.797 1.00 12.30 H new ATOM 372 N GLU A 24 1.059 4.736 -5.943 1.00 9.54 N ATOM 373 CA GLU A 24 0.039 4.510 -6.955 1.00 11.81 C ATOM 374 C GLU A 24 0.186 3.114 -7.559 1.00 11.14 C ATOM 375 O GLU A 24 -0.816 2.404 -7.653 1.00 10.62 O ATOM 376 CB GLU A 24 0.164 5.641 -8.016 1.00 19.24 C ATOM 377 CG GLU A 24 -0.961 5.645 -9.036 1.00 27.76 C ATOM 378 CD GLU A 24 -0.689 6.605 -10.180 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.698 7.838 -9.900 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.492 6.168 -11.340 1.00 36.51 O ATOM 0 H GLU A 24 1.646 5.544 -6.152 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.960 4.545 -6.521 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.185 6.605 -7.507 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.115 5.535 -8.537 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.095 4.638 -9.432 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.894 5.921 -8.545 1.00 27.76 H new ATOM 387 N ASN A 25 1.433 2.622 -7.837 1.00 9.43 N ATOM 388 CA ASN A 25 1.671 1.238 -8.377 1.00 10.96 C ATOM 389 C ASN A 25 1.355 0.215 -7.369 1.00 9.68 C ATOM 390 O ASN A 25 0.787 -0.833 -7.689 1.00 9.33 O ATOM 391 CB ASN A 25 3.054 0.971 -8.971 1.00 16.78 C ATOM 392 CG ASN A 25 3.311 1.863 -10.172 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.462 2.544 -10.760 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.613 1.963 -10.591 1.00 24.70 N ATOM 0 H ASN A 25 2.288 3.160 -7.697 1.00 9.43 H new ATOM 0 HA ASN A 25 0.986 1.174 -9.222 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.819 1.145 -8.214 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.131 -0.075 -9.267 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.854 2.584 -11.364 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.341 1.417 -10.130 1.00 24.70 H new ATOM 401 N VAL A 26 1.619 0.504 -6.101 1.00 6.52 N ATOM 402 CA VAL A 26 1.352 -0.398 -4.920 1.00 5.53 C ATOM 403 C VAL A 26 -0.085 -0.626 -4.924 1.00 4.42 C ATOM 404 O VAL A 26 -0.507 -1.780 -4.964 1.00 3.40 O ATOM 405 CB VAL A 26 1.939 0.113 -3.632 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.534 -0.940 -2.604 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.504 0.217 -3.762 1.00 8.12 C ATOM 0 H VAL A 26 2.038 1.393 -5.827 1.00 6.52 H new ATOM 0 HA VAL A 26 1.868 -1.354 -5.007 1.00 5.53 H new ATOM 0 HB VAL A 26 1.589 1.108 -3.358 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.917 -0.658 -1.623 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.447 -1.009 -2.563 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.948 -1.907 -2.891 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.923 0.587 -2.826 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.917 -0.768 -3.980 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.757 0.903 -4.570 1.00 8.12 H new ATOM 417 N LYS A 27 -0.870 0.434 -4.893 1.00 2.64 N ATOM 418 CA LYS A 27 -2.285 0.308 -4.927 1.00 4.14 C ATOM 419 C LYS A 27 -2.916 -0.308 -6.194 1.00 5.58 C ATOM 420 O LYS A 27 -3.856 -1.084 -6.023 1.00 4.11 O ATOM 421 CB LYS A 27 -2.976 1.737 -4.656 1.00 3.97 C ATOM 422 CG LYS A 27 -2.662 2.344 -3.250 1.00 7.45 C ATOM 423 CD LYS A 27 -3.464 3.604 -2.928 1.00 9.02 C ATOM 424 CE LYS A 27 -3.296 4.778 -3.930 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.164 5.856 -3.514 1.00 15.47 N ATOM 0 H LYS A 27 -0.531 1.395 -4.844 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.483 -0.417 -4.137 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.648 2.438 -5.424 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.056 1.632 -4.761 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.863 1.592 -2.487 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.599 2.578 -3.195 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.520 3.339 -2.880 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.177 3.952 -1.936 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.259 5.113 -3.953 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.549 4.455 -4.940 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.969 6.700 -4.089 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.156 5.572 -3.642 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.992 6.073 -2.511 1.00 15.47 H new ATOM 439 N ALA A 28 -2.390 -0.092 -7.407 1.00 6.61 N ATOM 440 CA ALA A 28 -2.698 -0.920 -8.623 1.00 7.74 C ATOM 441 C ALA A 28 -2.512 -2.418 -8.468 1.00 9.17 C ATOM 442 O ALA A 28 -3.188 -3.252 -9.034 1.00 11.45 O ATOM 443 CB ALA A 28 -1.969 -0.319 -9.792 1.00 7.68 C ATOM 0 H ALA A 28 -1.731 0.664 -7.593 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.773 -0.872 -8.799 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.176 -0.903 -10.689 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.304 0.707 -9.941 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.897 -0.325 -9.595 1.00 7.68 H new ATOM 449 N LYS A 29 -1.533 -2.872 -7.655 1.00 8.96 N ATOM 450 CA LYS A 29 -1.203 -4.246 -7.330 1.00 7.90 C ATOM 451 C LYS A 29 -2.101 -4.871 -6.255 1.00 6.92 C ATOM 452 O LYS A 29 -2.412 -6.048 -6.269 1.00 6.87 O ATOM 453 CB LYS A 29 0.302 -4.424 -6.948 1.00 10.28 C ATOM 454 CG LYS A 29 1.157 -4.091 -8.058 1.00 14.94 C ATOM 455 CD LYS A 29 2.701 -4.115 -7.483 1.00 19.69 C ATOM 456 CE LYS A 29 3.584 -3.397 -8.493 1.00 22.63 C ATOM 457 NZ LYS A 29 3.439 -3.917 -9.919 1.00 24.98 N ATOM 0 H LYS A 29 -0.911 -2.219 -7.178 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.395 -4.792 -8.254 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.542 -3.789 -6.095 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.484 -5.454 -6.640 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.034 -4.807 -8.871 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.908 -3.109 -8.459 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.755 -3.624 -6.511 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.040 -5.141 -7.341 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.346 -2.334 -8.478 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.625 -3.494 -8.185 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.194 -3.518 -10.513 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.511 -4.955 -9.919 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.513 -3.634 -10.299 1.00 24.98 H new ATOM 471 N ILE A 30 -2.567 -4.017 -5.352 1.00 4.57 N ATOM 472 CA ILE A 30 -3.610 -4.434 -4.430 1.00 5.58 C ATOM 473 C ILE A 30 -4.998 -4.508 -5.141 1.00 7.26 C ATOM 474 O ILE A 30 -5.731 -5.479 -4.972 1.00 9.46 O ATOM 475 CB ILE A 30 -3.783 -3.421 -3.243 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.486 -3.600 -2.385 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.096 -3.546 -2.445 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.180 -2.451 -1.382 1.00 2.00 C ATOM 0 H ILE A 30 -2.247 -3.055 -5.241 