USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 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 22 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 25 ASN : amide:sc= -0.0856 X(o=-0.086,f=-0.32) USER MOD Set 2.1: A 7 THR OG1 : rot 170:sc= 0.5 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 174:sc= 0.654 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 151:sc= 0.609 USER MOD Single : A 1 MET CE :methyl -173:sc= -1.55 (180deg=-1.71) USER MOD Single : A 1 MET N :NH3+ -170:sc= 1.01 (180deg=0.937) USER MOD Single : A 2 GLN : amide:sc= -0.483 K(o=-0.48,f=-1) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 0.93 (180deg=-0.576!) USER MOD Single : A 14 THR OG1 : rot -60:sc= 0.253 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 157:sc= 1.25 (180deg=1.08) USER MOD Single : A 29 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00266) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1!) USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= -0.197 (180deg=-0.832) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 41 GLN : amide:sc= 0.15 K(o=0.15,f=-4.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 55 THR OG1 : rot -52:sc= 1.06 USER MOD Single : A 57 SER OG : rot 74:sc= 1.2 USER MOD Single : A 59 TYR OH : rot 70:sc= 0.612 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0.726 K(o=0.73,f=-0.26) USER MOD Single : A 63 LYS NZ :NH3+ -161:sc= -0.0156 (180deg=-0.292) USER MOD Single : A 65 SER OG : rot 170:sc= 0 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 -10.796 3.046 -6.684 1.00 9.67 N ATOM 2 CA MET A 1 -10.799 3.383 -5.243 1.00 10.38 C ATOM 3 C MET A 1 -9.599 4.196 -4.900 1.00 9.62 C ATOM 4 O MET A 1 -8.480 3.833 -5.260 1.00 9.62 O ATOM 5 CB MET A 1 -10.715 2.054 -4.475 1.00 13.77 C ATOM 6 CG MET A 1 -10.457 2.239 -2.978 1.00 16.29 C ATOM 7 SD MET A 1 -10.134 0.686 -2.089 1.00 17.17 S ATOM 8 CE MET A 1 -11.776 -0.040 -2.364 1.00 16.11 C ATOM 0 H1 MET A 1 -11.712 2.629 -6.945 1.00 9.67 H new ATOM 0 H2 MET A 1 -10.637 3.909 -7.242 1.00 9.67 H new ATOM 0 H3 MET A 1 -10.037 2.363 -6.879 1.00 9.67 H new ATOM 0 HA MET A 1 -11.695 3.950 -4.990 1.00 10.38 H new ATOM 0 HB2 MET A 1 -11.646 1.503 -4.612 1.00 13.77 H new ATOM 0 HB3 MET A 1 -9.918 1.445 -4.902 1.00 13.77 H new ATOM 0 HG2 MET A 1 -9.605 2.906 -2.846 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.320 2.731 -2.529 1.00 16.29 H new ATOM 0 HE1 MET A 1 -11.865 -0.965 -1.795 1.00 16.11 H new ATOM 0 HE2 MET A 1 -12.543 0.662 -2.038 1.00 16.11 H new ATOM 0 HE3 MET A 1 -11.907 -0.253 -3.425 1.00 16.11 H new ATOM 20 N GLN A 2 -9.736 5.329 -4.187 1.00 9.27 N ATOM 21 CA GLN A 2 -8.594 6.026 -3.683 1.00 9.07 C ATOM 22 C GLN A 2 -8.170 5.530 -2.344 1.00 8.72 C ATOM 23 O GLN A 2 -9.024 5.294 -1.490 1.00 8.22 O ATOM 24 CB GLN A 2 -9.001 7.509 -3.634 1.00 14.46 C ATOM 25 CG GLN A 2 -7.995 8.565 -3.171 1.00 17.01 C ATOM 26 CD GLN A 2 -8.738 9.822 -2.743 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.714 9.859 -1.996 1.00 21.89 O ATOM 28 NE2 GLN A 2 -8.329 10.967 -3.355 1.00 19.49 N ATOM 0 H GLN A 2 -10.632 5.760 -3.961 1.00 9.27 H new ATOM 0 HA GLN A 2 -7.728 5.867 -4.326 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -9.326 7.789 -4.636 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.872 7.584 -2.983 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -7.403 8.179 -2.341 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -7.299 8.798 -3.977 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -7.521 10.952 -3.977 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -8.830 11.840 -3.191 1.00 19.49 H new ATOM 37 N ILE A 3 -6.866 5.292 -2.116 1.00 5.87 N ATOM 38 CA ILE A 3 -6.349 5.177 -0.788 1.00 5.07 C ATOM 39 C ILE A 3 -5.272 6.180 -0.554 1.00 4.01 C ATOM 40 O ILE A 3 -4.807 6.854 -1.473 1.00 4.61 O ATOM 41 CB ILE A 3 -5.956 3.794 -0.360 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.077 3.140 -1.439 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.187 2.895 -0.151 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.396 1.811 -1.115 1.00 10.83 C ATOM 0 H ILE A 3 -6.169 5.179 -2.852 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.189 5.404 -0.132 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.414 3.891 0.581 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.695 2.989 -2.324 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.299 3.854 -1.711 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -6.863 1.901 0.158 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.825 3.326 0.621 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.746 2.821 -1.084 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -3.814 1.481 -1.975 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.735 1.940 -0.258 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.153 1.062 -0.880 1.00 10.83 H new ATOM 56 N PHE A 4 -4.773 6.362 0.681 1.00 4.55 N ATOM 57 CA PHE A 4 -3.677 7.184 1.091 1.00 4.68 C ATOM 58 C PHE A 4 -2.593 6.322 1.641 1.00 5.30 C ATOM 59 O PHE A 4 -2.851 5.724 2.684 1.00 5.58 O ATOM 60 CB PHE A 4 -4.161 8.111 2.219 1.00 4.83 C ATOM 61 CG PHE A 4 -5.192 9.058 1.710 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.851 10.001 0.768 1.00 8.34 C ATOM 63 CD2 PHE A 4 -6.514 8.928 2.065 1.00 6.69 C ATOM 64 CE1 PHE A 4 -5.826 10.820 0.249 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.469 9.806 1.609 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.124 10.778 0.701 1.00 8.90 C ATOM 0 H PHE A 4 -5.185 5.878 1.479 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.308 7.758 0.241 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.575 7.517 3.034 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.317 8.668 2.627 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -3.827 10.097 0.439 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -6.809 8.118 2.716 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -5.565 11.515 -0.535 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -8.487 9.732 1.963 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.855 11.492 0.351 1.00 8.90 H new ATOM 76 N VAL A 5 -1.369 6.357 1.085 1.00 4.44 N ATOM 77 CA VAL A 5 -0.240 5.674 1.636 1.00 3.87 C ATOM 78 C VAL A 5 0.710 6.623 2.282 1.00 4.93 C ATOM 79 O VAL A 5 1.350 7.492 1.691 1.00 6.84 O ATOM 80 CB VAL A 5 0.366 4.941 0.476 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.578 4.099 0.908 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.641 3.964 -0.156 1.00 9.13 C ATOM 0 H VAL A 5 -1.159 6.873 0.231 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.517 4.985 2.434 1.00 3.87 H new ATOM 0 HB VAL A 5 0.665 5.709 -0.237 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.990 3.583 0.041 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.339 4.750 1.338 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.265 3.366 1.652 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.171 3.449 -0.994 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.956 3.233 0.589 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.510 4.517 -0.512 1.00 9.13 H new ATOM 92 N LYS A 6 0.720 6.668 3.626 1.00 6.04 N ATOM 93 CA LYS A 6 1.585 7.601 4.278 1.00 6.12 C ATOM 94 C LYS A 6 2.988 7.121 4.423 1.00 6.57 C ATOM 95 O LYS A 6 3.132 5.964 4.813 1.00 5.76 O ATOM 96 CB LYS A 6 1.028 8.028 5.647 1.00 7.45 C ATOM 97 CG LYS A 6 -0.353 8.675 5.525 1.00 11.12 C ATOM 98 CD LYS A 6 -0.930 9.124 6.869 1.00 14.54 C ATOM 99 CE LYS A 6 -0.392 10.424 7.470 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.007 11.556 6.741 1.00 20.55 N ATOM 0 H LYS A 6 0.154 6.084 4.241 1.00 6.04 H new ATOM 0 HA LYS A 6 1.617 8.468 3.618 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.965 7.158 6.300 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.717 8.730 6.116 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.286 9.536 4.860 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.039 7.966 5.061 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.009 9.228 6.754 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.762 8.325 7.591 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.631 10.480 8.532 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.694 10.462 7.385 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.736 12.451 7.197 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.676 11.555 5.755 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.042 11.459 6.758 1.00 20.55 H new ATOM 114 N THR A 7 3.986 7.968 4.113 1.00 7.41 N ATOM 115 CA THR A 7 5.345 7.522 4.119 1.00 7.48 C ATOM 116 C THR A 7 5.942 7.650 5.478 1.00 8.75 C ATOM 117 O THR A 7 5.250 8.056 6.410 1.00 8.58 O ATOM 118 CB THR A 7 6.226 8.143 3.076 1.00 9.61 C ATOM 119 OG1 THR A 7 6.497 9.533 3.172 1.00 11.78 O ATOM 120 CG2 THR A 7 5.580 7.854 1.710 1.00 9.17 C ATOM 0 H THR A 7 3.856 8.948 3.862 1.00 7.41 H new ATOM 0 HA THR A 7 5.296 6.469 3.843 1.00 7.48 H new ATOM 0 HB THR A 7 7.206 7.690 3.226 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.202 9.773 2.536 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.191 8.290 0.919 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.509 6.776 1.562 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.582 8.291 1.680 1.00 9.17 H new ATOM 128 N LEU A 8 7.194 7.204 5.687 1.00 9.84 N ATOM 129 CA LEU A 8 7.900 7.308 6.926 1.00 14.15 C ATOM 130 C LEU A 8 8.282 8.728 7.167 1.00 17.37 C ATOM 131 O LEU A 8 8.078 9.231 8.271 1.00 17.01 O ATOM 132 CB LEU A 8 9.034 6.272 7.006 1.00 16.63 C ATOM 133 CG LEU A 8 9.746 5.945 8.329 