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 Set 1.1: A 55 THR OG1 : rot 133:sc= 0.781 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.746 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.212 K(o=0.21,f=-7!) USER MOD Set 3.1: A 6 LYS NZ :NH3+ -174:sc= 0.299 (180deg=-0.0774) USER MOD Set 3.2: A 12 THR OG1 : rot 179:sc= 0.274 USER MOD Single : A 1 MET CE :methyl -161:sc=-0.00106 (180deg=-0.00556) USER MOD Single : A 1 MET N :NH3+ 163:sc= 1.25 (180deg=1.16) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.00331 USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 1.1 (180deg=1.06) USER MOD Single : A 14 THR OG1 : rot -95:sc= 0.577 USER MOD Single : A 20 SER OG : rot -35:sc= 0.0325 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= 2.46 (180deg=2) USER MOD Single : A 29 LYS NZ :NH3+ -109:sc= 0.106 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.2) USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= -0.0957 (180deg=-0.394) USER MOD Single : A 40 GLN : amide:sc= 0.37 K(o=0.37,f=-2!) USER MOD Single : A 41 GLN : amide:sc= 0.31 K(o=0.31,f=-4.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.721 K(o=-0.72,f=-0.18) USER MOD Single : A 59 TYR OH : rot -73:sc= 0.171 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) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 80:sc= 1.19 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.904 1.021 -3.088 1.00 9.67 N ATOM 2 CA MET A 1 -12.935 1.348 -1.645 1.00 10.38 C ATOM 3 C MET A 1 -11.793 2.263 -1.364 1.00 9.62 C ATOM 4 O MET A 1 -10.927 2.374 -2.230 1.00 9.62 O ATOM 5 CB MET A 1 -12.900 0.147 -0.684 1.00 13.77 C ATOM 6 CG MET A 1 -11.860 -0.894 -1.104 1.00 16.29 C ATOM 7 SD MET A 1 -11.873 -2.213 0.147 1.00 17.17 S ATOM 8 CE MET A 1 -10.089 -2.509 -0.015 1.00 16.11 C ATOM 0 H1 MET A 1 -13.489 0.180 -3.266 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.276 1.824 -3.634 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.924 0.829 -3.379 1.00 9.67 H new ATOM 0 HA MET A 1 -13.903 1.811 -1.452 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.677 0.496 0.324 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.885 -0.318 -0.649 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.097 -1.297 -2.089 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.871 -0.441 -1.174 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.845 -3.492 0.387 1.00 16.11 H new ATOM 0 HE2 MET A 1 -9.807 -2.467 -1.067 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.542 -1.745 0.538 1.00 16.11 H new ATOM 20 N GLN A 2 -11.705 2.939 -0.205 1.00 9.27 N ATOM 21 CA GLN A 2 -10.651 3.880 0.014 1.00 9.07 C ATOM 22 C GLN A 2 -9.805 3.264 1.075 1.00 8.72 C ATOM 23 O GLN A 2 -10.361 2.704 2.018 1.00 8.22 O ATOM 24 CB GLN A 2 -11.239 5.226 0.470 1.00 14.46 C ATOM 25 CG GLN A 2 -11.487 5.381 1.972 1.00 17.01 C ATOM 26 CD GLN A 2 -12.398 6.510 2.432 1.00 20.10 C ATOM 27 OE1 GLN A 2 -12.039 7.663 2.666 1.00 21.89 O ATOM 28 NE2 GLN A 2 -13.708 6.168 2.302 1.00 19.49 N ATOM 0 H GLN A 2 -12.356 2.836 0.573 1.00 9.27 H new ATOM 0 HA GLN A 2 -10.071 4.086 -0.885 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.564 6.020 0.150 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -12.184 5.381 -0.051 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -11.904 4.444 2.340 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.520 5.512 2.458 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -13.966 5.200 2.108 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -14.433 6.879 2.399 1.00 19.49 H new ATOM 37 N ILE A 3 -8.468 3.374 0.988 1.00 5.87 N ATOM 38 CA ILE A 3 -7.597 3.044 2.074 1.00 5.07 C ATOM 39 C ILE A 3 -6.645 4.155 2.354 1.00 4.01 C ATOM 40 O ILE A 3 -6.217 4.915 1.487 1.00 4.61 O ATOM 41 CB ILE A 3 -6.915 1.739 1.787 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.951 1.793 0.590 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.979 0.628 1.749 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.076 0.540 0.569 1.00 10.83 C ATOM 0 H ILE A 3 -7.983 3.697 0.151 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.178 2.916 2.987 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.227 1.497 2.597 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.515 1.868 -0.339 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.325 2.683 0.656 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.499 -0.328 1.541 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.487 0.577 2.712 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.706 0.847 0.967 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.396 0.585 -0.282 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.499 0.483 1.492 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.708 -0.344 0.481 1.00 10.83 H new ATOM 56 N PHE A 4 -6.155 4.234 3.604 1.00 4.55 N ATOM 57 CA PHE A 4 -5.337 5.285 4.125 1.00 4.68 C ATOM 58 C PHE A 4 -3.968 4.786 4.436 1.00 5.30 C ATOM 59 O PHE A 4 -3.765 4.036 5.390 1.00 5.58 O ATOM 60 CB PHE A 4 -5.919 5.940 5.389 1.00 4.83 C ATOM 61 CG PHE A 4 -7.298 6.411 5.078 1.00 7.97 C ATOM 62 CD1 PHE A 4 -7.575 7.470 4.245 1.00 8.34 C ATOM 63 CD2 PHE A 4 -8.275 5.787 5.816 1.00 6.69 C ATOM 64 CE1 PHE A 4 -8.859 7.963 4.221 1.00 10.61 C ATOM 65 CE2 PHE A 4 -9.563 6.261 5.728 1.00 9.10 C ATOM 66 CZ PHE A 4 -9.859 7.343 4.932 1.00 8.90 C ATOM 0 H PHE A 4 -6.344 3.512 4.299 1.00 4.55 H new ATOM 0 HA PHE A 4 -5.300 6.042 3.342 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.938 5.226 6.212 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -5.295 6.775 5.706 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -6.804 7.903 3.625 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -8.037 4.945 6.449 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -9.083 8.844 3.639 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -10.350 5.779 6.289 1.00 9.10 H new ATOM 0 HZ PHE A 4 -10.875 7.705 4.866 1.00 8.90 H new ATOM 76 N VAL A 5 -2.954 5.163 3.637 1.00 4.44 N ATOM 77 CA VAL A 5 -1.586 4.794 3.831 1.00 3.87 C ATOM 78 C VAL A 5 -0.839 5.935 4.432 1.00 4.93 C ATOM 79 O VAL A 5 -0.567 6.922 3.750 1.00 6.84 O ATOM 80 CB VAL A 5 -0.911 4.417 2.545 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.455 3.798 2.887 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.850 3.491 1.753 1.00 9.13 C ATOM 0 H VAL A 5 -3.095 5.753 2.817 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.580 3.928 4.492 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.715 5.275 1.902 1.00 2.99 H new ATOM 0 HG11 VAL A 5 0.967 3.515 1.967 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.059 4.526 3.429 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.309 2.914 3.508 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.374 3.207 0.814 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -2.058 2.596 2.339 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.784 4.013 1.543 1.00 9.13 H new ATOM 92 N LYS A 6 -0.521 5.800 5.732 1.00 6.04 N ATOM 93 CA LYS A 6 0.199 6.763 6.506 1.00 6.12 C ATOM 94 C LYS A 6 1.681 6.614 6.497 1.00 6.57 C ATOM 95 O LYS A 6 2.201 5.551 6.832 1.00 5.76 O ATOM 96 CB LYS A 6 -0.296 6.652 7.958 1.00 7.45 C ATOM 97 CG LYS A 6 -1.801 6.895 8.079 1.00 11.12 C ATOM 98 CD LYS A 6 -2.345 6.873 9.509 1.00 14.54 C ATOM 99 CE LYS A 6 -3.603 7.725 9.684 1.00 18.84 C ATOM 100 NZ LYS A 6 -3.254 9.163 9.676 1.00 20.55 N ATOM 0 H LYS A 6 -0.780 4.974 6.272 1.00 6.04 H new ATOM 0 HA LYS A 6 0.004 7.734 6.050 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.058 5.662 8.346 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.237 7.373 8.577 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.035 7.861 7.632 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.324 6.138 7.495 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.568 5.844 9.791 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.573 7.230 10.191 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -4.310 7.511 8.882 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -4.097 7.469 10.621 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -4.100 9.727 9.897 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.520 9.346 10.390 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.897 9.428 8.736 1.00 20.55 H new ATOM 114 N THR A 7 2.454 7.676 6.209 1.00 7.41 N ATOM 115 CA THR A 7 3.876 7.665 6.359 1.00 7.48 C ATOM 116 C THR A 7 4.253 7.846 7.789 1.00 8.75 C ATOM 117 O THR A 7 3.439 8.106 8.675 1.00 8.58 O ATOM 118 CB THR A 7 4.548 8.667 5.468 1.00 9.61 C ATOM 119 OG1 THR A 7 4.230 9.989 5.878 1.00 11.78 O ATOM 120 CG2 THR A 7 3.923 8.475 4.076 1.00 9.17 C ATOM 0 H THR A 7 2.083 8.562 5.864 1.00 7.41 H new ATOM 0 HA THR A 7 4.236 6.687 6.039 1.00 7.48 H new ATOM 0 HB THR A 7 5.629 8.529 5.490 1.00 9.61 H new ATOM 0 HG1 THR A 7 4.677 10.631 5.288 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.372 9.179 3.375 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.105 7.456 3.733 1.00 9.17 H new ATOM 0 HG23 THR A 7 2.849 8.653 4.132 1.00 9.17 H new ATOM 128 N LEU A 8 5.498 7.562 8.212 1.00 9.84 N ATOM 129 CA LEU A 8 5.965 7.547 9.563 1.00 14.15 C ATOM 130 C LEU A 8 6.197 8.933 10.059 1.00 17.37 C ATOM 131 O LEU A 8 6.358 9.078 11.269 1.00 17.01 O ATOM 132 CB LEU A 8 7.210 6.657 9.716 1.00 16.63 C ATOM 133 CG LEU A 8 7.085 5.200 9.242 1.00 18.88 C ATOM 134 CD1 LEU A 8 8.439 4.497 9.438 1.00 18.59 C ATOM 135 CD2 LEU A 8 6.078 4.383 