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.299 -5.411 -4.061 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.888 -2.403 -3.618 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.567 -4.533 -1.827 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.637 -3.705 -3.060 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.111 -2.800 -1.650 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.943 -3.384 -3.111 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.163 -4.543 -2.009 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.261 -2.676 -0.840 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.060 -1.515 -1.927 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.004 -2.356 -0.675 1.00 2.00 H new ATOM 490 N GLN A 31 -5.206 -3.518 -6.081 1.00 7.06 N ATOM 491 CA GLN A 31 -6.406 -3.519 -6.981 1.00 8.67 C ATOM 492 C GLN A 31 -6.580 -4.751 -7.783 1.00 10.90 C ATOM 493 O GLN A 31 -7.604 -5.438 -7.703 1.00 9.63 O ATOM 494 CB GLN A 31 -6.498 -2.340 -7.997 1.00 9.12 C ATOM 495 CG GLN A 31 -7.816 -2.341 -8.843 1.00 10.76 C ATOM 496 CD GLN A 31 -8.043 -1.112 -9.705 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.184 -0.399 -10.177 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.372 -0.796 -9.775 1.00 14.76 N ATOM 0 H GLN A 31 -4.572 -2.732 -6.228 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.193 -3.424 -6.232 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.426 -1.398 -7.454 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.643 -2.386 -8.672 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.812 -3.220 -9.488 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.662 -2.448 -8.164 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.067 -1.421 -9.366 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.668 0.064 -10.236 1.00 14.76 H new ATOM 507 N ASP A 32 -5.455 -5.220 -8.422 1.00 10.93 N ATOM 508 CA ASP A 32 -5.399 -6.394 -9.215 1.00 14.01 C ATOM 509 C ASP A 32 -5.769 -7.666 -8.470 1.00 14.04 C ATOM 510 O ASP A 32 -6.638 -8.477 -8.849 1.00 13.39 O ATOM 511 CB ASP A 32 -4.111 -6.458 -9.969 1.00 18.01 C ATOM 512 CG ASP A 32 -4.150 -7.402 -11.142 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.153 -7.324 -11.921 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.178 -8.219 -11.330 1.00 25.17 O ATOM 0 H ASP A 32 -4.558 -4.738 -8.366 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.191 -6.323 -9.960 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.857 -5.459 -10.324 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.316 -6.767 -9.290 1.00 18.01 H new ATOM 519 N LYS A 33 -5.123 -7.829 -7.284 1.00 14.22 N ATOM 520 CA LYS A 33 -5.208 -9.011 -6.497 1.00 14.00 C ATOM 521 C LYS A 33 -6.538 -9.105 -5.828 1.00 12.37 C ATOM 522 O LYS A 33 -7.195 -10.143 -5.708 1.00 12.17 O ATOM 523 CB LYS A 33 -4.045 -9.060 -5.449 1.00 18.62 C ATOM 524 CG LYS A 33 -3.869 -10.367 -4.750 1.00 24.00 C ATOM 525 CD LYS A 33 -2.496 -10.527 -3.987 1.00 27.61 C ATOM 526 CE LYS A 33 -1.283 -11.083 -4.820 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.577 -12.451 -5.384 1.00 30.06 N ATOM 0 H LYS A 33 -4.528 -7.109 -6.873 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.104 -9.872 -7.157 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.112 -8.809 -5.954 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.220 -8.287 -4.700 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.683 -10.494 -4.036 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.958 -11.170 -5.482 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.215 -9.553 -3.586 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.655 -11.189 -3.136 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.054 -10.395 -5.634 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.398 -11.133 -4.186 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.702 -12.865 -5.765 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.951 -13.064 -4.631 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.281 -12.369 -6.145 1.00 30.06 H new ATOM 541 N GLU A 34 -7.047 -7.974 -5.259 1.00 10.11 N ATOM 542 CA GLU A 34 -8.157 -7.985 -4.259 1.00 10.07 C ATOM 543 C GLU A 34 -9.367 -7.209 -4.785 1.00 9.32 C ATOM 544 O GLU A 34 -10.434 -7.249 -4.159 1.00 11.61 O ATOM 545 CB GLU A 34 -7.744 -7.266 -2.979 1.00 14.77 C ATOM 546 CG GLU A 34 -6.729 -8.062 -2.187 1.00 18.75 C ATOM 547 CD GLU A 34 -7.225 -9.413 -1.659 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.990 -9.393 -0.675 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.748 -10.507 -2.073 1.00 21.95 O ATOM 0 H GLU A 34 -6.704 -7.039 -5.477 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.394 -9.033 -4.074 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.326 -6.291 -3.229 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.625 -7.086 -2.363 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.856 -8.235 -2.816 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.398 -7.459 -1.341 1.00 18.75 H new ATOM 556 N GLY A 35 -9.361 -6.673 -6.012 1.00 7.22 N ATOM 557 CA GLY A 35 -10.463 -6.057 -6.635 1.00 6.29 C ATOM 558 C GLY A 35 -10.771 -4.698 -6.115 1.00 6.93 C ATOM 559 O GLY A 35 -11.802 -4.108 -6.435 1.00 7.41 O ATOM 0 H GLY A 35 -8.527 -6.675 -6.600 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.271 -5.990 -7.706 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.340 -6.691 -6.507 1.00 6.29 H new ATOM 563 N ILE A 36 -9.915 -4.110 -5.250 1.00 5.86 N ATOM 564 CA ILE A 36 -10.238 -2.821 -4.618 1.00 6.07 C ATOM 565 C ILE A 36 -9.719 -1.601 -5.418 1.00 6.36 C ATOM 566 O ILE A 36 -8.506 -1.516 -5.599 1.00 6.18 O ATOM 567 CB ILE A 36 -9.684 -2.646 -3.162 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.873 -4.029 -2.402 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.373 -1.516 -2.368 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.009 -4.108 -1.121 1.00 9.49 C ATOM 0 H ILE A 36 -9.013 -4.502 -4.980 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.327 -2.849 -4.597 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.634 -2.361 -3.235 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.923 -4.158 -2.140 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.608 -4.849 -3.069 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.938 -1.454 -1.371 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.229 -0.568 -2.886 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.439 -1.727 -2.286 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.169 -5.069 -0.633 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.956 -4.006 -1.385 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.292 -3.304 -0.441 1.00 9.49 H new ATOM 582 N PRO A 37 -10.528 -0.662 -5.944 1.00 8.65 N ATOM 583 CA PRO A 37 -10.189 0.725 -6.421 1.00 9.18 C ATOM 584 C PRO A 37 -9.029 1.506 -5.700 1.00 9.85 C ATOM 585 O PRO A 37 -9.166 1.625 -4.482 1.00 8.51 O ATOM 586 CB PRO A 37 -11.459 1.484 -6.402 1.00 11.42 C ATOM 587 CG PRO A 37 -12.574 0.394 -6.595 1.00 9.27 C ATOM 588 CD PRO A 37 -12.028 -0.752 -5.842 1.00 8.33 C ATOM 0 HA PRO A 37 -9.753 0.614 -7.414 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.587 2.020 -5.461 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.489 2.227 -7.199 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.535 0.721 -6.198 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.729 0.153 -7.647 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.348 -0.718 -4.800 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.388 -1.694 -6.256 1.00 8.33 H new ATOM 596 N PRO A 38 -8.015 2.048 -6.278 1.00 8.71 N ATOM 597 CA PRO A 38 -6.959 2.794 -5.559 1.00 9.08 C ATOM 598 C PRO A 38 -7.383 4.018 -4.757 1.00 9.28 C ATOM 599 O PRO A 38 -6.698 4.428 -3.808 1.00 6.50 O ATOM 600 CB PRO A 38 -5.937 3.127 -6.675 1.00 10.31 C ATOM 601 CG PRO A 38 -6.106 2.048 -7.702 1.00 10.81 C ATOM 602 CD PRO A 38 -7.574 1.647 -7.605 1.00 12.00 C ATOM 0 HA PRO A 38 -6.563 2.182 -4.749 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.129 4.111 -7.103 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.919 3.142 -6.285 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.860 2.410 -8.700 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.450 1.202 -7.499 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.164 2.140 -8.377 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.695 0.573 -7.748 1.00 12.00 H new ATOM 610 N ASP A 39 -8.491 4.664 -5.173 1.00 11.20 N ATOM 611 CA ASP A 39 -9.182 5.729 -4.456 1.00 14.96 C ATOM 612 C ASP A 39 -9.798 5.274 -3.156 1.00 13.99 C ATOM 613 O ASP A 39 -10.058 6.113 -2.280 1.00 13.75 O ATOM 614 CB ASP A 39 -10.054 6.476 -5.447 1.00 24.16 C ATOM 615 CG ASP A 39 -9.311 6.751 -6.707 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.546 7.773 -6.778 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.444 5.965 -7.677 1.00 34.22 O ATOM 0 H ASP A 39 -8.941 4.439 -6.060 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.483 6.469 -4.067 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.946 5.889 -5.667 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.390 7.414 -5.006 1.00 24.16 H new ATOM 622 N GLN A 40 -10.141 4.007 -2.992 1.00 11.60 N ATOM 623 CA GLN A 40 -10.831 3.478 -1.835 1.00 10.76 C ATOM 624 C GLN A 40 -9.805 3.025 -0.817 1.00 8.01 C ATOM 625 O GLN A 40 -10.050 2.795 0.350 1.00 8.96 O ATOM 626 CB GLN A 40 -11.850 2.311 -2.103 1.00 11.14 C ATOM 627 CG GLN A 40 -13.046 2.693 -3.014 1.00 14.85 C ATOM 628 CD GLN A 40 -13.923 1.454 -3.371 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.587 0.291 -2.982 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.046 1.626 -4.087 1.00 18.16 N ATOM 0 H GLN A 40 -9.937 3.293 -3.691 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.447 4.301 -1.472 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.316 1.477 -2.558 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.237 1.958 -1.147 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.661 3.440 -2.512 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.673 3.150 -3.930 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.314 2.560 -4.398 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.631 0.823 -4.319 1.00 18.16 H new ATOM 639 N GLN A 41 -8.553 2.816 -1.226 1.00 6.52 N ATOM 640 CA GLN A 41 -7.417 2.373 -0.429 1.00 3.87 C ATOM 641 C GLN A 41 -6.601 3.481 0.226 1.00 4.79 C ATOM 642 O GLN A 41 -6.315 4.524 -0.380 1.00 6.34 O ATOM 643 CB GLN A 41 -6.461 1.500 -1.201 1.00 4.20 C ATOM 644 CG GLN A 41 -7.102 0.319 -1.949 1.00 3.20 C ATOM 645 CD GLN A 41 -5.965 -0.301 -2.799 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.835 -0.356 -2.255 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.219 -0.656 -4.091 1.00 7.13 N ATOM 0 H GLN A 41 -8.290 2.965 -2.200 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.907 1.805 0.362 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.931 2.121 -1.923 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.715 1.108 -0.510 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.513 -0.411 -1.251 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.925 0.655 -2.580 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.166 -0.584 -4.463 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.462 -0.994 -4.685 1.00 7.13 H new ATOM 656 N ARG A 42 -6.275 3.245 1.495 1.00 5.73 N ATOM 657 CA ARG A 42 -5.371 4.078 2.228 1.00 6.97 C ATOM 658 C ARG A 42 -4.243 3.209 2.765 1.00 7.15 C ATOM 659 O ARG A 42 -4.451 2.208 3.462 1.00 7.33 O ATOM 660 CB ARG A 42 -5.922 4.902 3.364 1.00 13.23 C ATOM 661 CG ARG A 42 -6.482 6.224 2.830 1.00 21.27 C ATOM 662 CD ARG A 42 -7.387 6.955 3.859 1.00 26.14 C ATOM 663 NE ARG A 42 -7.935 8.193 3.266 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.056 8.852 3.718 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.778 8.344 4.747 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.389 10.045 3.262 1.00 36.39 N ATOM 0 H ARG A 42 -6.643 2.460 2.033 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.056 4.823 1.498 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.706 4.347 3.879 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.138 5.099 4.095 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.655 6.877 2.552 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.054 6.031 1.923 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.201 6.300 4.169 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.813 7.195 4.754 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.447 8.588 2.463 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.491 7.471 5.189 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.608 8.835 5.079 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.810 10.501 2.557 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.225 10.511 3.615 1.00 36.39 H new ATOM 680 N LEU A 43 -2.979 3.521 2.410 1.00 4.65 N ATOM 681 CA LEU A 43 -1.846 2.737 2.898 1.00 3.51 C ATOM 682 C LEU A 43 -1.137 3.527 4.077 1.00 5.56 C ATOM 683 O LEU A 43 -0.741 4.656 4.031 1.00 4.19 O ATOM 684 CB LEU A 43 -0.777 2.555 1.778 1.00 3.74 C ATOM 685 CG LEU A 43 -1.252 1.798 0.661 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.217 1.959 -0.578 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.495 0.292 0.967 1.00 6.41 C ATOM 0 H LEU A 43 -2.729 4.298 1.798 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.224 1.768 3.224 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.453 3.536 1.432 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.099 2.060 2.198 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.230 2.206 0.404 