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.142 4.460 8.399 1.00 18.59 C ATOM 135 CD2 LEU A 8 11.051 6.742 8.489 1.00 19.31 C ATOM 0 H LEU A 8 7.740 6.749 4.956 1.00 9.84 H new ATOM 0 HA LEU A 8 7.257 7.042 7.765 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.630 5.334 6.626 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.804 6.594 6.306 1.00 16.63 H new ATOM 0 HG LEU A 8 9.036 6.204 9.114 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.643 4.261 9.346 1.00 18.59 H new ATOM 0 HD12 LEU A 8 9.248 3.841 8.325 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.816 4.224 7.576 1.00 18.59 H new ATOM 0 HD21 LEU A 8 11.523 6.482 9.437 1.00 19.31 H new ATOM 0 HD22 LEU A 8 11.727 6.501 7.669 1.00 19.31 H new ATOM 0 HD23 LEU A 8 10.830 7.809 8.475 1.00 19.31 H new ATOM 147 N THR A 9 8.793 9.414 6.130 1.00 18.33 N ATOM 148 CA THR A 9 9.264 10.764 6.179 1.00 19.24 C ATOM 149 C THR A 9 8.190 11.780 6.363 1.00 19.48 C ATOM 150 O THR A 9 8.209 12.548 7.324 1.00 23.14 O ATOM 151 CB THR A 9 10.090 11.261 5.030 1.00 18.97 C ATOM 152 OG1 THR A 9 9.634 10.778 3.775 1.00 20.24 O ATOM 153 CG2 THR A 9 11.524 10.739 5.220 1.00 19.70 C ATOM 0 H THR A 9 8.883 9.001 5.201 1.00 18.33 H new ATOM 0 HA THR A 9 9.909 10.674 7.053 1.00 19.24 H new ATOM 0 HB THR A 9 10.025 12.349 5.024 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.204 11.132 3.061 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.149 11.085 4.397 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.925 11.112 6.162 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.515 9.649 5.235 1.00 19.70 H new ATOM 161 N GLY A 10 7.262 11.910 5.399 1.00 19.43 N ATOM 162 CA GLY A 10 6.212 12.841 5.674 1.00 18.74 C ATOM 163 C GLY A 10 5.275 13.100 4.545 1.00 17.62 C ATOM 164 O GLY A 10 4.681 14.173 4.451 1.00 19.74 O ATOM 0 H GLY A 10 7.231 11.420 4.505 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.637 12.473 6.524 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.659 13.788 5.977 1.00 18.74 H new ATOM 168 N LYS A 11 5.217 12.151 3.594 1.00 13.56 N ATOM 169 CA LYS A 11 4.467 12.301 2.386 1.00 11.91 C ATOM 170 C LYS A 11 3.245 11.458 2.515 1.00 10.18 C ATOM 171 O LYS A 11 3.337 10.299 2.919 1.00 9.10 O ATOM 172 CB LYS A 11 5.280 11.905 1.142 1.00 13.43 C ATOM 173 CG LYS A 11 4.490 11.983 -0.166 1.00 16.69 C ATOM 174 CD LYS A 11 5.345 11.911 -1.433 1.00 17.92 C ATOM 175 CE LYS A 11 4.486 12.008 -2.696 1.00 20.81 C ATOM 176 NZ LYS A 11 5.322 12.124 -3.911 1.00 21.93 N ATOM 0 H LYS A 11 5.703 11.257 3.667 1.00 13.56 H new ATOM 0 HA LYS A 11 4.204 13.350 2.247 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.152 12.555 1.068 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.651 10.888 1.271 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.765 11.169 -0.186 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.924 12.914 -0.178 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.076 12.719 -1.426 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.904 10.975 -1.443 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.850 11.126 -2.773 1.00 20.81 H new ATOM 0 HE3 LYS A 11 3.826 12.872 -2.623 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 4.763 11.852 -4.744 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.646 13.107 -4.017 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 6.146 11.495 -3.827 1.00 21.93 H new ATOM 190 N THR A 12 2.048 11.902 2.093 1.00 9.63 N ATOM 191 CA THR A 12 0.881 11.085 1.966 1.00 9.85 C ATOM 192 C THR A 12 0.672 10.839 0.511 1.00 11.66 C ATOM 193 O THR A 12 0.466 11.819 -0.202 1.00 12.33 O ATOM 194 CB THR A 12 -0.315 11.810 2.508 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.162 11.876 3.919 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.637 11.066 2.253 1.00 9.63 C ATOM 0 H THR A 12 1.886 12.874 1.828 1.00 9.63 H new ATOM 0 HA THR A 12 1.008 10.153 2.517 1.00 9.85 H new ATOM 0 HB THR A 12 -0.363 12.782 2.016 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.609 12.679 4.259 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.464 11.641 2.669 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.784 10.943 1.180 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.601 10.086 2.729 1.00 9.63 H new ATOM 204 N ILE A 13 0.713 9.578 0.045 1.00 10.42 N ATOM 205 CA ILE A 13 0.649 9.397 -1.372 1.00 11.84 C ATOM 206 C ILE A 13 -0.746 8.991 -1.702 1.00 10.55 C ATOM 207 O ILE A 13 -1.150 8.018 -1.066 1.00 11.92 O ATOM 208 CB ILE A 13 1.473 8.224 -1.813 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.929 8.393 -1.349 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.220 7.963 -3.308 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.671 7.059 -1.415 1.00 16.46 C ATOM 0 H ILE A 13 0.786 8.731 0.608 1.00 10.42 H new ATOM 0 HA ILE A 13 0.989 10.319 -1.844 1.00 11.84 H new ATOM 0 HB ILE A 13 1.173 7.294 -1.329 1.00 14.86 H new ATOM 0 HG12 ILE A 13 3.434 9.128 -1.976 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.949 8.777 -0.329 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.816 7.111 -3.635 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.163 7.748 -3.466 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.501 8.845 -3.884 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.700 7.198 -1.083 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.176 6.335 -0.768 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.668 6.691 -2.441 1.00 16.46 H new ATOM 223 N THR A 14 -1.426 9.685 -2.632 1.00 9.39 N ATOM 224 CA THR A 14 -2.818 9.459 -2.871 1.00 9.63 C ATOM 225 C THR A 14 -2.812 8.623 -4.104 1.00 11.20 C ATOM 226 O THR A 14 -2.145 8.915 -5.095 1.00 11.63 O ATOM 227 CB THR A 14 -3.590 10.718 -3.133 1.00 10.38 C ATOM 228 OG1 THR A 14 -3.537 11.657 -2.069 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.085 10.386 -3.269 1.00 11.66 C ATOM 0 H THR A 14 -1.010 10.406 -3.221 1.00 9.39 H new ATOM 0 HA THR A 14 -3.298 9.006 -2.004 1.00 9.63 H new ATOM 0 HB THR A 14 -3.139 11.141 -4.030 1.00 10.38 H new ATOM 0 HG1 THR A 14 -3.908 11.253 -1.257 1.00 16.30 H new ATOM 0 HG21 THR A 14 -5.645 11.301 -3.459 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.230 9.693 -4.098 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.441 9.928 -2.346 1.00 11.66 H new ATOM 237 N LEU A 15 -3.477 7.457 -4.028 1.00 8.29 N ATOM 238 CA LEU A 15 -3.094 6.391 -4.900 1.00 9.03 C ATOM 239 C LEU A 15 -4.391 5.771 -5.291 1.00 8.59 C ATOM 240 O LEU A 15 -5.209 5.530 -4.405 1.00 7.79 O ATOM 241 CB LEU A 15 -2.151 5.477 -4.100 1.00 11.08 C ATOM 242 CG LEU A 15 -1.356 4.587 -5.070 1.00 15.79 C ATOM 243 CD1 LEU A 15 -0.432 5.463 -5.932 1.00 15.27 C ATOM 244 CD2 LEU A 15 -0.559 3.490 -4.344 1.00 15.88 C ATOM 0 H LEU A 15 -4.248 7.255 -3.391 1.00 8.29 H new ATOM 0 HA LEU A 15 -2.548 6.666 -5.802 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -1.469 6.078 -3.498 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -2.725 4.859 -3.410 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.070 4.071 -5.712 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.131 4.831 -6.619 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.031 6.174 -6.501 1.00 15.27 H new ATOM 0 HD13 LEU A 15 0.260 6.005 -5.288 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.016 2.891 -5.075 1.00 15.88 H new ATOM 0 HD22 LEU A 15 0.149 3.950 -3.655 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.244 2.851 -3.787 1.00 15.88 H new ATOM 256 N GLU A 16 -4.628 5.538 -6.595 1.00 11.04 N ATOM 257 CA GLU A 16 -5.928 5.184 -7.075 1.00 11.50 C ATOM 258 C GLU A 16 -5.733 3.796 -7.580 1.00 10.13 C ATOM 259 O GLU A 16 -5.133 3.552 -8.626 1.00 9.83 O ATOM 260 CB GLU A 16 -6.254 6.159 -8.219 1.00 17.22 C ATOM 261 CG GLU A 16 -7.457 5.765 -9.078 1.00 23.33 C ATOM 262 CD GLU A 16 -7.626 6.579 -10.353 1.00 26.99 C ATOM 263 OE1 GLU A 16 -7.433 7.824 -10.313 1.00 28.86 O ATOM 264 OE2 GLU A 16 -7.960 6.018 -11.430 1.00 28.90 O ATOM 0 H GLU A 16 -3.914 5.595 -7.321 1.00 11.04 H new ATOM 0 HA GLU A 16 -6.736 5.233 -6.345 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -6.437 7.146 -7.795 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -5.379 6.246 -8.863 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -7.365 4.712 -9.345 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.362 5.864 -8.478 1.00 23.33 H new ATOM 271 N VAL A 17 -6.269 2.814 -6.834 1.00 8.99 N ATOM 272 CA VAL A 17 -6.200 1.401 -7.039 1.00 8.85 C ATOM 273 C VAL A 17 -7.535 0.790 -7.289 1.00 8.04 C ATOM 274 O VAL A 17 -8.606 1.197 -6.841 1.00 8.99 O ATOM 275 CB VAL A 17 -5.569 0.758 -5.839 1.00 9.78 C ATOM 276 CG1 VAL A 17 -4.074 1.056 -5.637 1.00 12.05 C ATOM 277 CG2 VAL A 17 -6.281 1.270 -4.575 1.00 10.54 C ATOM 0 H VAL A 17 -6.808 3.038 -5.998 1.00 8.99 H new ATOM 0 HA VAL A 17 -5.597 1.229 -7.931 1.00 8.85 H new ATOM 0 HB VAL A 17 -5.669 -0.314 -6.011 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -3.718 0.544 -4.743 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -3.513 0.706 -6.503 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -3.930 2.130 -5.521 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -5.833 0.811 -3.694 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -6.177 2.353 -4.512 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -7.338 1.009 -4.622 1.00 10.54 H new ATOM 287 N GLU A 18 -7.557 -0.371 -7.968 1.00 7.29 N ATOM 288 CA GLU A 18 -8.770 -1.119 -8.088 1.00 7.08 C ATOM 289 C GLU A 18 -8.863 -2.057 -6.934 1.00 6.45 C ATOM 290 O GLU A 18 -7.771 -2.562 -6.675 1.00 5.28 O ATOM 291 CB GLU A 18 -8.672 -1.869 -9.427 1.00 10.28 C ATOM 292 CG GLU A 18 -9.960 -2.495 -9.964 1.00 12.65 C ATOM 293 CD GLU A 18 -11.097 -1.513 -10.211 1.00 14.15 C ATOM 294 OE1 GLU A 18 -10.914 -0.531 -10.978 1.00 18.17 O ATOM 295 OE2 GLU A 18 -12.184 -1.757 -9.622 1.00 14.33 O ATOM 0 H GLU A 18 -6.747 -0.787 -8.428 1.00 7.29 H new ATOM 0 HA GLU A 18 -9.663 -0.494 -8.075 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -8.293 -1.175 -10.178 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -7.929 -2.660 -9.320 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -9.734 -3.009 -10.898 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -10.301 -3.252 -9.258 1.00 12.65 H new ATOM 302 N PRO A 19 -9.913 -2.436 -6.267 1.00 7.24 N ATOM 303 CA PRO A 19 -9.900 -3.248 -5.086 1.00 7.07 C ATOM 304 C PRO A 19 -9.922 -4.658 -5.568 1.00 6.65 C ATOM 305 O PRO A 19 -9.721 -5.589 -4.789 1.00 6.37 O ATOM 306 CB PRO A 19 -11.151 -2.917 -4.275 1.00 7.61 C ATOM 307 CG PRO A 19 -12.082 -2.287 -5.323 1.00 8.16 C ATOM 308 CD PRO A 19 -11.091 -1.583 -6.264 1.00 7.49 C ATOM 0 HA PRO A 19 -9.031 -3.080 -4.450 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -11.590 -3.809 -3.828 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -10.933 -2.226 -3.460 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -12.674 -3.039 -5.845 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -12.784 -1.585 -4.873 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -11.505 -1.476 -7.267 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -10.853 -0.580 -5.909 1.00 7.49 H new ATOM 316 N SER A 20 -10.067 -4.861 -6.889 1.00 6.80 N ATOM 317 CA SER A 20 -9.916 -6.185 -7.408 1.00 6.28 C ATOM 318 C SER A 20 -8.501 -6.566 -7.676 1.00 8.45 C ATOM 319 O SER A 20 -8.191 -7.715 -7.988 1.00 7.26 O ATOM 320 CB SER A 20 -10.543 -6.194 -8.812 1.00 8.57 C ATOM 321 OG SER A 20 -11.922 -5.878 -8.693 1.00 11.13 O ATOM 0 H SER A 20 -10.281 -4.139 -7.577 1.00 6.80 H new ATOM 0 HA SER A 20 -10.357 -6.856 -6.671 1.00 6.28 H new ATOM 0 HB2 SER A 20 -10.043 -5.470 -9.455 1.00 8.57 H new ATOM 0 HB3 SER A 20 -10.417 -7.172 -9.276 1.00 8.57 H new ATOM 0 HG SER A 20 -12.336 -5.878 -9.581 1.00 11.13 H new ATOM 327 N ASP A 21 -7.591 -5.587 -7.528 1.00 7.50 N ATOM 328 CA ASP A 21 -6.222 -5.905 -7.794 1.00 7.70 C ATOM 329 C ASP A 21 -5.480 -5.955 -6.503 1.00 7.08 C ATOM 330 O ASP A 21 -5.826 -5.510 -5.410 1.00 8.11 O ATOM 331 CB ASP A 21 -5.754 -4.851 -8.812 1.00 11.00 C ATOM 332 CG ASP A 21 -4.554 -5.333 -9.614 1.00 15.32 C ATOM 333 OD1 ASP A 21 -4.172 -6.522 -9.449 1.00 14.36 O ATOM 334 OD2 ASP A 21 -4.158 -4.535 -10.505 1.00 18.03 O ATOM 0 H ASP A 21 -7.784 -4.628 -7.241 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.048 -6.887 -8.233 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.573 -4.613 -9.491 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.495 -3.930 -8.289 1.00 11.00 H new ATOM 339 N THR A 22 -4.311 -6.618 -6.557 1.00 5.37 N ATOM 340 CA THR A 22 -3.432 -6.893 -5.463 1.00 6.01 C ATOM 341 C THR A 22 -2.531 -5.850 -4.897 1.00 8.01 C ATOM 342 O THR A 22 -2.228 -4.862 -5.564 1.00 8.11 O ATOM 343 CB THR A 22 -2.619 -8.128 -5.716 1.00 8.92 C ATOM 344 OG1 THR A 22 -1.645 -7.932 -6.731 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.543 -9.304 -6.076 1.00 9.65 C ATOM 0 H THR A 22 -3.953 -6.991 -7.437 1.00 5.37 H new ATOM 0 HA THR A 22 -4.184 -6.991 -4.680 1.00 6.01 H new ATOM 0 HB THR A 22 -2.081 -8.360 -4.797 1.00 8.92 H new ATOM 0 HG1 THR A 22 -1.138 -8.760 -6.862 1.00 10.22 H new ATOM 0 HG21 THR A 22 -2.943 -10.196 -6.258 1.00 9.65 H new ATOM 0 HG22 THR A 22 -4.231 -9.491 -5.252 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.110 -9.059 -6.974 1.00 9.65 H new ATOM 353 N ILE A 23 -1.959 -6.138 -3.714 1.00 8.32 N ATOM 354 CA ILE A 23 -0.982 -5.327 -3.055 1.00 9.92 C ATOM 355 C ILE A 23 0.270 -5.216 -3.855 1.00 10.01 C ATOM 356 O ILE A 23 0.920 -4.174 -3.933 1.00 8.71 O ATOM 357 CB ILE A 23 -0.668 -5.761 -1.654 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.886 -6.150 -0.799 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.163 -4.788 -0.800 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.874 -4.990 -0.688 1.00 12.30 C ATOM 0 H ILE A 23 -2.191 -6.982 -3.190 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.444 -4.343 -2.975 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.064 -6.638 -1.886 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.383 -7.014 -1.240 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.555 -6.447 0.196 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.322 -5.217 0.190 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.127 -4.615 -1.279 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.370 -3.842 -0.704 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.725 -5.294 -0.078 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.381 -4.136 -0.224 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.222 -4.712 -1.683 1.00 12.30 H new ATOM 372 N GLU A 24 0.614 -6.283 -4.598 1.00 9.54 N ATOM 373 CA GLU A 24 1.694 -6.284 -5.535 1.00 11.81 C ATOM 374 C GLU A 24 1.583 -5.169 -6.517 1.00 11.14 C ATOM 375 O GLU A 24 2.478 -4.341 -6.682 1.00 10.62 O ATOM 376 CB GLU A 24 1.869 -7.624 -6.270 1.00 19.24 C ATOM 377 CG GLU A 24 3.005 -7.777 -7.284 1.00 27.76 C ATOM 378 CD GLU A 24 3.105 -9.144 -7.946 1.00 32.92 C ATOM 379 OE1 GLU A 24 3.375 -10.083 -7.151 1.00 34.80 O ATOM 380 OE2 GLU A 24 2.883 -9.237 -9.183 1.00 36.51 O ATOM 0 H GLU A 24 0.123 -7.176 -4.545 1.00 9.54 H new ATOM 0 HA GLU A 24 2.590 -6.131 -4.933 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.998 -8.398 -5.514 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.935 -7.838 -6.789 1.00 19.24 H new ATOM 0 HG2 GLU A 24 2.880 -7.023 -8.061 1.00 27.76 H new ATOM 0 HG3 GLU A 24 3.949 -7.564 -6.782 1.00 27.76 H new ATOM 387 N ASN A 25 0.389 -4.906 -7.076 1.00 9.43 N ATOM 388 CA ASN A 25 0.064 -3.865 -8.002 1.00 10.96 C ATOM 389 C ASN A 25 -0.146 -2.530 -7.375 1.00 9.68 C ATOM 390 O ASN A 25 -0.072 -1.503 -8.049 1.00 9.33 O ATOM 391 CB ASN A 25 -1.215 -4.173 -8.800 1.00 16.78 C ATOM 392 CG ASN A 25 -0.750 -5.089 -9.922 1.00 22.31 C ATOM 393 OD1 ASN A 25 0.053 -4.585 -10.706 1.00 25.66 O ATOM 394 ND2 ASN A 25 -1.227 -6.359 -10.014 1.00 24.70 N ATOM 0 H ASN A 25 -0.426 -5.479 -6.857 1.00 9.43 H new ATOM 0 HA ASN A 25 0.941 -3.828 -8.649 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -1.965 -4.658 -8.176 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -1.667 -3.262 -9.192 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -0.919 -6.966 -10.774 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -1.893 -6.705 -9.323 1.00 24.70 H new ATOM 401 N VAL A 26 -0.311 -2.432 -6.044 1.00 6.52 N ATOM 402 CA VAL A 26 -0.231 -1.229 -5.275 1.00 5.53 C ATOM 403 C VAL A 26 1.177 -0.741 -5.243 1.00 4.42 C ATOM 404 O VAL A 26 1.423 0.435 -5.507 1.00 3.40 O ATOM 405 CB VAL A 26 -0.704 -1.329 -3.855 1.00 3.86 C ATOM 406 CG1 VAL A 26 -0.566 0.019 -3.128 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.164 -1.812 -3.834 1.00 8.12 C ATOM 0 H VAL A 26 -0.514 -3.248 -5.467 1.00 6.52 H new ATOM 0 HA VAL A 26 -0.909 -0.543 -5.784 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.080 -2.050 -3.327 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -0.916 -0.084 -2.101 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.480 0.326 -3.125 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.164 0.772 -3.641 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.508 -1.885 -2.802 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -2.790 -1.103 -4.376 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -2.230 -2.791 -4.309 1.00 8.12 H new ATOM 417 N LYS A 27 2.149 -1.626 -4.957 1.00 2.64 N ATOM 418 CA LYS A 27 3.548 -1.344 -4.881 1.00 4.14 C ATOM 419 C LYS A 27 4.120 -1.048 -6.225 1.00 5.58 C ATOM 420 O LYS A 27 4.991 -0.185 -6.318 1.00 4.11 O ATOM 421 CB LYS A 27 4.193 -2.661 -4.418 1.00 3.97 C ATOM 422 CG LYS A 27 3.928 -2.837 -2.921 1.00 7.45 C ATOM 423 CD LYS A 27 4.555 -4.095 -2.316 1.00 9.02 C ATOM 424 CE LYS A 27 4.524 -4.131 -0.787 1.00 12.90 C ATOM 425 NZ LYS A 27 5.247 -5.364 -0.406 1.00 15.47 N ATOM 0 H LYS A 27 1.941 -2.606 -4.766 1.00 2.64 H new ATOM 0 HA LYS A 27 3.724 -0.489 -4.228 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.780 -3.501 -4.976 1.00 3.97 H new ATOM 0 HB3 LYS A 27 5.265 -2.646 -4.613 1.00 3.97 H new ATOM 0 HG2 LYS A 27 4.309 -1.964 -2.391 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.851 -2.866 -2.755 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.032 -4.970 -2.701 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.590 -4.170 -2.650 1.00 9.02 H new ATOM 0 HE2 LYS A 27 5.003 -3.248 -0.364 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.499 -4.146 -0.415 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.604 -5.271 0.566 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.600 -6.177 -0.461 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.046 -5.513 -1.055 1.00 15.47 H new ATOM 439 N ALA A 28 3.563 -1.592 -7.322 1.00 6.61 N ATOM 440 CA ALA A 28 3.928 -1.343 -8.682 1.00 7.74 C ATOM 441 C ALA A 28 3.597 0.082 -8.965 1.00 9.17 C ATOM 442 O ALA A 28 4.320 0.672 -9.767 1.00 11.45 O ATOM 443 CB ALA A 28 2.970 -2.191 -9.536 1.00 7.68 C ATOM 0 H ALA A 28 2.795 -2.260 -7.250 1.00 6.61 H new ATOM 0 HA ALA A 28 4.977 -1.563 -8.878 1.00 7.74 H new ATOM 0 HB1 ALA A 28 3.198 -2.045 -10.592 1.00 7.68 H new ATOM 0 HB2 ALA