10.068 1.00 19.31 C ATOM 0 H LEU A 8 6.238 7.323 7.552 1.00 9.84 H new ATOM 0 HA LEU A 8 5.188 7.106 10.187 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.029 7.123 9.169 1.00 16.63 H new ATOM 0 HB3 LEU A 8 7.494 6.648 10.768 1.00 16.63 H new ATOM 0 HG LEU A 8 6.758 5.243 8.203 1.00 18.88 H new ATOM 0 HD11 LEU A 8 8.363 3.462 9.105 1.00 18.59 H new ATOM 0 HD12 LEU A 8 9.203 5.011 8.855 1.00 18.59 H new ATOM 0 HD13 LEU A 8 8.711 4.520 10.493 1.00 18.59 H new ATOM 0 HD21 LEU A 8 6.035 3.364 9.685 1.00 19.31 H new ATOM 0 HD22 LEU A 8 6.393 4.365 11.111 1.00 19.31 H new ATOM 0 HD23 LEU A 8 5.091 4.840 9.994 1.00 19.31 H new ATOM 147 N THR A 9 6.403 9.895 9.141 1.00 18.33 N ATOM 148 CA THR A 9 6.558 11.254 9.555 1.00 19.24 C ATOM 149 C THR A 9 5.212 11.891 9.508 1.00 19.48 C ATOM 150 O THR A 9 4.628 12.232 10.536 1.00 23.14 O ATOM 151 CB THR A 9 7.512 12.091 8.755 1.00 18.97 C ATOM 152 OG1 THR A 9 7.421 11.755 7.378 1.00 20.24 O ATOM 153 CG2 THR A 9 8.920 11.669 9.207 1.00 19.70 C ATOM 0 H THR A 9 6.461 9.738 8.135 1.00 18.33 H new ATOM 0 HA THR A 9 6.997 11.214 10.552 1.00 19.24 H new ATOM 0 HB THR A 9 7.298 13.150 8.896 1.00 18.97 H new ATOM 0 HG1 THR A 9 8.046 12.308 6.864 1.00 20.24 H new ATOM 0 HG21 THR A 9 9.666 12.245 8.659 1.00 19.70 H new ATOM 0 HG22 THR A 9 9.030 11.856 10.275 1.00 19.70 H new ATOM 0 HG23 THR A 9 9.063 10.607 9.008 1.00 19.70 H new ATOM 161 N GLY A 10 4.634 12.076 8.308 1.00 19.43 N ATOM 162 CA GLY A 10 3.355 12.714 8.275 1.00 18.74 C ATOM 163 C GLY A 10 2.669 13.017 6.987 1.00 17.62 C ATOM 164 O GLY A 10 2.774 14.185 6.615 1.00 19.74 O ATOM 0 H GLY A 10 5.025 11.802 7.407 1.00 19.43 H new ATOM 0 HA2 GLY A 10 2.675 12.092 8.857 1.00 18.74 H new ATOM 0 HA3 GLY A 10 3.458 13.659 8.809 1.00 18.74 H new ATOM 168 N LYS A 11 2.048 12.059 6.277 1.00 13.56 N ATOM 169 CA LYS A 11 1.214 12.206 5.125 1.00 11.91 C ATOM 170 C LYS A 11 0.350 10.993 5.068 1.00 10.18 C ATOM 171 O LYS A 11 0.821 9.862 5.178 1.00 9.10 O ATOM 172 CB LYS A 11 1.948 12.515 3.810 1.00 13.43 C ATOM 173 CG LYS A 11 0.943 12.890 2.718 1.00 16.69 C ATOM 174 CD LYS A 11 1.602 13.521 1.490 1.00 17.92 C ATOM 175 CE LYS A 11 0.723 13.799 0.268 1.00 20.81 C ATOM 176 NZ LYS A 11 1.473 14.004 -0.991 1.00 21.93 N ATOM 0 H LYS A 11 2.142 11.078 6.540 1.00 13.56 H new ATOM 0 HA LYS A 11 0.609 13.106 5.236 1.00 11.91 H new ATOM 0 HB2 LYS A 11 2.653 13.333 3.962 1.00 13.43 H new ATOM 0 HB3 LYS A 11 2.529 11.648 3.497 1.00 13.43 H new ATOM 0 HG2 LYS A 11 0.397 11.997 2.412 1.00 16.69 H new ATOM 0 HG3 LYS A 11 0.211 13.586 3.129 1.00 16.69 H new ATOM 0 HD2 LYS A 11 2.052 14.464 1.800 1.00 17.92 H new ATOM 0 HD3 LYS A 11 2.416 12.868 1.175 1.00 17.92 H new ATOM 0 HE2 LYS A 11 0.034 12.965 0.134 1.00 20.81 H new ATOM 0 HE3 LYS A 11 0.118 14.684 0.465 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 0.817 14.302 -1.741 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 2.195 14.739 -0.849 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 1.935 13.115 -1.269 1.00 21.93 H new ATOM 190 N THR A 12 -0.961 11.229 4.882 1.00 9.63 N ATOM 191 CA THR A 12 -1.925 10.198 4.653 1.00 9.85 C ATOM 192 C THR A 12 -2.292 10.249 3.210 1.00 11.66 C ATOM 193 O THR A 12 -2.897 11.188 2.696 1.00 12.33 O ATOM 194 CB THR A 12 -3.154 10.311 5.505 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.880 10.380 6.897 1.00 10.91 O ATOM 196 CG2 THR A 12 -3.956 9.009 5.335 1.00 9.63 C ATOM 0 H THR A 12 -1.363 12.166 4.891 1.00 9.63 H new ATOM 0 HA THR A 12 -1.475 9.244 4.929 1.00 9.85 H new ATOM 0 HB THR A 12 -3.666 11.221 5.191 1.00 10.85 H new ATOM 0 HG1 THR A 12 -3.721 10.470 7.392 1.00 10.91 H new ATOM 0 HG21 THR A 12 -4.860 9.056 5.943 1.00 9.63 H new ATOM 0 HG22 THR A 12 -4.229 8.884 4.287 1.00 9.63 H new ATOM 0 HG23 THR A 12 -3.348 8.163 5.655 1.00 9.63 H new ATOM 204 N ILE A 13 -1.808 9.225 2.486 1.00 10.42 N ATOM 205 CA ILE A 13 -2.087 9.014 1.099 1.00 11.84 C ATOM 206 C ILE A 13 -3.357 8.234 1.062 1.00 10.55 C ATOM 207 O ILE A 13 -3.348 7.106 1.551 1.00 11.92 O ATOM 208 CB ILE A 13 -0.932 8.280 0.487 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.432 8.948 0.734 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.148 8.076 -1.022 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.634 8.008 0.653 1.00 16.46 C ATOM 0 H ILE A 13 -1.196 8.513 2.884 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.208 9.935 0.528 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.902 7.314 0.991 1.00 14.86 H new ATOM 0 HG12 ILE A 13 0.565 9.748 0.006 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.419 9.413 1.720 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -0.296 7.541 -1.442 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -2.057 7.496 -1.184 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.244 9.046 -1.510 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.549 8.570 0.841 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.532 7.221 1.400 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.680 7.561 -0.340 1.00 16.46 H new ATOM 223 N THR A 14 -4.416 8.821 0.476 1.00 9.39 N ATOM 224 CA THR A 14 -5.603 8.057 0.247 1.00 9.63 C ATOM 225 C THR A 14 -5.634 7.459 -1.117 1.00 11.20 C ATOM 226 O THR A 14 -5.427 8.116 -2.136 1.00 11.63 O ATOM 227 CB THR A 14 -6.922 8.764 0.354 1.00 10.38 C ATOM 228 OG1 THR A 14 -7.128 9.333 1.638 1.00 16.30 O ATOM 229 CG2 THR A 14 -8.152 7.865 0.140 1.00 11.66 C ATOM 0 H THR A 14 -4.453 9.793 0.169 1.00 9.39 H new ATOM 0 HA THR A 14 -5.520 7.338 1.062 1.00 9.63 H new ATOM 0 HB THR A 14 -6.847 9.510 -0.437 1.00 10.38 H new ATOM 0 HG1 THR A 14 -7.651 8.714 2.190 1.00 16.30 H new ATOM 0 HG21 THR A 14 -9.059 8.461 0.236 1.00 11.66 H new ATOM 0 HG22 THR A 14 -8.111 7.424 -0.856 1.00 11.66 H new ATOM 0 HG23 THR A 14 -8.158 7.072 0.888 1.00 11.66 H new ATOM 237 N LEU A 15 -5.853 6.136 -1.218 1.00 8.29 N ATOM 238 CA LEU A 15 -5.877 5.359 -2.418 1.00 9.03 C ATOM 239 C LEU A 15 -7.202 4.726 -2.670 1.00 8.59 C ATOM 240 O LEU A 15 -7.772 4.098 -1.780 1.00 7.79 O ATOM 241 CB LEU A 15 -4.695 4.378 -2.515 1.00 11.08 C ATOM 242 CG LEU A 15 -3.317 5.056 -2.429 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.336 3.996 -1.900 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.765 5.758 -3.681 1.00 15.88 C ATOM 0 H LEU A 15 -6.027 5.564 -0.391 1.00 8.29 H new ATOM 0 HA LEU A 15 -5.735 6.061 -3.240 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.778 3.643 -1.715 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.763 3.833 -3.457 1.00 11.08 H new ATOM 0 HG LEU A 15 -3.445 5.909 -1.763 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.339 4.430 -1.821 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.663 3.656 -0.917 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.310 3.150 -2.587 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.787 6.185 -3.458 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.669 5.035 -4.491 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.447 6.553 -3.983 1.00 15.88 H new ATOM 256 N GLU A 16 -7.741 4.817 -3.899 1.00 11.04 N ATOM 257 CA GLU A 16 -8.930 4.101 -4.245 1.00 11.50 C ATOM 258 C GLU A 16 -8.488 2.801 -4.825 1.00 10.13 C ATOM 259 O GLU A 16 -8.014 2.745 -5.959 1.00 9.83 O ATOM 260 CB GLU A 16 -9.894 4.892 -5.144 1.00 17.22 C ATOM 261 CG GLU A 16 -10.661 5.826 -4.205 1.00 23.33 C ATOM 262 CD GLU A 16 -11.836 6.482 -4.916 1.00 26.99 C ATOM 263 OE1 GLU A 16 -11.603 7.324 -5.824 1.00 28.86 O ATOM 264 OE2 GLU A 16 -12.993 6.043 -4.682 1.00 28.90 O ATOM 0 H GLU A 16 -7.354 5.386 -4.652 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.538 3.928 -3.357 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -9.350 5.457 -5.900 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -10.574 4.224 -5.673 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -11.022 5.263 -3.344 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.989 6.595 -3.824 1.00 23.33 H new ATOM 271 N VAL A 17 -8.643 1.677 -4.102 1.00 8.99 N ATOM 272 CA VAL A 17 -8.243 0.407 -4.624 1.00 8.85 C ATOM 273 C VAL A 17 -9.478 -0.426 -4.575 1.00 8.04 C ATOM 274 O VAL A 17 -10.423 -0.026 -3.897 1.00 8.99 O ATOM 275 CB VAL A 17 -7.130 -0.222 -3.840 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.905 0.703 -3.742 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.473 -0.517 -2.370 1.00 10.54 C ATOM 0 H VAL A 17 -9.042 1.647 -3.164 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.842 0.506 -5.633 1.00 8.85 H new ATOM 0 HB VAL A 17 -6.943 -1.143 -4.392 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.122 0.210 -3.166 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.535 0.924 -4.743 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.189 1.632 -3.247 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.612 -0.971 -1.879 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.731 0.413 -1.863 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.319 -1.202 -2.324 1.00 10.54 H new ATOM 287 N GLU A 18 -9.467 -1.588 -5.252 1.00 7.29 N ATOM 288 CA GLU A 18 -10.437 -2.635 -5.168 1.00 7.08 C ATOM 289 C GLU A 18 -9.775 -3.873 -4.669 1.00 6.45 C ATOM 290 O GLU A 18 -8.638 -4.130 -5.062 1.00 5.28 O ATOM 291 CB GLU A 18 -11.084 -2.911 -6.535 1.00 10.28 C ATOM 292 CG GLU A 18 -11.922 -1.705 -6.965 1.00 12.65 C ATOM 293 CD GLU A 18 -13.058 -2.171 -7.864 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.083 -2.695 -7.352 1.00 14.33 O ATOM 