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.577 1.383 -1.430 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.143 3.010 -0.856 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.766 1.592 -0.281 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.854 -0.209 0.068 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.562 -0.169 1.291 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.240 0.197 1.757 1.00 6.41 H new ATOM 699 N ILE A 44 -1.122 2.838 5.264 1.00 4.58 N ATOM 700 CA ILE A 44 -0.655 3.313 6.510 1.00 5.55 C ATOM 701 C ILE A 44 0.633 2.538 6.776 1.00 5.46 C ATOM 702 O ILE A 44 0.609 1.257 6.883 1.00 6.04 O ATOM 703 CB ILE A 44 -1.717 3.286 7.623 1.00 6.80 C ATOM 704 CG1 ILE A 44 -3.141 3.949 7.214 1.00 10.31 C ATOM 705 CG2 ILE A 44 -1.078 4.035 8.869 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.087 5.434 6.949 1.00 13.90 C ATOM 0 H ILE A 44 -1.468 1.881 5.326 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.436 4.381 6.490 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.966 2.248 7.844 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.518 3.447 6.323 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.858 3.761 8.013 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.792 4.046 9.693 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.172 3.515 9.181 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.831 5.059 8.590 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.081 5.792 6.683 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.743 5.951 7.845 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.398 5.632 6.128 1.00 13.90 H new ATOM 718 N PHE A 45 1.776 3.199 6.852 1.00 6.75 N ATOM 719 CA PHE A 45 3.074 2.586 7.205 1.00 4.70 C ATOM 720 C PHE A 45 3.903 3.639 7.949 1.00 6.34 C ATOM 721 O PHE A 45 3.910 4.724 7.433 1.00 5.45 O ATOM 722 CB PHE A 45 3.855 1.923 6.019 1.00 5.51 C ATOM 723 CG PHE A 45 5.219 1.529 6.257 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.589 0.248 6.713 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.223 2.429 5.862 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.939 -0.092 6.803 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.559 2.064 5.975 1.00 6.64 C ATOM 728 CZ PHE A 45 7.943 0.841 6.429 1.00 6.84 C ATOM 0 H PHE A 45 1.843 4.200 6.668 1.00 6.75 H new ATOM 0 HA PHE A 45 2.871 1.730 7.849 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.300 1.039 5.704 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.848 2.620 5.181 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.830 -0.468 6.992 1.00 6.86 H new ATOM 0 HD2 PHE A 45 5.957 3.401 5.472 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.223 -1.071 7.159 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.319 2.777 5.692 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.989 0.584 6.504 1.00 6.84 H new ATOM 738 N ALA A 46 4.542 3.261 9.084 1.00 6.53 N ATOM 739 CA ALA A 46 5.568 4.028 9.780 1.00 7.15 C ATOM 740 C ALA A 46 5.103 5.374 10.267 1.00 9.00 C ATOM 741 O ALA A 46 5.876 6.280 10.224 1.00 11.15 O ATOM 742 CB ALA A 46 6.852 4.215 8.968 1.00 8.99 C ATOM 0 H ALA A 46 4.338 2.375 9.546 1.00 6.53 H new ATOM 0 HA ALA A 46 5.788 3.406 10.648 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.569 4.795 9.549 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.279 3.240 8.733 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.624 4.744 8.043 1.00 8.99 H new ATOM 748 N GLY A 47 3.897 5.529 10.862 1.00 9.35 N ATOM 749 CA GLY A 47 3.449 6.781 11.524 1.00 11.68 C ATOM 750 C GLY A 47 2.976 7.756 10.520 1.00 11.14 C ATOM 751 O GLY A 47 2.859 8.913 10.911 1.00 13.93 O ATOM 0 H GLY A 47 3.201 4.784 10.897 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.649 6.560 12.230 1.00 11.68 H new ATOM 0 HA3 GLY A 47 4.270 7.210 12.098 1.00 11.68 H new ATOM 755 N LYS A 48 2.687 7.368 9.277 1.00 10.47 N ATOM 756 CA LYS A 48 2.295 8.350 8.316 1.00 8.82 C ATOM 757 C LYS A 48 1.386 7.645 7.321 1.00 7.68 C ATOM 758 O LYS A 48 1.148 6.423 7.359 1.00 6.47 O ATOM 759 CB LYS A 48 3.586 8.806 7.563 1.00 9.74 C ATOM 760 CG LYS A 48 4.482 7.757 6.965 1.00 14.14 C ATOM 761 CD LYS A 48 5.881 8.174 6.502 1.00 16.32 C ATOM 762 CE LYS A 48 6.835 8.455 7.659 1.00 20.04 C ATOM 763 NZ LYS A 48 8.177 8.654 7.157 1.00 23.92 N ATOM 0 H LYS A 48 2.720 6.407 8.937 1.00 10.47 H new ATOM 0 HA LYS A 48 1.796 9.203 8.776 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.281 9.477 6.760 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.184 9.394 8.259 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.599 6.961 7.701 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.963 7.326 6.109 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.300 7.386 5.876 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.801 9.066 5.880 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.507 9.340 8.205 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.821 7.623 8.363 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.820 8.845 7.952 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.490 7.799 6.656 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.186 9.462 6.502 1.00 23.92 H new ATOM 777 N GLN A 49 0.727 8.454 6.421 1.00 8.89 N ATOM 778 CA GLN A 49 -0.097 7.882 5.323 1.00 7.18 C ATOM 779 C GLN A 49 0.629 8.112 3.994 1.00 8.23 C ATOM 780 O GLN A 49 1.083 9.218 3.708 1.00 9.70 O ATOM 781 CB GLN A 49 -1.531 8.589 5.235 1.00 11.67 C ATOM 782 CG GLN A 49 -2.317 8.214 3.937 1.00 15.82 C ATOM 783 CD GLN A 49 -3.760 8.672 4.035 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.527 8.236 4.872 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.094 9.624 3.133 1.00 20.67 N ATOM 0 H GLN A 49 0.756 9.473 6.442 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.241 6.820 5.523 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.123 8.308 6.106 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.400 9.670 5.274 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.841 8.675 3.071 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.282 7.136 3.783 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.404 9.949 2.455 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.035 10.017 3.131 1.00 20.67 H new ATOM 794 N LEU A 50 0.779 7.116 3.115 1.00 6.51 N ATOM 795 CA LEU A 50 1.654 7.192 2.007 1.00 7.41 C ATOM 796 C LEU A 50 0.966 7.896 0.846 1.00 8.27 C ATOM 797 O LEU A 50 -0.225 7.702 0.580 1.00 8.34 O ATOM 798 CB LEU A 50 2.205 5.808 1.612 1.00 7.13 C ATOM 799 CG LEU A 50 2.546 4.831 2.751 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.116 3.557 2.130 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.628 5.464 3.654 1.00 9.11 C ATOM 0 H LEU A 50 0.274 6.232 3.180 1.00 6.51 H new ATOM 0 HA LEU A 50 2.521 7.787 2.293 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.473 