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 -65:sc= 1.22 USER MOD Set 1.2: A 57 SER OG : rot -8:sc= 0.156 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.217 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.121 X(o=0.34,f=-0.072) USER MOD Set 3.1: A 7 THR OG1 : rot 146:sc= 1.42 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 1.01 USER MOD Single : A 1 MET CE :methyl -177:sc=-0.00847 (180deg=-0.0188) USER MOD Single : A 1 MET N :NH3+ -175:sc= 2.4 (180deg=2.19) USER MOD Single : A 2 GLN : amide:sc=-0.00732 K(o=-0.0073,f=-1.3) USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0492) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= 0.319 (180deg=0.157) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -96:sc= 0.127 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0148 USER MOD Single : A 27 LYS NZ :NH3+ 138:sc= 2.04 (180deg=1.42) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.17 K(o=-0.17,f=-0.71) USER MOD Single : A 41 GLN : amide:sc= -0.011 K(o=-0.011,f=-1.6!) 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=-0.047) USER MOD Single : A 59 TYR OH : rot 153:sc= 0.18 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 73:sc= 1.39 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.452 K(o=0.45,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.944 -7.101 -4.622 1.00 9.67 N ATOM 2 CA MET A 1 11.852 -7.392 -3.152 1.00 10.38 C ATOM 3 C MET A 1 10.422 -7.686 -2.702 1.00 9.62 C ATOM 4 O MET A 1 9.449 -7.258 -3.318 1.00 9.62 O ATOM 5 CB MET A 1 12.482 -6.293 -2.223 1.00 13.77 C ATOM 6 CG MET A 1 11.693 -4.975 -2.086 1.00 16.29 C ATOM 7 SD MET A 1 12.520 -3.711 -1.135 1.00 17.17 S ATOM 8 CE MET A 1 10.965 -2.755 -0.911 1.00 16.11 C ATOM 0 H1 MET A 1 12.942 -6.992 -4.892 1.00 9.67 H new ATOM 0 H2 MET A 1 11.524 -7.887 -5.158 1.00 9.67 H new ATOM 0 H3 MET A 1 11.430 -6.222 -4.835 1.00 9.67 H new ATOM 0 HA MET A 1 12.459 -8.290 -3.033 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.610 -6.719 -1.228 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.478 -6.057 -2.599 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.486 -4.585 -3.083 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.730 -5.189 -1.622 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.179 -1.833 -0.370 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.543 -2.513 -1.886 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.250 -3.351 -0.344 1.00 16.11 H new ATOM 20 N GLN A 2 10.192 -8.285 -1.490 1.00 9.27 N ATOM 21 CA GLN A 2 8.823 -8.525 -1.040 1.00 9.07 C ATOM 22 C GLN A 2 8.332 -7.563 0.011 1.00 8.72 C ATOM 23 O GLN A 2 9.127 -7.173 0.875 1.00 8.22 O ATOM 24 CB GLN A 2 8.677 -9.893 -0.275 1.00 14.46 C ATOM 25 CG GLN A 2 9.047 -11.148 -1.128 1.00 17.01 C ATOM 26 CD GLN A 2 8.223 -11.213 -2.459 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.158 -11.776 -2.611 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.900 -10.940 -3.559 1.00 19.49 N ATOM 0 H GLN A 2 10.920 -8.592 -0.845 1.00 9.27 H new ATOM 0 HA GLN A 2 8.269 -8.454 -1.976 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.312 -9.870 0.611 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.649 -9.994 0.072 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.112 -11.128 -1.361 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.865 -12.050 -0.544 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.802 -10.468 -3.499 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.521 -11.201 -4.469 1.00 19.49 H new ATOM 37 N ILE A 3 7.022 -7.189 -0.019 1.00 5.87 N ATOM 38 CA ILE A 3 6.356 -6.402 1.045 1.00 5.07 C ATOM 39 C ILE A 3 5.022 -7.084 1.465 1.00 4.01 C ATOM 40 O ILE A 3 4.477 -7.871 0.679 1.00 4.61 O ATOM 41 CB ILE A 3 6.108 -4.999 0.669 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.286 -4.929 -0.687 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.428 -4.228 0.571 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.506 -3.651 -0.922 1.00 10.83 C ATOM 0 H ILE A 3 6.399 -7.430 -0.790 1.00 5.87 H new ATOM 0 HA ILE A 3 7.047 -6.381 1.888 1.00 5.07 H new ATOM 0 HB ILE A 3 5.508 -4.525 1.446 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.979 -5.067 -1.517 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.589 -5.767 -0.711 