USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 124:sc= 0.897 USER MOD Set 1.2: A 57 SER OG : rot -83:sc= 1.77 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -166:sc= 0.994 (180deg=-0.0605) USER MOD Set 2.2: A 12 THR OG1 : rot 140:sc= 0.936 USER MOD Single : A 1 MET CE :methyl 146:sc= -0.371 (180deg=-1.26) USER MOD Single : A 1 MET N :NH3+ 175:sc= 1.2 (180deg=1.18) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.18) 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+ -151:sc= 0.877 (180deg=-1.39!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0137 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 2.31 (180deg=2.13) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.726 K(o=-0.73,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.511 K(o=-0.51,f=-2.2) USER MOD Single : A 41 GLN : amide:sc= -0.032 K(o=-0.032,f=-4.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.179 USER MOD Single : A 60 ASN : amide:sc=-0.00199 X(o=-0.002,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 177:sc= 1.01 (180deg=0.935) USER MOD Single : A 65 SER OG : rot 109:sc= 1.19 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc=-0.00831 X(o=-0.0083,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.687 0.986 -1.197 1.00 9.67 N ATOM 2 CA MET A 1 -13.560 1.534 0.171 1.00 10.38 C ATOM 3 C MET A 1 -12.271 2.276 0.262 1.00 9.62 C ATOM 4 O MET A 1 -11.261 1.898 -0.329 1.00 9.62 O ATOM 5 CB MET A 1 -13.607 0.430 1.240 1.00 13.77 C ATOM 6 CG MET A 1 -12.471 -0.594 1.224 1.00 16.29 C ATOM 7 SD MET A 1 -12.424 -1.671 2.688 1.00 17.17 S ATOM 8 CE MET A 1 -10.660 -2.000 2.409 1.00 16.11 C ATOM 0 H1 MET A 1 -14.540 0.394 -1.256 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.761 1.768 -1.879 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.850 0.411 -1.420 1.00 9.67 H new ATOM 0 HA MET A 1 -14.403 2.199 0.361 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.621 0.907 2.220 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.550 -0.107 1.133 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.567 -1.214 0.333 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.521 -0.066 1.144 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.156 -2.117 3.368 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.548 -2.914 1.826 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.216 -1.166 1.865 1.00 16.11 H new ATOM 20 N GLN A 2 -12.258 3.420 0.970 1.00 9.27 N ATOM 21 CA GLN A 2 -11.192 4.366 1.087 1.00 9.07 C ATOM 22 C GLN A 2 -10.220 3.928 2.128 1.00 8.72 C ATOM 23 O GLN A 2 -10.596 3.798 3.291 1.00 8.22 O ATOM 24 CB GLN A 2 -11.714 5.767 1.447 1.00 14.46 C ATOM 25 CG GLN A 2 -12.754 6.279 0.448 1.00 17.01 C ATOM 26 CD GLN A 2 -13.275 7.634 0.907 1.00 20.10 C ATOM 27 OE1 GLN A 2 -12.538 8.612 1.024 1.00 21.89 O ATOM 28 NE2 GLN A 2 -14.601 7.767 1.177 1.00 19.49 N ATOM 0 H GLN A 2 -13.073 3.708 1.511 1.00 9.27 H new ATOM 0 HA GLN A 2 -10.699 4.417 0.116 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -12.154 5.742 2.444 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.877 6.464 1.485 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -12.310 6.365 -0.544 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -13.577 5.569 0.368 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -15.223 6.964 1.084 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -14.973 8.670 1.472 1.00 19.49 H new ATOM 37 N ILE A 3 -8.959 3.608 1.784 1.00 5.87 N ATOM 38 CA ILE A 3 -7.987 3.268 2.776 1.00 5.07 C ATOM 39 C ILE A 3 -6.912 4.284 2.596 1.00 4.01 C ATOM 40 O ILE A 3 -6.782 4.892 1.535 1.00 4.61 O ATOM 41 CB ILE A 3 -7.405 1.887 2.697 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.808 1.484 1.338 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.554 0.886 2.902 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.388 1.945 1.016 1.00 10.83 C ATOM 0 H ILE A 3 -8.614 3.585 0.824 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.471 3.269 3.753 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.608 1.879 3.441 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.829 0.396 1.273 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -7.468 1.863 0.557 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -8.164 -0.131 2.850 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -9.010 1.051 3.878 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -9.303 1.027 2.123 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -5.104 1.586 0.027 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -5.347 3.034 1.032 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -4.698 1.544 1.759 1.00 10.83 H new ATOM 56 N PHE A 4 -6.079 4.610 3.600 1.00 4.55 N ATOM 57 CA PHE A 4 -5.071 5.623 3.539 1.00 4.68 C ATOM 58 C PHE A 4 -3.776 4.922 3.315 1.00 5.30 C ATOM 59 O PHE A 4 -3.478 3.908 3.944 1.00 5.58 O ATOM 60 CB PHE A 4 -5.061 6.384 4.876 1.00 4.83 C ATOM 61 CG PHE A 4 -6.371 7.032 5.167 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.953 7.865 4.241 1.00 6.69 C ATOM 63 CD2 PHE A 4 -7.075 6.578 6.257 1.00 8.34 C ATOM 64 CE1 PHE A 4 -8.237 8.300 4.474 1.00 9.10 C ATOM 65 CE2 PHE A 4 -8.327 7.095 6.492 1.00 10.61 C ATOM 66 CZ PHE A 4 -8.950 7.921 5.586 1.00 8.90 C ATOM 0 H PHE A 4 -6.111 4.140 4.505 1.00 4.55 H new ATOM 0 HA PHE A 4 -5.251 6.342 2.739 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.812 5.694 5.682 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -4.279 7.143 4.854 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -6.417 8.170 3.355 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -6.654 5.832 6.914 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -8.701 8.962 3.758 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -8.835 6.846 7.412 1.00 10.61 H new ATOM 0 HZ PHE A 4 -9.963 8.260 5.743 1.00 8.90 H new ATOM 76 N VAL A 5 -2.951 5.428 2.381 1.00 4.44 N ATOM 77 CA VAL A 5 -1.564 5.081 2.391 1.00 3.87 C ATOM 78 C VAL A 5 -0.762 6.299 2.699 1.00 4.93 C ATOM 79 O VAL A 5 -0.773 7.253 1.923 1.00 6.84 O ATOM 80 CB VAL A 5 -1.065 4.490 1.106 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.381 3.992 1.267 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.990 3.309 0.763 1.00 9.13 C ATOM 0 H VAL A 5 -3.235 6.063 1.635 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.449 4.310 3.152 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.072 5.238 0.313 1.00 2.99 H new ATOM 0 HG11 VAL A 5 0.726 3.566 0.325 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.024 4.827 1.546 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.419 3.229 2.045 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.662 2.848 -0.169 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.952 2.572 1.565 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -3.013 3.669 0.649 1.00 9.13 H new ATOM 92 N LYS A 6 -0.020 6.302 3.820 1.00 6.04 N ATOM 93 CA LYS A 6 0.763 7.419 4.252 1.00 6.12 C ATOM 94 C LYS A 6 2.197 7.264 3.878 1.00 6.57 C ATOM 95 O LYS A 6 2.911 6.417 4.412 1.00 5.76 O ATOM 96 CB LYS A 6 0.636 7.592 5.775 1.00 7.45 C ATOM 97 CG LYS A 6 1.306 8.857 6.317 1.00 11.12 C ATOM 98 CD LYS A 6 0.725 9.215 7.686 1.00 14.54 C ATOM 99 CE LYS A 6 1.112 10.615 8.168 1.00 18.84 C ATOM 100 NZ LYS A 6 0.130 11.480 7.477 1.00 20.55 N ATOM 0 H LYS A 6 0.037 5.500 4.448 1.00 6.04 H new ATOM 0 HA LYS A 6 0.380 8.307 3.749 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.421 7.611 6.041 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.073 6.723 6.267 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.382 8.701 6.399 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.156 9.683 5.622 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.362 9.143 7.640 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.063 8.481 8.418 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.039 10.705 9.252 1.00 18.84 H new ATOM 0 HE3 LYS A 6 2.137 10.868 7.896 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.437 12.472 7.539 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.063 11.200 6.478 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.801 11.377 7.928 1.00 20.55 H new ATOM 114 N THR A 7 2.751 8.152 3.033 1.00 7.41 N ATOM 115 CA THR A 7 4.165 8.332 2.921 1.00 7.48 C ATOM 116 C THR A 7 4.738 9.163 4.017 1.00 8.75 C ATOM 117 O THR A 7 4.237 10.264 4.241 1.00 8.58 O ATOM 118 CB THR A 7 4.622 8.867 1.596 1.00 9.61 C ATOM 119 OG1 THR A 7 4.021 8.107 0.558 1.00 11.78 O ATOM 120 CG2 THR A 7 6.117 8.622 1.331 1.00 9.17 C ATOM 0 H THR A 7 2.207 8.756 2.417 1.00 7.41 H new ATOM 0 HA THR A 7 4.551 7.317 3.010 1.00 7.48 H new ATOM 0 HB THR A 7 4.375 9.929 1.616 1.00 9.61 H new ATOM 0 HG1 THR A 7 4.314 8.452 -0.311 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.386 9.032 0.357 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.709 9.110 2.106 1.00 9.17 H new ATOM 0 HG23 THR A 7 6.318 7.551 1.342 1.00 9.17 H new ATOM 128 N LEU A 8 5.781 8.642 4.688 1.00 9.84 N ATOM 129 CA LEU A 8 6.411 9.223 5.833 1.00 14.15 C ATOM 130 C LEU A 8 7.215 10.360 5.302 1.00 17.37 C ATOM 131 O LEU A 8 6.940 11.503 5.665 1.00 17.01 O ATOM 132 CB LEU A 8 7.234 8.139 6.550 1.00 16.63 C ATOM 133 CG LEU A 8 6.532 7.308 7.636 1.00 18.88 C ATOM 134 CD1 LEU A 8 5.229 6.772 7.019 1.00 18.59 C ATOM 135 CD2 LEU A 8 7.406 6.197 8.242 1.00 19.31 C ATOM 0 H LEU A 8 6.211 7.759 4.413 