5.327 0.963 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.106 5.961 1.018 1.00 7.13 H new ATOM 0 HG LEU A 50 1.655 4.611 3.339 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.366 2.848 2.919 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.375 3.114 1.465 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.014 3.799 1.562 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.874 4.777 4.463 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.522 5.665 3.064 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.252 6.398 4.073 1.00 9.11 H new ATOM 813 N GLU A 51 1.691 8.814 0.200 1.00 9.43 N ATOM 814 CA GLU A 51 1.193 9.616 -0.898 1.00 11.90 C ATOM 815 C GLU A 51 1.587 9.028 -2.252 1.00 11.49 C ATOM 816 O GLU A 51 2.696 8.581 -2.389 1.00 9.88 O ATOM 817 CB GLU A 51 1.686 11.060 -0.810 1.00 16.56 C ATOM 818 CG GLU A 51 1.131 11.771 0.480 1.00 26.06 C ATOM 819 CD GLU A 51 1.461 13.264 0.548 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.888 13.883 -0.471 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.206 13.807 1.644 1.00 33.44 O ATOM 0 H GLU A 51 2.662 9.017 0.439 1.00 9.43 H new ATOM 0 HA GLU A 51 0.106 9.609 -0.815 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.776 11.075 -0.797 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.370 11.610 -1.696 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.049 11.645 0.517 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.540 11.277 1.361 1.00 26.06 H new ATOM 828 N ASP A 52 0.659 9.073 -3.272 1.00 12.71 N ATOM 829 CA ASP A 52 0.583 8.351 -4.476 1.00 16.56 C ATOM 830 C ASP A 52 1.785 8.586 -5.340 1.00 15.83 C ATOM 831 O ASP A 52 2.270 7.689 -5.953 1.00 17.21 O ATOM 832 CB ASP A 52 -0.739 8.786 -5.181 1.00 21.05 C ATOM 833 CG ASP A 52 -1.977 8.515 -4.357 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.213 9.049 -3.243 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.886 7.770 -4.869 1.00 28.37 O ATOM 0 H ASP A 52 -0.128 9.718 -3.201 1.00 12.71 H new ATOM 0 HA ASP A 52 0.573 7.279 -4.282 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.688 9.851 -5.407 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.824 8.262 -6.133 1.00 21.05 H new ATOM 840 N GLY A 53 2.315 9.792 -5.404 1.00 15.00 N ATOM 841 CA GLY A 53 3.313 10.118 -6.480 1.00 11.77 C ATOM 842 C GLY A 53 4.733 9.776 -6.117 1.00 11.10 C ATOM 843 O GLY A 53 5.647 10.025 -6.871 1.00 11.25 O ATOM 0 H GLY A 53 2.101 10.557 -4.764 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.041 9.581 -7.389 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.253 11.182 -6.708 1.00 11.77 H new ATOM 847 N ARG A 54 4.954 9.265 -4.879 1.00 8.53 N ATOM 848 CA ARG A 54 6.229 9.004 -4.294 1.00 9.05 C ATOM 849 C ARG A 54 6.479 7.439 -4.233 1.00 8.96 C ATOM 850 O ARG A 54 5.593 6.636 -4.489 1.00 11.60 O ATOM 851 CB ARG A 54 6.391 9.616 -2.900 1.00 7.97 C ATOM 852 CG ARG A 54 5.634 10.904 -2.691 1.00 9.62 C ATOM 853 CD ARG A 54 6.148 11.839 -1.530 1.00 12.20 C ATOM 854 NE ARG A 54 5.181 12.968 -1.426 1.00 18.23 N ATOM 855 CZ ARG A 54 5.320 13.919 -0.445 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.413 13.966 0.323 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.302 14.790 -0.234 1.00 23.38 N ATOM 0 H ARG A 54 4.185 9.022 -4.255 1.00 8.53 H new ATOM 0 HA ARG A 54 6.974 9.482 -4.931 1.00 9.05 H new ATOM 0 HB2 ARG A 54 6.060 8.890 -2.157 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.450 9.798 -2.718 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.659 11.470 -3.622 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.590 10.659 -2.495 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.205 11.291 -0.589 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.151 12.208 -1.746 1.00 12.20 H new ATOM 0 HE ARG A 54 4.409 13.035 -2.089 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.162 13.288 0.186 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.498 14.680 1.046 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.455 14.731 -0.799 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.384 15.504 0.489 1.00 23.38 H new ATOM 871 N THR A 55 7.686 7.012 -3.892 1.00 9.05 N ATOM 872 CA THR A 55 8.112 5.651 -4.128 1.00 9.03 C ATOM 873 C THR A 55 8.279 4.921 -2.878 1.00 8.15 C ATOM 874 O THR A 55 8.532 5.534 -1.867 1.00 5.91 O ATOM 875 CB THR A 55 9.419 5.491 -4.931 1.00 11.15 C ATOM 876 OG1 THR A 55 10.590 6.059 -4.261 1.00 11.95 O ATOM 877 CG2 THR A 55 9.244 6.067 -6.351 1.00 11.71 C ATOM 0 H THR A 55 8.390 7.600 -3.446 1.00 9.05 H new ATOM 0 HA THR A 55 7.303 5.243 -4.734 1.00 9.03 H new ATOM 0 HB THR A 55 9.618 4.422 -5.002 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.451 7.018 -4.117 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.173 5.949 -6.909 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.443 5.535 -6.863 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.992 7.126 -6.286 1.00 11.71 H new ATOM 885 N LEU A 56 8.370 3.567 -2.894 1.00 6.91 N ATOM 886 CA LEU A 56 8.746 2.669 -1.774 1.00 8.29 C ATOM 887 C LEU A 56 10.180 3.068 -1.315 1.00 8.05 C ATOM 888 O LEU A 56 10.398 2.903 -0.109 1.00 10.17 O ATOM 889 CB LEU A 56 8.629 1.197 -2.194 1.00 6.60 C ATOM 890 CG LEU A 56 7.176 0.682 -2.457 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.155 -0.690 -3.158 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.328 0.652 -1.210 1.00 8.64 C ATOM 0 H LEU A 56 8.170 3.040 -3.744 1.00 6.91 H new ATOM 0 HA LEU A 56 8.066 2.781 -0.930 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.217 1.048 -3.100 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.079 0.579 -1.417 1.00 6.60 H new ATOM 0 HG LEU A 56 6.733 1.411 -3.135 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.123 -1.002 -3.317 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.664 -0.615 -4.119 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.664 -1.425 -2.534 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.331 0.286 -1.456 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.786 -0.009 -0.474 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.253 1.658 -0.797 1.00 8.64 H new ATOM 904 N SER A 57 11.164 3.508 -2.161 1.00 8.92 N ATOM 905 CA SER A 57 12.417 4.039 -1.662 1.00 9.00 C ATOM 906 C SER A 57 12.357 5.308 -0.853 1.00 9.44 C ATOM 907 O SER A 57 13.190 5.507 -0.004 1.00 10.91 O ATOM 908 CB SER A 57 13.439 4.057 -2.875 1.00 10.32 C ATOM 909 OG SER A 57 14.755 4.536 -2.426 1.00 13.59 O ATOM 0 H SER A 57 11.088 3.494 -3.178 1.00 8.92 H new ATOM 0 HA SER A 57 12.773 3.371 -0.878 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.533 3.056 -3.295 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.061 4.702 -3.668 1.00 10.32 H new ATOM 0 HG SER A 57 15.377 4.541 -3.183 1.00 13.59 H new ATOM 915 N ASP A 58 11.370 6.245 -1.131 1.00 9.11 