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.226 -3.194 0.292 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.935 -4.251 1.535 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.064 -4.690 -0.185 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.984 -3.714 -1.877 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.781 -3.515 -0.120 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.192 -2.804 -0.939 1.00 10.83 H new ATOM 56 N PHE A 4 4.581 -7.029 2.715 1.00 4.55 N ATOM 57 CA PHE A 4 3.485 -7.748 3.318 1.00 4.68 C ATOM 58 C PHE A 4 2.360 -6.817 3.625 1.00 5.30 C ATOM 59 O PHE A 4 2.595 -5.891 4.388 1.00 5.58 O ATOM 60 CB PHE A 4 3.891 -8.537 4.611 1.00 4.83 C ATOM 61 CG PHE A 4 4.942 -9.585 4.448 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.829 -10.609 3.474 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.107 -9.582 5.237 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.768 -11.607 3.360 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.134 -10.534 5.094 1.00 10.61 C ATOM 66 CZ PHE A 4 6.928 -11.588 4.202 1.00 8.90 C ATOM 0 H PHE A 4 5.033 -6.416 3.393 1.00 4.55 H new ATOM 0 HA PHE A 4 3.168 -8.490 2.585 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.237 -7.819 5.354 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.997 -9.010 5.017 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.982 -10.605 2.803 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.218 -8.813 5.987 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.632 -12.401 2.640 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.052 -10.452 5.657 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.646 -12.393 4.146 1.00 8.90 H new ATOM 76 N VAL A 5 1.151 -7.015 2.986 1.00 4.44 N ATOM 77 CA VAL A 5 0.151 -6.012 3.073 1.00 3.87 C ATOM 78 C VAL A 5 -0.966 -6.603 3.893 1.00 4.93 C ATOM 79 O VAL A 5 -1.600 -7.578 3.497 1.00 6.84 O ATOM 80 CB VAL A 5 -0.357 -5.527 1.745 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.219 -4.273 1.963 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.751 -5.194 0.701 1.00 9.13 C ATOM 0 H VAL A 5 0.902 -7.840 2.441 1.00 4.44 H new ATOM 0 HA VAL A 5 0.581 -5.122 3.533 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.930 -6.355 1.328 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.591 -3.916 1.003 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.061 -4.518 2.610 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.617 -3.494 2.431 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.288 -4.852 -0.225 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.398 -4.409 1.094 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.344 -6.087 0.502 1.00 9.13 H new ATOM 92 N LYS A 6 -1.254 -6.002 5.083 1.00 6.04 N ATOM 93 CA LYS A 6 -2.133 -6.659 6.042 1.00 6.12 C ATOM 94 C LYS A 6 -3.411 -5.906 6.007 1.00 6.57 C ATOM 95 O LYS A 6 -3.433 -4.693 6.095 1.00 5.76 O ATOM 96 CB LYS A 6 -1.576 -6.539 7.451 1.00 7.45 C ATOM 97 CG LYS A 6 -2.441 -7.007 8.611 1.00 11.12 C ATOM 98 CD LYS A 6 -2.936 -8.465 8.508 1.00 14.54 C ATOM 99 CE LYS A 6 -3.597 -9.000 9.773 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.730 -9.082 10.918 1.00 20.55 N ATOM 0 H LYS A 6 -0.895 -5.094 5.377 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.243 -7.714 5.792 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.641 -7.098 7.487 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.328 -5.491 7.622 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.874 -6.896 9.535 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.307 -6.350 8.687 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -3.646 -8.537 7.684 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.090 -9.105 8.257 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -4.444 -8.361 10.021 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.996 -9.993 9.565 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -3.226 -9.564 11.695 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.875 -9.618 10.668 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.462 -8.124 11.220 1.00 20.55 H new ATOM 114 N THR A 7 -4.490 -6.649 5.801 1.00 7.41 N ATOM 115 CA THR A 7 -5.760 -6.097 5.510 1.00 7.48 C ATOM 116 C THR A 7 -6.535 -5.842 6.815 1.00 8.75 C ATOM 117 O THR A 7 -6.208 -6.281 7.909 1.00 8.58 O