1.00 9.84 H new ATOM 0 HA LEU A 8 5.720 9.602 6.586 1.00 14.15 H new ATOM 0 HB2 LEU A 8 7.613 7.451 5.794 1.00 16.63 H new ATOM 0 HB3 LEU A 8 8.100 8.621 7.004 1.00 16.63 H new ATOM 0 HG LEU A 8 6.318 7.945 8.494 1.00 18.88 H new ATOM 0 HD11 LEU A 8 4.696 6.174 7.758 1.00 18.59 H new ATOM 0 HD12 LEU A 8 4.602 7.608 6.709 1.00 18.59 H new ATOM 0 HD13 LEU A 8 5.464 6.154 6.153 1.00 18.59 H new ATOM 0 HD21 LEU A 8 6.836 5.658 8.999 1.00 19.31 H new ATOM 0 HD22 LEU A 8 7.711 5.505 7.457 1.00 19.31 H new ATOM 0 HD23 LEU A 8 8.291 6.639 8.700 1.00 19.31 H new ATOM 147 N THR A 9 8.172 10.082 4.400 1.00 18.33 N ATOM 148 CA THR A 9 8.804 11.139 3.672 1.00 19.24 C ATOM 149 C THR A 9 8.073 11.502 2.426 1.00 19.48 C ATOM 150 O THR A 9 8.543 11.194 1.331 1.00 23.14 O ATOM 151 CB THR A 9 10.271 11.011 3.389 1.00 18.97 C ATOM 152 OG1 THR A 9 10.999 10.602 4.537 1.00 20.24 O ATOM 153 CG2 THR A 9 10.741 12.406 2.944 1.00 19.70 C ATOM 0 H THR A 9 8.504 9.144 4.177 1.00 18.33 H new ATOM 0 HA THR A 9 8.740 11.952 4.395 1.00 19.24 H new ATOM 0 HB THR A 9 10.443 10.252 2.626 1.00 18.97 H new ATOM 0 HG1 THR A 9 11.950 10.528 4.312 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.808 12.377 2.722 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.193 12.707 2.051 1.00 19.70 H new ATOM 0 HG23 THR A 9 10.556 13.124 3.743 1.00 19.70 H new ATOM 161 N GLY A 10 6.900 12.148 2.545 1.00 19.43 N ATOM 162 CA GLY A 10 6.111 12.431 1.386 1.00 18.74 C ATOM 163 C GLY A 10 4.816 13.042 1.799 1.00 17.62 C ATOM 164 O GLY A 10 4.797 13.943 2.636 1.00 19.74 O ATOM 0 H GLY A 10 6.502 12.470 3.427 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.650 13.109 0.724 1.00 18.74 H new ATOM 0 HA3 GLY A 10 5.929 11.514 0.825 1.00 18.74 H new ATOM 168 N LYS A 11 3.634 12.567 1.367 1.00 13.56 N ATOM 169 CA LYS A 11 2.294 12.913 1.726 1.00 11.91 C ATOM 170 C LYS A 11 1.359 11.792 2.025 1.00 10.18 C ATOM 171 O LYS A 11 1.705 10.627 1.836 1.00 9.10 O ATOM 172 CB LYS A 11 1.676 13.957 0.781 1.00 13.43 C ATOM 173 CG LYS A 11 1.625 13.585 -0.702 1.00 16.69 C ATOM 174 CD LYS A 11 0.715 14.553 -1.461 1.00 17.92 C ATOM 175 CE LYS A 11 0.326 14.046 -2.851 1.00 20.81 C ATOM 176 NZ LYS A 11 1.597 13.795 -3.567 1.00 21.93 N ATOM 0 H LYS A 11 3.625 11.831 0.661 1.00 13.56 H new ATOM 0 HA LYS A 11 2.429 13.377 2.703 1.00 11.91 H new ATOM 0 HB2 LYS A 11 0.660 14.163 1.117 1.00 13.43 H new ATOM 0 HB3 LYS A 11 2.239 14.885 0.882 1.00 13.43 H new ATOM 0 HG2 LYS A 11 2.629 13.611 -1.125 1.00 16.69 H new ATOM 0 HG3 LYS A 11 1.258 12.565 -0.816 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -0.189 14.725 -0.877 1.00 17.92 H new ATOM 0 HD3 LYS A 11 1.219 15.515 -1.559 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -0.268 13.135 -2.781 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -0.280 14.782 -3.379 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 1.453 13.929 -4.588 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 2.323 14.459 -3.230 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 1.910 12.820 -3.387 1.00 21.93 H new ATOM 190 N THR A 12 0.076 11.979 2.385 1.00 9.63 N ATOM 191 CA THR A 12 -0.819 10.891 2.630 1.00 9.85 C ATOM 192 C THR A 12 -1.761 10.779 1.481 1.00 11.66 C ATOM 193 O THR A 12 -2.504 11.714 1.186 1.00 12.33 O ATOM 194 CB THR A 12 -1.606 11.103 3.889 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.716 11.579 4.888 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.204 9.754 4.322 1.00 9.63 C ATOM 0 H THR A 12 -0.346 12.899 2.508 1.00 9.63 H new ATOM 0 HA THR A 12 -0.233 9.979 2.744 1.00 9.85 H new ATOM 0 HB THR A 12 -2.410 11.823 3.736 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.159 12.277 5.415 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.781 9.889 5.237 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.856 9.376 3.535 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.400 9.040 4.501 1.00 9.63 H new ATOM 204 N ILE A 13 -1.830 9.672 0.720 1.00 10.42 N ATOM 205 CA ILE A 13 -2.795 9.455 -0.313 1.00 11.84 C ATOM 206 C ILE A 13 -3.847 8.506 0.148 1.00 10.55 C ATOM 207 O ILE A 13 -3.596 7.659 1.003 1.00 11.92 O ATOM 208 CB ILE A 13 -2.120 8.995 -1.572 1.00 14.86 C ATOM 209 CG1 ILE A 13 -1.220 7.750 -1.503 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.371 10.213 -2.138 1.00 17.08 C ATOM 211 CD1 ILE A 13 -0.891 7.065 -2.829 1.00 16.46 C ATOM 0 H ILE A 13 -1.182 8.892 0.830 1.00 10.42 H new ATOM 0 HA ILE A 13 -3.293 10.397 -0.542 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.910 8.628 -2.227 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -0.282 8.034 -1.025 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.700 7.019 -0.853 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -0.860 9.931 -3.059 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -2.082 11.012 -2.348 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.639 10.561 -1.409 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -0.251 6.202 -2.644 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -1.814 6.736 -3.307 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -0.374 7.767 -3.483 1.00 16.46 H new ATOM 223 N THR A 14 -5.093 8.774 -0.283 1.00 9.39 N ATOM 224 CA THR A 14 -6.230 7.919 -0.134 1.00 9.63 C ATOM 225 C THR A 14 -6.379 7.161 -1.408 1.00 11.20 C ATOM 226 O THR A 14 -6.313 7.640 -2.538 1.00 11.63 O ATOM 227 CB THR A 14 -7.551 8.623 -0.039 1.00 10.38 C ATOM 228 OG1 THR A 14 -7.512 9.728 0.852 1.00 16.30 O ATOM 229 CG2 THR A 14 -8.614 7.665 0.523 1.00 11.66 C ATOM 0 H THR A 14 -5.320 9.643 -0.766 1.00 9.39 H new ATOM 0 HA THR A 14 -6.041 7.351 0.777 1.00 9.63 H new ATOM 0 HB THR A 14 -7.786 8.964 -1.047 1.00 10.38 H new ATOM 0 HG1 THR A 14 -8.393 10.156 0.881 1.00 16.30 H new ATOM 0 HG21 THR A 14 -9.571 8.182 0.590 1.00 11.66 H new ATOM 0 HG22 THR A 14 -8.712 6.803 -0.137 1.00 11.66 H new ATOM 0 HG23 THR A 14 -8.313 7.329 1.515 1.00 11.66 H new ATOM 237 N LEU A 15 -6.601 5.851 -1.197 1.00 8.29 N ATOM 238 CA LEU A 15 -6.869 4.951 -2.276 1.00 9.03 C ATOM 239 C LEU A 15 -8.183 4.272 -2.095 1.00 8.59 C ATOM 240 O LEU A 15 -8.533 3.884 -0.982 1.00 7.79 O ATOM 241 CB LEU A 15 -5.866 3.788 -2.363 1.00 11.08 C ATOM 242 CG LEU A 15 -4.427 4.284 -2.591 1.00 15.79 C ATOM 243 CD1 LEU A 15 -3.504 3.054 -2.551 1.00 15.27 C ATOM 244 CD2 LEU A 15 -4.199 4.976 -3.945 1.00 15.88 C ATOM 0 H LEU A 15 -6.595 5.414 -0.275 1.00 8.29 H new ATOM 0 HA LEU A 15 -6.823 5.582 -3.164 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -5.907 3.204 -1.443 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -6.153 3.122 -3.176 1.00 11.08 H new ATOM 0 HG LEU A 15 -4.222 5.022 -1.815 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -2.472 3.368 -2.709 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -3.590 2.566 -1.580 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -3.795 2.355 -3.335 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -3.159 5.293 -4.021 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -4.426 4.280 -4.752 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -4.850 5.846 -4.023 1.00 15.88 H new ATOM 256 N GLU A 16 -8.962 4.069 -3.173 1.00 11.04 N ATOM 257 CA GLU A 16 -10.224 3.398 -3.208 1.00 11.50 C ATOM 258 C GLU A 16 -10.111 2.028 -3.782 1.00 10.13 C ATOM 259 O GLU A 16 -10.161 1.735 -4.975 1.00 9.83 O ATOM 260 CB GLU A 16 -11.298 4.311 -3.823 1.00 17.22 C ATOM 261 CG GLU A 16 -11.494 5.594 -3.013 1.00 23.33 C ATOM 262 CD GLU A 16 -12.762 6.393 -3.282 1.00 26.99 C ATOM 263 OE1 GLU A 16 -13.811 5.731 -3.499 1.00 28.90 O ATOM 264 OE2 GLU A 16 -12.831 7.640 -3.116 1.00 28.86 O ATOM 0 H GLU A 16 -8.684 4.403 -4.096 1.00 11.04 H new ATOM 0 HA GLU A 16 -10.571 3.207 -2.193 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -11.015 4.567 -4.844 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -12.243 3.771 -3.880 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -11.476 5.333 -1.955 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -10.638 6.244 -3.196 1.00 23.33 H new ATOM 271 N VAL A 17 -9.868 1.099 -2.839 1.00 8.99 N ATOM 272 CA VAL A 17 -9.509 -0.282 -2.925 1.00 8.85 C ATOM 273 C VAL A 17 -10.691 -1.167 -2.726 1.00 8.04 C ATOM 274 O VAL A 17 -11.737 -0.678 -2.305 1.00 8.99 O ATOM 275 CB VAL A 17 -8.353 -0.547 -2.006 1.00 9.78 C ATOM 276 CG1 VAL A 17 -7.231 0.476 -2.252 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.714 -0.713 -0.521 1.00 10.54 C ATOM 0 H VAL A 17 -9.937 1.371 -1.858 1.00 8.99 H new ATOM 0 HA VAL A 17 -9.167 -0.526 -3.931 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.981 -1.538 -2.267 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -6.399 0.272 -1.579 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.889 0.400 -3.284 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -7.609 1.482 -2.068 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.808 -0.900 0.055 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -9.192 0.197 -0.159 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.398 -1.553 -0.405 1.00 10.54 H new ATOM 287 N GLU A 18 -10.531 -2.497 -2.847 1.00 7.29 N ATOM 288 CA GLU A 18 -11.543 -3.412 -2.417 1.00 7.08 C ATOM 289 C GLU A 18 -10.996 -4.551 -1.628 1.00 6.45 C ATOM 290 O GLU A 18 -9.899 -5.000 -1.957 1.00 5.28 O ATOM 291 CB GLU A 18 -12.192 -3.766 -3.766 1.00 10.28 C ATOM 292 CG GLU A 18 -13.369 -4.725 -3.953 1.00 12.65 C ATOM 293 CD GLU A 18 -13.795 -4.958 -5.395 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.600 -4.143 -5.921 1.00 14.33 O ATOM 295 OE2 GLU A 18 -13.349 -5.908 -6.093 1.00 18.17 O ATOM 0 H GLU A 18 -9.701 -2.939 -3.242 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.265 -3.019 -1.701 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -12.507 -2.819 -4.204 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.388 -4.155 -4.391 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -13.108 -5.686 -3.509 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -14.223 -4.338 -3.397 1.00 12.65 H new ATOM 302 N PRO A 19 -11.562 -5.136 -0.615 1.00 7.24 N ATOM 303 CA PRO A 19 -10.964 -6.092 0.271 1.00 7.07 C ATOM 304 C PRO A 19 -10.595 -7.392 -0.355 1.00 6.65 C ATOM 305 O PRO A 19 -9.682 -8.097 0.071 1.00 6.37 O ATOM 306 CB PRO A 19 -12.067 -6.245 1.315 1.00 7.61 C ATOM 307 CG PRO A 19 -13.362 -6.033 0.514 1.00 8.16 C ATOM 308 CD PRO A 19 -12.945 -4.805 -0.310 1.00 7.49 C ATOM 0 HA PRO A 19 -9.999 -5.760 0.654 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.042 -7.230 1.782 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -11.966 -5.511 2.114 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.615 -6.891 -0.109 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.223 -5.837 1.153 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.549 -4.687 -1.209 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.032 -3.878 0.257 1.00 7.49 H new ATOM 316 N SER A 20 -11.182 -7.628 -1.543 1.00 6.80 N ATOM 317 CA SER A 20 -10.901 -8.599 -2.554 1.00 6.28 C ATOM 318 C SER A 20 -9.607 -8.471 -3.282 1.00 8.45 C ATOM 319 O SER A 20 -9.190 -9.377 -4.002 1.00 7.26 O ATOM 320 CB SER A 20 -12.032 -8.729 -3.588 1.00 8.57 C ATOM 321 OG SER A 20 -13.295 -8.892 -2.960 1.00 11.13 O ATOM 0 H SER A 20 -11.970 -7.047 -1.830 1.00 6.80 H new ATOM 0 HA SER A 20 -10.816 -9.503 -1.951 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.051 -7.842 -4.221 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.835 -9.581 -4.239 1.00 8.57 H new ATOM 0 HG SER A 20 -13.993 -8.970 -3.644 1.00 11.13 H new ATOM 327 N ASP A 21 -9.020 -7.261 -3.258 1.00 7.50 N ATOM 328 CA ASP A 21 -7.776 -6.989 -3.909 1.00 7.70 C ATOM 329 C ASP A 21 -6.607 -7.592 -3.208 1.00 7.08 C ATOM 330 O ASP A 21 -6.579 -7.845 -2.005 1.00 8.11 O ATOM 331 CB ASP A 21 -7.508 -5.476 -3.969 1.00 11.00 C ATOM 332 CG ASP A 21 -8.409 -4.779 -4.979 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.533 -5.324 -6.108 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.874 -3.631 -4.746 1.00 18.03 O ATOM 0 H ASP A 21 -9.418 -6.455 -2.776 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.875 -7.425 -4.903 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.664 -5.040 -2.982 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.465 -5.302 -4.233 1.00 11.00 H new ATOM 339 N THR A 22 -5.511 -7.738 -3.973 1.00 5.37 N ATOM 340 CA THR A 22 -4.193 -8.019 -3.493 1.00 6.01 C ATOM 341 C THR A 22 -3.511 -6.738 -3.153 1.00 8.01 C ATOM 342 O THR A 22 -3.795 -5.704 -3.756 1.00 8.11 O ATOM 343 CB THR A 22 -3.267 -8.729 -4.435 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.085 -8.167 -5.727 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.903 -10.117 -4.625 1.00 9.65 C ATOM 0 H THR A 22 -5.548 -7.655 -4.989 1.00 5.37 H new ATOM 0 HA THR A 22 -4.369 -8.687 -2.650 1.00 6.01 H new ATOM 0 HB THR A 22 -2.273 -8.693 -3.989 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.460 -8.721 -6.240 1.00 10.22 H new ATOM 0 HG21 THR A 22 -3.289 -10.709 -5.304 1.00 9.65 H new ATOM 0 HG22 THR A 22 -3.969 -10.622 -3.661 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.903 -10.005 -5.045 1.00 9.65 H new ATOM 353 N ILE A 23 -2.545 -6.849 -2.224 1.00 8.32 N ATOM 354 CA ILE A 23 -1.595 -5.819 -1.937 1.00 9.92 C ATOM 355 C ILE A 23 -0.877 -5.471 -3.195 1.00 10.01 C ATOM 356 O ILE A 23 -0.732 -4.291 -3.512 1.00 8.71 O ATOM 357 CB ILE A 23 -0.558 -6.288 -0.960 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.101 -6.811 0.381 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.494 -5.203 -0.675 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.313 -6.066 0.938 1.00 12.30 C ATOM 0 H ILE A 23 -2.421 -7.685 -1.653 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.136 -4.970 -1.519 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.106 -7.139 -1.469 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -1.367 -7.861 0.260 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -0.300 -6.768 1.119 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.226 -5.584 0.037 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.998 -4.932 -1.603 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.005 -4.323 -0.257 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -2.613 -6.516 1.884 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.054 -5.020 1.100 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.137 -6.130 0.228 1.00 12.30 H new ATOM 372 N GLU A 24 -0.325 -6.453 -3.930 1.00 9.54 N ATOM 373 CA GLU A 24 0.117 -6.187 -5.264 1.00 11.81 C ATOM 374 C GLU A 24 -0.603 -5.279 -6.200 1.00 11.14 C ATOM 375 O GLU A 24 -0.107 -4.329 -6.806 1.00 10.62 O ATOM 376 CB GLU A 24 0.511 -7.469 -6.015 1.00 19.24 C ATOM 377 CG GLU A 24 1.255 -7.410 -7.351 1.00 27.76 C ATOM 378 CD GLU A 24 2.688 -6.919 -7.194 1.00 32.92 C ATOM 379 OE1 GLU A 24 3.328 -7.111 -6.126 1.00 36.51 O ATOM 380 OE2 GLU A 24 3.318 -6.609 -8.241 1.00 34.80 O ATOM 0 H GLU A 24 -0.186 -7.412 -3.610 1.00 9.54 H new ATOM 0 HA GLU A 24 0.952 -5.548 -4.977 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.125 -8.060 -5.335 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.407 -8.032 -6.187 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.261 -8.401 -7.805 1.00 27.76 H new ATOM 0 HG3 GLU A 24 0.720 -6.750 -8.033 1.00 27.76 H new ATOM 387 N ASN A 25 -1.946 -5.216 -6.189 1.00 9.43 N ATOM 388 CA ASN A 25 -2.761 -4.236 -6.839 1.00 10.96 C ATOM 389 C ASN A 25 -2.843 -2.872 -6.246 1.00 9.68 C ATOM 390 O ASN A 25 -2.845 -1.864 -6.951 1.00 9.33 O ATOM 391 CB ASN A 25 -4.164 -4.832 -7.044 1.00 16.78 C ATOM 392 CG ASN A 25 -4.883 -4.079 -8.154 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.814 -3.328 -7.867 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.498 -4.179 -9.454 1.00 24.70 N ATOM 0 H ASN A 25 -2.505 -5.905 -5.686 1.00 9.43 H new ATOM 0 HA ASN A 25 -2.243 -4.032 -7.776 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.087 -5.889 -7.299 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.736 -4.768 -6.118 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.979 -3.637 -10.172 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.728 -4.796 -9.712 1.00 24.70 H new ATOM 401 N VAL A 26 -2.783 -2.768 -4.906 1.00 6.52 N ATOM 402 CA VAL A 26 -2.755 -1.581 -4.108 1.00 5.53 C ATOM 403 C VAL A 26 -1.448 -0.918 -4.376 1.00 4.42 C ATOM 404 O VAL A 26 -1.418 0.296 -4.572 1.00 3.40 O ATOM 405 CB VAL A 26 -3.017 -1.881 -2.662 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.708 -0.700 -1.727 1.00 7.25 C ATOM 407 CG2 VAL A 26 -4.488 -2.305 -2.509 1.00 8.12 C ATOM 0 H VAL A 26 -2.751 -3.605 -4.323 1.00 6.52 H new ATOM 0 HA VAL A 26 -3.558 -0.894 -4.374 1.00 5.53 H new ATOM 0 HB VAL A 26 -2.343 -2.685 -2.364 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.920 -0.986 -0.697 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.656 -0.428 -1.819 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -3.328 0.153 -2.001 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.696 -2.527 -1.462 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -5.137 -1.496 -2.844 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.675 -3.193 -3.112 1.00 8.12 H new ATOM 417 N LYS A 27 -0.367 -1.719 -4.380 1.00 2.64 N ATOM 418 CA LYS A 27 0.977 -1.335 -4.682 1.00 4.14 C ATOM 419 C LYS A 27 1.062 -0.688 -6.021 1.00 5.58 C ATOM 420 O LYS A 27 1.724 0.304 -6.321 1.00 4.11 O ATOM 421 CB LYS A 27 2.024 -2.462 -4.685 1.00 3.97 C ATOM 422 CG LYS A 27 2.334 -3.120 -3.339 1.00 7.45 C ATOM 423 CD LYS A 27 3.231 -4.359 -3.359 1.00 9.02 C ATOM 424 CE LYS A 27 4.402 -4.383 -4.343 1.00 12.90 C ATOM 425 NZ LYS A 27 4.903 -5.775 -4.368 1.00 15.47 N ATOM 0 H LYS A 27 -0.440 -2.711 -4.155 1.00 2.64 H new ATOM 0 HA LYS A 27 1.218 -0.660 -3.861 1.00 4.14 H new ATOM 0 HB2 LYS A 27 1.686 -3.238 -5.372 1.00 3.97 H new ATOM 0 HB3 LYS A 27 2.954 -2.061 -5.089 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.803 -2.374 -2.698 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.389 -3.394 -2.871 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.635 -4.495 -2.356 1.00 9.02 H new ATOM 0 HD3 LYS A 27 2.601 -5.224 -3.568 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.080 -4.069 -5.336 1.00 12.90 H new ATOM 0 HE3 LYS A 27 5.186 -3.694 -4.029 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.766 -5.823 -4.947 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.119 -6.084 -3.399 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.177 -6.398 -4.776 1.00 15.47 H new ATOM 439 N ALA A 28 0.370 -1.158 -7.074 1.00 6.61 N ATOM 440 CA ALA A 28 0.362 -0.530 -8.359 1.00 7.74 C ATOM 441 C ALA A 28 -0.404 0.728 -8.585 1.00 9.17 C ATOM 442 O ALA A 28 -0.267 1.533 -9.504 1.00 11.45 O ATOM 443 