295 OE2 GLU A 18 -12.963 -1.849 -9.079 1.00 18.17 O ATOM 0 H GLU A 18 -8.720 -1.811 -5.910 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.224 -2.323 -4.481 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.313 -3.113 -7.278 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.712 -3.800 -6.477 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.323 -1.196 -6.088 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.298 -0.985 -7.494 1.00 12.65 H new ATOM 302 N PRO A 19 -10.308 -4.674 -3.795 1.00 7.24 N ATOM 303 CA PRO A 19 -9.626 -5.773 -3.176 1.00 7.07 C ATOM 304 C PRO A 19 -9.247 -6.931 -4.032 1.00 6.65 C ATOM 305 O PRO A 19 -8.469 -7.794 -3.626 1.00 6.37 O ATOM 306 CB PRO A 19 -10.499 -6.261 -2.022 1.00 7.61 C ATOM 307 CG PRO A 19 -11.890 -5.769 -2.451 1.00 8.16 C ATOM 308 CD PRO A 19 -11.628 -4.464 -3.220 1.00 7.49 C ATOM 0 HA PRO A 19 -8.660 -5.370 -2.870 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -10.464 -7.345 -1.913 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -10.191 -5.835 -1.067 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -12.392 -6.504 -3.080 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -12.532 -5.596 -1.587 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -12.380 -4.293 -3.990 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -11.646 -3.597 -2.559 1.00 7.49 H new ATOM 316 N SER A 20 -9.737 -6.984 -5.284 1.00 6.80 N ATOM 317 CA SER A 20 -9.315 -7.916 -6.283 1.00 6.28 C ATOM 318 C SER A 20 -8.005 -7.628 -6.933 1.00 8.45 C ATOM 319 O SER A 20 -7.473 -8.552 -7.546 1.00 7.26 O ATOM 320 CB SER A 20 -10.458 -8.146 -7.286 1.00 8.57 C ATOM 321 OG SER A 20 -10.373 -9.438 -7.870 1.00 11.13 O ATOM 0 H SER A 20 -10.462 -6.347 -5.615 1.00 6.80 H new ATOM 0 HA SER A 20 -9.101 -8.848 -5.761 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.417 -8.034 -6.781 1.00 8.57 H new ATOM 0 HB3 SER A 20 -10.419 -7.387 -8.067 1.00 8.57 H new ATOM 0 HG SER A 20 -9.431 -9.682 -7.988 1.00 11.13 H new ATOM 327 N ASP A 21 -7.426 -6.422 -6.798 1.00 7.50 N ATOM 328 CA ASP A 21 -6.186 -6.049 -7.405 1.00 7.70 C ATOM 329 C ASP A 21 -5.074 -6.497 -6.520 1.00 7.08 C ATOM 330 O ASP A 21 -5.327 -6.921 -5.394 1.00 8.11 O ATOM 331 CB ASP A 21 -6.183 -4.572 -7.831 1.00 11.00 C ATOM 332 CG ASP A 21 -7.212 -4.371 -8.934 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.087 -5.132 -9.930 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.177 -3.614 -8.646 1.00 18.03 O ATOM 0 H ASP A 21 -7.840 -5.674 -6.242 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.034 -6.561 -8.355 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.416 -3.934 -6.978 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.193 -4.284 -8.183 1.00 11.00 H new ATOM 339 N THR A 22 -3.833 -6.359 -7.020 1.00 5.37 N ATOM 340 CA THR A 22 -2.714 -6.830 -6.263 1.00 6.01 C ATOM 341 C THR A 22 -1.951 -5.737 -5.597 1.00 8.01 C ATOM 342 O THR A 22 -2.140 -4.591 -6.002 1.00 8.11 O ATOM 343 CB THR A 22 -1.857 -7.840 -6.967 1.00 8.92 C ATOM 344 OG1 THR A 22 -1.298 -7.198 -8.104 1.00 10.22 O ATOM 345 CG2 THR A 22 -2.738 -9.025 -7.398 1.00 9.65 C ATOM 0 H THR A 22 -3.607 -5.935 -7.920 1.00 5.37 H new ATOM 0 HA THR A 22 -3.158 -7.404 -5.450 1.00 6.01 H new ATOM 0 HB THR A 22 -1.064 -8.215 -6.321 1.00 8.92 H new ATOM 0 HG1 THR A 22 -0.728 -7.830 -8.590 1.00 10.22 H new ATOM 0 HG21 THR A 22 -2.125 -9.766 -7.911 1.00 9.65 H new ATOM 0 HG22 THR A 22 -3.194 -9.478 -6.518 1.00 9.65 H new ATOM 0 HG23 THR A 22 -3.519 -8.672 -8.071 1.00 9.65 H new ATOM 353 N ILE A 23 -1.182 -5.959 -4.517 1.00 8.32 N ATOM 354 CA ILE A 23 -0.377 -4.991 -3.838 1.00 9.92 C ATOM 355 C ILE A 23 0.569 -4.263 -4.729 1.00 10.01 C ATOM 356 O ILE A 23 0.729 -3.046 -4.646 1.00 8.71 O ATOM 357 CB ILE A 23 0.329 -5.583 -2.654 1.00 10.78 C ATOM 358 CG1 ILE A 23 -0.623 -6.274 -1.662 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.192 -4.517 -1.960 1.00 10.90 C ATOM 360 CD1 ILE A 23 -1.479 -5.382 -0.764 1.00 12.30 C ATOM 0 H ILE A 23 -1.119 -6.882 -4.088 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.077 -4.240 -3.472 1.00 9.92 H new ATOM 0 HB ILE A 23 0.980 -6.371 -3.033 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -1.293 -6.918 -2.232 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -0.027 -6.923 -1.021 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.698 -4.960 -1.103 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.933 -4.136 -2.662 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.557 -3.698 -1.622 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -2.099 -6.004 -0.118 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -0.832 -4.755 -0.151 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.118 -4.750 -1.381 1.00 12.30 H new ATOM 372 N GLU A 24 1.153 -4.932 -5.739 1.00 9.54 N ATOM 373 CA GLU A 24 1.910 -4.342 -6.800 1.00 11.81 C ATOM 374 C GLU A 24 1.238 -3.250 -7.559 1.00 11.14 C ATOM 375 O GLU A 24 1.943 -2.357 -8.025 1.00 10.62 O ATOM 376 CB GLU A 24 2.395 -5.486 -7.706 1.00 19.24 C ATOM 377 CG GLU A 24 3.563 -5.162 -8.638 1.00 27.76 C ATOM 378 CD GLU A 24 4.826 -5.077 -7.793 1.00 32.92 C ATOM 379 OE1 GLU A 24 4.992 -4.159 -6.945 1.00 34.80 O ATOM 380 OE2 GLU A 24 5.712 -5.915 -8.107 1.00 36.51 O ATOM 0 H GLU A 24 1.093 -5.947 -5.819 1.00 9.54 H new ATOM 0 HA GLU A 24 2.747 -3.809 -6.350 1.00 11.81 H new ATOM 0 HB2 GLU A 24 2.685 -6.325 -7.073 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.555 -5.821 -8.314 1.00 19.24 H new ATOM 0 HG2 GLU A 24 3.666 -5.932 -9.402 1.00 27.76 H new ATOM 0 HG3 GLU A 24 3.387 -4.220 -9.157 1.00 27.76 H new ATOM 387 N ASN A 25 -0.105 -3.209 -7.611 1.00 9.43 N ATOM 388 CA ASN A 25 -0.786 -2.102 -8.208 1.00 10.96 C ATOM 389 C ASN A 25 -1.041 -0.989 -7.250 1.00 9.68 C ATOM 390 O ASN A 25 -1.076 0.155 -7.700 1.00 9.33 O ATOM 391 CB ASN A 25 -2.185 -2.545 -8.668 1.00 16.78 C ATOM 392 CG ASN A 25 -2.231 -3.842 -9.463 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.121 -4.622 -9.127 1.00 25.66 O ATOM 394 ND2 ASN A 25 -1.356 -4.087 -10.475 1.00 24.70 N ATOM 0 H ASN A 25 -0.717 -3.937 -7.242 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.141 -1.766 -9.020 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -2.820 -2.655 -7.789 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -2.617 -1.750 -9.276 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -1.417 -4.958 -11.002 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -0.639 -3.400 -10.706 1.00 24.70 H new ATOM 401 N VAL A 26 -1.007 -1.170 -5.917 1.00 6.52 N ATOM 402 CA VAL A 26 -1.164 -0.141 -4.937 1.00 5.53 C ATOM 403 C VAL A 26 0.051 0.710 -4.805 1.00 4.42 C ATOM 404 O VAL A 26 0.040 1.940 -4.833 1.00 3.40 O ATOM 405 CB VAL A 26 -1.485 -0.810 -3.633 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.549 0.129 -2.417 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.883 -1.425 -3.810 1.00 8.12 C ATOM 0 H VAL A 26 -0.861 -2.089 -5.500 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.967 0.529 -5.244 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.686 -1.522 -3.423 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.787 -0.448 -1.524 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.585 0.620 -2.286 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.321 0.882 -2.579 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.177 -1.930 -2.890 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.601 -0.637 -4.037 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -2.863 -2.144 -4.629 1.00 8.12 H new ATOM 417 N LYS A 27 1.160 -0.050 -4.786 1.00 2.64 N ATOM 418 CA LYS A 27 2.498 0.456 -4.805 1.00 4.14 C ATOM 419 C LYS A 27 2.725 1.193 -6.080 1.00 5.58 C ATOM 420 O LYS A 27 3.427 2.203 -6.070 1.00 4.11 O ATOM 421 CB LYS A 27 3.509 -0.703 -4.802 1.00 3.97 C ATOM 422 CG LYS A 27 3.555 -1.631 -3.586 1.00 7.45 C ATOM 423 CD LYS A 27 4.434 -2.872 -3.754 1.00 9.02 C ATOM 424 CE LYS A 27 5.820 -2.653 -4.364 1.00 12.90 C ATOM 425 NZ LYS A 27 6.429 -3.947 -4.747 1.00 15.47 N ATOM 0 H LYS A 27 1.122 -1.069 -4.756 1.00 2.64 H new ATOM 0 HA LYS A 27 2.629 1.093 -3.931 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.311 -1.318 -5.680 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.503 -0.275 -4.930 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.914 -1.063 -2.728 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.540 -1.952 -3.354 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.562 -3.334 -2.775 1.00 9.02 H new ATOM 0 HD3 LYS A 27 3.897 -3.588 -4.376 1.00 9.02 H new ATOM 0 HE2 LYS A 27 5.741 -2.009 -5.239 1.00 12.90 H new ATOM 0 HE3 LYS A 27 6.462 -2.140 -3.648 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 7.459 -3.833 -4.835 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 6.220 -4.658 -4.018 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.036 -4.260 -5.658 1.00 15.47 H new ATOM 439 N ALA A 28 2.186 0.743 -7.227 1.00 6.61 N ATOM 440 CA ALA A 28 2.227 1.443 -8.473 1.00 7.74 C ATOM 441 C ALA A 28 1.338 2.637 -8.529 1.00 9.17 C ATOM 442 O ALA A 28 1.695 3.550 -9.272 1.00 11.45 O ATOM 443 CB ALA A 28 1.927 0.426 -9.588 1.00 7.68 C ATOM 0 H ALA A 28 1.699 -0.151 -7.288 1.00 6.61 H new ATOM 0 HA ALA A 28 3.223 1.867 -8.606 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.950 0.929 -10.555 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.678 -0.364 -9.571 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.940 -0.008 -9.429 1.00 7.68 H new ATOM 449 N LYS A 29 0.305 2.819 -7.688 1.00 8.96 N ATOM 450 CA LYS A 29 -0.350 4.090 -7.722 1.00 7.90 C ATOM 451 C LYS A 29 0.459 5.117 -7.006 1.00 6.92 C ATOM 452 O LYS A 29 0.326 6.294 -7.335 1.00 6.87 O ATOM 453 CB LYS A 29 -1.766 4.029 -7.125 1.00 10.28 C ATOM 454 CG LYS A 29 -2.823 3.272 -7.931 1.00 14.94 C ATOM 455 CD LYS A 29 -4.126 3.079 -7.151 1.00 19.69 C ATOM 456 CE LYS A 29 -5.409 2.617 -7.844 1.00 22.63 C ATOM 457 NZ LYS A 29 -6.260 3.743 -8.290 1.00 24.98 N ATOM 0 H LYS A 29 -0.060 2.136 -7.024 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.444 4.371 -8.771 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.699 3.571 -6.138 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.117 5.050 -6.979 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -3.032 3.816 -8.852 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.428 2.298 -8.219 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.918 2.361 -6.358 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.351 4.030 -6.669 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.149 2.001 -8.705 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.978 1.986 -7.161 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -7.111 3.792 -7.694 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.729 4.633 -8.209 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -6.539 3.596 -9.281 1.00 24.98 H new ATOM 471 N ILE A 30 1.234 4.681 -5.997 1.00 4.57 N ATOM 472 CA ILE A 30 2.251 5.474 -5.379 1.00 5.58 C ATOM 473 C ILE A 30 3.386 5.845 -6.270 1.00 7.26 C ATOM 474 O ILE A 30 3.697 7.035 -6.300 1.00 9.46 O ATOM 475 CB ILE A 30 2.742 4.883 -4.091 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.552 4.915 -3.117 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.934 5.597 -3.432 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.562 3.783 -2.090 1.00 2.00 C ATOM 0 H ILE A 30 1.150 3.746 -5.598 1.00 4.57 H new ATOM 0 HA ILE A 30 1.744 6.411 -5.149 1.00 5.58 H new ATOM 0 HB ILE A 30 3.112 3.884 -4.322 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.551 5.870 -2.591 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.625 4.865 -3.689 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.201 5.082 -2.509 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.785 5.587 -4.113 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.661 6.628 -3.207 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.692 3.874 -1.440 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.531 2.823 -2.606 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.471 3.843 -1.491 1.00 2.00 H new ATOM 490 N GLN A 31 3.955 4.921 -7.064 1.00 7.06 N ATOM 491 CA GLN A 31 4.873 5.195 -8.126 1.00 8.67 C ATOM 492 C GLN A 31 4.592 6.252 -9.139 1.00 10.90 C ATOM 493 O GLN A 31 5.415 7.120 -9.423 1.00 9.63 O ATOM 494 CB GLN A 31 5.093 3.914 -8.947 1.00 9.12 C ATOM 495 CG GLN A 31 6.202 4.057 -9.991 1.00 10.76 C ATOM 496 CD GLN A 31 6.475 2.760 -10.739 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.618 2.339 -10.908 1.00 14.48 O ATOM 498 NE2 GLN A 31 5.388 2.127 -11.256 1.00 14.76 N ATOM 0 H GLN A 31 3.763 3.925 -6.958 1.00 7.06 H new ATOM 0 HA GLN A 31 5.714 5.581 -7.550 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.340 3.094 -8.272 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.163 3.645 -9.447 1.00 9.12 H new ATOM 0 HG2 GLN A 31 5.925 4.832 -10.705 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.117 4.388 -9.500 1.00 10.76 H new ATOM 0 HE21 GLN A 31 4.454 2.504 -11.096 1.00 14.76 H new ATOM 0 HE22 GLN A 31 5.507 1.275 -11.804 1.00 14.76 H new ATOM 507 N ASP A 32 3.360 6.134 -9.666 1.00 10.93 N ATOM 508 CA ASP A 32 2.682 7.059 -10.521 1.00 14.01 C ATOM 509 C ASP A 32 2.470 8.420 -9.953 1.00 14.04 C ATOM 510 O ASP A 32 2.915 9.458 -10.440 1.00 13.39 O ATOM 511 CB ASP A 32 1.348 6.429 -10.955 1.00 18.01 C ATOM 512 CG ASP A 32 0.662 7.139 -12.113 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.430 7.676 -12.956 1.00 25.17 O ATOM 514 OD2 ASP A 32 -0.593 7.243 -12.158 1.00 26.29 O ATOM 0 H ASP A 32 2.786 5.313 -9.474 1.00 10.93 H new ATOM 0 HA ASP A 32 3.338 7.234 -11.374 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.525 5.391 -11.236 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.671 6.417 -10.101 1.00 18.01 H new ATOM 519 N LYS A 33 1.658 8.555 -8.889 1.00 14.22 N ATOM 520 CA LYS A 33 1.288 9.767 -8.226 1.00 14.00 C ATOM 521 C LYS A 33 2.390 10.313 -7.385 1.00 12.37 C ATOM 522 O LYS A 33 2.903 11.419 -7.545 1.00 12.17 O ATOM 523 CB LYS A 33 0.085 9.482 -7.311 1.00 18.62 C ATOM 524 CG LYS A 33 -1.193 9.004 -8.002 1.00 24.00 C ATOM 525 CD LYS A 33 -2.461 8.977 -7.146 1.00 27.61 C ATOM 526 CE LYS A 33 -3.735 8.594 -7.902 1.00 27.64 C ATOM 527 NZ LYS A 33 -3.947 9.535 -9.025 1.00 30.06 N ATOM 0 H LYS A 33 1.222 7.741 -8.455 1.00 14.22 H new ATOM 0 HA LYS A 33 1.049 10.503 -8.994 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.381 8.729 -6.581 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -0.146 10.391 -6.756 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -1.376 9.646 -8.863 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.018 7.999 -8.385 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.315 8.273 -6.327 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.602 9.961 -6.699 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -3.654 7.574 -8.279 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -4.591 8.618 -7.228 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -4.921 9.441 -9.377 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -3.790 10.509 -8.696 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -3.279 9.317 -9.792 1.00 30.06 H new ATOM 541 N GLU A 34 2.769 9.727 -6.235 1.00 10.11 N ATOM 542 CA GLU A 34 3.677 10.352 -5.324 1.00 10.07 C ATOM 543 C GLU A 34 5.081 10.399 -5.819 1.00 9.32 C ATOM 544 O GLU A 34 5.831 11.326 -5.517 1.00 11.61 O ATOM 545 CB GLU A 34 3.676 9.603 -3.981 1.00 14.77 C ATOM 546 CG GLU A 34 2.459 9.535 -3.056 1.00 18.75 C ATOM 547 CD GLU A 34 2.076 10.964 -2.701 1.00 22.28 C ATOM 548 OE1 GLU A 34 2.809 11.675 -1.962 1.00 25.19 O ATOM 549 OE2 GLU A 34 0.949 11.398 -3.061 1.00 21.95 O ATOM 0 H GLU A 34 2.442 8.809 -5.934 1.00 10.11 H new ATOM 0 HA GLU A 34 3.324 11.377 -5.214 1.00 10.07 H new ATOM 0 HB2 GLU A 34 3.951 8.572 -4.204 1.00 14.77 H new ATOM 0 HB3 GLU A 34 4.487 10.029 -3.391 1.00 14.77 H new ATOM 0 HG2 GLU A 34 1.630 9.027 -3.549 1.00 18.75 H new ATOM 0 HG3 GLU A 34 2.692 8.965 -2.156 1.00 18.75 H new ATOM 556 N GLY A 35 5.502 9.405 -6.621 1.00 7.22 N ATOM 557 CA GLY A 35 6.782 9.245 -7.239 1.00 6.29 C ATOM 558 C GLY A 35 7.764 8.671 -6.276 1.00 6.93 C ATOM 559 O GLY A 35 8.880 9.188 -6.264 1.00 7.41 O ATOM 0 H GLY A 35 4.878 8.634 -6.860 1.00 7.22 H new ATOM 0 HA2 GLY A 35 6.693 8.592 -8.108 1.00 6.29 H new ATOM 0 HA3 GLY A 35 7.140 10.209 -7.600 1.00 6.29 H new ATOM 563 N ILE A 36 7.466 7.545 -5.604 1.00 5.86 N ATOM 564 CA ILE A 36 8.466 6.833 -4.871 1.00 6.07 C ATOM 565 C ILE A 36 8.655 5.536 -5.579 1.00 6.36 C ATOM 566 O ILE A 36 7.685 5.085 -6.185 1.00 6.18 O ATOM 567 CB ILE A 36 8.084 6.761 -3.422 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.789 7.808 -2.543 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.307 5.364 -2.817 1.00 7.36 C ATOM 570 CD1 ILE A 36 10.282 7.603 -2.290 1.00 9.49 C ATOM 0 H ILE A 36 6.536 7.128 -5.568 1.00 5.86 H new ATOM 0 HA ILE A 36 9.437 7.327 -4.845 1.00 6.07 H new ATOM 0 HB ILE A 36 7.017 6.984 -3.421 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.654 8.786 -3.005 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.282 7.839 -1.579 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.014 5.371 -1.767 1.00 7.36 H new ATOM 0 HG22 ILE A 36 7.705 4.633 -3.357 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.361 5.097 -2.898 1.00 7.36 H new ATOM 0 HD11 ILE A 36 10.658 8.408 -1.658 1.00 9.49 H new ATOM 0 HD12 ILE A 36 10.439 6.646 -1.791 1.00 9.49 H new ATOM 0 HD13 ILE A 36 10.816 7.609 -3.240 1.00 9.49 H new ATOM 582 N PRO A 37 9.791 4.921 -5.729 1.00 8.65 N ATOM 583 CA PRO A 37 9.821 3.754 -6.562 1.00 9.18 C ATOM 584 C PRO A 37 9.162 2.571 -5.938 1.00 9.85 C ATOM 585 O PRO A 37 8.944 2.589 -4.728 1.00 8.51 O ATOM 586 CB PRO A 37 11.315 3.467 -6.692 1.00 11.42 C ATOM 587 CG PRO A 37 11.974 4.852 -6.587 1.00 9.27 C ATOM 588 CD PRO A 37 11.117 5.457 -5.463 1.00 8.33 C ATOM 0 HA PRO A 37 9.292 3.926 -7.500 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.663 2.799 -5.904 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.547 2.986 -7.642 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.030 4.794 -6.324 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.908 5.419 -7.516 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.480 5.163 -4.478 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.124 6.547 -5.493 1.00 8.33 H new ATOM 596 N PRO A 38 8.861 1.464 -6.549 1.00 8.71 N ATOM 597 CA PRO A 38 8.270 0.364 -5.843 1.00 9.08 C ATOM 598 C PRO A 38 9.280 -0.461 -5.122 1.00 9.28 C ATOM 599 O PRO A 38 8.925 -1.252 -4.250 1.00 6.50 O ATOM 600 CB PRO A 38 7.588 -0.432 -6.953 1.00 10.31 C ATOM 601 CG PRO A 38 8.210 -0.176 -8.335 1.00 10.81 C ATOM 602 CD PRO A 38 8.724 1.227 -7.978 1.00 12.00 C ATOM 0 HA PRO A 38 7.586 0.692 -5.060 1.00 9.08 H new ATOM 0 HB2 PRO A 38 7.650 -1.496 -6.723 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.529 -0.174 -6.982 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.999 -0.880 -8.600 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.488 -0.186 -9.151 1.00 10.81 H new ATOM 0 HD2 PRO A 38 9.692 1.380 -8.455 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.043 1.969 -8.395 1.00 12.00 H new ATOM 610 N ASP A 39 10.593 -0.297 -5.362 1.00 11.20 N ATOM 611 CA ASP A 39 11.665 -0.903 -4.635 1.00 14.96 C ATOM 612 C ASP A 39 11.773 -0.417 -3.231 1.00 13.99 C ATOM 613 O ASP A 39 12.106 -1.231 -2.371 1.00 13.75 O ATOM 614 CB ASP A 39 12.897 -0.490 -5.458 1.00 24.16 C ATOM 615 CG ASP A 39 12.766 -1.023 -6.877 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.935 -2.237 -7.169 1.00 35.55 O ATOM 617 OD2 ASP A 39 12.401 -0.168 -7.727 1.00 34.22 O ATOM 0 H ASP A 39 10.928 0.301 -6.117 1.00 11.20 H new ATOM 0 HA ASP A 39 11.534 -1.980 -4.528 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.989 0.596 -5.474 1.00 24.16 H new ATOM 0 HB3 ASP A 39 13.803 -0.880 -4.995 1.00 24.16 H new ATOM 622 N GLN A 40 11.435 0.867 -3.013 1.00 11.60 N ATOM 623 CA GLN A 40 11.680 1.629 -1.828 1.00 10.76 C ATOM 624 C GLN A 40 10.492 1.605 -0.930 1.00 8.01 C ATOM 625 O GLN A 40 10.439 2.058 0.213 1.00 8.96 O ATOM 626 CB GLN A 40 12.272 3.030 -2.056 1.00 11.14 C ATOM 627 CG GLN A 40 13.587 2.972 -2.836 1.00 14.85 C ATOM 628 CD GLN A 40 14.163 4.380 -2.797 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.882 5.306 -3.557 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.089 4.518 -1.811 1.00 18.16 N ATOM 0 H GLN A 40 10.951 1.415 -3.725 1.00 11.60 H new ATOM 0 HA GLN A 40 12.494 1.125 -1.307 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.554 3.644 -2.600 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.441 3.514 -1.094 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.276 2.257 -2.386 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.417 2.649 -3.863 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.301 3.732 -1.196 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.572 5.408 -1.686 1.00 18.16 H new ATOM 639 N GLN A 41 9.313 1.088 -1.320 1.00 6.52 N ATOM 640 CA GLN A 41 8.142 0.929 -0.516 1.00 3.87 C ATOM 641 C GLN A 41 8.068 -0.339 0.262 1.00 4.79 C ATOM 642 O GLN A 41 8.072 -1.462 -0.240 1.00 6.34 O ATOM 643 CB GLN A 41 6.968 0.901 -1.509 1.00 4.20 C ATOM 644 CG GLN A 41 6.787 2.218 -2.267 1.00 3.20 C ATOM 645 CD GLN A 41 5.588 2.055 -3.191 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.485 1.769 -2.729 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.740 2.359 -4.508 1.00 7.13 N ATOM 0 H GLN A 41 9.169 0.755 -2.274 1.00 6.52 H new ATOM 0 HA GLN A 41 8.135 1.737 0.215 1.00 3.87 H new ATOM 0 HB2 GLN A 41 7.126 0.096 -2.226 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.049 0.671 -0.969 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.625 3.041 -1.571 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.683 2.456 -2.840 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.663 2.594 -4.874 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.931 2.352 -5.130 1.00 7.13 H new ATOM 656 N ARG A 42 7.950 -0.216 1.597 1.00 5.73 N ATOM 657 CA ARG A 42 7.562 -1.351 2.375 1.00 6.97 C ATOM 658 C ARG A 42 6.322 -0.975 3.112 1.00 7.15 C ATOM 659 O ARG A 42 6.314 0.059 3.778 1.00 7.33 O ATOM 660 CB ARG A 42 8.698 -1.846 3.287 1.00 13.23 C ATOM 661 CG ARG A 42 8.354 -2.597 4.574 1.00 21.27 C ATOM 662 CD ARG A 42 9.508 -3.095 5.447 1.00 26.14 C ATOM 663 NE ARG A 42 10.218 -4.230 4.792 1.00 32.26 N ATOM 664 CZ ARG A 42 11.408 -4.699 5.267 1.00 34.32 C ATOM 665 NH1 ARG A 42 12.287 -3.963 6.008 1.00 35.30 N ATOM 666 NH2 ARG A 42 11.801 -5.913 4.783 1.00 36.39 N ATOM 0 H ARG A 42 8.117 0.641 2.124 1.00 5.73 H new ATOM 0 HA ARG A 42 7.352 -2.207 1.733 1.00 6.97 H new ATOM 0 HB2 ARG A 42 9.337 -2.496 2.690 1.00 13.23 H new ATOM 0 HB3 ARG A 42 9.296 -0.978 3.565 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.731 -1.944 5.185 1.00 21.27 H new ATOM 0 HG3 ARG A 42 7.744 -3.459 4.304 1.00 21.27 H new ATOM 0 HD2 ARG A 42 10.208 -2.280 5.631 1.00 26.14 H new ATOM 0 HD3 ARG A 42 9.125 -3.411 6.417 1.00 26.14 H new ATOM 0 HE ARG A 42 9.804 -4.667 3.968 1.00 32.26 H new ATOM 0 HH11 ARG A 42 12.071 -2.994 6.241 1.00 35.30 H new ATOM 0 HH12 ARG A 42 13.160 -4.382 6.329 1.00 35.30 H new ATOM 0 HH21 ARG A 42 11.215 -6.408 4.110 1.00 36.39 H new ATOM 0 HH22 ARG A 42 12.680 -6.326 5.094 1.00 36.39 H new ATOM 680 N LEU A 43 5.215 -1.710 2.905 1.00 4.65 N ATOM 681 CA LEU A 43 3.957 -1.413 3.517 1.00 3.51 C ATOM 682 C LEU A 43 3.672 -2.392 4.604 1.00 5.56 C ATOM 683 O LEU A 43 3.970 -3.565 4.383 1.00 4.19 O ATOM 684 CB LEU A 43 2.828 -1.530 2.479 1.00 3.74 C ATOM 685 CG LEU A 43 2.971 -0.715 1.182 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.987 -1.130 0.076 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.596 0.751 1.457 1.00 9.55 C ATOM 0 H LEU A 43 5.193 -2.530 2.298 1.00 4.65 H new ATOM 0 HA LEU A 43 4.006 -0.401 3.919 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.728 -2.581 2.207 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.896 -1.235 2.961 1.00 3.74 H new ATOM 0 HG LEU A 43 4.001 -0.877 0.863 1.00 6.32 H new ATOM 0 HD11 LEU A 43 2.149 -0.511 -0.806 1.00 6.41 H new ATOM 0 HD12 LEU A 43 2.149 -2.177 -0.181 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.965 -0.997 0.430 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.697 1.331 0.539 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.565 0.803 1.808 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.260 1.160 2.219 1.00 9.55 H new ATOM 699 N ILE A 44 3.133 -1.892 5.730 1.00 4.58 N ATOM 700 CA ILE A 44 2.881 -2.666 6.906 1.00 5.55 C ATOM 701 C ILE A 44 1.398 -2.554 6.990 1.00 5.46 C ATOM 702 O ILE A 44 0.867 -1.470 6.756 1.00 6.04 O ATOM 703 CB ILE A 44 3.517 -1.991 8.085 1.00 6.80 C ATOM 704 CG1 ILE A 44 5.051 -2.089 8.029 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.160 -2.752 9.374 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.706 -1.252 9.127 1.00 13.90 C ATOM 0 H ILE A 44 2.863 -0.913 5.825 1.00 4.58 H new ATOM 0 HA ILE A 44 3.260 -3.688 6.887 1.00 5.55 H new ATOM 0 HB ILE A 44 3.168 -0.959 8.069 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.354 -3.131 8.134 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.403 -1.752 7.054 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.624 -2.259 10.228 1.00 7.39 H new ATOM 0 HG22 ILE A 44 2.078 -2.761 9.504 1.00 7.39 H new ATOM 0 HG23 ILE A 44 3.525 -3.777 9.305 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.790 -1.345 9.058 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.423 -0.207 9.005 1.00 13.90 H new ATOM 0 HD13 ILE A 44 5.373 -1.607 10.102 1.00 13.90 H new ATOM 718 N PHE A 45 0.690 -3.627 7.386 1.00 6.75 N ATOM 719 CA PHE A 45 -0.711 -3.676 7.667 1.00 4.70 C ATOM 720 C PHE A 45 -0.830 -4.482 8.915 1.00 6.34 C ATOM 721 O PHE A 45 -0.745 -5.709 8.915 1.00 5.45 O ATOM 722 CB PHE A 45 -1.463 -4.225 6.443 1.00 5.51 C ATOM 723 CG PHE A 45 -2.901 -4.512 6.711 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.842 -3.558 7.019 1.00 6.86 C ATOM 725 CD2 PHE A 45 -3.428 -5.767 6.518 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.177 -3.770 7.275 1.00 6.68 C ATOM 727 CE2 PHE A 45 -4.760 -6.084 6.639 1.00 6.64 C ATOM 728 CZ PHE A 45 -5.589 -5.057 7.024 1.00 6.84 C ATOM 0 H PHE A 45 1.136 -4.534 7.520 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.173 -2.705 7.841 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -1.390 -3.505 5.628 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -0.974 -5.139 6.106 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.497 -2.536 7.065 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -2.746 -6.561 6.252 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.839 -2.998 7.639 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -5.132 -7.079 6.444 1.00 6.64 H new ATOM 0 HZ PHE A 45 -6.640 -5.278 7.137 1.00 6.84 H new ATOM 738 N ALA A 46 -1.078 -3.830 10.065 1.00 6.53 N ATOM 739 CA ALA A 46 -1.151 -4.493 11.329 1.00 7.15 C ATOM 740 C ALA A 46 0.165 -5.064 11.735 1.00 9.00 C ATOM 741 O ALA A 46 1.187 -4.400 11.570 1.00 11.15 O ATOM 742 CB ALA A 46 -2.343 -5.454 11.468 1.00 8.99 C ATOM 0 H ALA A 46 -1.231 -2.823 10.117 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.375 -3.723 12.067 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.325 -5.916 12.455 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.273 -4.900 11.343 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.277 -6.229 10.704 1.00 8.99 H new ATOM 748 N GLY A 47 0.240 -6.358 12.093 1.00 9.35 N ATOM 749 CA GLY A 47 1.445 -6.993 12.528 1.00 11.68 C ATOM 750 C GLY A 47 2.285 -7.736 11.547 1.00 11.14 C ATOM 751 O GLY A 47 3.101 -8.601 11.863 1.00 13.93 O ATOM 0 H GLY A 47 -0.565 -6.984 12.079 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.073 -6.225 12.978 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.177 -7.691 13.321 1.00 11.68 H new ATOM 755 N LYS A 48 2.072 -7.286 10.298 1.00 10.47 N ATOM 756 CA LYS A 48 2.562 -7.998 9.158 1.00 8.82 C ATOM 757 C LYS A 48 2.793 -7.099 7.993 1.00 7.68 C ATOM 758 O LYS A 48 2.278 -5.984 7.924 1.00 6.47 O ATOM 759 CB LYS A 48 1.642 -9.171 8.778 1.00 9.74 C ATOM 760 CG LYS A 48 0.213 -8.782 8.393 1.00 14.14 C ATOM 761 CD LYS A 48 -0.636 -9.286 9.562 1.00 16.32 C ATOM 762 CE LYS A 48 -2.093 -8.852 9.391 1.00 20.04 C ATOM 763 NZ LYS A 48 -2.994 -9.105 10.538 1.00 23.92 N ATOM 0 H LYS A 48 1.562 -6.431 10.077 1.00 10.47 H new ATOM 0 HA LYS A 48 3.528 -8.415 9.444 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.092 -9.709 7.944 1.00 9.74 H new ATOM 0 HB3 LYS A 48 1.599 -9.864 9.618 1.00 9.74 H new ATOM 0 HG2 LYS A 48 0.114 -7.704 8.263 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.087 -9.245 7.453 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -0.578 -10.373 9.619 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -0.242 -8.896 10.500 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -2.108 -7.784 9.174 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -2.501 -9.361 8.517 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -3.951 -8.771 10.308 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -3.022 -10.125 10.739 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -2.642 -8.597 11.375 1.00 23.92 H new ATOM 777 N GLN A 49 3.654 -7.527 7.053 1.00 8.89 N ATOM 778 CA GLN A 49 4.023 -6.725 5.927 1.00 7.18 C ATOM 779 C GLN A 49 3.315 -7.308 4.753 1.00 8.23 C ATOM 780 O GLN A 49 2.941 -8.480 4.753 1.00 9.70 O ATOM 781 CB GLN A 49 5.531 -6.829 5.643 1.00 11.67 C ATOM 782 CG GLN A 49 6.402 -5.805 6.373 1.00 15.82 C ATOM 783 CD GLN A 49 6.874 -6.262 7.747 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.038 -5.427 8.636 1.00 23.23 O ATOM 785 NE2 GLN A 49 7.051 -7.574 8.055 1.00 20.67 N ATOM 0 H GLN A 49 4.101 -8.443 7.074 1.00 8.89 H new ATOM 0 HA GLN A 49 3.770 -5.682 6.117 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.868 -7.829 5.915 1.00 11.67 H new ATOM 0 HB3 GLN A 49 5.691 -6.720 4.570 1.00 11.67 H new ATOM 0 HG2 GLN A 49 7.273 -5.579 5.757 1.00 15.82 H new ATOM 0 HG3 GLN A 49 5.840 -4.878 6.483 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.922 -8.288 7.338 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.313 -7.844 9.003 1.00 20.67 H new ATOM 794 N LEU A 50 3.047 -6.437 3.764 1.00 6.51 N ATOM 795 CA LEU A 50 2.314 -6.876 2.618 1.00 7.41 C ATOM 796 C LEU A 50 3.229 -7.419 1.574 1.00 8.27 C ATOM 797 O LEU A 50 4.399 -7.073 1.418 1.00 8.34 O ATOM 798 CB LEU A 50 1.346 -5.823 2.053 1.00 7.13 C ATOM 799 CG LEU A 50 0.321 -5.298 3.073 1.00 7.53 C ATOM 800 CD1 LEU A 50 -0.613 -4.191 2.556 1.00 9.11 C ATOM 801 CD2 LEU A 50 -0.505 -6.480 3.608 1.00 8.14 C ATOM 0 H LEU A 50 3.328 -5.457 3.755 1.00 6.51 H new ATOM 0 HA LEU A 50 1.672 -7.687 2.962 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.924 -4.982 1.670 1.00 7.13 H new ATOM 0 HB3 LEU A 50 0.812 -6.254 1.206 1.00 7.13 H new ATOM 0 HG LEU A 50 0.902 -4.824 3.864 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.296 -3.891 3.351 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.020 -3.331 2.243 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.186 -4.565 1.707 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.234 -6.116 4.332 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -1.025 -6.964 2.781 1.00 8.14 H new ATOM 0 HD23 LEU A 50 0.158 -7.198 4.090 1.00 8.14 H new ATOM 813 N GLU A 51 2.712 -8.427 0.850 1.00 9.43 N ATOM 814 CA GLU A 51 3.383 -9.177 -0.167 1.00 11.90 C ATOM 815 C GLU A 51 2.934 -8.638 -1.481 1.00 11.49 C ATOM 816 O GLU A 51 1.764 -8.279 -1.602 1.00 9.88 O ATOM 817 CB GLU A 51 3.069 -10.682 -0.181 1.00 16.56 C ATOM 818 CG GLU A 51 4.161 -11.563 -0.792 1.00 26.06 C ATOM 819 CD GLU A 51 3.975 -13.053 -0.548 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.188 -13.667 -1.316 1.00 33.44 O ATOM 821 OE2 GLU A 51 4.520 -13.603 0.447 1.00 32.13 O ATOM 0 H GLU A 51 1.751 -8.741 0.987 1.00 9.43 H new ATOM 0 HA GLU A 51 4.450 -9.075 0.031 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.888 -11.010 0.843 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.143 -10.840 -0.734 1.00 16.56 H new ATOM 0 HG2 GLU A 51 4.196 -11.385 -1.867 1.00 26.06 H new ATOM 0 HG3 GLU A 51 5.126 -11.258 -0.387 1.00 26.06 H new ATOM 828 N ASP A 52 3.858 -8.499 -2.449 1.00 12.71 N ATOM 829 CA ASP A 52 3.732 -7.816 -3.699 1.00 16.56 C ATOM 830 C ASP A 52 2.592 -8.335 -4.506 1.00 15.83 C ATOM 831 O ASP A 52 1.738 -7.604 -5.005 1.00 17.21 O ATOM 832 CB ASP A 52 5.023 -7.694 -4.525 1.00 21.05 C ATOM 833 CG ASP A 52 6.049 -7.277 -3.480 1.00 25.12 C ATOM 834 OD1 ASP A 52 5.914 -6.103 -3.043 1.00 28.37 O ATOM 835 OD2 ASP A 52 7.024 -8.027 -3.207 1.00 25.82 O ATOM 0 H ASP A 52 4.786 -8.908 -2.342 1.00 12.71 H new ATOM 0 HA ASP A 52 3.508 -6.787 -3.417 1.00 16.56 H new ATOM 0 HB2 ASP A 52 5.290 -8.637 -5.001 1.00 21.05 H new ATOM 0 HB3 ASP A 52 4.928 -6.952 -5.318 1.00 21.05 H new ATOM 840 N GLY A 53 2.651 -9.661 -4.725 1.00 15.00 N ATOM 841 CA GLY A 53 1.871 -10.262 -5.762 1.00 11.77 C ATOM 842 C GLY A 53 0.747 -11.056 -5.189 1.00 11.10 C ATOM 843 O GLY A 53 0.358 -12.085 -5.739 1.00 11.25 O ATOM 0 H GLY A 53 3.230 -10.310 -4.192 1.00 15.00 H new ATOM 0 HA2 GLY A 53 1.476 -9.488 -6.421 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.504 -10.907 -6.371 1.00 11.77 H new ATOM 847 N ARG A 54 0.142 -10.722 -4.035 1.00 8.53 N ATOM 848 CA ARG A 54 -1.063 -11.286 -3.513 1.00 9.05 C ATOM 849 C ARG A 54 -2.094 -10.244 -3.780 1.00 8.96 C ATOM 850 O ARG A 54 -1.781 -9.171 -4.294 1.00 11.60 O ATOM 851 CB ARG A 54 -1.059 -11.564 -2.001 1.00 7.97 C ATOM 852 CG ARG A 54 -0.107 -12.695 -1.606 1.00 9.62 C ATOM 853 CD ARG A 54 -0.201 -13.137 -0.144 1.00 12.20 C ATOM 854 NE ARG A 54 1.154 -13.421 0.407 1.00 18.23 N ATOM 855 CZ ARG A 54 1.341 -13.768 1.713 1.00 22.08 C ATOM 856 NH1 ARG A 54 0.353 -13.704 2.652 1.00 23.38 N ATOM 857 NH2 ARG A 54 2.616 -13.763 2.201 1.00 25.50 N ATOM 0 H ARG A 54 0.526 -10.003 -3.422 1.00 8.53 H new ATOM 0 HA ARG A 54 -1.227 -12.257 -3.980 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -0.775 -10.655 -1.470 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -2.069 -11.818 -1.681 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -0.305 -13.556 -2.244 1.00 9.62 H new ATOM 0 HG3 ARG A 54 0.916 -12.377 -1.809 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -0.684 -12.358 0.447 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -0.825 -14.028 -0.067 1.00 12.20 H new ATOM 0 HE ARG A 54 1.964 -13.354 -0.209 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -0.580 -13.384 2.390 1.00 23.38 H new ATOM 0 HH12 ARG A 54 0.547 -13.976 3.616 1.00 23.38 H new ATOM 0 HH21 ARG A 54 3.394 -13.505 1.593 1.00 25.50 H new ATOM 0 HH22 ARG A 54 2.791 -14.017 3.173 1.00 25.50 H new ATOM 871 N THR A 55 -3.395 -10.528 -3.595 1.00 9.05 N ATOM 872 CA THR A 55 -4.537 -9.693 -3.803 1.00 9.03 C ATOM 873 C THR A 55 -4.711 -8.918 -2.543 1.00 8.15 C ATOM 874 O THR A 55 -4.350 -9.359 -1.453 1.00 5.91 O ATOM 875 CB THR A 55 -5.855 -10.334 -4.126 1.00 11.15 C ATOM 876 OG1 THR A 55 -6.080 -11.406 -3.223 1.00 11.95 O ATOM 877 CG2 THR A 55 -5.668 -10.955 -5.521 1.00 11.71 C ATOM 0 H THR A 55 -3.675 -11.450 -3.261 1.00 9.05 H new ATOM 0 HA THR A 55 -4.309 -9.123 -4.704 1.00 9.03 H new ATOM 0 HB THR A 55 -6.676 -9.620 -4.072 1.00 11.15 H new ATOM 0 HG1 THR A 55 -6.994 -11.354 -2.874 1.00 11.95 H new ATOM 0 HG21 THR A 55 -6.592 -11.444 -5.828 1.00 11.71 H new ATOM 0 HG22 THR A 55 -5.416 -10.172 -6.237 1.00 11.71 H new ATOM 0 HG23 THR A 55 -4.863 -11.689 -5.488 1.00 11.71 H new ATOM 885 N LEU A 56 -5.404 -7.765 -2.554 1.00 6.91 N ATOM 886 CA LEU A 56 -5.741 -7.098 -1.335 1.00 8.29 C ATOM 887 C LEU A 56 -6.752 -7.773 -0.473 1.00 8.05 C ATOM 888 O LEU A 56 -6.619 -7.803 0.750 1.00 10.17 O ATOM 889 CB LEU A 56 -6.353 -5.713 -1.603 1.00 6.60 C ATOM 890 CG LEU A 56 -5.261 -4.728 -2.054 1.00 7.73 C ATOM 891 CD1 LEU A 56 -5.643 -3.973 -3.339 1.00 8.64 C ATOM 892 CD2 LEU A 56 -4.731 -3.794 -0.953 1.00 9.85 C ATOM 0 H LEU A 56 -5.729 -7.298 -3.400 1.00 6.91 H new ATOM 0 HA LEU A 56 -4.779 -7.077 -0.822 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -7.123 -5.790 -2.371 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -6.838 -5.341 -0.701 1.00 6.60 H new ATOM 0 HG LEU A 56 -4.409 -5.363 -2.295 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -4.838 -3.291 -3.613 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -5.804 -4.687 -4.146 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -6.558 -3.405 -3.169 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -3.966 -3.139 -1.369 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.551 -3.192 -0.561 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -4.300 -4.389 -0.148 1.00 9.85 H new ATOM 904 N SER A 57 -7.698 -8.480 -1.116 1.00 8.92 N ATOM 905 CA SER A 57 -8.644 -9.417 -0.593 1.00 9.00 C ATOM 906 C SER A 57 -8.079 -10.529 0.222 1.00 9.44 C ATOM 907 O SER A 57 -8.689 -10.899 1.224 1.00 10.91 O ATOM 908 CB SER A 57 -9.565 -10.067 -1.639 1.00 10.32 C ATOM 909 OG SER A 57 -8.759 -10.730 -2.602 1.00 13.59 O ATOM 0 H SER A 57 -7.810 -8.380 -2.125 1.00 8.92 H new ATOM 0 HA SER A 57 -9.216 -8.751 0.053 1.00 9.00 H new ATOM 0 HB2 SER A 57 -10.241 -10.775 -1.160 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.184 -9.310 -2.120 1.00 10.32 H new ATOM 0 HG SER A 57 -9.333 -11.151 -3.275 1.00 13.59 H new ATOM 915 N ASP A 58 -6.940 -11.168 -0.101 1.00 9.11 N ATOM 916 CA ASP A 58 -6.354 -12.284 0.573 1.00 7.91 C ATOM 917 C ASP A 58 -5.734 -12.024 1.902 1.00 9.12 C ATOM 918 O ASP A 58 -5.532 -12.882 2.760 1.00 8.61 O ATOM 919 CB ASP A 58 -5.257 -12.798 -0.376 1.00 8.41 C ATOM 920 CG ASP A 58 -4.607 -14.067 