A 28 3.091 -3.244 -9.281 1.00 7.68 H new ATOM 0 HB3 ALA A 28 1.942 -1.886 -9.341 1.00 7.68 H new ATOM 449 N LYS A 29 2.501 0.690 -8.478 1.00 8.96 N ATOM 450 CA LYS A 29 2.206 2.068 -8.721 1.00 7.90 C ATOM 451 C LYS A 29 3.036 3.066 -7.989 1.00 6.92 C ATOM 452 O LYS A 29 3.383 4.125 -8.511 1.00 6.87 O ATOM 453 CB LYS A 29 0.728 2.260 -8.344 1.00 10.28 C ATOM 454 CG LYS A 29 -0.213 1.607 -9.357 1.00 14.94 C ATOM 455 CD LYS A 29 -1.636 1.718 -8.807 1.00 19.69 C ATOM 456 CE LYS A 29 -2.601 0.678 -9.380 1.00 22.63 C ATOM 457 NZ LYS A 29 -2.641 0.670 -10.859 1.00 24.98 N ATOM 0 H LYS A 29 1.805 0.215 -7.903 1.00 8.96 H new ATOM 0 HA LYS A 29 2.435 2.263 -9.769 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.548 1.835 -7.356 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.506 3.325 -8.278 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.137 2.103 -10.325 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.057 0.562 -9.512 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -1.606 1.614 -7.722 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.022 2.715 -9.021 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -2.311 -0.311 -9.026 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.603 0.872 -8.997 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -3.325 -0.043 -11.184 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -2.929 1.608 -11.204 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -1.697 0.440 -11.231 1.00 24.98 H new ATOM 471 N ILE A 30 3.480 2.710 -6.771 1.00 4.57 N ATOM 472 CA ILE A 30 4.415 3.471 -6.002 1.00 5.58 C ATOM 473 C ILE A 30 5.787 3.383 -6.576 1.00 7.26 C ATOM 474 O ILE A 30 6.549 4.335 -6.735 1.00 9.46 O ATOM 475 CB ILE A 30 4.275 3.179 -4.537 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.892 3.467 -3.931 1.00 2.94 C ATOM 477 CG2 ILE A 30 5.286 4.036 -3.757 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.696 2.834 -2.554 1.00 2.00 C ATOM 0 H ILE A 30 3.175 1.857 -6.302 1.00 4.57 H new ATOM 0 HA ILE A 30 4.180 4.533 -6.074 1.00 5.58 H new ATOM 0 HB ILE A 30 4.445 2.106 -4.451 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.755 4.545 -3.851 1.00 2.94 H new ATOM 0 HG13 ILE A 30 2.122 3.097 -4.607 1.00 2.94 H new ATOM 0 HG21 ILE A 30 5.191 3.830 -2.691 1.00 2.78 H new ATOM 0 HG22 ILE A 30 6.297 3.794 -4.085 1.00 2.78 H new ATOM 0 HG23 ILE A 30 5.087 5.092 -3.942 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.700 3.075 -2.181 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.802 1.752 -2.632 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.445 3.223 -1.865 1.00 2.00 H new ATOM 490 N GLN A 31 6.159 2.158 -6.989 1.00 7.06 N ATOM 491 CA GLN A 31 7.330 1.864 -7.755 1.00 8.67 C ATOM 492 C GLN A 31 7.550 2.690 -8.976 1.00 10.90 C ATOM 493 O GLN A 31 8.645 3.137 -9.312 1.00 9.63 O ATOM 494 CB GLN A 31 7.545 0.385 -8.117 1.00 9.12 C ATOM 495 CG GLN A 31 8.893 0.176 -8.812 1.00 10.76 C ATOM 496 CD GLN A 31 8.867 -1.134 -9.585 1.00 13.78 C ATOM 497 OE1 GLN A 31 8.098 -2.015 -9.202 1.00 14.48 O ATOM 498 NE2 GLN A 31 9.666 -1.306 -10.672 1.00 14.76 N ATOM 0 H GLN A 31 5.610 1.325 -6.775 1.00 7.06 H new ATOM 0 HA GLN A 31 8.083 2.150 -7.020 1.00 8.67 H new ATOM 0 HB2 GLN A 31 7.500 -0.224 -7.214 1.00 9.12 H new ATOM 0 HB3 GLN A 31 6.740 0.047 -8.769 1.00 9.12 H new ATOM 0 HG2 GLN A 31 9.098 1.006 -9.488 1.00 10.76 H new ATOM 0 HG3 GLN A 31 9.696 0.160 -8.075 1.00 10.76 H new ATOM 0 HE21 GLN A 31 10.294 -0.558 -10.967 1.00 14.76 H new ATOM 0 HE22 GLN A 31 9.637 -2.183 -11.192 1.00 14.76 H new ATOM 507 N ASP A 32 6.429 3.035 -9.635 1.00 10.93 N ATOM 508 CA ASP A 32 6.420 3.714 -10.894 1.00 14.01 C ATOM 509 C ASP A 32 6.516 5.166 -10.573 1.00 14.04 C ATOM 510 O ASP A 32 7.413 5.896 -10.992 1.00 13.39 O ATOM 511 CB ASP A 32 5.108 3.256 -11.553 1.00 18.01 C ATOM 512 CG ASP A 32 5.034 3.985 -12.887 1.00 24.33 C ATOM 513 OD1 ASP A 32 5.919 3.779 -13.759 1.00 26.29 O ATOM 514 OD2 ASP A 32 4.033 4.733 -13.050 1.00 25.17 O ATOM 0 H ASP A 32 5.495 2.834 -9.278 1.00 10.93 H new ATOM 0 HA ASP A 32 7.234 3.504 -11.588 1.00 14.01 H new ATOM 0 HB2 ASP A 32 5.100 2.176 -11.697 1.00 18.01 H new ATOM 0 HB3 ASP A 32 4.250 3.500 -10.926 1.00 18.01 H new ATOM 519 N LYS A 33 5.579 5.647 -9.736 1.00 14.22 N ATOM 520 CA LYS A 33 5.430 7.055 -9.531 1.00 14.00 C ATOM 521 C LYS A 33 6.544 7.643 -8.736 1.00 12.37 C ATOM 522 O LYS A 33 7.034 8.741 -8.993 1.00 12.17 O ATOM 523 CB LYS A 33 4.094 7.450 -8.879 1.00 18.62 C ATOM 524 CG LYS A 33 2.836 7.076 -9.665 1.00 24.00 C ATOM 525 CD LYS A 33 1.548 7.391 -8.902 1.00 27.61 C ATOM 526 CE LYS A 33 0.327 7.030 -9.751 1.00 27.64 C ATOM 527 NZ LYS A 33 0.459 7.566 -11.124 1.00 30.06 N ATOM 0 H LYS A 33 4.929 5.067 -9.205 1.00 14.22 H new ATOM 0 HA LYS A 33 5.450 7.467 -10.540 1.00 14.00 H new ATOM 0 HB2 LYS A 33 4.038 6.982 -7.896 1.00 18.62 H new ATOM 0 HB3 LYS A 33 4.093 8.528 -8.720 1.00 18.62 H new ATOM 0 HG2 LYS A 33 2.832 7.613 -10.614 1.00 24.00 H new ATOM 0 HG3 LYS A 33 2.863 6.012 -9.901 1.00 24.00 H new ATOM 0 HD2 LYS A 33 1.526 6.834 -7.966 1.00 27.61 H new ATOM 0 HD3 LYS A 33 1.520 8.450 -8.644 1.00 27.61 H new ATOM 0 HE2 LYS A 33 0.213 5.947 -9.789 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.575 7.429 -9.286 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.466 7.536 -11.599 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.795 8.549 -11.082 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 1.141 6.990 -11.657 1.00 30.06 H new ATOM 541 N GLU A 34 6.934 6.959 -7.645 1.00 10.11 N ATOM 542 CA GLU A 34 7.704 7.538 -6.588 1.00 10.07 C ATOM 543 C GLU A 34 9.102 7.026 -6.650 1.00 9.32 C ATOM 544 O GLU A 34 10.055 7.739 -6.340 1.00 11.61 O ATOM 545 CB GLU A 34 7.073 7.249 -5.216 1.00 14.77 C ATOM 546 CG GLU A 34 5.649 7.807 -5.154 1.00 18.75 C ATOM 547 CD GLU A 34 5.739 9.322 -5.037 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.713 9.856 -4.444 1.00 25.19 O ATOM 549 OE2 GLU A 34 4.865 10.009 -5.631 1.00 21.95 O ATOM 0 H GLU A 34 6.707 5.976 -7.494 1.00 10.11 H new ATOM 0 HA GLU A 34 7.716 8.620 -6.717 1.00 10.07 H new ATOM 0 HB2 GLU A 34 7.057 6.174 -5.035 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.680 7.696 -4.428 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.091 7.527 -6.048 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.114 7.391 -4.301 1.00 18.75 H new ATOM 556 N GLY A 35 9.294 5.767 -7.083 1.00 7.22 N ATOM 557 CA GLY A 35 10.529 5.124 -7.408 1.00 6.29 C ATOM 558 C GLY A 35 11.197 4.480 -6.242 1.00 6.93 C ATOM 559 O GLY A 35 12.409 4.535 -6.041 1.00 7.41 O ATOM 0 H GLY A 35 8.502 5.138 -7.218 1.00 7.22 H new ATOM 0 HA2 GLY A 35 10.345 4.369 -8.172 1.00 6.29 H new ATOM 0 HA3 GLY A 35 11.207 5.858 -7.843 1.00 6.29 H new ATOM 563 N ILE A 36 10.396 3.730 -5.463 1.00 5.86 N ATOM 564 CA ILE A 36 10.769 2.943 -4.329 1.00 6.07 C ATOM 565 C ILE A 36 10.658 1.563 -4.880 1.00 6.36 C ATOM 566 O ILE A 36 9.666 1.213 -5.517 1.00 6.18 O ATOM 567 CB ILE A 36 9.801 3.127 -3.198 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.896 4.598 -2.759 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.392 2.325 -2.026 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.751 5.088 -1.874 1.00 9.49 C ATOM 0 H ILE A 36 9.394 3.671 -5.647 1.00 5.86 H new ATOM 0 HA ILE A 36 11.748 3.196 -3.921 1.00 6.07 H new ATOM 0 HB ILE A 36 8.786 2.837 -3.471 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.835 4.741 -2.223 1.00 8.52 H new ATOM 0 HG13 ILE A 36 9.939 5.224 -3.650 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.737 2.412 -1.159 1.00 7.36 H new ATOM 0 HG22 ILE A 36 10.480 1.277 -2.311 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.378 2.718 -1.777 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.911 6.136 -1.619 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.807 4.985 -2.410 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.717 4.494 -0.961 1.00 9.49 H new ATOM 582 N PRO A 37 11.626 0.702 -4.774 1.00 8.65 N ATOM 583 CA PRO A 37 11.423 -0.607 -5.324 1.00 9.18 C ATOM 584 C PRO A 37 10.676 -1.473 -4.370 1.00 9.85 C ATOM 585 O PRO A 37 10.607 -1.139 -3.189 1.00 8.51 O ATOM 586 CB PRO A 37 12.835 -1.177 -5.446 1.00 11.42 C ATOM 587 CG PRO A 37 13.797 -0.248 -4.689 1.00 9.27 C ATOM 588 CD PRO A 37 13.022 1.077 -4.612 1.00 8.33 C ATOM 0 HA PRO A 37 10.864 -0.565 -6.259 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.875 -2.184 -5.032 1.00 11.42 H new ATOM 0 HB3 PRO A 37 13.125 -1.252 -6.494 1.00 11.42 H new ATOM 0 HG2 PRO A 37 14.032 -0.634 -3.697 1.00 9.27 H new ATOM 0 HG3 PRO A 37 14.743 -0.131 -5.218 1.00 9.27 H new ATOM 0 HD2 PRO A 37 13.189 1.578 -3.658 1.00 8.33 H new ATOM 0 HD3 PRO A 37 13.339 1.767 -5.394 1.00 8.33 H new ATOM 596 N PRO A 38 10.091 -2.573 -4.744 1.00 8.71 N ATOM 597 CA PRO A 38 9.636 -3.535 -3.783 1.00 9.08 C ATOM 598 C PRO A 38 10.514 -3.996 -2.671 1.00 9.28 C ATOM 599 O PRO A 38 9.987 -4.341 -1.614 1.00 6.50 O ATOM 600 CB PRO A 38 9.144 -4.703 -4.633 1.00 10.31 C ATOM 601 CG PRO A 38 8.669 -4.022 -5.926 1.00 10.81 C ATOM 602 CD PRO A 38 9.639 -2.842 -6.100 1.00 12.00 C ATOM 0 HA PRO A 38 8.894 -3.022 -3.172 1.00 9.08 H new ATOM 0 HB2 PRO A 38 9.939 -5.423 -4.826 1.00 10.31 H new ATOM 0 HB3 PRO A 38 8.335 -5.245 -4.143 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.712 -4.703 -6.776 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.637 -3.682 -5.843 1.00 10.81 H new ATOM 0 HD2 PRO A 38 10.470 -3.099 -6.757 1.00 12.00 H new ATOM 0 HD3 PRO A 38 9.143 -1.976 -6.537 1.00 12.00 H new