CB ALA A 28 -0.107 -1.573 -9.387 1.00 7.68 C ATOM 0 H ALA A 28 -0.202 -2.001 -7.030 1.00 6.61 H new ATOM 0 HA ALA A 28 1.391 -0.185 -8.458 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -0.124 -1.123 -10.380 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.578 -2.421 -9.384 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.109 -1.916 -9.127 1.00 7.68 H new ATOM 449 N LYS A 29 -1.333 0.989 -7.647 1.00 8.96 N ATOM 450 CA LYS A 29 -2.076 2.209 -7.599 1.00 7.90 C ATOM 451 C LYS A 29 -1.271 3.353 -7.085 1.00 6.92 C ATOM 452 O LYS A 29 -1.290 4.499 -7.531 1.00 6.87 O ATOM 453 CB LYS A 29 -3.361 1.867 -6.825 1.00 10.28 C ATOM 454 CG LYS A 29 -4.583 2.746 -7.098 1.00 14.94 C ATOM 455 CD LYS A 29 -5.879 2.286 -6.428 1.00 19.69 C ATOM 456 CE LYS A 29 -6.384 0.847 -6.552 1.00 22.63 C ATOM 457 NZ LYS A 29 -6.743 0.401 -7.917 1.00 24.98 N ATOM 0 H LYS A 29 -1.573 0.334 -6.903 1.00 8.96 H new ATOM 0 HA LYS A 29 -2.349 2.583 -8.586 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -3.628 0.834 -7.049 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -3.139 1.915 -5.759 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -4.362 3.761 -6.767 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -4.745 2.790 -8.175 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -5.774 2.493 -5.363 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -6.673 2.932 -6.801 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.616 0.179 -6.163 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -7.259 0.734 -5.912 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -7.071 -0.585 -7.885 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -7.501 1.006 -8.292 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -5.909 0.468 -8.535 1.00 24.98 H new ATOM 471 N ILE A 30 -0.376 3.024 -6.137 1.00 4.57 N ATOM 472 CA ILE A 30 0.606 3.910 -5.592 1.00 5.58 C ATOM 473 C ILE A 30 1.610 4.378 -6.588 1.00 7.26 C ATOM 474 O ILE A 30 1.830 5.581 -6.720 1.00 9.46 O ATOM 475 CB ILE A 30 1.306 3.467 -4.342 1.00 5.36 C ATOM 476 CG1 ILE A 30 0.333 2.971 -3.259 1.00 2.94 C ATOM 477 CG2 ILE A 30 2.062 4.640 -3.695 1.00 2.78 C ATOM 478 CD1 ILE A 30 0.953 2.146 -2.132 1.00 2.00 C ATOM 0 H ILE A 30 -0.335 2.090 -5.729 1.00 4.57 H new ATOM 0 HA ILE A 30 -0.026 4.746 -5.291 1.00 5.58 H new ATOM 0 HB ILE A 30 1.970 2.663 -4.660 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -0.163 3.837 -2.819 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -0.440 2.371 -3.739 1.00 2.94 H new ATOM 0 HG21 ILE A 30 2.562 4.296 -2.790 1.00 2.78 H new ATOM 0 HG22 ILE A 30 2.803 5.025 -4.395 1.00 2.78 H new ATOM 0 HG23 ILE A 30 1.357 5.431 -3.441 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.176 1.851 -1.427 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.422 1.255 -2.549 1.00 2.00 H new ATOM 0 HD13 ILE A 30 1.704 2.743 -1.615 1.00 2.00 H new ATOM 490 N GLN A 31 2.043 3.387 -7.388 1.00 7.06 N ATOM 491 CA GLN A 31 2.797 3.667 -8.571 1.00 8.67 C ATOM 492 C GLN A 31 2.222 4.677 -9.503 1.00 10.90 C ATOM 493 O GLN A 31 2.857 5.645 -9.916 1.00 9.63 O ATOM 494 CB GLN A 31 3.184 2.384 -9.325 1.00 9.12 C ATOM 495 CG GLN A 31 4.222 2.613 -10.425 1.00 10.76 C ATOM 496 CD GLN A 31 4.501 1.268 -11.080 1.00 13.78 C ATOM 497 OE1 GLN A 31 3.989 0.192 -10.773 1.00 14.48 O ATOM 498 NE2 GLN A 31 5.547 1.231 -11.949 1.00 14.76 N ATOM 0 H GLN A 31 1.872 2.396 -7.217 1.00 7.06 H new ATOM 0 HA GLN A 31 3.695 4.145 -8.179 1.00 8.67 H new ATOM 0 HB2 GLN A 31 3.575 1.657 -8.613 1.00 9.12 H new ATOM 0 HB3 GLN A 31 2.288 1.947 -9.767 1.00 9.12 H new ATOM 0 HG2 GLN A 31 3.850 3.327 -11.160 1.00 10.76 H new ATOM 0 HG3 GLN A 31 5.137 3.033 -10.007 1.00 10.76 H new ATOM 0 HE21 GLN A 31 6.004 2.097 -12.234 1.00 14.76 H new ATOM 0 HE22 GLN A 31 5.874 0.337 -12.316 1.00 14.76 H new ATOM 507 N ASP A 32 0.939 4.476 -9.855 1.00 10.93 N ATOM 508 CA ASP A 32 0.220 5.159 -10.886 1.00 14.01 C ATOM 509 C ASP A 32 -0.071 6.577 -10.535 1.00 14.04 C ATOM 510 O ASP A 32 0.150 7.483 -11.337 1.00 13.39 O ATOM 511 CB ASP A 32 -1.056 4.352 -11.181 1.00 18.01 C ATOM 512 CG ASP A 32 -1.659 4.671 -12.542 1.00 24.33 C ATOM 513 OD1 ASP A 32 -0.968 4.366 -13.550 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.813 5.178 -12.527 1.00 26.29 O ATOM 0 H ASP A 32 0.361 3.782 -9.381 1.00 10.93 H new ATOM 0 HA ASP A 32 0.834 5.218 -11.785 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -0.826 3.288 -11.132 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -1.795 4.554 -10.406 1.00 18.01 H new ATOM 519 N LYS A 33 -0.480 6.754 -9.266 1.00 14.22 N ATOM 520 CA LYS A 33 -0.832 8.043 -8.756 1.00 14.00 C ATOM 521 C LYS A 33 0.326 8.927 -8.444 1.00 12.37 C ATOM 522 O LYS A 33 0.367 10.004 -9.037 1.00 12.17 O ATOM 523 CB LYS A 33 -1.546 7.850 -7.407 1.00 18.62 C ATOM 524 CG LYS A 33 -2.073 9.171 -6.841 1.00 24.00 C ATOM 525 CD LYS A 33 -2.769 8.985 -5.492 1.00 27.61 C ATOM 526 CE LYS A 33 -3.971 9.863 -5.135 1.00 27.64 C ATOM 527 NZ LYS A 33 -5.189 9.477 -5.882 1.00 30.06 N ATOM 0 H LYS A 33 -0.567 5.997 -8.588 1.00 14.22 H new ATOM 0 HA LYS A 33 -1.432 8.508 -9.539 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.375 7.153 -7.532 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -0.856 7.400 -6.693 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -1.246 9.871 -6.727 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.772 9.615 -7.550 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.095 7.946 -5.433 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.018 9.128 -4.715 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -4.166 9.791 -4.065 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -3.733 10.905 -5.347 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -5.976 10.099 -5.608 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -5.014 9.570 -6.903 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -5.434 8.491 -5.661 1.00 30.06 H new ATOM 541 N GLU A 34 1.364 8.447 -7.737 1.00 10.11 N ATOM 542 CA GLU A 34 2.426 9.230 -7.186 1.00 10.07 C ATOM 543 C GLU A 34 3.620 9.063 -8.061 1.00 9.32 C ATOM 544 O GLU A 34 4.127 10.099 -8.489 1.00 11.61 O ATOM 545 CB GLU A 34 2.621 8.778 -5.729 1.00 14.77 C ATOM 546 CG GLU A 34 1.497 9.209 -4.785 1.00 18.75 C ATOM 547 CD GLU A 34 1.271 10.710 -4.670 1.00 22.28 C ATOM 548 OE1 GLU A 34 2.164 11.417 -4.130 1.00 25.19 O ATOM 549 OE2 GLU A 34 0.205 11.234 -5.088 1.00 21.95 O ATOM 0 H GLU A 34 1.468 7.452 -7.538 1.00 10.11 H new ATOM 0 HA GLU A 34 2.218 10.300 -7.158 1.00 10.07 H new ATOM 0 HB2 GLU A 34 2.704 7.691 -5.705 1.00 14.77 H new ATOM 0 HB3 GLU A 34 3.565 9.178 -5.359 1.00 14.77 H new ATOM 0 HG2 GLU A 34 0.569 8.745 -5.119 1.00 18.75 H new ATOM 0 HG3 GLU A 34 1.711 8.815 -3.791 1.00 18.75 H new ATOM 556 N GLY A 35 4.117 7.855 -8.385 1.00 7.22 N ATOM 557 CA GLY A 35 5.313 7.717 -9.156 1.00 6.29 C ATOM 558 C GLY A 35 6.082 6.497 -8.783 1.00 6.93 C ATOM 559 O GLY A 35 6.756 5.973 -9.668 1.00 7.41 O ATOM 0 H GLY A 35 3.688 6.971 -8.111 1.00 7.22 H new ATOM 0 HA2 GLY A 35 5.058 7.675 -10.215 1.00 6.29 H new ATOM 0 HA3 GLY A 35 5.939 8.598 -9.014 1.00 6.29 H new ATOM 563 N ILE A 36 5.929 6.196 -7.481 1.00 5.86 N ATOM 564 CA ILE A 36 6.780 5.294 -6.767 1.00 6.07 C ATOM 565 C ILE A 36 6.826 3.884 -7.244 1.00 6.36 C ATOM 566 O ILE A 36 5.768 3.272 -7.104 1.00 6.18 O ATOM 567 CB ILE A 36 6.549 5.472 -5.295 1.00 7.47 C ATOM 568 CG1 ILE A 36 6.660 6.923 -4.799 1.00 8.52 C ATOM 569 CG2 ILE A 36 7.587 4.638 -4.526 1.00 7.36 C ATOM 570 CD1 ILE A 36 5.917 7.237 -3.501 1.00 9.49 C ATOM 0 H ILE A 36 5.187 6.594 -6.905 1.00 5.86 H new ATOM 0 HA ILE A 36 7.807 5.577 -6.998 1.00 6.07 H new ATOM 0 HB ILE A 36 5.523 5.150 -5.115 1.00 7.47 H new ATOM 0 HG12 ILE A 36 7.715 7.160 -4.659 1.00 8.52 H new ATOM 0 HG13 ILE A 36 6.285 7.584 -5.580 1.00 8.52 H new ATOM 0 HG21 ILE A 36 7.429 4.759 -3.454 1.00 7.36 H new ATOM 0 HG22 ILE A 36 7.478 3.587 -4.792 1.00 7.36 H new ATOM 0 HG23 ILE A 36 8.590 4.976 -4.786 1.00 7.36 H new ATOM 0 HD11 ILE A 36 6.062 8.286 -3.243 1.00 9.49 H new ATOM 0 HD12 ILE A 36 4.853 7.040 -3.634 1.00 9.49 H new ATOM 0 HD13 ILE A 36 6.305 6.609 -2.699 1.00 9.49 H new ATOM 582 N PRO A 37 7.824 3.216 -7.742 1.00 8.65 N ATOM 583 CA PRO A 37 7.730 1.928 -8.365 1.00 9.18 C ATOM 584 C PRO A 37 7.716 0.888 -7.298 1.00 9.85 C ATOM 585 O PRO A 37 8.159 1.230 -6.203 1.00 8.51 O ATOM 586 CB PRO A 37 8.960 1.748 -9.252 1.00 11.42 C ATOM 587 CG PRO A 37 10.009 2.699 -8.656 1.00 9.27 C ATOM 588 CD PRO A 37 9.162 3.755 -7.928 1.00 8.33 C ATOM 0 HA PRO A 37 6.824 1.841 -8.964 1.00 9.18 H new ATOM 0 HB2 PRO A 37 9.309 0.715 -9.241 1.00 11.42 H new ATOM 0 HB3 PRO A 37 8.741 1.999 -10.290 1.00 11.42 H new ATOM 0 HG2 PRO A 37 10.679 2.179 -7.971 1.00 9.27 H new ATOM 0 HG3 PRO A 37 10.631 3.147 -9.431 1.00 9.27 H new ATOM 0 HD2 PRO A 37 9.609 4.003 -6.965 1.00 8.33 H new ATOM 0 HD3 PRO A 37 9.123 4.677 -8.508 1.00 8.33 H new ATOM 596 N PRO A 38 7.074 -0.231 -7.456 1.00 8.71 N ATOM 597 CA PRO A 38 6.840 -1.191 -6.416 1.00 9.08 C ATOM 598 C PRO A 38 7.997 -1.846 -5.744 1.00 9.28 C ATOM 599 O PRO A 38 7.827 -2.296 -4.612 1.00 6.50 O ATOM 600 CB PRO A 38 5.864 -2.206 -7.007 1.00 10.31 C ATOM 601 CG PRO A 38 5.184 -1.469 -8.172 1.00 10.81 C ATOM 602 CD PRO A 38 6.343 -0.588 -8.663 1.00 12.00 C ATOM 0 HA PRO A 38 6.453 -0.631 -5.565 