ATOM 118 CB THR A 7 -6.513 -7.000 4.564 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.003 -8.155 5.155 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.606 -7.369 3.317 1.00 9.17 C ATOM 0 H THR A 7 -4.483 -7.668 5.837 1.00 7.41 H new ATOM 0 HA THR A 7 -5.637 -5.136 5.011 1.00 7.48 H new ATOM 0 HB THR A 7 -7.385 -6.432 4.240 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.853 -8.402 4.735 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.162 -8.021 2.643 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.324 -6.458 2.790 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.708 -7.883 3.660 1.00 9.17 H new ATOM 128 N LEU A 8 -7.727 -5.222 6.734 1.00 9.84 N ATOM 129 CA LEU A 8 -8.711 -5.127 7.808 1.00 14.15 C ATOM 130 C LEU A 8 -9.435 -6.441 8.004 1.00 17.37 C ATOM 131 O LEU A 8 -9.908 -6.765 9.117 1.00 17.01 O ATOM 132 CB LEU A 8 -9.675 -4.013 7.564 1.00 16.63 C ATOM 133 CG LEU A 8 -8.997 -2.604 7.510 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.998 -1.549 7.107 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.418 -2.153 8.876 1.00 18.59 C ATOM 0 H LEU A 8 -8.035 -4.757 5.880 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.173 -4.903 8.729 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.196 -4.193 6.624 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.428 -4.015 8.352 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.189 -2.704 6.785 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.508 -0.576 7.075 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.399 -1.786 6.122 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.811 -1.522 7.833 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.962 -1.169 8.771 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.220 -2.105 9.613 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.665 -2.868 9.206 1.00 18.59 H new ATOM 147 N THR A 9 -9.426 -7.321 6.938 1.00 18.33 N ATOM 148 CA THR A 9 -10.030 -8.665 6.917 1.00 19.24 C ATOM 149 C THR A 9 -9.155 -9.766 7.481 1.00 19.48 C ATOM 150 O THR A 9 -9.472 -10.921 7.600 1.00 23.14 O ATOM 151 CB THR A 9 -10.518 -8.980 5.522 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.504 -8.988 4.550 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.573 -7.905 5.097 1.00 19.70 C ATOM 0 H THR A 9 -8.978 -7.085 6.053 1.00 18.33 H new ATOM 0 HA THR A 9 -10.878 -8.636 7.602 1.00 19.24 H new ATOM 0 HB THR A 9 -10.937 -9.985 5.568 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.891 -9.200 3.675 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.931 -8.124 4.091 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.412 -7.924 5.793 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.112 -6.917 5.111 1.00 19.70 H new ATOM 161 N GLY A 10 -7.920 -9.331 7.866 1.00 19.43 N ATOM 162 CA GLY A 10 -6.911 -10.119 8.532 1.00 18.74 C ATOM 163 C GLY A 10 -6.047 -11.029 7.653 1.00 17.62 C ATOM 164 O GLY A 10 -5.226 -11.821 8.142 1.00 19.74 O ATOM 0 H GLY A 10 -7.614 -8.372 7.700 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.249 -9.439 9.069 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.405 -10.740 9.280 1.00 18.74 H new ATOM 168 N LYS A 11 -6.123 -10.841 6.315 1.00 13.56 N ATOM 169 CA LYS A 11 -5.351 -11.499 5.315 1.00 11.91 C ATOM 170 C LYS A 11 -4.048 -10.787 5.083 1.00 10.18 C ATOM 171 O LYS A 11 -3.983 -9.542 5.129 1.00 9.10 O ATOM 172 CB LYS A 11 -6.178 -11.579 4.007 1.00 13.43 C ATOM 173 CG LYS A 11 -7.430 -12.377 4.017 1.00 16.69 C ATOM 174 CD LYS A 11 -8.129 -12.502 2.707 1.00 17.92 C ATOM 175 CE LYS A 11 -8.030 -11.262 1.780 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.804 -11.481 0.598 1.00 21.93 N ATOM 0 H LYS A 11 -6.780 -10.173 5.911 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.113 -12.508 5.653 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.434 -10.561 3.712 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -5.531 -11.983 3.228 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.198 -13.378 4.381 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -8.118 -11.929 4.734 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.722 -13.364 2.178 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -9.182 -12.711 2.895 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.389 -10.376 2.303 