ATOM 610 N ASP A 39 11.856 -3.930 -2.730 1.00 11.20 N ATOM 611 CA ASP A 39 12.775 -4.314 -1.704 1.00 14.96 C ATOM 612 C ASP A 39 12.608 -3.343 -0.586 1.00 13.99 C ATOM 613 O ASP A 39 12.811 -3.713 0.569 1.00 13.75 O ATOM 614 CB ASP A 39 14.205 -4.194 -2.256 1.00 24.16 C ATOM 615 CG ASP A 39 14.476 -5.162 -3.399 1.00 31.06 C ATOM 616 OD1 ASP A 39 14.341 -6.380 -3.105 1.00 35.55 O ATOM 617 OD2 ASP A 39 14.722 -4.739 -4.560 1.00 34.22 O ATOM 0 H ASP A 39 12.334 -3.581 -3.560 1.00 11.20 H new ATOM 0 HA ASP A 39 12.596 -5.336 -1.370 1.00 14.96 H new ATOM 0 HB2 ASP A 39 14.372 -3.174 -2.602 1.00 24.16 H new ATOM 0 HB3 ASP A 39 14.917 -4.379 -1.452 1.00 24.16 H new ATOM 622 N GLN A 40 12.110 -2.109 -0.785 1.00 11.60 N ATOM 623 CA GLN A 40 11.985 -1.212 0.321 1.00 10.76 C ATOM 624 C GLN A 40 10.599 -0.934 0.791 1.00 8.01 C ATOM 625 O GLN A 40 10.263 -0.250 1.757 1.00 8.96 O ATOM 626 CB GLN A 40 12.683 0.127 0.025 1.00 11.14 C ATOM 627 CG GLN A 40 14.204 -0.036 0.001 1.00 14.85 C ATOM 628 CD GLN A 40 14.883 1.110 -0.735 1.00 16.11 C ATOM 629 OE1 GLN A 40 15.359 1.105 -1.870 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.007 2.272 -0.039 1.00 18.16 N ATOM 0 H GLN A 40 11.802 -1.740 -1.685 1.00 11.60 H new ATOM 0 HA GLN A 40 12.472 -1.749 1.135 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.341 0.514 -0.935 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.405 0.860 0.782 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.581 -0.086 1.023 1.00 14.85 H new ATOM 0 HG3 GLN A 40 14.461 -0.980 -0.480 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.634 2.342 0.908 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.473 3.074 -0.464 1.00 18.16 H new ATOM 639 N GLN A 41 9.601 -1.327 -0.020 1.00 6.52 N ATOM 640 CA GLN A 41 8.273 -1.009 0.403 1.00 3.87 C ATOM 641 C GLN A 41 7.677 -2.033 1.306 1.00 4.79 C ATOM 642 O GLN A 41 7.421 -3.151 0.862 1.00 6.34 O ATOM 643 CB GLN A 41 7.334 -0.893 -0.809 1.00 4.20 C ATOM 644 CG GLN A 41 7.698 0.267 -1.739 1.00 3.20 C ATOM 645 CD GLN A 41 6.585 0.347 -2.774 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.385 0.218 -2.534 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.997 0.494 -4.061 1.00 7.13 N ATOM 0 H GLN A 41 9.696 -1.828 -0.904 1.00 6.52 H new ATOM 0 HA GLN A 41 8.365 -0.067 0.943 1.00 3.87 H new ATOM 0 HB2 GLN A 41 7.361 -1.825 -1.373 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.311 -0.762 -0.457 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.780 1.201 -1.183 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.662 0.095 -2.217 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.990 0.602 -4.270 1.00 7.13 H new ATOM 0 HE22 GLN A 41 6.314 0.497 -4.818 1.00 7.13 H new ATOM 656 N ARG A 42 7.391 -1.672 2.570 1.00 5.73 N ATOM 657 CA ARG A 42 6.534 -2.414 3.442 1.00 6.97 C ATOM 658 C ARG A 42 5.300 -1.613 3.678 1.00 7.15 C ATOM 659 O ARG A 42 5.353 -0.551 4.295 1.00 7.33 O ATOM 660 CB ARG A 42 7.191 -2.756 4.789 1.00 13.23 C ATOM 661 CG ARG A 42 6.232 -3.099 5.931 1.00 21.27 C ATOM 662 CD ARG A 42 6.965 -3.612 7.172 1.00 26.14 C ATOM 663 NE ARG A 42 7.650 -4.890 6.832 1.00 32.26 N ATOM 664 CZ ARG A 42 8.401 -5.591 7.731 1.00 34.32 C ATOM 665 NH1 ARG A 42 8.831 -5.040 8.904 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.944 -6.826 7.523 1.00 36.39 N ATOM 0 H ARG A 42 7.772 -0.830 3.001 1.00 5.73 H new ATOM 0 HA ARG A 42 6.308 -3.364 2.958 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.864 -3.600 4.639 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.805 -1.910 5.097 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.653 -2.214 6.194 1.00 21.27 H new ATOM 0 HG3 ARG A 42 5.523 -3.855 5.592 1.00 21.27 H new ATOM 0 HD2 ARG A 42 7.691 -2.874 7.513 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.260 -3.767 7.989 1.00 26.14 H new ATOM 0 HE ARG A 42 7.554 -5.258 5.885 1.00 32.26 H new ATOM 0 HH11 ARG A 42 8.592 -4.075 9.132 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.391 -5.594 9.553 1.00 35.30 H new ATOM 0 HH21 ARG A 42 8.801 -7.303 6.633 1.00 36.39 H new ATOM 0 HH22 ARG A 42 9.493 -7.272 8.258 1.00 36.39 H new ATOM 680 N LEU A 43 4.157 -2.172 3.242 1.00 4.65 N ATOM 681 CA LEU A 43 2.847 -1.613 3.373 1.00 3.51 C ATOM 682 C LEU A 43 2.214 -2.275 4.549 1.00 5.56 C ATOM 683 O LEU A 43 2.107 -3.498 4.618 1.00 4.19 O ATOM 684 CB LEU A 43 1.982 -1.747 2.108 1.00 3.74 C ATOM 685 CG LEU A 43 2.201 -0.728 0.978 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.594 -1.244 -0.338 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.565 0.634 1.306 1.00 9.55 C ATOM 0 H LEU A 43 4.148 -3.074 2.767 1.00 4.65 H new ATOM 0 HA LEU A 43 2.930 -0.536 3.519 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.143 -2.743 1.696 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.936 -1.692 2.410 1.00 3.74 H new ATOM 0 HG LEU A 43 3.278 -0.600 0.873 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.758 -0.510 -1.127 1.00 6.41 H new ATOM 0 HD12 LEU A 43 2.069 -2.185 -0.613 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.524 -1.403 -0.207 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.742 1.326 0.483 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.492 0.509 1.451 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.010 1.033 2.217 1.00 9.55 H new ATOM 699 N ILE A 44 1.616 -1.505 5.475 1.00 4.58 N ATOM 700 CA ILE A 44 0.916 -1.965 6.635 1.00 5.55 C ATOM 701 C ILE A 44 -0.390 -1.249 6.670 1.00 5.46 C ATOM 702 O ILE A 44 -0.499 -0.094 6.261 1.00 6.04 O ATOM 703 CB ILE A 44 1.657 -1.743 7.920 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.049 -2.394 7.982 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.932 -2.225 9.188 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.835 -2.147 9.269 1.00 13.90 C ATOM 0 H ILE A 44 1.623 -0.487 5.408 1.00 4.58 H new ATOM 0 HA ILE A 44 0.795 -3.045 6.556 1.00 5.55 H new ATOM 0 HB ILE A 44 1.731 -0.656 7.910 1.00 6.80 H new ATOM 0 HG12 ILE A 44 2.934 -3.470 7.848 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.639 -2.029 7.141 1.00 10.31 H new ATOM 0 HG21 ILE A 44 1.551 -2.019 10.061 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.019 -1.701 9.285 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.750 -3.297 9.118 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.800 -2.650 9.208 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.991 -1.076 9.400 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.275 -2.539 10.118 1.00 13.90 H new ATOM 718 N PHE A 45 -1.524 -1.872 7.036 1.00 6.75 N ATOM 719 CA PHE A 45 -2.784 -1.356 7.472 1.00 4.70 C ATOM 720 C PHE A 45 -2.860 -1.473 8.955 1.00 6.34 C ATOM 721 O PHE A 45 -3.037 -2.604 9.405 1.00 5.45 O ATOM 722 CB PHE A 45 -3.854 -2.138 6.691 1.00 5.51 C ATOM 723 CG PHE A 45 -5.223 -1.586 6.896 1.00 5.98 C ATOM 724 CD1 PHE A 45 -6.018 -2.143 7.870 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.799 -0.679 6.038 1.00 5.87 C ATOM 726 CE1 PHE A 45 -7.261 -1.615 8.129 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.110 -0.281 6.148 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.814 -0.718 7.246 1.00 6.84 C ATOM 0 H PHE A 45 -1.554 -2.891 7.021 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.935 -0.296 7.267 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.612 -2.117 5.628 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.836 -3.183 7.002 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -5.666 -2.996 8.432 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.196 -0.262 5.245 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -7.799 -1.903 9.020 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.569 0.350 5.402 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.815 -0.351 7.417 1.00 6.84 H new ATOM 738 N ALA A 46 -2.632 -0.392 9.722 1.00 6.53 N ATOM 739 CA ALA A 46 -2.454 -0.352 11.141 1.00 7.15 C ATOM 740 C ALA A 46 -1.355 -1.188 11.702 1.00 9.00 C ATOM 741 O ALA A 46 -0.232 -0.708 11.845 1.00 11.15 O ATOM 742 CB ALA A 46 -3.811 -0.553 11.836 1.00 8.99 C ATOM 0 H ALA A 46 -2.567 0.538 9.309 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.080 0.646 11.368 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.674 -0.522 12.917 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.495 0.240 11.534 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -4.227 -1.519 11.550 1.00 8.99 H new ATOM 748 N GLY A 47 -1.647 -2.443 12.089 1.00 9.35 N ATOM 749 CA GLY A 47 -0.674 -3.378 12.560 1.00 11.68 C ATOM 750 C GLY A 47 -0.745 -4.659 11.802 1.00 11.14 C ATOM 751 O GLY A 47 0.028 -5.552 12.144 1.00 13.93 O ATOM 0 H GLY A 47 -2.595 -2.820 12.073 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.323 -2.949 12.462 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.835 -3.571 13.621 1.00 11.68 H new ATOM 755 N LYS A 48 -1.454 -4.608 10.660 1.00 10.47 N ATOM 756 CA LYS A 48 -1.545 -5.683 9.722 1.00 8.82 C ATOM 757 C LYS A 48 -0.566 -5.392 8.638 1.00 7.68 C ATOM 758 O LYS A 48 -0.801 -4.553 7.770 1.00 6.47 O ATOM 759 CB LYS A 48 -2.969 -6.035 9.257 1.00 9.74 C ATOM 760 CG LYS A 48 -3.969 -6.302 10.384 1.00 14.14 C ATOM 761 CD LYS A 48 -5.418 -6.335 9.893 1.00 16.32 C ATOM 762 CE LYS A 48 -5.721 -7.662 9.193 1.00 20.04 C ATOM 763 NZ LYS A 48 -6.062 -8.724 10.166 1.00 23.92 N ATOM 0 H LYS A 48 -1.985 -3.784 10.379 1.00 10.47 H new ATOM 0 HA LYS A 48 -1.278 -6.621 10.210 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -3.347 -5.218 8.642 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -2.919 -6.917 8.619 