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.384 -3.099 -7.354 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.134 -2.531 -6.265 1.00 10.31 H new ATOM 0 HG2 PRO A 38 4.828 -2.152 -8.943 1.00 10.81 H new ATOM 0 HG3 PRO A 38 4.326 -0.881 -7.846 1.00 10.81 H new ATOM 0 HD2 PRO A 38 6.979 -1.126 -9.366 1.00 12.00 H new ATOM 0 HD3 PRO A 38 5.975 0.298 -9.180 1.00 12.00 H new ATOM 610 N ASP A 39 9.220 -1.723 -6.289 1.00 11.20 N ATOM 611 CA ASP A 39 10.378 -2.309 -5.689 1.00 14.96 C ATOM 612 C ASP A 39 10.873 -1.468 -4.564 1.00 13.99 C ATOM 613 O ASP A 39 11.359 -1.762 -3.473 1.00 13.75 O ATOM 614 CB ASP A 39 11.496 -2.500 -6.729 1.00 24.16 C ATOM 615 CG ASP A 39 11.804 -1.368 -7.698 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.979 -1.103 -8.612 1.00 35.55 O ATOM 617 OD2 ASP A 39 12.845 -0.676 -7.539 1.00 34.22 O ATOM 0 H ASP A 39 9.408 -1.213 -7.152 1.00 11.20 H new ATOM 0 HA ASP A 39 10.092 -3.286 -5.298 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.414 -2.728 -6.187 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.248 -3.381 -7.321 1.00 24.16 H new ATOM 622 N GLN A 40 10.654 -0.168 -4.830 1.00 11.60 N ATOM 623 CA GLN A 40 11.073 0.898 -3.974 1.00 10.76 C ATOM 624 C GLN A 40 10.194 1.056 -2.781 1.00 8.01 C ATOM 625 O GLN A 40 10.615 1.594 -1.758 1.00 8.96 O ATOM 626 CB GLN A 40 11.027 2.177 -4.826 1.00 11.14 C ATOM 627 CG GLN A 40 11.511 3.439 -4.108 1.00 14.85 C ATOM 628 CD GLN A 40 11.462 4.660 -5.015 1.00 16.11 C ATOM 629 OE1 GLN A 40 10.853 5.672 -4.673 1.00 20.52 O ATOM 630 NE2 GLN A 40 12.089 4.613 -6.221 1.00 18.16 N ATOM 0 H GLN A 40 10.169 0.152 -5.669 1.00 11.60 H new ATOM 0 HA GLN A 40 12.071 0.688 -3.589 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.636 2.026 -5.717 1.00 11.14 H new ATOM 0 HB3 GLN A 40 10.003 2.337 -5.163 1.00 11.14 H new ATOM 0 HG2 GLN A 40 10.893 3.616 -3.227 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.532 3.288 -3.756 1.00 14.85 H new ATOM 0 HE21 GLN A 40 12.593 3.772 -6.501 1.00 18.16 H new ATOM 0 HE22 GLN A 40 12.055 5.419 -6.845 1.00 18.16 H new ATOM 639 N GLN A 41 8.951 0.543 -2.819 1.00 6.52 N ATOM 640 CA GLN A 41 7.947 0.603 -1.803 1.00 3.87 C ATOM 641 C GLN A 41 8.297 -0.382 -0.742 1.00 4.79 C ATOM 642 O GLN A 41 8.781 -1.497 -0.933 1.00 6.34 O ATOM 643 CB GLN A 41 6.512 0.298 -2.268 1.00 4.20 C ATOM 644 CG GLN A 41 6.041 1.269 -3.353 1.00 3.20 C ATOM 645 CD GLN A 41 4.776 0.663 -3.944 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.314 -0.399 -3.529 1.00 5.21 O ATOM 647 NE2 GLN A 41 4.197 1.342 -4.971 1.00 7.13 N ATOM 0 H GLN A 41 8.620 0.038 -3.641 1.00 6.52 H new ATOM 0 HA GLN A 41 7.941 1.637 -1.458 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.464 -0.722 -2.649 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.836 0.352 -1.415 1.00 4.20 H new ATOM 0 HG2 GLN A 41 5.841 2.255 -2.933 1.00 3.20 H new ATOM 0 HG3 GLN A 41 6.806 1.398 -4.119 1.00 3.20 H new ATOM 0 HE21 GLN A 41 4.602 2.220 -5.294 1.00 7.13 H new ATOM 0 HE22 GLN A 41 3.358 0.973 -5.418 1.00 7.13 H new ATOM 656 N ARG A 42 7.904 -0.052 0.501 1.00 5.73 N ATOM 657 CA ARG A 42 7.794 -0.991 1.574 1.00 6.97 C ATOM 658 C ARG A 42 6.661 -0.660 2.483 1.00 7.15 C ATOM 659 O ARG A 42 6.752 0.199 3.360 1.00 7.33 O ATOM 660 CB ARG A 42 9.052 -1.091 2.452 1.00 13.23 C ATOM 661 CG ARG A 42 8.905 -1.982 3.687 1.00 21.27 C ATOM 662 CD ARG A 42 10.194 -2.322 4.438 1.00 26.14 C ATOM 663 NE ARG A 42 10.964 -3.107 3.433 1.00 32.26 N ATOM 664 CZ ARG A 42 12.233 -3.547 3.678 1.00 34.32 C ATOM 665 NH1 ARG A 42 12.947 -3.167 4.778 1.00 35.30 N ATOM 666 NH2 ARG A 42 12.882 -4.336 2.773 1.00 36.39 N ATOM 0 H ARG A 42 7.654 0.900 0.768 1.00 5.73 H new ATOM 0 HA ARG A 42 7.636 -1.944 1.069 1.00 6.97 H new ATOM 0 HB2 ARG A 42 9.873 -1.470 1.844 1.00 13.23 H new ATOM 0 HB3 ARG A 42 9.332 -0.089 2.776 1.00 13.23 H new ATOM 0 HG2 ARG A 42 8.223 -1.492 4.382 1.00 21.27 H new ATOM 0 HG3 ARG A 42 8.432 -2.915 3.381 1.00 21.27 H new ATOM 0 HD2 ARG A 42 10.730 -1.425 4.748 1.00 26.14 H new ATOM 0 HD3 ARG A 42 9.996 -2.902 5.339 1.00 26.14 H new ATOM 0 HE ARG A 42 10.530 -3.322 2.535 1.00 32.26 H new ATOM 0 HH11 ARG A 42 12.535 -2.528 5.458 1.00 35.30 H new ATOM 0 HH12 ARG A 42 13.893 -3.522 4.920 1.00 35.30 H new ATOM 0 HH21 ARG A 42 12.419 -4.602 1.904 1.00 36.39 H new ATOM 0 HH22 ARG A 42 13.830 -4.659 2.966 1.00 36.39 H new ATOM 680 N LEU A 43 5.516 -1.316 2.227 1.00 4.65 N ATOM 681 CA LEU A 43 4.314 -1.043 2.953 1.00 3.51 C ATOM 682 C LEU A 43 4.222 -1.786 4.241 1.00 5.56 C ATOM 683 O LEU A 43 4.221 -3.016 4.227 1.00 4.19 O ATOM 684 CB LEU A 43 3.114 -1.411 2.065 1.00 3.74 C ATOM 685 CG LEU A 43 2.946 -0.526 0.818 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.971 -1.154 -0.193 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.476 0.857 1.300 1.00 9.55 C ATOM 0 H LEU A 43 5.422 -2.039 1.514 1.00 4.65 H new ATOM 0 HA LEU A 43 4.316 0.018 3.205 1.00 3.51 H new ATOM 0 HB2 LEU A 43 3.218 -2.448 1.747 1.00 3.74 H new ATOM 0 HB3 LEU A 43 2.204 -1.351 2.663 1.00 3.74 H new ATOM 0 HG LEU A 43 3.892 -0.430 0.286 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.877 -0.502 -1.061 1.00 6.41 H new ATOM 0 HD12 LEU A 43 2.350 -2.126 -0.509 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.994 -1.280 0.274 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.345 1.516 0.442 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.528 0.755 1.828 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.222 1.281 1.972 1.00 9.55 H new ATOM 699 N ILE A 44 4.094 -1.104 5.393 1.00 4.58 N ATOM 700 CA ILE A 44 3.819 -1.717 6.656 1.00 5.55 C ATOM 701 C ILE A 44 2.416 -1.437 7.070 1.00 5.46 C ATOM 702 O ILE A 44 1.922 -0.311 7.037 1.00 6.04 O ATOM 703 CB ILE A 44 4.751 -1.059 7.630 1.00 6.80 C ATOM 704 CG1 ILE A 44 6.239 -1.087 7.243 1.00 10.31 C ATOM 705 CG2 ILE A 44 4.775 -1.695 9.030 1.00 7.39 C ATOM 706 CD1 ILE A 44 6.870 -2.439 6.912 1.00 13.90 C ATOM 0 H ILE A 44 4.185 -0.090 5.447 1.00 4.58 H new ATOM 0 HA ILE A 44 3.951 -2.798 6.611 1.00 5.55 H new ATOM 0 HB ILE A 44 4.332 -0.053 7.619 1.00 6.80 H new ATOM 0 HG12 ILE A 44 6.371 -0.436 6.378 1.00 10.31 H new ATOM 0 HG13 ILE A 44 6.806 -0.646 8.063 1.00 10.31 H new ATOM 0 HG21 ILE A 44 5.476 -1.153 9.664 1.00 7.39 H new ATOM 0 HG22 ILE A 44 3.778 -1.647 9.468 1.00 7.39 H new ATOM 0 HG23 ILE A 44 5.087 -2.736 8.951 1.00 7.39 H new ATOM 0 HD11 ILE A 44 7.921 -2.298 6.659 1.00 13.90 H new ATOM 0 HD12 ILE A 44 6.790 -3.099 7.776 1.00 13.90 H new ATOM 0 HD13 ILE A 44 6.349 -2.886 6.065 1.00 13.90 H new ATOM 718 N PHE A 45 1.716 -2.465 7.581 1.00 6.75 N ATOM 719 CA PHE A 45 0.463 -2.309 8.253 1.00 4.70 C ATOM 720 C PHE A 45 0.702 -2.758 9.654 1.00 6.34 C ATOM 721 O PHE A 45 1.067 -3.907 9.895 1.00 5.45 O ATOM 722 CB PHE A 45 -0.696 -3.082 7.602 1.00 5.51 C ATOM 723 CG PHE A 45 -1.987 -2.573 8.145 1.00 5.98 C ATOM 724 CD1 PHE A 45 -2.420 -1.315 7.801 1.00 6.86 C ATOM 725 CD2 PHE A 45 -2.721 -3.275 9.073 1.00 5.87 C ATOM 726 CE1 PHE A 45 -3.581 -0.764 8.290 1.00 6.68 C ATOM 727 CE2 PHE A 45 -3.860 -2.711 9.598 1.00 6.64 C ATOM 728 CZ PHE A 45 -4.333 -1.487 9.187 1.00 6.84 C ATOM 0 H PHE A 45 2.031 -3.434 7.525 1.00 6.75 H new ATOM 0 HA PHE A 45 0.141 -1.269 8.200 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -0.669 -2.959 6.519 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -0.597 -4.149 7.804 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -1.822 -0.733 7.116 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -2.406 -4.259 9.386 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -3.897 0.220 7.975 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -4.403 -3.249 10.361 1.00 6.64 H new ATOM 0 HZ PHE A 45 -5.271 -1.103 9.559 1.00 6.84 H new ATOM 738 N ALA A 46 0.593 -1.821 10.613 1.00 6.53 N ATOM 739 CA ALA A 46 1.082 -1.959 11.950 1.00 7.15 C ATOM 740 C ALA A 46 2.490 -2.440 12.019 1.00 9.00 C ATOM 741 O ALA A 46 3.376 -1.662 11.668 1.00 11.15 O ATOM 742 CB ALA A 46 0.105 -2.761 12.827 1.00 8.99 C ATOM 0 H ALA A 46 0.141 -0.922 10.447 1.00 6.53 H new ATOM 0 HA ALA A 46 1.124 -0.957 12.377 1.00 7.15 H new ATOM 0 HB1 ALA A 46 0.508 -2.847 13.836 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -0.857 -2.249 12.863 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -0.030 -3.757 12.405 1.00 8.99 H new ATOM 748 N GLY A 47 2.670 -3.672 12.527 1.00 9.35 N ATOM 749 CA GLY A 47 3.952 -4.255 12.778 1.00 11.68 C ATOM 750 C GLY A 47 4.332 -5.282 11.768 1.00 11.14 C ATOM 751 O GLY A 47 5.379 -5.925 11.828 1.00 13.93 O ATOM 0 H GLY A 47 1.893 -4.286 12.772 1.00 9.35 H new ATOM 0 HA2 GLY A 47 4.707 -3.469 12.790 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.950 -4.710 13.768 1.00 11.68 H new ATOM 755 N LYS A 48 3.359 -5.531 10.873 1.00 10.47 N ATOM 756 CA LYS A 48 3.352 -6.505 9.826 1.00 8.82 C ATOM 757 C LYS A 48 3.839 -5.790 8.612 1.00 7.68 C ATOM 758 O LYS A 48 3.242 -4.815 8.160 1.00 6.47 O ATOM 759 CB LYS A 48 1.992 -7.084 9.402 1.00 9.74 C ATOM 760 CG LYS A 48 1.360 -7.970 10.478 1.00 14.14 C ATOM 761 CD LYS A 48 -0.154 -7.846 10.655 1.00 16.32 C ATOM 762 CE LYS A 48 -0.621 -6.460 11.103 1.00 20.04 C ATOM 763 NZ LYS A 48 -1.815 -6.673 11.952 1.00 23.92 N ATOM 0 H LYS A 48 2.491 -4.995 10.887 1.00 10.47 H new ATOM 0 HA LYS A 48 3.940 -7.340 10.207 1.00 8.82 H new ATOM 0 HB2 LYS A 48 