N ATOM 916 CA ASP A 58 11.152 7.534 -0.355 1.00 7.91 C ATOM 917 C ASP A 58 10.767 7.295 1.025 1.00 9.12 C ATOM 918 O ASP A 58 11.163 8.055 1.869 1.00 8.61 O ATOM 919 CB ASP A 58 10.050 8.368 -1.021 1.00 8.41 C ATOM 920 CG ASP A 58 10.489 8.781 -2.423 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.532 9.494 -2.491 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.877 8.403 -3.451 1.00 11.70 O ATOM 0 H ASP A 58 10.707 6.126 -1.897 1.00 9.11 H new ATOM 0 HA ASP A 58 12.104 8.065 -0.361 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.127 7.791 -1.074 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.838 9.253 -0.421 1.00 8.41 H new ATOM 927 N TYR A 59 9.980 6.270 1.273 1.00 7.97 N ATOM 928 CA TYR A 59 9.395 6.034 2.648 1.00 8.45 C ATOM 929 C TYR A 59 10.196 4.982 3.330 1.00 10.98 C ATOM 930 O TYR A 59 9.840 4.550 4.412 1.00 12.95 O ATOM 931 CB TYR A 59 7.981 5.399 2.549 1.00 7.94 C ATOM 932 CG TYR A 59 6.984 6.439 2.010 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.646 7.517 2.842 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.523 6.467 0.674 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.837 8.582 2.431 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.650 7.470 0.236 1.00 6.52 C ATOM 937 CZ TYR A 59 5.357 8.553 1.118 1.00 6.76 C ATOM 938 OH TYR A 59 4.537 9.644 0.689 1.00 7.63 O ATOM 0 H TYR A 59 9.712 5.576 0.576 1.00 7.97 H new ATOM 0 HA TYR A 59 9.380 6.995 3.163 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.007 4.530 1.891 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.660 5.047 3.529 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.030 7.525 3.851 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.849 5.704 -0.018 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.593 9.393 3.101 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.208 7.425 -0.748 1.00 6.52 H new ATOM 0 HH TYR A 59 4.454 9.626 -0.287 1.00 7.63 H new ATOM 948 N ASN A 60 11.271 4.575 2.758 1.00 12.38 N ATOM 949 CA ASN A 60 12.152 3.449 3.214 1.00 13.94 C ATOM 950 C ASN A 60 11.445 2.159 3.535 1.00 14.16 C ATOM 951 O ASN A 60 11.550 1.609 4.639 1.00 14.26 O ATOM 952 CB ASN A 60 13.145 3.872 4.288 1.00 19.23 C ATOM 953 CG ASN A 60 14.033 5.008 3.822 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.814 6.170 4.236 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.107 4.692 3.156 1.00 24.09 N ATOM 0 H ASN A 60 11.620 5.014 1.906 1.00 12.38 H new ATOM 0 HA ASN A 60 12.736 3.202 2.327 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.603 4.179 5.183 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.763 3.019 4.567 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.809 5.403 2.953 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.246 3.733 2.837 1.00 24.09 H new ATOM 962 N ILE A 61 10.690 1.683 2.491 1.00 11.08 N ATOM 963 CA ILE A 61 10.150 0.372 2.557 1.00 11.78 C ATOM 964 C ILE A 61 11.140 -0.590 1.942 1.00 13.74 C ATOM 965 O ILE A 61 11.423 -0.498 0.721 1.00 14.60 O ATOM 966 CB ILE A 61 8.739 0.372 1.918 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.807 1.302 2.688 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.226 -1.073 1.952 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.553 1.804 1.945 1.00 11.42 C ATOM 0 H ILE A 61 10.473 2.203 1.641 1.00 11.08 H new ATOM 0 HA ILE A 61 10.002 0.032 3.582 1.00 11.78 H new ATOM 0 HB ILE A 61 8.777 0.735 0.891 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.482 0.785 3.591 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.383 2.171 3.007 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.231 -1.116 1.509 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.903 -1.713 1.386 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.179 -1.418 2.985 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.977 2.455 2.602 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.854 2.360 1.057 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.940 0.953 1.650 1.00 11.42 H new ATOM 981 N GLN A 62 11.702 -1.507 2.761 1.00 13.97 N ATOM 982 CA GLN A 62 12.616 -2.544 2.359 1.00 15.52 C ATOM 983 C GLN A 62 11.775 -3.795 2.100 1.00 13.94 C ATOM 984 O GLN A 62 10.630 -3.804 2.578 1.00 12.15 O ATOM 985 CB GLN A 62 13.643 -2.783 3.456 1.00 19.53 C ATOM 986 CG GLN A 62 14.853 -3.670 3.071 1.00 26.38 C ATOM 987 CD GLN A 62 16.012 -3.785 4.115 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.733 -3.876 5.334 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.265 -3.881 3.638 1.00 32.71 N ATOM 0 H GLN A 62 11.507 -1.526 3.762 1.00 13.97 H new ATOM 0 HA GLN A 62 13.168 -2.269 1.460 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.019 -1.816 3.792 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.138 -3.241 4.306 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.484 -4.674 2.863 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.272 -3.286 2.141 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.437 -3.800 2.636 1.00 32.71 H new ATOM 0 HE22 GLN A 62 18.044 -4.035 4.278 1.00 32.71 H new ATOM 998 N LYS A 63 12.342 -4.787 1.402 1.00 11.73 N ATOM 999 CA LYS A 63 11.895 -6.168 1.337 1.00 11.97 C ATOM 1000 C LYS A 63 11.336 -6.680 2.689 1.00 10.41 C ATOM 1001 O LYS A 63 11.842 -6.295 3.740 1.00 9.59 O ATOM 1002 CB LYS A 63 13.019 -7.116 0.793 1.00 13.73 C ATOM 1003 CG LYS A 63 14.351 -7.186 1.575 1.00 16.98 C ATOM 1004 CD LYS A 63 15.090 -8.505 1.304 1.00 20.19 C ATOM 1005 CE LYS A 63 16.260 -8.839 2.227 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.780 -9.196 3.516 1.00 25.97 N ATOM 0 H LYS A 63 13.175 -4.628 0.836 1.00 11.73 H new ATOM 0 HA LYS A 63 11.068 -6.187 0.627 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.609 -8.125 0.741 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.247 -6.812 -0.228 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.986 -6.346 1.292 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.154 -7.090 2.643 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.367 -9.318 1.364 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.461 -8.483 0.279 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.842 -9.660 1.807 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.928 -7.981 2.304 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.585 -9.405 4.141 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.230 -8.407 3.912 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.174 -10.037 3.440 1.00 25.97 H new ATOM 1020 N GLU A 64 10.367 -7.587 2.757 1.00 10.04 N ATOM 1021 CA GLU A 64 9.776 -8.316 3.930 1.00 10.94 C ATOM 1022 C GLU A 64 9.050 -7.423 4.966 1.00 9.74 C ATOM 1023 O GLU A 64 8.452 -7.897 5.905 1.00 9.42 O ATOM 1024 CB GLU A 64 10.878 -9.232 4.512 1.00 18.31 C ATOM 1025 CG GLU A 64 11.560 -10.212 3.546 1.00 24.16 C ATOM 1026 CD GLU A 