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -3.729 -7.253 10.859 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -3.866 -5.530 11.146 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -6.096 -6.199 10.736 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -5.594 -5.507 9.206 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -6.548 -7.526 8.496 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -4.856 -7.970 8.605 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -6.261 -9.609 9.658 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.263 -8.870 10.815 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -6.902 -8.440 10.710 1.00 23.92 H new ATOM 777 N GLN A 49 0.541 -6.152 8.565 1.00 8.89 N ATOM 778 CA GLN A 49 1.545 -6.209 7.547 1.00 7.18 C ATOM 779 C GLN A 49 1.295 -6.981 6.298 1.00 8.23 C ATOM 780 O GLN A 49 1.425 -8.197 6.164 1.00 9.70 O ATOM 781 CB GLN A 49 2.880 -6.675 8.152 1.00 11.67 C ATOM 782 CG GLN A 49 4.139 -6.726 7.285 1.00 15.82 C ATOM 783 CD GLN A 49 5.223 -7.415 8.102 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.810 -6.826 9.008 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.262 -8.769 7.977 1.00 20.67 N ATOM 0 H GLN A 49 0.755 -6.808 9.316 1.00 8.89 H new ATOM 0 HA GLN A 49 1.547 -5.177 7.195 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.096 -6.024 8.999 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.722 -7.676 8.552 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.948 -7.273 6.362 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.452 -5.721 7.002 1.00 15.82 H new ATOM 0 HE21 GLN A 49 4.763 -9.225 7.213 1.00 20.67 H new ATOM 0 HE22 GLN A 49 5.790 -9.328 8.647 1.00 20.67 H new ATOM 794 N LEU A 50 0.978 -6.192 5.256 1.00 6.51 N ATOM 795 CA LEU A 50 0.230 -6.647 4.124 1.00 7.41 C ATOM 796 C LEU A 50 0.913 -7.685 3.302 1.00 8.27 C ATOM 797 O LEU A 50 2.130 -7.762 3.140 1.00 8.34 O ATOM 798 CB LEU A 50 -0.239 -5.488 3.229 1.00 7.13 C ATOM 799 CG LEU A 50 -1.083 -4.486 4.036 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.508 -3.237 3.245 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.377 -5.095 4.602 1.00 8.14 C ATOM 0 H LEU A 50 1.249 -5.210 5.199 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.641 -7.130 4.566 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.625 -4.981 2.800 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.825 -5.878 2.397 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.402 -4.204 4.839 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.099 -2.583 3.887 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.621 -2.704 2.902 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.106 -3.537 2.384 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.924 -4.334 5.160 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.996 -5.459 3.782 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.129 -5.923 5.266 1.00 8.14 H new ATOM 813 N GLU A 51 0.175 -8.638 2.706 1.00 9.43 N ATOM 814 CA GLU A 51 0.649 -9.694 1.866 1.00 11.90 C ATOM 815 C GLU A 51 0.317 -9.483 0.429 1.00 11.49 C ATOM 816 O GLU A 51 -0.812 -9.094 0.135 1.00 9.88 O ATOM 817 CB GLU A 51 0.165 -11.011 2.497 1.00 16.56 C ATOM 818 CG GLU A 51 0.372 -12.265 1.645 1.00 26.06 C ATOM 819 CD GLU A 51 0.071 -13.546 2.411 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.844 -13.795 3.374 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.838 -14.332 2.034 1.00 32.13 O ATOM 0 H GLU A 51 -0.838 -8.671 2.822 1.00 9.43 H new ATOM 0 HA GLU A 51 1.738 -9.724 1.825 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.681 -11.149 3.447 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.897 -10.917 2.722 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.269 -12.212 0.765 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.402 -12.292 1.288 1.00 26.06 H new ATOM 828 N ASP A 52 1.248 -9.894 -0.450 1.00 12.71 N ATOM 829 CA ASP A 52 1.389 -9.315 -1.750 1.00 16.56 C ATOM 830 C ASP A 52 0.472 -9.883 -2.777 1.00 15.83 C ATOM 831 O ASP A 52 -0.107 -9.044 -3.466 1.00 17.21 O ATOM 832 CB ASP A 52 2.841 -9.483 -2.229 1.00 21.05 C ATOM 833 CG ASP A 52 3.796 -8.842 -1.232 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.039 -9.503 -0.187 1.00 25.82 O ATOM 835 OD2 ASP A 52 4.211 -7.656 -1.321 1.00 28.37 O ATOM 0 H ASP A 52 1.914 -10.641 -0.255 1.00 12.71 H new ATOM 0 HA ASP A 52 1.120 -8.264 -1.642 1.00 16.56 H new ATOM 0 HB2 ASP A 52 3.076 -10.542 -2.341 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.964 -9.024 -3.210 1.00 21.05 H new ATOM 840 N GLY A 53 0.155 -11.187 -2.864 1.00 15.00 N ATOM 841 CA GLY A 53 -0.929 -11.779 -3.585 1.00 11.77 C ATOM 842 C GLY A 53 -2.214 -11.798 -2.831 1.00 11.10 C ATOM 843 O GLY A 53 -2.997 -12.742 -2.920 1.00 11.25 O ATOM 0 H GLY A 53 0.713 -11.893 -2.383 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.074 -11.233 -4.517 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -0.660 -12.801 -3.852 1.00 11.77 H new ATOM 847 N ARG A 54 -2.681 -10.730 -2.159 1.00 8.53 N ATOM 848 CA ARG A 54 -3.976 -10.590 -1.568 1.00 9.05 C ATOM 849 C ARG A 54 -4.475 -9.263 -2.027 1.00 8.96 C ATOM 850 O ARG A 54 -3.760 -8.427 -2.577 1.00 11.60 O ATOM 851 CB ARG A 54 -3.887 -10.602 -0.033 1.00 7.97 C ATOM 852 CG ARG A 54 -3.299 -11.885 0.557 1.00 9.62 C ATOM 853 CD ARG A 54 -4.141 -13.152 0.388 1.00 12.20 C ATOM 854 NE ARG A 54 -3.287 -14.187 1.035 1.00 18.23 N ATOM 855 CZ ARG A 54 -3.701 -15.481 1.174 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.875 -16.013 0.725 1.00 23.38 N ATOM 857 NH2 ARG A 54 -3.021 -16.154 2.146 1.00 25.50 N ATOM 0 H ARG A 54 -2.106 -9.899 -2.019 1.00 8.53 H new ATOM 0 HA ARG A 54 -4.633 -11.410 -1.858 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.279 -9.757 0.290 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.886 -10.452 0.378 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.324 -12.057 0.100 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.128 -11.726 1.622 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.112 -13.063 0.875 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -4.330 -13.378 -0.661 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.366 -13.921 1.384 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -5.545 -15.425 0.229 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -5.083 -16.999 0.885 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -2.290 -15.681 2.678 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -3.243 -17.130 2.341 1.00 25.50 H new ATOM 871 N THR A 55 -5.790 -8.995 -1.936 1.00 9.05 N ATOM 872 CA THR A 55 -6.323 -7.772 -2.449 1.00 9.03 C ATOM 873 C THR A 55 -6.751 -6.792 -1.411 1.00 8.15 C ATOM 874 O THR A 55 -6.769 -7.116 -0.224 1.00 5.91 O ATOM 875 CB THR A 55 -7.490 -7.943 -3.376 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.640 -8.610 -2.879 1.00 11.95 O ATOM 877 CG2 THR A 55 -7.057 -8.711 -4.637 1.00 11.71 C ATOM 0 H THR A 55 -6.478 -9.618 -1.512 1.00 9.05 H new ATOM 0 HA THR A 55 -5.462 -7.384 -2.993 1.00 9.03 H new ATOM 0 HB THR A 55 -7.791 -6.911 -3.555 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.376 -9.466 -2.482 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.912 -8.829 -5.303 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.272 -8.155 -5.150 1.00 11.71 H new ATOM 0 HG23 THR A 55 -6.680 -9.693 -4.353 1.00 11.71 H new ATOM 885 N LEU A 56 -7.130 -5.558 -1.786 1.00 6.91 N ATOM 886 CA LEU A 56 -7.767 -4.631 -0.903 1.00 8.29 C ATOM 887 C LEU A 56 -9.093 -5.192 -0.517 1.00 8.05 C ATOM 888 O LEU A 56 -9.565 -5.086 0.614 1.00 10.17 O ATOM 889 CB LEU A 56 -7.884 -3.238 -1.544 1.00 6.60 C ATOM 890 CG LEU A 56 -6.554 -2.829 -2.198 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.817 -1.681 -3.187 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.559 -2.544 -1.060 1.00 9.85 C ATOM 0 H LEU A 56 -6.990 -5.195 -2.729 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.165 -4.493 -0.005 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.677 -3.241 -2.292 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.163 -2.506 -0.787 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.098 -3.608 -2.809 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.879 -1.383 -3.657 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.517 -2.014 -3.953 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.241 -0.831 -2.653 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.598 -2.249 -1.482 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.943 -1.738 -0.434 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.430 -3.442 -0.456 1.00 9.85 H new ATOM 904 N SER A 57 -9.777 -5.848 -1.472 1.00 8.92 N ATOM 905 CA SER A 57 -10.922 -6.643 -1.153 1.00 9.00 C ATOM 906 C SER A 57 -10.821 -7.749 -0.159 1.00 9.44 C ATOM 907 O SER A 57 -11.715 -7.915 0.669 1.00 10.91 O ATOM 908 CB SER A 57 -11.777 -7.163 -2.321 1.00 10.32 C ATOM 909 OG SER A 57 -11.853 -6.238 -3.396 1.00 13.59 O ATOM 0 H SER A 57 -9.538 -5.828 -2.463 1.00 8.92 H new ATOM 0 HA SER A 57 -11.418 -5.811 -0.652 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.358 -8.102 -2.683 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.783 -7.380 -1.962 1.00 10.32 H new ATOM 0 HG SER A 57 -11.001 -6.229 -3.881 1.00 13.59 H new ATOM 915 N ASP A 58 -9.721 -8.518 -0.074 1.00 9.11 N ATOM 916 CA ASP A 58 -9.374 -9.403 0.994 1.00 7.91 C ATOM 917 C ASP A 58 -9.256 -8.735 2.321 1.00 9.12 C ATOM 918 O ASP A 58 -9.808 -9.242 3.296 1.00 8.61 O ATOM 919 CB ASP A 58 -8.141 -10.267 0.681 1.00 8.41 C ATOM 920 CG