0.157 1.00 11.50 C ATOM 921 OD1 ASP A 58 -5.328 -15.100 0.178 1.00 10.05 O ATOM 922 OD2 ASP A 58 -3.399 -14.058 0.514 1.00 11.70 O ATOM 0 H ASP A 58 -6.383 -10.876 -0.904 1.00 9.11 H new ATOM 0 HA ASP A 58 -7.162 -12.982 0.793 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -5.687 -12.993 -1.358 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -4.498 -12.027 -0.508 1.00 8.41 H new ATOM 927 N TYR A 59 -5.407 -10.740 2.136 1.00 7.97 N ATOM 928 CA TYR A 59 -4.913 -10.202 3.366 1.00 8.45 C ATOM 929 C TYR A 59 -6.033 -9.709 4.217 1.00 10.98 C ATOM 930 O TYR A 59 -5.842 -9.314 5.366 1.00 12.95 O ATOM 931 CB TYR A 59 -3.941 -9.054 3.049 1.00 7.94 C ATOM 932 CG TYR A 59 -2.600 -9.684 2.901 1.00 6.91 C ATOM 933 CD1 TYR A 59 -1.986 -10.178 4.028 1.00 6.98 C ATOM 934 CD2 TYR A 59 -1.843 -9.481 1.771 1.00 4.59 C ATOM 935 CE1 TYR A 59 -0.663 -10.541 3.939 1.00 6.52 C ATOM 936 CE2 TYR A 59 -0.508 -9.792 1.657 1.00 5.39 C ATOM 937 CZ TYR A 59 0.072 -10.273 2.808 1.00 6.76 C ATOM 938 OH TYR A 59 1.452 -10.548 2.900 1.00 7.63 O ATOM 0 H TYR A 59 -5.495 -10.027 1.412 1.00 7.97 H new ATOM 0 HA TYR A 59 -4.394 -10.985 3.919 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -4.232 -8.537 2.135 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -3.938 -8.313 3.848 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -2.528 -10.278 4.957 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -2.332 -9.046 0.912 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -0.193 -11.045 4.771 1.00 6.52 H new ATOM 0 HE2 TYR A 59 0.042 -9.668 0.736 1.00 5.39 H new ATOM 0 HH TYR A 59 1.882 -9.876 3.469 1.00 7.63 H new ATOM 948 N ASN A 60 -7.233 -9.860 3.628 1.00 12.38 N ATOM 949 CA ASN A 60 -8.403 -9.146 4.034 1.00 13.94 C ATOM 950 C ASN A 60 -8.199 -7.694 4.300 1.00 14.16 C ATOM 951 O ASN A 60 -8.331 -7.275 5.449 1.00 14.26 O ATOM 952 CB ASN A 60 -9.138 -9.886 5.164 1.00 19.23 C ATOM 953 CG ASN A 60 -9.424 -11.328 4.769 1.00 22.65 C ATOM 954 OD1 ASN A 60 -10.132 -11.572 3.793 1.00 25.45 O ATOM 955 ND2 ASN A 60 -8.813 -12.263 5.544 1.00 24.09 N ATOM 0 H ASN A 60 -7.394 -10.497 2.847 1.00 12.38 H new ATOM 0 HA ASN A 60 -9.062 -9.137 3.166 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -8.534 -9.866 6.071 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -10.073 -9.374 5.392 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -8.926 -13.254 5.332 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -8.241 -11.973 6.337 1.00 24.09 H new ATOM 962 N ILE A 61 -7.816 -6.883 3.298 1.00 11.08 N ATOM 963 CA ILE A 61 -7.820 -5.455 3.382 1.00 11.78 C ATOM 964 C ILE A 61 -9.186 -5.004 2.994 1.00 13.74 C ATOM 965 O ILE A 61 -9.792 -5.455 2.024 1.00 14.60 O ATOM 966 CB ILE A 61 -6.722 -4.812 2.587 1.00 11.80 C ATOM 967 CG1 ILE A 61 -5.405 -5.251 3.250 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.841 -3.288 2.421 1.00 13.29 C ATOM 969 CD1 ILE A 61 -4.117 -5.179 2.432 1.00 11.42 C ATOM 0 H ILE A 61 -7.492 -7.234 2.397 1.00 11.08 H new ATOM 0 HA ILE A 61 -7.601 -5.135 4.401 1.00 11.78 H new ATOM 0 HB ILE A 61 -6.779 -5.148 1.552 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -5.265 -4.642 4.143 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -5.529 -6.282 3.583 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.001 -2.919 1.832 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.774 -3.049 1.911 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.832 -2.813 3.402 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -3.280 -5.522 3.040 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -4.210 -5.814 1.551 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -3.941 -4.149 2.120 1.00 11.42 H new ATOM 981 N GLN A 62 -9.836 -4.184 3.840 1.00 13.97 N ATOM 982 CA GLN A 62 -11.214 -3.803 3.818 1.00 15.52 C ATOM 983 C GLN A 62 -11.235 -2.314 3.778 1.00 13.94 C ATOM 984 O GLN A 62 -10.242 -1.588 3.748 1.00 12.15 O ATOM 985 CB GLN A 62 -11.882 -4.367 5.083 1.00 19.53 C ATOM 986 CG GLN A 62 -12.115 -5.879 5.046 1.00 26.38 C ATOM 987 CD GLN A 62 -12.950 -6.377 6.217 1.00 30.61 C ATOM 988 OE1 GLN A 62 -12.405 -6.733 7.260 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.307 -6.392 6.122 1.00 32.71 N ATOM 0 H GLN A 62 -9.343 -3.745 4.618 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.760 -4.191 2.958 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.261 -4.127 5.946 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -12.839 -3.866 5.229 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.613 -6.142 4.113 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.152 -6.390 5.049 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.761 -6.097 5.258 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.870 -6.698 6.915 1.00 32.71 H new ATOM 998 N LYS A 63 -12.434 -1.706 3.746 1.00 11.73 N ATOM 999 CA LYS A 63 -12.620 -0.302 3.548 1.00 11.97 C ATOM 1000 C LYS A 63 -12.106 0.486 4.703 1.00 10.41 C ATOM 1001 O LYS A 63 -12.196 0.082 5.861 1.00 9.59 O ATOM 1002 CB LYS A 63 -14.119 -0.043 3.320 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.008 -0.311 4.536 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.427 -0.498 3.996 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.505 -0.687 5.065 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.762 0.501 5.909 1.00 25.97 N ATOM 0 H LYS A 63 -13.311 -2.214 3.863 1.00 11.73 H new ATOM 0 HA LYS A 63 -12.051 0.022 2.676 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -14.252 0.994 3.012 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.460 -0.667 2.494 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.676 -1.200 5.073 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.966 0.520 5.240 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.686 0.370 3.389 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.437 -1.364 3.334 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -18.435 -0.974 4.575 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.215 -1.517 5.710 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.505 0.280 6.602 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.890 0.767 6.409 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -18.072 1.292 5.310 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.573 1.683 4.398 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.956 2.530 5.371 1.00 10.94 C ATOM 1022 C GLU A 64 -9.910 1.904 6.228 1.00 9.74 C ATOM 1023 O GLU A 64 -9.556 2.430 7.283 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.958 3.263 6.279 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.943 4.175 5.547 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.883 4.808 6.563 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.488 5.133 7.715 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -15.078 4.881 6.172 1.00 31.72 O ATOM 0 H GLU A 64 -11.571 2.071 3.455 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.448 3.245 4.724 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.523 2.522 6.844 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.402 3.859 7.002 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -12.404 4.949 5.000 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -13.512 3.603 4.814 1.00 24.16 H new ATOM 1035 N SER A 65 -9.231 0.849 5.743 1.00 6.85 N ATOM 1036 CA SER A 65 -8.044 0.294 6.316 1.00 6.90 C ATOM 1037 C SER A 65 -6.946 1.289 6.470 1.00 4.72 C ATOM 1038 O SER A 65 -6.649 2.062 5.560 1.00 3.91 O ATOM 1039 CB SER A 65 -7.508 -0.957 5.601 1.00 7.28 C ATOM 1040 OG SER A 65 -8.492 -1.958 5.814 1.00 10.56 O ATOM 0 H SER A 65 -9.529 0.355 4.902 1.00 6.85 H new ATOM 0 HA SER A 65 -8.376 -0.020 7.305 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.361 -0.770 4.537 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.543 -1.260 6.008 1.00 7.28 H new ATOM 0 HG SER A 65 -9.229 -1.832 5.181 1.00 10.56 H new ATOM 1046 N THR A 66 -6.123 1.175 7.527 1.00 4.48 N ATOM 1047 CA THR A 66 -4.892 1.882 7.693 1.00 3.80 C ATOM 1048 C THR A 66 -3.681 1.095 7.324 1.00 4.60 C ATOM 1049 O THR A 66 -3.467 0.021 7.883 1.00 5.33 O ATOM 1050 CB THR A 66 -4.705 2.356 9.104 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.817 3.116 9.554 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.403 3.128 9.377 1.00 3.40 C ATOM 0 H THR A 66 -6.329 0.554 8.310 1.00 4.48 H new ATOM 0 HA THR A 66 -4.982 2.723 7.006 1.00 3.80 H new ATOM 0 HB THR A 66 -4.627 1.431 9.676 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.662 3.407 10.477 1.00 2.15 H new ATOM 0 HG21 THR A 66 -3.369 3.424 10.425 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.548 2.491 9.152 1.00 3.40 H new ATOM 0 HG23 THR A 66 -3.368 4.017 8.748 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.868 1.552 6.355 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.590 0.959 6.112 1.00 3.85 C ATOM 1062 C LEU A 67 -0.497 1.888 6.516 1.00 3.80 C ATOM 1063 O LEU A 67 -0.742 3.082 6.681 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.478 0.611 4.618 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.254 -0.617 4.110 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.778 -0.658 4.307 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.934 -0.881 2.628 1.00 8.12 C ATOM 0 H LEU A 67 -3.096 2.333 5.739 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.492 0.050 6.706 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.810 1.478 4.046 