64 12.835 -10.767 4.125 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.182 -10.764 5.314 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.737 -11.175 3.305 1.00 32.61 O ATOM 0 H GLU A 64 9.904 -7.882 1.897 1.00 10.04 H new ATOM 0 HA GLU A 64 8.944 -8.930 3.585 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.649 -8.597 4.949 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.441 -9.810 5.327 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.878 -11.031 3.316 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.777 -9.705 2.606 1.00 24.16 H new ATOM 1035 N SER A 65 9.001 -6.103 4.756 1.00 6.85 N ATOM 1036 CA SER A 65 8.207 -5.096 5.485 1.00 6.90 C ATOM 1037 C SER A 65 6.694 -5.288 5.491 1.00 4.72 C ATOM 1038 O SER A 65 6.052 -5.705 4.507 1.00 3.91 O ATOM 1039 CB SER A 65 8.435 -3.692 4.891 1.00 7.28 C ATOM 1040 OG SER A 65 9.815 -3.387 4.987 1.00 10.56 O ATOM 0 H SER A 65 9.556 -5.673 4.016 1.00 6.85 H new ATOM 0 HA SER A 65 8.564 -5.215 6.508 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.111 -3.663 3.851 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.844 -2.951 5.430 1.00 7.28 H new ATOM 0 HG SER A 65 10.154 -3.123 4.106 1.00 10.56 H new ATOM 1046 N THR A 66 6.042 -4.957 6.625 1.00 4.48 N ATOM 1047 CA THR A 66 4.691 -5.133 6.912 1.00 3.80 C ATOM 1048 C THR A 66 3.998 -3.790 6.611 1.00 4.60 C ATOM 1049 O THR A 66 4.276 -2.791 7.201 1.00 5.33 O ATOM 1050 CB THR A 66 4.328 -5.382 8.379 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.153 -6.366 8.927 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.933 -5.926 8.452 1.00 3.40 C ATOM 0 H THR A 66 6.537 -4.523 7.404 1.00 4.48 H new ATOM 0 HA THR A 66 4.395 -6.006 6.331 1.00 3.80 H new ATOM 0 HB THR A 66 4.435 -4.440 8.917 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.909 -6.512 9.865 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.667 -6.106 9.494 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.239 -5.206 8.019 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.878 -6.862 7.896 1.00 3.40 H new ATOM 1060 N LEU A 67 3.196 -3.714 5.641 1.00 4.17 N ATOM 1061 CA LEU A 67 2.392 -2.577 5.235 1.00 3.85 C ATOM 1062 C LEU A 67 1.018 -2.781 5.780 1.00 3.80 C ATOM 1063 O LEU A 67 0.368 -3.821 5.725 1.00 5.54 O ATOM 1064 CB LEU A 67 2.304 -2.423 3.660 1.00 7.18 C ATOM 1065 CG LEU A 67 3.619 -2.026 2.846 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.216 -1.555 1.502 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.486 -0.969 3.588 1.00 11.66 C ATOM 0 H LEU A 67 3.047 -4.514 5.026 1.00 4.17 H new ATOM 0 HA LEU A 67 2.857 -1.669 5.619 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.940 -3.368 3.257 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.544 -1.671 3.445 1.00 7.18 H new ATOM 0 HG LEU A 67 4.253 -2.908 2.753 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.103 -1.279 0.932 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.683 -2.351 0.982 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.564 -0.687 1.601 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.367 -0.736 2.990 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.901 -0.062 3.742 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.798 -1.367 4.553 1.00 11.66 H new ATOM 1079 N HIS A 68 0.425 -1.811 6.373 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.021 -1.818 6.715 1.00 4.17 C ATOM 1081 C HIS A 68 -1.971 -1.228 5.620 1.00 5.32 C ATOM 1082 O HIS A 68 -1.596 -0.197 5.054 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.407 -1.082 8.058 1.00 5.57 C ATOM 1084 CG HIS A 68 -2.671 -1.493 8.715 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -3.257 -2.732 8.634 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -3.389 -0.847 9.655 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -4.291 -2.744 9.544 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -4.419 -1.605 10.138 1.00 16.30 N ATOM 0 H HIS A 68 0.905 -0.957 6.656 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.175 -2.892 6.816 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.594 -1.227 8.769 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -1.464 -0.013 7.853 1.00 5.57 H new ATOM 0 HD1 HIS A 68 -2.980 -3.497 8.018 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -3.175 0.157 9.989 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -4.918 -3.602 9.737 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.154 -1.747 5.360 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.165 -1.229 4.409 1.00 3.97 C ATOM 1098 C LEU A 69 -5.432 -0.999 5.139 1.00 5.07 C ATOM 1099 O LEU A 69 -5.969 -1.892 5.788 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.323 -2.236 3.240 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.509 -1.998 2.232 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.294 -0.688 1.442 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.555 -3.219 1.248 1.00 9.96 C ATOM 0 H LEU A 69 -3.472 -2.596 5.827 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.854 -0.277 3.979 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.393 -2.240 2.671 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.439 -3.232 3.667 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.450 -1.909 2.775 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.123 -0.540 0.750 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.246 0.151 2.136 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.361 -0.750 0.882 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.369 -3.082 0.536 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.610 -3.288 0.710 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.718 -4.136 1.814 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.960 0.234 5.064 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.262 0.502 5.602 1.00 6.26 C ATOM 1117 C VAL A 70 -8.163 1.010 4.500 1.00 9.22 C ATOM 1118 O VAL A 70 -7.760 1.890 3.713 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.320 1.415 6.828 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.442 0.729 7.868 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.832 2.842 6.530 1.00 8.54 C ATOM 0 H VAL A 70 -5.497 1.037 4.638 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.613 -0.454 5.990 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.346 1.546 7.173 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.430 1.322 8.782 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.841 -0.262 8.084 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.427 0.636 7.482 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.896 3.445 7.436 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.798 2.809 6.188 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.456 3.286 5.755 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.360 0.513 