ASP A 58 -8.464 -11.080 -0.565 1.00 11.50 C ATOM 921 OD1 ASP A 58 -9.439 -11.878 -0.559 1.00 11.70 O ATOM 922 OD2 ASP A 58 -7.721 -10.991 -1.579 1.00 10.05 O ATOM 0 H ASP A 58 -9.018 -8.520 -0.813 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.226 -10.078 1.074 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -7.265 -9.641 0.515 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.909 -10.924 1.519 1.00 8.41 H new ATOM 927 N TYR A 59 -8.639 -7.547 2.447 1.00 7.97 N ATOM 928 CA TYR A 59 -8.506 -6.874 3.701 1.00 8.45 C ATOM 929 C TYR A 59 -9.751 -6.137 4.058 1.00 10.98 C ATOM 930 O TYR A 59 -9.839 -5.525 5.121 1.00 12.95 O ATOM 931 CB TYR A 59 -7.258 -5.976 3.747 1.00 7.94 C ATOM 932 CG TYR A 59 -6.048 -6.845 3.716 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.758 -7.623 4.812 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.178 -6.907 2.652 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.604 -8.369 4.821 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.078 -7.729 2.598 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.765 -8.437 3.734 1.00 6.76 C ATOM 938 OH TYR A 59 -2.563 -9.159 3.578 1.00 7.63 O ATOM 0 H TYR A 59 -8.224 -7.044 1.662 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.359 -7.638 4.465 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.254 -5.290 2.900 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -7.263 -5.366 4.651 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.430 -7.648 5.657 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.372 -6.268 1.803 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.347 -8.921 5.713 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.484 -7.815 1.700 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.761 -10.118 3.534 1.00 7.63 H new ATOM 948 N ASN A 60 -10.749 -6.049 3.161 1.00 12.38 N ATOM 949 CA ASN A 60 -11.937 -5.258 3.260 1.00 13.94 C ATOM 950 C ASN A 60 -11.734 -3.798 3.481 1.00 14.16 C ATOM 951 O ASN A 60 -12.370 -3.140 4.303 1.00 14.26 O ATOM 952 CB ASN A 60 -12.959 -5.916 4.202 1.00 19.23 C ATOM 953 CG ASN A 60 -13.440 -7.178 3.501 1.00 22.65 C ATOM 954 OD1 ASN A 60 -14.343 -7.156 2.666 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.822 -8.347 3.819 1.00 24.09 N ATOM 0 H ASN A 60 -10.721 -6.579 2.290 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.373 -5.256 2.261 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -12.503 -6.155 5.163 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -13.792 -5.242 4.403 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.106 -9.214 3.364 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -12.074 -8.356 4.513 1.00 24.09 H new ATOM 962 N ILE A 61 -10.844 -3.199 2.669 1.00 11.08 N ATOM 963 CA ILE A 61 -10.548 -1.800 2.632 1.00 11.78 C ATOM 964 C ILE A 61 -11.494 -1.027 1.780 1.00 13.74 C ATOM 965 O ILE A 61 -11.933 -1.555 0.760 1.00 14.60 O ATOM 966 CB ILE A 61 -9.119 -1.694 2.190 1.00 11.80 C ATOM 967 CG1 ILE A 61 -8.295 -2.266 3.356 1.00 11.56 C ATOM 968 CG2 ILE A 61 -8.624 -0.291 1.801 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.824 -2.373 2.956 1.00 11.42 C ATOM 0 H ILE A 61 -10.294 -3.729 1.993 1.00 11.08 H new ATOM 0 HA ILE A 61 -10.678 -1.346 3.615 1.00 11.78 H new ATOM 0 HB ILE A 61 -9.008 -2.243 1.255 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -8.396 -1.625 4.232 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -8.677 -3.248 3.634 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -7.578 -0.345 1.500 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -9.221 0.089 0.972 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -8.722 0.379 2.655 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -6.249 -2.779 3.788 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.729 -3.032 2.093 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -6.444 -1.384 2.701 1.00 11.42 H new ATOM 981 N GLN A 62 -11.893 0.184 2.211 1.00 13.97 N ATOM 982 CA GLN A 62 -12.933 0.981 1.640 1.00 15.52 C ATOM 983 C GLN A 62 -12.274 2.138 0.972 1.00 13.94 C ATOM 984 O GLN A 62 -11.053 2.287 0.978 1.00 12.15 O ATOM 985 CB GLN A 62 -13.796 1.454 2.822 1.00 19.53 C ATOM 986 CG GLN A 62 -14.538 0.318 3.529 1.00 26.38 C ATOM 987 CD GLN A 62 -14.980 -0.817 2.616 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.760 -0.660 1.678 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.496 -2.061 2.877 1.00 32.71 N ATOM 0 H GLN A 62 -11.457 0.636 3.015 1.00 13.97 H new ATOM 0 HA GLN A 62 -13.548 0.449 0.914 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.160 1.966 3.544 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.522 2.183 2.463 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.893 -0.090 4.307 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -15.416 0.730 4.026 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -13.849 -2.204 3.652 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.780 -2.851 2.298 1.00 32.71 H new ATOM 998 N LYS A 63 -13.059 3.094 0.442 1.00 11.73 N ATOM 999 CA LYS A 63 -12.496 4.283 -0.119 1.00 11.97 C ATOM 1000 C LYS A 63 -11.969 5.211 0.921 1.00 10.41 C ATOM 1001 O LYS A 63 -12.378 5.165 2.080 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.365 4.933 -1.209 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.970 3.788 -2.024 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.009 4.241 -3.052 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.388 4.549 -2.464 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.996 3.267 -2.044 1.00 25.97 N ATOM 0 H LYS A 63 -14.077 3.044 0.402 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.613 3.971 -0.676 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -14.147 5.549 -0.765 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -12.766 5.587 -1.844 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -13.169 3.259 -2.540 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.434 3.075 -1.342 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.637 5.131 -3.559 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.116 3.464 -3.809 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.299 5.226 -1.614 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.016 5.046 -3.203 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.024 3.386 -1.945 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.799 2.539 -2.760 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.592 2.974 -1.131 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.897 5.926 0.537 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.258 7.073 1.104 1.00 10.94 C ATOM 1022 C GLU A 64 -9.428 6.587 2.242 1.00 9.74 C ATOM 1023 O GLU A 64 -9.104 7.320 3.175 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.234 8.155 1.595 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.888 9.078 0.565 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.881 10.129 1.042 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.728 9.742 1.891 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -12.778 11.305 0.602 1.00 31.72 O ATOM 0 H GLU A 64 -10.403 5.647 -0.311 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.664 7.554 0.327 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.032 7.655 2.144 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.700 8.782 2.309 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.090 9.596 0.034 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.399 8.449 -0.163 1.00 24.16 H new ATOM 1035 N SER A 65 -9.037 5.304 2.335 1.00 6.85 N ATOM 1036 CA SER A 65 -8.529 4.653 3.503 1.00 6.90 C ATOM 1037 C SER A 65 -7.051 4.826 3.574 1.00 4.72 C ATOM 1038 O SER A 65 -6.434 5.170 2.567 1.00 3.91 O ATOM 1039 CB SER A 65 -8.987 3.184 3.526 1.00 7.28 C ATOM 1040 OG SER A 65 -8.635 2.586 4.765 1.00 10.56 O ATOM 0 H SER A 65 -9.080 4.675 1.533 1.00 6.85 H new ATOM 0 HA SER A 65 -8.935 5.111 4.405 1.00 6.90 H new ATOM 0 HB2 SER A 65 -10.066 3.128 3.379 1.00 7.28 H new ATOM 0 HB3 SER A 65 -8.525 2.637 2.704 1.00 7.28 H new ATOM 0 HG SER A 65 -9.066 1.709 4.839 1.00 10.56 H new ATOM 1046 N THR A 66 -6.457 4.655 4.768 1.00 4.48 N ATOM 1047 CA THR A 66 -5.071 4.857 5.060 1.00 3.80 C ATOM 1048 C THR A 66 -4.322 3.575 5.182 1.00 4.60 C ATOM 1049 O THR A 66 -4.732 2.587 5.790 1.00 5.33 O ATOM 1050 CB THR A 66 -4.862 5.682 6.295 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.295 6.988 5.943 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.380 5.815 6.686 1.00 3.40 C ATOM 0 H THR A 66 -6.984 4.354 5.588 1.00 4.48 H new ATOM 0 HA THR A 66 -4.674 5.407 4.207 1.00 3.80 H new ATOM 0 HB THR A 66 -5.391 5.218 7.127 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.187 7.587 6.712 1.00 2.15 H new ATOM 0 HG21 THR A 66 -3.294 6.423 7.587 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.963 4.826 6.875 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.831 6.291 5.874 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.136 3.538 4.548 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.047 2.619 4.670 1.00 3.85 C ATOM 1062 C LEU A 67 -0.874 3.354 5.222 1.00 3.80 C ATOM 1063 O LEU A 67 -0.800 4.580 5.279 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.618 2.040 3.312 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.659 1.218 2.533 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -2.136 0.370 1.361 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.298 0.195 3.488 1.00 8.12 C ATOM 0 H LEU A 67 -2.916 4.254 3.856 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.375 1.802 5.313 