1.312 -6.265 9.167 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.119 -7.665 8.489 1.00 9.74 H new ATOM 0 HG2 LYS A 48 1.593 -9.009 10.246 1.00 14.14 H new ATOM 0 HG3 LYS A 48 1.836 -7.742 11.432 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -0.640 -8.094 9.712 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -0.485 -8.583 11.387 1.00 16.32 H new ATOM 0 HE2 LYS A 48 0.164 -5.947 11.659 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -0.863 -5.835 10.243 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -2.173 -5.755 12.284 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -2.553 -7.153 11.399 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -1.559 -7.261 12.771 1.00 23.92 H new ATOM 777 N GLN A 49 4.937 -6.283 8.013 1.00 8.89 N ATOM 778 CA GLN A 49 5.456 -5.904 6.735 1.00 7.18 C ATOM 779 C GLN A 49 4.717 -6.687 5.706 1.00 8.23 C ATOM 780 O GLN A 49 4.966 -7.883 5.560 1.00 9.70 O ATOM 781 CB GLN A 49 6.945 -6.289 6.740 1.00 11.67 C ATOM 782 CG GLN A 49 7.674 -5.827 5.477 1.00 15.82 C ATOM 783 CD GLN A 49 9.104 -6.340 5.559 1.00 20.21 C ATOM 784 OE1 GLN A 49 9.550 -6.816 6.602 1.00 23.23 O ATOM 785 NE2 GLN A 49 9.876 -6.362 4.440 1.00 20.67 N ATOM 0 H GLN A 49 5.506 -7.003 8.458 1.00 8.89 H new ATOM 0 HA GLN A 49 5.344 -4.840 6.525 1.00 7.18 H new ATOM 0 HB2 GLN A 49 7.427 -5.852 7.614 1.00 11.67 H new ATOM 0 HB3 GLN A 49 7.037 -7.371 6.833 1.00 11.67 H new ATOM 0 HG2 GLN A 49 7.179 -6.213 4.586 1.00 15.82 H new ATOM 0 HG3 GLN A 49 7.661 -4.740 5.403 1.00 15.82 H new ATOM 0 HE21 GLN A 49 9.521 -5.971 3.567 1.00 20.67 H new ATOM 0 HE22 GLN A 49 10.811 -6.769 4.473 1.00 20.67 H new ATOM 794 N LEU A 50 3.752 -6.044 5.025 1.00 6.51 N ATOM 795 CA LEU A 50 2.834 -6.621 4.092 1.00 7.41 C ATOM 796 C LEU A 50 3.363 -7.453 2.975 1.00 8.27 C ATOM 797 O LEU A 50 4.373 -7.081 2.378 1.00 8.34 O ATOM 798 CB LEU A 50 1.842 -5.604 3.504 1.00 7.13 C ATOM 799 CG LEU A 50 1.029 -4.874 4.586 1.00 7.53 C ATOM 800 CD1 LEU A 50 0.383 -3.607 4.000 1.00 9.11 C ATOM 801 CD2 LEU A 50 -0.009 -5.820 5.214 1.00 8.14 C ATOM 0 H LEU A 50 3.603 -5.041 5.137 1.00 6.51 H new ATOM 0 HA LEU A 50 2.343 -7.327 4.762 1.00 7.41 H new ATOM 0 HB2 LEU A 50 2.388 -4.872 2.910 1.00 7.13 H new ATOM 0 HB3 LEU A 50 1.159 -6.118 2.827 1.00 7.13 H new ATOM 0 HG LEU A 50 1.699 -4.559 5.386 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -0.190 -3.099 4.776 1.00 9.11 H new ATOM 0 HD12 LEU A 50 1.161 -2.941 3.628 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -0.281 -3.883 3.180 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -0.574 -5.285 5.977 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -0.690 -6.177 4.442 1.00 8.14 H new ATOM 0 HD23 LEU A 50 0.501 -6.669 5.669 1.00 8.14 H new ATOM 813 N GLU A 51 2.798 -8.645 2.714 1.00 9.43 N ATOM 814 CA GLU A 51 3.248 -9.500 1.659 1.00 11.90 C ATOM 815 C GLU A 51 2.260 -9.552 0.545 1.00 11.49 C ATOM 816 O GLU A 51 1.037 -9.553 0.672 1.00 9.88 O ATOM 817 CB GLU A 51 3.510 -10.912 2.210 1.00 16.56 C ATOM 818 CG GLU A 51 4.860 -11.114 2.899 1.00 26.06 C ATOM 819 CD GLU A 51 5.162 -12.491 3.473 1.00 29.86 C ATOM 820 OE1 GLU A 51 5.433 -13.464 2.720 1.00 33.44 O ATOM 821 OE2 GLU A 51 5.229 -12.552 4.730 1.00 32.13 O ATOM 0 H GLU A 51 2.014 -9.023 3.246 1.00 9.43 H new ATOM 0 HA GLU A 51 4.176 -9.092 1.259 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.720 -11.158 2.920 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.432 -11.623 1.388 1.00 16.56 H new ATOM 0 HG2 GLU A 51 5.643 -10.871 2.181 1.00 26.06 H new ATOM 0 HG3 GLU A 51 4.935 -10.389 3.709 1.00 26.06 H new ATOM 828 N ASP A 52 2.902 -9.542 -0.637 1.00 12.71 N ATOM 829 CA ASP A 52 2.339 -8.943 -1.807 1.00 16.56 C ATOM 830 C ASP A 52 1.092 -9.570 -2.328 1.00 15.83 C ATOM 831 O ASP A 52 0.171 -8.899 -2.791 1.00 17.21 O ATOM 832 CB ASP A 52 3.465 -8.866 -2.851 1.00 21.05 C ATOM 833 CG ASP A 52 4.681 -8.215 -2.207 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.798 -6.963 -2.125 1.00 28.37 O ATOM 835 OD2 ASP A 52 5.638 -9.016 -2.036 1.00 25.82 O ATOM 0 H ASP A 52 3.823 -9.955 -0.783 1.00 12.71 H new ATOM 0 HA ASP A 52 1.975 -7.950 -1.542 1.00 16.56 H new ATOM 0 HB2 ASP A 52 3.716 -9.864 -3.211 1.00 21.05 H new ATOM 0 HB3 ASP A 52 3.140 -8.288 -3.716 1.00 21.05 H new ATOM 840 N GLY A 53 1.014 -10.911 -2.384 1.00 15.00 N ATOM 841 CA GLY A 53 -0.011 -11.702 -2.992 1.00 11.77 C ATOM 842 C GLY A 53 -1.176 -11.852 -2.075 1.00 11.10 C ATOM 843 O GLY A 53 -2.205 -12.344 -2.536 1.00 11.25 O ATOM 0 H GLY A 53 1.737 -11.495 -1.964 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -0.333 -11.235 -3.923 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.385 -12.685 -3.248 1.00 11.77 H new ATOM 847 N ARG A 54 -1.082 -11.374 -0.821 1.00 8.53 N ATOM 848 CA ARG A 54 -2.220 -11.607 0.013 1.00 9.05 C ATOM 849 C ARG A 54 -3.213 -10.511 -0.171 1.00 8.96 C ATOM 850 O ARG A 54 -3.023 -9.444 -0.752 1.00 11.60 O ATOM 851 CB ARG A 54 -1.883 -11.650 1.513 1.00 7.97 C ATOM 852 CG ARG A 54 -0.980 -12.857 1.775 1.00 9.62 C ATOM 853 CD ARG A 54 -0.387 -12.969 3.181 1.00 12.20 C ATOM 854 NE ARG A 54 -1.536 -13.151 4.111 1.00 18.23 N ATOM 855 CZ ARG A 54 -1.343 -13.140 5.462 1.00 22.08 C ATOM 856 NH1 ARG A 54 -0.165 -12.941 6.123 1.00 23.38 N ATOM 857 NH2 ARG A 54 -2.316 -13.580 6.312 1.00 25.50 N ATOM 0 H ARG A 54 -0.295 -10.871 -0.411 1.00 8.53 H new ATOM 0 HA ARG A 54 -2.610 -12.580 -0.287 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -1.382 -10.730 1.815 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -2.796 -11.725 2.104 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.552 -13.762 1.572 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -0.159 -12.832 1.059 1.00 9.62 H new ATOM 0 HD2 ARG A 54 0.302 -13.811 3.246 1.00 12.20 H new ATOM 0 HD3 ARG A 54 0.180 -12.074 3.435 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.475 -13.285 3.735 1.00 18.23 H new ATOM 0 HH11 ARG A 54 0.694 -12.778 5.597 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -0.144 -12.955 7.143 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -3.202 -13.923 5.940 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -2.158 -13.566 7.320 1.00 25.50 H new ATOM 871 N THR A 55 -4.476 -10.814 0.180 1.00 9.05 N ATOM 872 CA THR A 55 -5.535 -9.861 0.066 1.00 9.03 C ATOM 873 C THR A 55 -5.662 -9.071 1.323 1.00 8.15 C ATOM 874 O THR A 55 -5.276 -9.482 2.416 1.00 5.91 O ATOM 875 CB THR A 55 -6.837 -10.534 -0.255 1.00 11.15 C ATOM 876 OG1 THR A 55 -7.320 -11.374 0.783 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.709 -11.317 -1.573 1.00 11.71 C ATOM 0 H THR A 55 -4.764 -11.722 0.544 1.00 9.05 H new ATOM 0 HA THR A 55 -5.290 -9.185 -0.753 1.00 9.03 H new ATOM 0 HB THR A 55 -7.579 -9.742 -0.362 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.221 -11.088 1.042 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.657 -11.803 -1.801 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.450 -10.631 -2.380 1.00 11.71 H new ATOM 0 HG23 THR A 55 -5.929 -12.072 -1.474 1.00 11.71 H new ATOM 885 N LEU A 56 -6.289 -7.892 1.162 1.00 6.91 N ATOM 886 CA LEU A 56 -6.600 -7.038 2.265 1.00 8.29 C ATOM 887 C LEU A 56 -7.476 -7.670 3.291 1.00 8.05 C ATOM 888 O LEU A 56 -7.233 -7.473 4.481 1.00 10.17 O ATOM 889 CB LEU A 56 -7.419 -5.869 1.692 1.00 6.60 C ATOM 890 CG LEU A 56 -6.567 -4.841 0.929 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.333 -3.925 -0.040 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.982 -3.865 1.964 1.00 9.85 C ATOM 0 H LEU A 56 -6.583 -7.527 0.256 1.00 6.91 H new ATOM 0 HA LEU A 56 -5.658 -6.765 2.740 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.183 -6.264 1.023 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.939 -5.365 2.507 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.855 -5.436 0.358 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.635 -3.241 -0.523 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.830 -4.531 -0.798 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.078 -3.353 0.513 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.370 -3.120 1.456 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.794 -3.367 2.494 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.367 -4.415 2.676 1.00 9.85 H new ATOM 904 N SER A 57 -8.530 -8.353 2.811 1.00 8.92 N ATOM 905 CA SER A 57 -9.373 -9.281 3.498 1.00 9.00 C ATOM 906 C SER A 57 -8.647 -10.250 4.366 1.00 9.44 C ATOM 907 O SER A 57 -9.068 -10.465 5.501 1.00 10.91 O ATOM 908 CB SER A 57 -10.503 -9.838 2.615 1.00 10.32 C ATOM 909 OG SER A 57 -9.951 -10.469 1.469 1.00 13.59 O ATOM 0 H SER A 57 -8.820 -8.241 1.839 1.00 8.92 H new ATOM 0 HA SER A 57 -9.916 -8.705 4.247 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.102 -10.551 3.181 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.171 -9.032 2.311 1.00 10.32 H new ATOM 0 HG SER A 57 -9.758 -9.794 0.785 1.00 13.59 H new ATOM 915 N ASP A 58 -7.530 -10.825 3.884 1.00 9.11 N ATOM 916 CA ASP A 58 -6.775 -11.762 4.656 1.00 7.91 C ATOM 917 C ASP A 58 -6.176 -11.217 5.906 1.00 9.12 C ATOM 918 O ASP A 58 -6.329 -11.731 7.013 1.00 8.61 O ATOM 919 CB ASP A 58 -5.609 -12.180 3.744 1.00 8.41 C ATOM 920 CG ASP A 58 -4.773 -13.400 4.105 1.00 11.50 C ATOM 921 OD1 ASP A 58 -4.835 -13.727 5.320 1.00 10.05 O ATOM 922 OD2 ASP A 58 -4.055 -13.930 3.216 1.00 11.70 