4.399 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.225 0.814 3.292 1.00 16.06 C ATOM 1133 C LEU A 71 -11.249 1.820 3.681 1.00 18.09 C ATOM 1134 O LEU A 71 -11.835 1.756 4.738 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.894 -0.414 2.730 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.875 -1.477 2.209 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.664 -2.583 1.517 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.823 -0.969 1.197 1.00 19.57 C ATOM 0 H LEU A 71 -9.769 -0.119 5.088 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.593 1.229 2.507 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.520 -0.865 3.500 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.554 -0.121 1.914 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.319 -1.799 3.089 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.976 -3.341 1.142 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.353 -3.038 2.228 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.228 -2.162 0.685 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.171 -1.792 0.906 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.327 -0.576 0.314 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.228 -0.180 1.656 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.562 2.755 2.774 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.573 3.793 3.103 1.00 25.83 C ATOM 1152 C ARG A 72 -13.958 3.330 2.800 1.00 27.74 C ATOM 1153 O ARG A 72 -14.930 4.093 3.021 1.00 30.65 O ATOM 1154 CB ARG A 72 -12.338 5.047 2.260 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.886 5.698 2.427 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.462 6.498 1.236 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.166 7.810 1.258 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.758 8.831 0.487 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.608 8.902 -0.178 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.489 9.932 0.524 1.00 35.02 N ATOM 0 H ARG A 72 -11.155 2.823 1.841 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.470 3.999 4.168 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -12.491 4.797 1.210 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -13.089 5.792 2.523 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.881 6.339 3.309 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.158 4.907 2.604 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.383 6.650 1.249 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.697 5.960 0.318 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.973 7.935 1.870 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.941 8.132 -0.128 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.393 9.727 -0.738 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.317 9.975 1.118 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.225 10.739 -0.042 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.108 2.167 2.263 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.362 1.627 1.655 1.00 30.76 C ATOM 1176 C LEU A 73 -16.608 1.630 2.522 1.00 32.18 C ATOM 1177 O LEU A 73 -17.743 1.846 2.054 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.094 0.225 1.105 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.301 -0.519 0.407 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.920 0.368 -0.680 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.799 -1.838 -0.197 1.00 29.11 C ATOM 0 H LEU A 73 -13.338 1.499 2.214 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.609 2.335 0.864 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.278 0.294 0.385 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -14.742 -0.399 1.927 1.00 30.53 H new ATOM 0 HG LEU A 73 -17.072 -0.732 1.148 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.750 -0.159 -1.151 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.285 1.292 -0.232 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.166 0.602 -1.431 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.628 -2.356 -0.680 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.023 -1.629 -0.933 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.389 -2.467 0.593 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.438 1.425 3.850 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.599 1.343 4.793 1.00 35.33 C ATOM 1195 C ARG A 74 -17.553 2.495 5.728 1.00 36.22 C ATOM 1196 O ARG A 74 -18.359 2.595 6.667 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.552 0.011 5.644 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.452 -1.303 4.762 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.560 -1.454 3.744 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.454 -2.752 3.021 1.00 41.13 N ATOM 1201 CZ ARG A 74 -19.296 -3.159 2.020 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -19.984 -2.318 1.263 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -19.274 -4.448 1.645 1.00 41.93 N ATOM 0 H ARG A 74 -15.527 1.314 4.295 1.00 33.82 H new ATOM 0 HA ARG A 74 -18.515 1.356 4.203 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.697 0.051 6.319 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.446 -0.045 6.265 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.494 -1.306 4.242 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.459 -2.171 5.421 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.527 -1.391 4.243 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.515 -0.632 3.030 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.700 -3.384 3.291 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -19.901 -1.312 1.412 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -20.597 -2.676 0.531 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.639 -5.102 2.103 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -19.892 -4.774 0.902 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.552 3.361 5.528 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.308 4.480 6.478 1.00 36.07 C ATOM 1219 C GLY A 75 -14.926 4.949 6.272 1.00 36.16 C ATOM 1220 O GLY A 75 -13.956 4.150 6.276 1.00 36.26 O ATOM 0 H GLY A 75 -15.906 3.321 4.740 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.017 5.290 6.305 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -16.450 4.147 7.506 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.722 6.260 6.071 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.441 6.909 6.045 1.00 36.19 C ATOM 1226 C GLY A 76 -13.454 8.344 5.612 1.00 36.20 C ATOM 1227 O GLY A 76 -12.364 8.957 5.504 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.594 8.790 5.383 1.00 0.00 O ATOM 0 H GLY A 76 -15.493 6.909 5.917 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.004 6.852 7.042 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.784 6.352 5.377 1.00 36.19 H new TER 1232 GLY A 76