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.299 2.868 2.678 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.744 1.409 3.476 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.328 1.977 2.127 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -2.967 -0.160 0.896 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -1.662 1.020 0.625 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.407 -0.351 1.731 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.038 -0.394 2.947 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.526 -0.466 3.883 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -3.783 0.719 4.311 1.00 8.12 H new ATOM 1079 N HIS A 68 0.135 2.545 5.594 1.00 2.94 N ATOM 1080 CA HIS A 68 1.382 3.096 6.024 1.00 4.17 C ATOM 1081 C HIS A 68 2.453 2.525 5.160 1.00 5.32 C ATOM 1082 O HIS A 68 2.327 1.328 4.906 1.00 7.70 O ATOM 1083 CB HIS A 68 1.544 2.838 7.532 1.00 5.57 C ATOM 1084 CG HIS A 68 0.771 3.763 8.424 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.566 3.579 8.711 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.138 4.845 9.162 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.969 4.552 9.571 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.067 5.299 9.905 1.00 16.30 N ATOM 0 H HIS A 68 0.089 1.526 5.597 1.00 2.94 H new ATOM 0 HA HIS A 68 1.438 4.178 5.909 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.237 1.814 7.744 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.601 2.913 7.786 1.00 5.57 H new ATOM 0 HD2 HIS A 68 2.124 5.285 9.166 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.979 4.692 9.926 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.075 6.063 10.581 1.00 16.30 H new ATOM 1096 N LEU A 69 3.448 3.273 4.652 1.00 5.29 N ATOM 1097 CA LEU A 69 4.702 2.773 4.181 1.00 3.97 C ATOM 1098 C LEU A 69 5.803 2.862 5.181 1.00 5.07 C ATOM 1099 O LEU A 69 6.260 3.937 5.568 1.00 4.34 O ATOM 1100 CB LEU A 69 5.106 3.488 2.881 1.00 6.08 C ATOM 1101 CG LEU A 69 5.926 2.618 1.914 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.884 1.771 1.164 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.624 3.568 0.925 1.00 6.87 C ATOM 0 H LEU A 69 3.372 4.286 4.565 1.00 5.29 H new ATOM 0 HA LEU A 69 4.551 1.710 3.992 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.205 3.828 2.371 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.685 4.377 3.133 1.00 6.08 H new ATOM 0 HG LEU A 69 6.672 1.995 2.408 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.390 1.120 0.451 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.326 1.165 1.878 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.197 2.428 0.631 1.00 9.96 H new ATOM 0 HD21 LEU A 69 7.218 2.987 0.220 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.874 4.142 0.381 1.00 6.87 H new ATOM 0 HD23 LEU A 69 7.275 4.249 1.473 1.00 6.87 H new ATOM 1115 N VAL A 70 6.358 1.749 5.692 1.00 4.29 N ATOM 1116 CA VAL A 70 7.625 1.746 6.356 1.00 6.26 C ATOM 1117 C VAL A 70 8.567 0.897 5.575 1.00 9.22 C ATOM 1118 O VAL A 70 8.254 0.549 4.437 1.00 9.36 O ATOM 1119 CB VAL A 70 7.432 1.350 7.790 1.00 8.69 C ATOM 1120 CG1 VAL A 70 6.599 2.362 8.595 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.895 -0.082 7.952 1.00 8.54 C ATOM 0 H VAL A 70 5.917 0.831 5.643 1.00 4.29 H new ATOM 0 HA VAL A 70 8.079 2.736 6.395 1.00 6.26 H new ATOM 0 HB VAL A 70 8.434 1.362 8.220 1.00 8.69 H new ATOM 0 HG11 VAL A 70 6.498 2.014 9.623 1.00 9.76 H new ATOM 0 HG12 VAL A 70 7.097 3.331 8.587 1.00 9.76 H new ATOM 0 HG13 VAL A 70 5.610 2.459 8.146 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.777 -0.309 9.012 1.00 8.54 H new ATOM 0 HG22 VAL A 70 5.930 -0.167 7.453 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.597 -0.787 7.506 1.00 8.54 H new ATOM 1131 N LEU A 71 9.723 0.516 6.148 1.00 12.71 N ATOM 1132 CA LEU A 71 10.817 -0.163 5.526 1.00 16.06 C ATOM 1133 C LEU A 71 10.566 -1.632 5.535 1.00 18.09 C ATOM 1134 O LEU A 71 10.035 -2.199 6.488 1.00 19.26 O ATOM 1135 CB LEU A 71 12.144 0.305 6.146 1.00 17.10 C ATOM 1136 CG LEU A 71 12.322 0.045 7.651 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.806 -0.246 7.931 1.00 19.57 C ATOM 1138 CD2 LEU A 71 11.801 1.190 8.536 1.00 17.51 C ATOM 0 H LEU A 71 9.906 0.701 7.134 1.00 12.71 H new ATOM 0 HA LEU A 71 10.905 0.095 4.471 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.961 -0.184 5.615 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.245 1.376 5.969 1.00 17.10 H new ATOM 0 HG LEU A 71 11.713 -0.819 7.915 1.00 19.37 H new ATOM 0 HD11 LEU A 71 13.946 -0.432 8.996 1.00 19.57 H new ATOM 0 HD12 LEU A 71 14.118 -1.124 7.365 1.00 19.57 H new ATOM 0 HD13 LEU A 71 14.408 0.612 7.631 1.00 19.57 H new ATOM 0 HD21 LEU A 71 11.958 0.940 9.585 1.00 17.51 H new ATOM 0 HD22 LEU A 71 12.339 2.108 8.297 1.00 17.51 H new ATOM 0 HD23 LEU A 71 10.736 1.335 8.354 1.00 17.51 H new ATOM 1150 N ARG A 72 10.996 -2.361 4.489 1.00 21.47 N ATOM 1151 CA ARG A 72 10.788 -3.769 4.350 1.00 25.83 C ATOM 1152 C ARG A 72 12.088 -4.414 4.685 1.00 27.74 C ATOM 1153 O ARG A 72 13.048 -4.103 3.982 1.00 30.65 O ATOM 1154 CB ARG A 72 10.269 -4.068 2.934 1.00 28.49 C ATOM 1155 CG ARG A 72 9.662 -5.465 2.785 1.00 31.79 C ATOM 1156 CD ARG A 72 9.571 -5.937 1.333 1.00 34.05 C ATOM 1157 NE ARG A 72 9.055 -7.332 1.415 1.00 35.08 N ATOM 1158 CZ ARG A 72 9.848 -8.438 1.304 1.00 34.67 C ATOM 1159 NH1 ARG A 72 11.181 -8.392 1.592 1.00 35.02 N ATOM 1160 NH2 ARG A 72 9.367 -9.671 0.971 1.00 34.97 N ATOM 0 H ARG A 72 11.510 -1.952 3.708 1.00 21.47 H new ATOM 0 HA ARG A 72 10.027 -4.168 5.020 1.00 25.83 H new ATOM 0 HB2 ARG A 72 9.518 -3.325 2.667 1.00 28.49 H new ATOM 0 HB3 ARG A 72 11.090 -3.960 2.225 1.00 28.49 H new ATOM 0 HG2 ARG A 72 10.262 -6.176 3.353 1.00 31.79 H new ATOM 0 HG3 ARG A 72 8.664 -5.468 3.223 1.00 31.79 H new ATOM 0 HD2 ARG A 72 8.902 -5.302 0.752 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.545 -5.904 0.845 1.00 34.05 H new ATOM 0 HE ARG A 72 8.055 -7.468 1.562 1.00 35.08 H new ATOM 0 HH11 ARG A 72 11.607 -7.517 1.898 1.00 35.02 H new ATOM 0 HH12 ARG A 72 11.752 -9.232 1.501 1.00 35.02 H new ATOM 0 HH21 ARG A 72 8.371 -9.798 0.791 1.00 34.97 H new ATOM 0 HH22 ARG A 72 10.003 -10.465 0.902 1.00 34.97 H new ATOM 1174 N LEU A 73 12.185 -5.350 5.647 1.00 28.93 N ATOM 1175 CA LEU A 73 13.272 -6.143 6.131 1.00 30.76 C ATOM 1176 C LEU A 73 12.838 -7.565 6.024 1.00 32.18 C ATOM 1177 O LEU A 73 11.725 -7.951 6.377 1.00 32.31 O ATOM 1178 CB LEU A 73 13.845 -5.759 7.506 1.00 30.53 C ATOM 1179 CG LEU A 73 14.260 -4.296 7.739 1.00 30.16 C ATOM 1180 CD1 LEU A 73 14.698 -4.071 9.197 1.00 29.11 C ATOM 1181 CD2 LEU A 73 15.352 -3.920 6.723 1.00 29.57 C ATOM 0 H LEU A 73 11.344 -5.585 6.174 1.00 28.93 H new ATOM 0 HA LEU A 73 14.146 -5.950 5.509 1.00 30.76 H new ATOM 0 HB2 LEU A 73 13.102 -6.018 8.260 1.00 30.53 H new ATOM 0 HB3 LEU A 73 14.718 -6.386 7.690 1.00 30.53 H new ATOM 0 HG LEU A 73 13.407 -3.637 7.580 1.00 30.16 H new ATOM 0 HD11 LEU A 73 14.986 -3.029 9.334 1.00 29.11 H new ATOM 0 HD12 LEU A 73 13.871 -4.310 9.866 1.00 29.11 H new ATOM 0 HD13 LEU A 73 15.547 -4.715 9.425 1.00 29.11 H new ATOM 0 HD21 LEU A 73 15.654 -2.884 6.879 1.00 29.57 H new ATOM 0 HD22 LEU A 73 16.214 -4.573 6.857 1.00 29.57 H new ATOM 0 HD23 LEU A 73 14.963 -4.036 5.711 1.00 29.57 H new ATOM 1193 N ARG A 74 13.760 -8.411 5.531 1.00 33.82 N ATOM 1194 CA ARG A 74 13.604 -9.801 5.234 1.00 35.33 C ATOM 1195 C ARG A 74 13.062 -10.682 6.307 1.00 36.22 C ATOM 1196 O ARG A 74 12.012 -11.294 6.118 1.00 36.70 O ATOM 1197 CB ARG A 74 14.890 -10.572 4.894 1.00 36.91 C ATOM 1198 CG ARG A 74 15.585 -9.910 3.701 1.00 38.62 C ATOM 1199 CD ARG A 74 16.740 -10.737 3.133 1.00 39.75 C ATOM 1200 NE ARG A 74 17.365 -9.904 2.068 1.00 41.13 N ATOM 1201 CZ ARG A 74 17.156 -9.968 0.721 1.00 41.91 C ATOM 1202 NH1 ARG A 74 16.091 -10.687 0.259 1.00 42.75 N ATOM 1203 NH2 ARG A 74 18.065 -9.362 -0.097 1.00 41.93 N ATOM 0 H ARG A 74 14.705 -8.088 5.321 1.00 33.82 H new ATOM 0 HA ARG A 74 12.917 -9.659 4.400 1.00 35.33 H new ATOM 0 HB2 ARG A 74 15.557 -10.584 5.756 1.00 36.91 H new ATOM 0 HB3 ARG A 74 14.653 -11.610 4.660 1.00 36.91 H new ATOM 0 HG2 ARG A 74 14.851 -9.736 2.914 1.00 38.62 H new ATOM 0 HG3 ARG A 74 15.963 -8.934 4.006 1.00 38.62 H new ATOM 0 HD2 ARG A 74 17.463 -10.981 3.911 1.00 39.75 H new ATOM 0 HD3 ARG A 74 16.379 -11.682 2.726 1.00 39.75 H new ATOM 0 HE ARG A 74 18.031 -9.199 2.384 1.00 41.13 H new ATOM 0 HH11 ARG A 74 15.472 -11.162 0.917 1.00 42.75 H new ATOM 0 HH12 ARG A 74 15.914 -10.749 -0.744 1.00 42.75 H new ATOM 0 HH21 ARG A 74 18.870 -8.881 0.303 1.00 41.93 H new ATOM 0 HH22 ARG A 74 17.939 -9.391 -1.109 1.00 41.93 H new ATOM 1217 N GLY A 75 13.595 -10.710 7.541 1.00 36.31 N ATOM 1218 CA GLY A 75 12.937 -11.043 8.766 1.00 36.07 C ATOM 1219 C GLY A 75 13.190 -9.958 9.756 1.00 36.16 C ATOM 1220 O GLY A 75 13.972 -10.113 10.693 1.00 36.26 O ATOM 0 H GLY A 75 14.577 -10.478 7.693 1.00 36.31 H new ATOM 0 HA2 GLY A 75 11.866 -11.160 8.600 1.00 36.07 H new ATOM 0 HA3 GLY A 75 13.307 -11.995 9.147 1.00 36.07 H new ATOM 1224 N GLY A 76 12.586 -8.794 9.456 1.00 36.05 N ATOM 1225 CA GLY A 76 12.398 -7.730 10.393 1.00 36.19 C ATOM 1226 C GLY A 76 11.092 -6.985 10.161 1.00 36.20 C ATOM 1227 O GLY A 76 10.919 -5.755 10.372 1.00 36.13 O ATOM 1228 OXT GLY A 76 10.079 -7.637 9.791 1.00 36.27 O ATOM 0 H GLY A 76 12.216 -8.586 8.529 1.00 36.05 H new ATOM 0 HA2 GLY A 76 12.409 -8.133 11.406 1.00 36.19 H new ATOM 0 HA3 GLY A 76 13.231 -7.031 10.319 1.00 36.19 H new TER 1232 GLY A 76