O ATOM 0 H ASP A 58 -7.149 -10.640 2.956 1.00 9.11 H new ATOM 0 HA ASP A 58 -7.448 -12.560 4.969 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -6.018 -12.348 2.748 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -4.931 -11.330 3.671 1.00 8.41 H new ATOM 927 N TYR A 59 -5.656 -9.983 5.776 1.00 7.97 N ATOM 928 CA TYR A 59 -4.961 -9.236 6.777 1.00 8.45 C ATOM 929 C TYR A 59 -5.926 -8.549 7.682 1.00 10.98 C ATOM 930 O TYR A 59 -5.565 -8.201 8.805 1.00 12.95 O ATOM 931 CB TYR A 59 -4.200 -8.120 6.042 1.00 7.94 C ATOM 932 CG TYR A 59 -2.816 -8.550 5.694 1.00 6.91 C ATOM 933 CD1 TYR A 59 -1.997 -8.849 6.757 1.00 6.98 C ATOM 934 CD2 TYR A 59 -2.410 -8.670 4.386 1.00 4.59 C ATOM 935 CE1 TYR A 59 -0.794 -9.441 6.454 1.00 6.52 C ATOM 936 CE2 TYR A 59 -1.127 -9.090 4.124 1.00 5.39 C ATOM 937 CZ TYR A 59 -0.337 -9.530 5.160 1.00 6.76 C ATOM 938 OH TYR A 59 0.972 -9.980 4.887 1.00 7.63 O ATOM 0 H TYR A 59 -5.729 -9.468 4.899 1.00 7.97 H new ATOM 0 HA TYR A 59 -4.319 -9.904 7.351 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -4.738 -7.847 5.134 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -4.160 -7.229 6.669 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -2.283 -8.631 7.775 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -3.088 -8.438 3.578 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -0.192 -9.847 7.253 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -0.744 -9.074 3.114 1.00 5.39 H new ATOM 0 HH TYR A 59 1.253 -10.610 5.583 1.00 7.63 H new ATOM 948 N ASN A 60 -7.203 -8.355 7.309 1.00 12.38 N ATOM 949 CA ASN A 60 -8.231 -7.701 8.057 1.00 13.94 C ATOM 950 C ASN A 60 -8.133 -6.218 7.940 1.00 14.16 C ATOM 951 O ASN A 60 -8.550 -5.471 8.823 1.00 14.26 O ATOM 952 CB ASN A 60 -8.542 -8.171 9.488 1.00 19.23 C ATOM 953 CG ASN A 60 -8.620 -9.687 9.595 1.00 22.65 C ATOM 954 OD1 ASN A 60 -7.756 -10.293 10.226 1.00 25.45 O ATOM 955 ND2 ASN A 60 -9.653 -10.305 8.961 1.00 24.09 N ATOM 0 H ASN A 60 -7.544 -8.685 6.406 1.00 12.38 H new ATOM 0 HA ASN A 60 -9.128 -8.058 7.551 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -7.772 -7.801 10.165 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -9.488 -7.737 9.813 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -9.738 -11.321 8.995 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -10.342 -9.752 8.451 1.00 24.09 H new ATOM 962 N ILE A 61 -7.674 -5.682 6.795 1.00 11.08 N ATOM 963 CA ILE A 61 -7.517 -4.299 6.470 1.00 11.78 C ATOM 964 C ILE A 61 -8.760 -3.807 5.812 1.00 13.74 C ATOM 965 O ILE A 61 -9.117 -4.314 4.750 1.00 14.60 O ATOM 966 CB ILE A 61 -6.354 -4.051 5.556 1.00 11.80 C ATOM 967 CG1 ILE A 61 -4.995 -4.564 6.062 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.200 -2.573 5.157 1.00 13.29 C ATOM 969 CD1 ILE A 61 -3.879 -4.551 5.018 1.00 11.42 C ATOM 0 H ILE A 61 -7.385 -6.280 6.021 1.00 11.08 H new ATOM 0 HA ILE A 61 -7.326 -3.765 7.401 1.00 11.78 H new ATOM 0 HB ILE A 61 -6.622 -4.645 4.682 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -4.686 -3.956 6.912 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -5.120 -5.583 6.428 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -5.341 -2.462 4.496 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.100 -2.240 4.641 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.050 -1.968 6.051 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -2.959 -4.929 5.464 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -4.161 -5.184 4.176 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -3.720 -3.531 4.668 1.00 11.42 H new ATOM 981 N GLN A 62 -9.520 -3.017 6.591 1.00 13.97 N ATOM 982 CA GLN A 62 -10.851 -2.537 6.384 1.00 15.52 C ATOM 983 C GLN A 62 -10.837 -1.110 5.955 1.00 13.94 C ATOM 984 O GLN A 62 -9.746 -0.565 5.792 1.00 12.15 O ATOM 985 CB GLN A 62 -11.670 -2.579 7.685 1.00 19.53 C ATOM 986 CG GLN A 62 -11.182 -1.756 8.879 1.00 26.38 C ATOM 987 CD GLN A 62 -12.299 -1.651 9.909 1.00 30.61 C ATOM 988 OE1 GLN A 62 -13.096 -0.716 9.950 1.00 33.23 O ATOM 989 NE2 GLN A 62 -12.316 -2.651 10.831 1.00 32.71 N ATOM 0 H GLN A 62 -9.150 -2.674 7.477 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.292 -3.181 5.623 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.684 -2.254 7.450 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -11.735 -3.620 8.003 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -10.304 -2.225 9.324 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -10.880 -0.761 8.551 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -11.641 -3.413 10.769 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -13.004 -2.639 11.584 1.00 32.71 H new ATOM 998 N LYS A 63 -11.955 -0.375 5.813 1.00 11.73 N ATOM 999 CA LYS A 63 -11.811 0.997 5.437 1.00 11.97 C ATOM 1000 C LYS A 63 -11.188 1.856 6.483 1.00 10.41 C ATOM 1001 O LYS A 63 -11.155 1.466 7.649 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.170 1.626 5.090 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.054 1.954 6.295 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.390 2.597 5.918 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.381 2.672 7.081 1.00 23.42 C ATOM 1006 NZ LYS A 63 -15.829 3.122 8.379 1.00 25.97 N ATOM 0 H LYS A 63 -12.910 -0.707 5.950 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.148 0.966 4.572 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.996 2.542 4.525 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.713 0.945 4.434 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.246 1.038 6.854 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.512 2.626 6.960 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.206 3.604 5.542 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.840 2.030 5.103 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.190 3.347 6.800 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.823 1.685 7.220 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -16.595 3.184 9.079 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -15.114 2.441 8.707 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -15.389 4.057 8.264 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.619 3.003 6.072 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.164 4.072 6.906 1.00 10.94 C ATOM 1022 C GLU A 64 -8.918 3.636 7.597 1.00 9.74 C ATOM 1023 O GLU A 64 -8.383 4.315 8.472 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.203 4.722 7.834 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.377 5.306 7.044 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.389 5.902 8.011 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.345 5.151 8.344 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.324 7.141 8.230 1.00 31.72 O ATOM 0 H GLU A 64 -10.466 3.196 5.082 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.949 4.913 6.246 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.573 3.981 8.542 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.728 5.511 8.417 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -12.021 6.072 6.355 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.847 4.529 6.442 1.00 24.16 H new ATOM 1035 N SER A 65 -8.396 2.441 7.270 1.00 6.85 N ATOM 1036 CA SER A 65 -7.108 1.967 7.672 1.00 6.90 C ATOM 1037 C SER A 65 -5.940 2.649 7.046 1.00 4.72 C ATOM 1038 O SER A 65 -6.096 3.174 5.944 1.00 3.91 O ATOM 1039 CB SER A 65 -6.982 0.506 7.208 1.00 7.28 C ATOM 1040 OG SER A 65 -7.922 -0.381 7.796 1.00 10.56 O ATOM 0 H SER A 65 -8.901 1.768 6.693 1.00 6.85 H new ATOM 0 HA SER A 65 -7.070 2.140 8.748 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.097 0.471 6.125 1.00 7.28 H new ATOM 0 HB3 SER A 65 -5.976 0.152 7.434 1.00 7.28 H new ATOM 0 HG SER A 65 -8.579 -0.654 7.123 1.00 10.56 H new ATOM 1046 N THR A 66 -4.785 2.751 7.726 1.00 4.48 N ATOM 1047 CA THR A 66 -3.677 3.567 7.335 1.00 3.80 C ATOM 1048 C THR A 66 -2.539 2.623 7.155 1.00 4.60 C ATOM 1049 O THR A 66 -2.051 1.925 8.043 1.00 5.33 O ATOM 1050 CB THR A 66 -3.248 4.537 8.395 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.403 5.221 8.858 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.302 5.616 7.843 1.00 3.40 C ATOM 0 H THR A 66 -4.615 2.239 8.592 1.00 4.48 H new ATOM 0 HA THR A 66 -3.960 4.140 6.452 1.00 3.80 H new ATOM 0 HB THR A 66 -2.738 3.971 9.175 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.147 5.861 9.555 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.018 6.296 8.646 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.409 5.143 7.435 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.808 6.175 7.056 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.918 2.555 5.964 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.737 1.841 5.589 1.00 3.85 C ATOM 1062 C LEU A 67 0.431 2.764 5.655 1.00 3.80 C ATOM 1063 O LEU A 67 0.357 3.838 5.060 1.00 5.54 O ATOM 1064 CB LEU A 67 -0.805 1.260 4.166 1.00 7.18 C ATOM 1065 CG LEU A 67 -1.760 0.079 3.922 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.256 0.376 4.120 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.421 -0.518 2.545 1.00 8.12 C ATOM 0 H LEU A 67 -2.295 3.067 5.166 1.00 4.17 H new ATOM 0 HA LEU A 67 -0.640 1.007 6.285 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.087 2.065 3.488 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.199 0.943 3.884 1.00 7.18 H new ATOM 0 HG LEU A 67 -1.590 -0.660 4.705 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.835 -0.526 3.922 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.430 0.701 5.146 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.565 1.164 3.433 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.082 -1.360 2.341 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.554 0.243 1.776 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -0.386 -0.860 2.542 1.00 8.12 H new ATOM 1079 N HIS A 68 1.553 2.467 6.335 1.00 2.94 N ATOM 1080 CA HIS A 68 2.710 3.307 6.323 1.00 4.17 C ATOM 1081 C HIS A 68 3.755 2.873 5.354 1.00 5.32 C ATOM 1082 O HIS A 68 4.105 1.699 5.240 1.00 7.70 O ATOM 1083 CB HIS A 68 3.562 3.206 7.600 1.00 5.57 C ATOM 1084 CG HIS A 68 2.795 3.467 8.862 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.691 2.385 9.712 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.240 4.525 9.512 1.00 12.79 C ATOM 1087 CE1 HIS A 68 2.131 2.883 10.848 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.827 4.165 10.778 1.00 16.30 N ATOM 0 H HIS A 68 1.658 1.627 6.904 1.00 2.94 H new ATOM 0 HA HIS A 68 2.252 4.277 6.130 1.00 4.17 H new ATOM 0 HB2 HIS A 68 4.003 2.211 7.653 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.386 3.917 7.533 1.00 5.57 H new ATOM 0 HD2 HIS A 68 2.136 5.515 9.093 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.952 2.283 11.728 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.391 4.750 11.490 1.00 16.30 H new ATOM 1096 N LEU A 69 4.260 3.848 4.576 1.00 5.29 N ATOM 1097 CA LEU A 69 5.105 3.602 3.449 1.00 3.97 C ATOM 1098 C LEU A 69 6.496 4.027 3.769 1.00 5.07 C ATOM 1099 O LEU A 69 6.834 5.206 3.871 1.00 4.34 O ATOM 1100 CB LEU A 69 4.587 4.397 2.238 1.00 6.08 C ATOM 1101 CG LEU A 69 4.982 3.823 0.867 1.00 7.37 C ATOM 1102 CD1 LEU A 69 3.894 4.165 -0.164 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.380 4.218 0.362 1.00 6.87 C ATOM 0 H LEU A 69 4.074 4.838 4.737 1.00 5.29 H new ATOM 0 HA LEU A 69 5.098 2.538 3.213 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.500 4.448 2.294 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.958 5.419 2.308 1.00 6.08 H new ATOM 0 HG LEU A 69 5.052 2.744 1.003 1.00 7.37 H new ATOM 0 HD11 LEU A 69 4.173 3.759 -1.136 1.00 9.96 H new ATOM 0 HD12 LEU A 69 2.945 3.732 0.151 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.792 5.248 -0.239 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.558 3.761 -0.611 1.00 6.87 H new ATOM 0 HD22 LEU A 69 6.441 5.302 0.270 1.00 6.87 H new ATOM 0 HD23 LEU A 69 7.134 3.871 1.069 1.00 6.87 H new ATOM 1115 N VAL A 70 7.410 3.044 3.862 1.00 4.29 N ATOM 1116 CA VAL A 70 8.823 3.260 3.842 1.00 6.26 C ATOM 1117 C VAL A 70 9.348 3.149 2.452 1.00 9.22 C ATOM 1118 O VAL A 70 9.006 2.153 1.816 1.00 9.36 O ATOM 1119 CB VAL A 70 9.540 2.300 4.745 1.00 8.69 C ATOM 1120 CG1 VAL A 70 11.018 2.696 4.900 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.845 2.261 6.116 1.00 8.54 C ATOM 0 H VAL A 70 7.154 2.061 3.955 1.00 4.29 H new ATOM 0 HA VAL A 70 9.007 4.269 4.212 1.00 6.26 H new ATOM 0 HB VAL A 70 9.505 1.306 4.300 1.00 8.69 H new ATOM 0 HG11 VAL A 70 11.518 1.986 5.559 1.00 9.76 H new ATOM 0 HG12 VAL A 70 11.501 2.687 3.923 1.00 9.76 H new ATOM 0 HG13 VAL A 70 11.084 3.696 5.328 1.00 9.76 H new ATOM 0 HG21 VAL A 70 9.368 1.563 6.769 1.00 8.54 H new ATOM 0 HG22 VAL A 70 8.861 3.256 6.561 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.812 1.936 5.991 1.00 8.54 H new ATOM 1131 N LEU A 71 10.125 4.147 1.994 1.00 12.71 N ATOM 1132 CA LEU A 71 10.782 4.228 0.726 1.00 16.06 C ATOM 1133 C LEU A 71 12.124 3.603 0.895 1.00 18.09 C ATOM 1134 O LEU A 71 12.897 4.008 1.761 1.00 19.26 O ATOM 1135 CB LEU A 71 10.937 5.703 0.318 1.00 17.10 C ATOM 1136 CG LEU A 71 9.571 6.345 0.020 1.00 19.37 C ATOM 1137 CD1 LEU A 71 9.838 7.852 -0.127 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.035 5.774 -1.303 1.00 17.51 C ATOM 0 H LEU A 71 10.309 4.972 2.565 1.00 12.71 H new ATOM 0 HA LEU A 71 10.210 3.718 -0.049 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.434 6.254 1.117 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.575 5.774 -0.563 1.00 17.10 H new ATOM 0 HG LEU A 71 8.839 6.148 0.803 1.00 19.37 H new ATOM 0 HD11 LEU A 71 8.902 8.368 -0.341 1.00 19.57 H new ATOM 0 HD12 LEU A 71 10.262 8.238 0.800 1.00 19.57 H new ATOM 0 HD13 LEU A 71 10.539 8.019 -0.944 1.00 19.57 H new ATOM 0 HD21 LEU A 71 8.066 6.221 -1.526 1.00 17.51 H new ATOM 0 HD22 LEU A 71 9.734 6.002 -2.108 1.00 17.51 H new ATOM 0 HD23 LEU A 71 8.924 4.693 -1.214 1.00 17.51 H new ATOM 1150 N ARG A 72 12.407 2.560 0.094 1.00 21.47 N ATOM 1151 CA ARG A 72 13.595 1.785 0.275 1.00 25.83 C ATOM 1152 C ARG A 72 14.650 1.818 -0.776 1.00 27.74 C ATOM 1153 O ARG A 72 14.341 2.145 -1.921 1.00 30.65 O ATOM 1154 CB ARG A 72 13.252 0.340 0.674 1.00 28.49 C ATOM 1155 CG ARG A 72 12.623 -0.464 -0.466 1.00 31.79 C ATOM 1156 CD ARG A 72 12.428 -1.979 -0.378 1.00 34.05 C ATOM 1157 NE ARG A 72 13.826 -2.470 -0.217 1.00 35.08 N ATOM 1158 CZ ARG A 72 14.223 -3.770 -0.341 1.00 34.67 C ATOM 1159 NH1 ARG A 72 13.336 -4.793 -0.515 1.00 35.02 N ATOM 1160 NH2 ARG A 72 15.556 -4.036 -0.216 1.00 34.97 N ATOM 0 H ARG A 72 11.814 2.254 -0.678 1.00 21.47 H new ATOM 0 HA ARG A 72 14.086 2.319 1.089 1.00 25.83 H new ATOM 0 HB2 ARG A 72 14.159 -0.163 1.008 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.566 0.356 1.521 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.640 -0.031 -0.651 1.00 31.79 H new ATOM 0 HG3 ARG A 72 13.227 -0.276 -1.354 1.00 31.79 H new ATOM 0 HD2 ARG A 72 11.799 -2.260 0.466 1.00 34.05 H new ATOM 0 HD3 ARG A 72 11.956 -2.381 -1.275 1.00 34.05 H new ATOM 0 HE ARG A 72 14.543 -1.779 0.003 1.00 35.08 H new ATOM 0 HH11 ARG A 72 12.335 -4.599 -0.556 1.00 35.02 H new ATOM 0 HH12 ARG A 72 13.674 -5.751 -0.604 1.00 35.02 H new ATOM 0 HH21 ARG A 72 16.213 -3.277 -0.037 1.00 34.97 H new ATOM 0 HH22 ARG A 72 15.895 -4.994 -0.302 1.00 34.97 H new ATOM 1174 N LEU A 73 15.854 1.280 -0.511 1.00 28.93 N ATOM 1175 CA LEU A 73 16.894 1.166 -1.485 1.00 30.76 C ATOM 1176 C LEU A 73 16.955 -0.273 -1.868 1.00 32.18 C ATOM 1177 O LEU A 73 16.220 -1.037 -1.245 1.00 32.31 O ATOM 1178 CB LEU A 73 18.215 1.681 -0.889 1.00 30.53 C ATOM 1179 CG LEU A 73 18.198 3.039 -0.166 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.610 3.266 0.401 1.00 29.11 C ATOM 1181 CD2 LEU A 73 17.771 4.244 -1.020 1.00 29.57 C ATOM 0 H LEU A 73 16.111 0.914 0.406 1.00 28.93 H new ATOM 0 HA LEU A 73 16.706 1.769 -2.373 1.00 30.76 H new ATOM 0 HB2 LEU A 73 18.579 0.932 -0.185 1.00 30.53 H new ATOM 0 HB3 LEU A 73 18.945 1.741 -1.696 1.00 30.53 H new ATOM 0 HG LEU A 73 17.432 2.982 0.607 1.00 30.16 H new ATOM 0 HD11 LEU A 73 19.643 4.222 0.924 1.00 29.11 H new ATOM 0 HD12 LEU A 73 19.856 2.463 1.096 1.00 29.11 H new ATOM 0 HD13 LEU A 73 20.333 3.274 -0.415 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.795 5.148 -0.411 1.00 29.57 H new ATOM 0 HD22 LEU A 73 18.455 4.355 -1.861 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.760 4.085 -1.394 1.00 29.57 H new ATOM 1193 N ARG A 74 17.924 -0.711 -2.691 1.00 33.82 N ATOM 1194 CA ARG A 74 18.086 -2.080 -3.072 1.00 35.33 C ATOM 1195 C ARG A 74 19.012 -2.899 -2.241 1.00 36.22 C ATOM 1196 O ARG A 74 19.766 -2.448 -1.380 1.00 36.70 O ATOM 1197 CB ARG A 74 18.579 -2.159 -4.526 1.00 36.91 C ATOM 1198 CG ARG A 74 17.505 -1.609 -5.468 1.00 38.62 C ATOM 1199 CD ARG A 74 17.673 -2.131 -6.896 1.00 39.75 C ATOM 1200 NE ARG A 74 16.432 -1.612 -7.538 1.00 41.13 N ATOM 1201 CZ ARG A 74 16.071 -2.053 -8.778 1.00 41.91 C ATOM 1202 NH1 ARG A 74 16.930 -2.702 -9.617 1.00 42.75 N ATOM 1203 NH2 ARG A 74 14.859 -1.736 -9.321 1.00 41.93 N ATOM 0 H ARG A 74 18.619 -0.091 -3.106 1.00 33.82 H new ATOM 0 HA ARG A 74 17.093 -2.506 -2.927 1.00 35.33 H new ATOM 0 HB2 ARG A 74 19.501 -1.589 -4.639 1.00 36.91 H new ATOM 0 HB3 ARG A 74 18.809 -3.192 -4.786 1.00 36.91 H new ATOM 0 HG2 ARG A 74 16.519 -1.886 -5.095 1.00 38.62 H new ATOM 0 HG3 ARG A 74 17.550 -0.520 -5.473 1.00 38.62 H new ATOM 0 HD2 ARG A 74 18.575 -1.746 -7.372 1.00 39.75 H new ATOM 0 HD3 ARG A 74 17.732 -3.219 -6.933 1.00 39.75 H new ATOM 0 HE ARG A 74 15.853 -0.928 -7.051 1.00 41.13 H new ATOM 0 HH11 ARG A 74 17.892 -2.877 -9.326 1.00 42.75 H new ATOM 0 HH12 ARG A 74 16.610 -3.012 -10.535 1.00 42.75 H new ATOM 0 HH21 ARG A 74 14.201 -1.158 -8.798 1.00 41.93 H new ATOM 0 HH22 ARG A 74 14.611 -2.077 -10.250 1.00 41.93 H new ATOM 1217 N GLY A 75 18.969 -4.207 -2.552 1.00 36.31 N ATOM 1218 CA GLY A 75 19.739 -5.208 -1.883 1.00 36.07 C ATOM 1219 C GLY A 75 18.914 -6.264 -1.231 1.00 36.16 C ATOM 1220 O GLY A 75 19.281 -6.910 -0.251 1.00 36.26 O ATOM 0 H GLY A 75 18.378 -4.580 -3.295 1.00 36.31 H new ATOM 0 HA2 GLY A 75 20.411 -5.677 -2.602 1.00 36.07 H new ATOM 0 HA3 GLY A 75 20.363 -4.729 -1.128 1.00 36.07 H new ATOM 1224 N GLY A 76 17.720 -6.504 -1.802 1.00 36.05 N ATOM 1225 CA GLY A 76 17.004 -7.600 -1.226 1.00 36.19 C ATOM 1226 C GLY A 76 15.598 -7.222 -0.781 1.00 36.20 C ATOM 1227 O GLY A 76 14.816 -6.688 -1.612 1.00 36.13 O ATOM 1228 OXT GLY A 76 15.244 -7.322 0.424 1.00 36.27 O ATOM 0 H GLY A 76 17.286 -6.003 -2.577 1.00 36.05 H new ATOM 0 HA2 GLY A 76 16.944 -8.410 -1.953 1.00 36.19 H new ATOM 0 HA3 GLY A 76 17.560 -7.981 -0.370 1.00 36.19 H new TER 1232 GLY A 76