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.423 0.461 4.387 1.00 7.18 H new ATOM 0 HG LEU A 67 -1.888 -1.403 4.771 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.173 -1.587 3.895 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.009 -0.605 5.371 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.234 0.189 3.794 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.491 -1.753 2.285 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.218 -0.012 2.034 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -0.866 -1.065 2.514 1.00 8.12 H new ATOM 1079 N HIS A 68 0.718 1.353 6.733 1.00 2.94 N ATOM 1080 CA HIS A 68 1.818 2.211 7.044 1.00 4.17 C ATOM 1081 C HIS A 68 2.688 2.065 5.843 1.00 5.32 C ATOM 1082 O HIS A 68 2.958 0.933 5.443 1.00 7.70 O ATOM 1083 CB HIS A 68 2.510 1.877 8.376 1.00 5.57 C ATOM 1084 CG HIS A 68 1.416 1.595 9.362 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.989 2.578 10.231 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.870 0.420 9.775 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.184 1.945 11.126 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.036 0.663 10.848 1.00 16.30 N ATOM 0 H HIS A 68 0.936 0.357 6.695 1.00 2.94 H new ATOM 0 HA HIS A 68 1.520 3.244 7.222 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.167 1.014 8.267 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.130 2.709 8.711 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.059 -0.548 9.334 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.281 2.435 11.968 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.567 -0.007 11.325 1.00 16.30 H new ATOM 1096 N LEU A 69 3.213 3.148 5.244 1.00 5.29 N ATOM 1097 CA LEU A 69 4.260 3.156 4.269 1.00 3.97 C ATOM 1098 C LEU A 69 5.579 3.568 4.824 1.00 5.07 C ATOM 1099 O LEU A 69 5.716 4.677 5.338 1.00 4.34 O ATOM 1100 CB LEU A 69 3.952 4.034 3.043 1.00 6.08 C ATOM 1101 CG LEU A 69 5.084 4.271 2.030 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.657 3.074 1.252 1.00 9.96 C ATOM 1103 CD2 LEU A 69 4.653 5.468 1.165 1.00 6.87 C ATOM 0 H LEU A 69 2.880 4.088 5.458 1.00 5.29 H new ATOM 0 HA LEU A 69 4.317 2.115 3.950 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.114 3.584 2.510 1.00 6.08 H new ATOM 0 HB3 LEU A 69 3.615 5.006 3.403 1.00 6.08 H new ATOM 0 HG LEU A 69 5.986 4.487 2.603 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.445 3.419 0.583 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.068 2.348 1.953 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.864 2.606 0.668 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.425 5.679 0.426 1.00 6.87 H new ATOM 0 HD22 LEU A 69 3.719 5.231 0.656 1.00 6.87 H new ATOM 0 HD23 LEU A 69 4.509 6.342 1.800 1.00 6.87 H new ATOM 1115 N VAL A 70 6.520 2.610 4.747 1.00 4.29 N ATOM 1116 CA VAL A 70 7.829 2.688 5.318 1.00 6.26 C ATOM 1117 C VAL A 70 8.759 2.644 4.154 1.00 9.22 C ATOM 1118 O VAL A 70 8.697 1.757 3.304 1.00 9.36 O ATOM 1119 CB VAL A 70 8.133 1.560 6.257 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.583 1.630 6.766 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.120 1.408 7.405 1.00 8.54 C ATOM 0 H VAL A 70 6.357 1.730 4.258 1.00 4.29 H new ATOM 0 HA VAL A 70 7.925 3.593 5.917 1.00 6.26 H new ATOM 0 HB VAL A 70 8.027 0.648 5.669 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.771 0.798 7.445 1.00 9.76 H new ATOM 0 HG12 VAL A 70 10.269 1.571 5.921 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.738 2.571 7.294 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.411 0.570 8.039 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.102 2.322 7.998 1.00 8.54 H new ATOM 0 HG23 VAL A 70 6.128 1.223 6.993 1.00 8.54 H new ATOM 1131 N LEU A 71 9.631 3.656 3.998 1.00 12.71 N ATOM 1132 CA LEU A 71 10.474 3.768 2.848 1.00 16.06 C ATOM 1133 C LEU A 71 11.859 3.265 3.068 1.00 18.09 C ATOM 1134 O LEU A 71 12.470 3.664 4.058 1.00 19.26 O ATOM 1135 CB LEU A 71 10.719 5.225 2.420 1.00 17.10 C ATOM 1136 CG LEU A 71 9.440 5.974 2.008 1.00 19.37 C ATOM 1137 CD1 LEU A 71 9.798 7.448 1.755 1.00 19.57 C ATOM 1138 CD2 LEU A 71 8.660 5.300 0.867 1.00 17.51 C ATOM 0 H LEU A 71 9.753 4.406 4.678 1.00 12.71 H new ATOM 0 HA LEU A 71 9.925 3.185 2.108 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.194 5.761 3.242 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.420 5.236 1.585 1.00 17.10 H new ATOM 0 HG LEU A 71 8.724 5.931 2.829 1.00 19.37 H new ATOM 0 HD11 LEU A 71 8.902 7.995 1.461 1.00 19.57 H new ATOM 0 HD12 LEU A 71 10.207 7.885 2.666 1.00 19.57 H new ATOM 0 HD13 LEU A 71 10.539 7.511 0.958 1.00 19.57 H new ATOM 0 HD21 LEU A 71 7.772 5.889 0.636 1.00 17.51 H new ATOM 0 HD22 LEU A 71 9.293 5.235 -0.018 1.00 17.51 H new ATOM 0 HD23 LEU A 71 8.361 4.298 1.173 1.00 17.51 H new ATOM 1150 N ARG A 72 12.467 2.437 2.199 1.00 21.47 N ATOM 1151 CA ARG A 72 13.750 1.834 2.385 1.00 25.83 C ATOM 1152 C ARG A 72 14.798 2.325 1.446 1.00 27.74 C ATOM 1153 O ARG A 72 14.658 3.306 0.717 1.00 30.65 O ATOM 1154 CB ARG A 72 13.638 0.315 2.174 1.00 28.49 C ATOM 1155 CG ARG A 72 12.501 -0.224 3.045 1.00 31.79 C ATOM 1156 CD ARG A 72 12.439 -1.752 3.038 1.00 34.05 C ATOM 1157 NE ARG A 72 13.719 -2.250 3.617 1.00 35.08 N ATOM 1158 CZ ARG A 72 14.528 -3.200 3.064 1.00 34.67 C ATOM 1159 NH1 ARG A 72 14.141 -4.058 2.075 1.00 35.02 N ATOM 1160 NH2 ARG A 72 15.794 -3.473 3.496 1.00 34.97 N ATOM 0 H ARG A 72 12.036 2.173 1.313 1.00 21.47 H new ATOM 0 HA ARG A 72 14.051 2.101 3.398 1.00 25.83 H new ATOM 0 HB2 ARG A 72 13.446 0.093 1.124 1.00 28.49 H new ATOM 0 HB3 ARG A 72 14.577 -0.172 2.436 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.632 0.127 4.068 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.552 0.178 2.689 1.00 31.79 H new ATOM 0 HD2 ARG A 72 11.590 -2.105 3.623 1.00 34.05 H new ATOM 0 HD3 ARG A 72 12.305 -2.127 2.023 1.00 34.05 H new ATOM 0 HE ARG A 72 14.017 -1.845 4.505 1.00 35.08 H new ATOM 0 HH11 ARG A 72 13.192 -4.013 1.703 1.00 35.02 H new ATOM 0 HH12 ARG A 72 14.800 -4.744 1.708 1.00 35.02 H new ATOM 0 HH21 ARG A 72 16.189 -2.952 4.279 1.00 34.97 H new ATOM 0 HH22 ARG A 72 16.345 -4.198 3.036 1.00 34.97 H new ATOM 1174 N LEU A 73 16.042 1.815 1.463 1.00 28.93 N ATOM 1175 CA LEU A 73 17.135 2.163 0.608 1.00 30.76 C ATOM 1176 C LEU A 73 16.961 1.416 -0.669 1.00 32.18 C ATOM 1177 O LEU A 73 15.993 0.670 -0.812 1.00 32.31 O ATOM 1178 CB LEU A 73 18.500 1.908 1.270 1.00 30.53 C ATOM 1179 CG LEU A 73 18.692 2.616 2.621 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.956 2.255 3.418 1.00 29.11 C ATOM 1181 CD2 LEU A 73 18.578 4.150 2.588 1.00 29.57 C ATOM 0 H LEU A 73 16.305 1.095 2.136 1.00 28.93 H new ATOM 0 HA LEU A 73 17.127 3.234 0.407 1.00 30.76 H new ATOM 0 HB2 LEU A 73 18.625 0.835 1.415 1.00 30.53 H new ATOM 0 HB3 LEU A 73 19.287 2.232 0.589 1.00 30.53 H new ATOM 0 HG LEU A 73 17.833 2.200 3.147 1.00 30.16 H new ATOM 0 HD11 LEU A 73 19.973 2.821 4.349 1.00 29.11 H new ATOM 0 HD12 LEU A 73 19.953 1.188 3.642 1.00 29.11 H new ATOM 0 HD13 LEU A 73 20.840 2.499 2.829 1.00 29.11 H new ATOM 0 HD21 LEU A 73 18.730 4.548 3.591 1.00 29.57 H new ATOM 0 HD22 LEU A 73 19.336 4.557 1.918 1.00 29.57 H new ATOM 0 HD23 LEU A 73 17.588 4.434 2.231 1.00 29.57 H new ATOM 1193 N ARG A 74 17.838 1.496 -1.686 1.00 33.82 N ATOM 1194 CA ARG A 74 17.875 0.746 -2.902 1.00 35.33 C ATOM 1195 C ARG A 74 18.742 -0.457 -2.752 1.00 36.22 C ATOM 1196 O ARG A 74 19.930 -0.475 -3.070 1.00 36.70 O ATOM 1197 CB ARG A 74 18.466 1.578 -4.053 1.00 36.91 C ATOM 1198 CG ARG A 74 17.559 2.720 -4.515 1.00 38.62 C ATOM 1199 CD ARG A 74 18.318 3.661 -5.453 1.00 39.75 C ATOM 1200 NE ARG A 74 17.467 4.853 -5.725 1.00 41.13 N ATOM 1201 CZ ARG A 74 16.537 4.972 -6.717 1.00 41.91 C ATOM 1202 NH1 ARG A 74 16.475 3.995 -7.669 1.00 42.75 N ATOM 1203 NH2 ARG A 74 15.796 6.113 -6.824 1.00 41.93 N ATOM 0 H ARG A 74 18.608 2.164 -1.647 1.00 33.82 H new ATOM 0 HA ARG A 74 16.846 0.463 -3.124 1.00 35.33 H new ATOM 0 HB2 ARG A 74 19.423 1.992 -3.736 1.00 36.91 H new ATOM 0 HB3 ARG A 74 18.667 0.921 -4.899 1.00 36.91 H new ATOM 0 HG2 ARG A 74 16.685 2.315 -5.026 1.00 38.62 H new ATOM 0 HG3 ARG A 74 17.194 3.275 -3.651 1.00 38.62 H new ATOM 0 HD2 ARG A 74 19.262 3.966 -5.000 1.00 39.75 H new ATOM 0 HD3 ARG A 74 18.562 3.150 -6.385 1.00 39.75 H new ATOM 0 HE ARG A 74 17.591 5.658 -5.111 1.00 41.13 H new ATOM 0 HH11 ARG A 74 17.114 3.201 -7.628 1.00 42.75 H new ATOM 0 HH12 ARG A 74 15.789 4.059 -8.422 1.00 42.75 H new ATOM 0 HH21 ARG A 74 15.937 6.877 -6.163 1.00 41.93 H new ATOM 0 HH22 ARG A 74 15.101 6.202 -7.565 1.00 41.93 H new ATOM 1217 N GLY A 75 18.254 -1.573 -2.183 1.00 36.31 N ATOM 1218 CA GLY A 75 19.068 -2.712 -1.890 1.00 36.07 C ATOM 1219 C GLY A 75 18.284 -3.978 -1.845 1.00 36.16 C ATOM 1220 O GLY A 75 18.546 -4.811 -2.712 1.00 36.26 O ATOM 0 H GLY A 75 17.275 -1.687 -1.921 1.00 36.31 H new ATOM 0 HA2 GLY A 75 19.850 -2.799 -2.644 1.00 36.07 H new ATOM 0 HA3 GLY A 75 19.565 -2.562 -0.932 1.00 36.07 H new ATOM 1224 N GLY A 76 17.372 -4.216 -0.886 1.00 36.05 N ATOM 1225 CA GLY A 76 16.730 -5.483 -0.718 1.00 36.19 C ATOM 1226 C GLY A 76 16.306 -5.727 0.723 1.00 36.20 C ATOM 1227 O GLY A 76 16.967 -5.198 1.656 1.00 36.13 O ATOM 1228 OXT GLY A 76 15.229 -6.348 0.928 1.00 36.27 O ATOM 0 H GLY A 76 17.074 -3.512 -0.211 1.00 36.05 H new ATOM 0 HA2 GLY A 76 15.855 -5.533 -1.366 1.00 36.19 H new ATOM 0 HA3 GLY A 76 17.407 -6.276 -1.035 1.00 36.19 H new TER 1232 GLY A 76