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.989 -11.076 1.515 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.472 -10.847 -0.157 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.698 -12.469 0.292 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.806 -11.286 0.798 1.00 21.93 H new ATOM 190 N THR A 12 -2.893 -11.500 4.815 1.00 9.63 N ATOM 191 CA THR A 12 -1.619 -10.897 4.567 1.00 9.85 C ATOM 192 C THR A 12 -1.284 -11.170 3.116 1.00 11.66 C ATOM 193 O THR A 12 -0.903 -12.290 2.710 1.00 12.33 O ATOM 194 CB THR A 12 -0.530 -11.447 5.370 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.818 -11.454 6.759 1.00 10.91 O ATOM 196 CG2 THR A 12 0.677 -10.462 5.220 1.00 9.63 C ATOM 0 H THR A 12 -2.871 -12.519 4.775 1.00 9.63 H new ATOM 0 HA THR A 12 -1.702 -9.840 4.821 1.00 9.85 H new ATOM 0 HB THR A 12 -0.349 -12.467 5.030 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.058 -11.833 7.249 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.521 -10.829 5.804 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.964 -10.395 4.170 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.388 -9.475 5.581 1.00 9.63 H new ATOM 204 N ILE A 13 -1.354 -10.073 2.239 1.00 10.42 N ATOM 205 CA ILE A 13 -0.951 -10.078 0.824 1.00 11.84 C ATOM 206 C ILE A 13 0.501 -9.876 0.622 1.00 10.55 C ATOM 207 O ILE A 13 1.040 -8.913 1.156 1.00 11.92 O ATOM 208 CB ILE A 13 -1.686 -8.924 0.071 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.153 -8.672 0.624 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.597 -9.288 -1.437 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.914 -7.614 -0.231 1.00 16.46 C ATOM 0 H ILE A 13 -1.704 -9.164 2.541 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.216 -11.063 0.440 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.215 -7.955 0.238 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.709 -9.610 0.623 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.099 -8.334 1.659 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.094 -8.518 -2.027 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.550 -9.353 -1.734 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.084 -10.248 -1.609 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.914 -7.468 0.177 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.371 -6.669 -0.209 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.990 -7.964 -1.260 1.00 16.46 H new ATOM 223 N THR A 14 1.235 -10.695 -0.179 1.00 9.39 N ATOM 224 CA THR A 14 2.654 -10.560 -0.524 1.00 9.63 C ATOM 225 C THR A 14 2.827 -10.103 -1.951 1.00 11.20 C ATOM 226 O THR A 14 2.276 -10.655 -2.858 1.00 11.63 O ATOM 227 CB THR A 14 3.518 -11.742 -0.279 1.00 10.38 C ATOM 228 OG1 THR A 14 3.259 -12.400 0.897 1.00 16.30 O ATOM 229 CG2 THR A 14 4.974 -11.281 -0.199 1.00 11.66 C ATOM 0 H THR A 14 0.815 -11.512 -0.621 1.00 9.39 H new ATOM 0 HA THR A 14 3.003 -9.805 0.180 1.00 9.63 H new ATOM 0 HB THR A 14 3.317 -12.427 -1.103 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.882 -12.092 1.588 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.619 -12.141 -0.019 1.00 11.66 H new ATOM 0 HG22 THR A 14 5.257 -10.805 -1.138 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.085 -10.567 0.617 1.00 11.66 H new ATOM 237 N LEU A 15 3.590 -8.976 -2.118 1.00 8.29 N ATOM 238 CA LEU A 15 3.750 -8.303 -3.383 1.00 9.03 C ATOM 239 C LEU A 15 5.212 -8.073 -3.746 1.00 8.59 C ATOM 240 O LEU A 15 5.994 -7.543 -2.945 1.00 7.79 O ATOM 241 CB LEU A 15 2.965 -6.972 -3.429 1.00 11.08 C ATOM 242 CG LEU A 15 1.441 -7.032 -3.096 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.896 -5.588 -3.074 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.739 -7.827 -4.206 1.00 15.27 C ATOM 0 H LEU A 15 4.100 -8.533 -1.354 1.00 8.29 H new ATOM 0 HA LEU A 15 3.331 -8.974 -4.133 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.436 -6.278 -2.733 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.077 -6.548 -4.427 1.00 11.08 H new ATOM 0 HG LEU A 15 1.267 -7.509 -2.131 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.169 -5.605 -2.843 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.423 -5.012 -2.314 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.048 -5.127 -4.050 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.329 -7.882 -3.994 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.894 -7.330 -5.163 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.153 -8.834 -4.249 1.00 15.27 H new ATOM 256 N GLU A 16 5.569 -8.569 -4.935 1.00 11.04 N ATOM 257 CA GLU A 16 6.818 -8.191 -5.635 1.00 11.50 C ATOM 258 C GLU A 16 6.887 -6.769 -6.050 1.00 10.13 C ATOM 259 O GLU A 16 6.167 -6.404 -6.971 1.00 9.83 O ATOM 260 CB GLU A 16 7.102 -9.129 -6.801 1.00 17.22 C ATOM 261 CG GLU A 16 8.407 -8.945 -7.550 1.00 23.33 C ATOM 262 CD GLU A 16 9.692 -9.251 -6.765 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.841 -10.439 -6.405 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.516 -8.341 -6.537 1.00 28.90 O ATOM 0 H GLU A 16 5.004 -9.246 -5.447 1.00 11.04 H new ATOM 0 HA GLU A 16 7.609 -8.305 -4.893 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.073 -10.151 -6.424 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.287 -9.030 -7.518 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.387 -9.582 -8.434 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.458 -7.914 -7.901 1.00 23.33 H new ATOM 271 N VAL A 17 7.729 -5.933 -5.383 1.00 8.99 N ATOM 272 CA VAL A 17 7.932 -4.532 -5.649 1.00 8.85 C ATOM 273 C VAL A 17 9.453 -4.192 -5.748 1.00 8.04 C ATOM 274 O VAL A 17 10.420 -4.794 -5.219 1.00 8.99 O ATOM 275 CB VAL A 17 7.501 -3.650 -4.535 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.962 -3.894 -4.443 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.137 -3.978 -3.148 1.00 10.54 C ATOM 0 H VAL A 17 8.303 -6.264 -4.608 1.00 8.99 H new ATOM 0 HA VAL A 17 7.363 -4.363 -6.563 1.00 8.85 H new ATOM 0 HB VAL A 17 7.808 -2.626 -4.745 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.544 -3.283 -3.643 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.493 -3.623 -5.389 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.772 -4.947 -4.233 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.760 -3.280 -2.401 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.874 -4.996 -2.859 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.221 -3.888 -3.215 1.00 10.54 H new ATOM 287 N GLU A 18 9.661 -3.090 -6.550 1.00 7.29 N ATOM 288 CA GLU A 18 10.930 -2.434 -6.639 1.00 7.08 C ATOM 289 C GLU A 18 10.875 -1.411 -5.518 1.00 6.45 C ATOM 290 O GLU A 18 9.819 -0.764 -5.362 1.00 5.28 O ATOM 291 CB GLU A 18 11.271 -1.823 -8.048 1.00 10.28 C ATOM 292 CG GLU A 18 11.299 -2.888 -9.200 1.00 12.65 C ATOM 293 CD GLU A 18 11.566 -2.338 -10.579 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.747 -1.843 -10.755 1.00 18.17 O ATOM 295 OE2 GLU A 18 10.674 -2.314 -11.458 1.00 14.33 O ATOM 0 H GLU A 18 8.934 -2.669 -7.129 1.00 7.29 H new ATOM 0 HA GLU A 18 11.754 -3.139 -6.528 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.536 -1.056 -8.291 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.241 -1.329 -7.996 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.063 -3.630 -8.968 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.342 -3.410 -9.214 1.00 12.65 H new ATOM 302 N PRO A 19 11.917 -1.083 -4.767 1.00 7.24 N ATOM 303 CA PRO A 19 11.916 0.088 -3.841 1.00 7.07 C ATOM 304 C PRO A 19 11.875 1.385 -4.562 1.00 6.65 C ATOM 305 O PRO A 19 11.866 2.450 -3.930 1.00 6.37 O ATOM 306 CB PRO A 19 13.309 -0.144 -3.098 1.00 7.61 C ATOM 307 CG PRO A 19 14.193 -0.754 -4.153 1.00 8.16 C ATOM 308 CD PRO A 19 13.226 -1.607 -4.927 1.00 7.49 C ATOM 0 HA PRO A 19 11.048 0.146 -3.184 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.722 0.793 -2.725 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.197 -0.807 -2.240 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.659 0.005 -4.781 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.998 -1.345 -3.717 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.499 -1.623 -5.982 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.265 -2.637 -4.572 1.00 7.49 H new ATOM 316 N SER A 20 11.941 1.363 -5.923 1.00 6.80 N ATOM 317 CA SER A 20 12.050 2.510 -6.686 1.00 6.28 C ATOM 318 C SER A 20 10.807 2.718 -7.542 1.00 8.45 C ATOM 319 O SER A 20 10.721 3.490 -8.456 1.00 7.26 O ATOM 320 CB SER A 20 13.265 2.343 -7.643 1.00 8.57 C ATOM 321 OG SER A 20 13.366 1.034 -8.175 1.00 11.13 O ATOM 0 H SER A 20 11.915 0.504 -6.472 1.00 6.80 H new ATOM 0 HA SER A 20 12.171 3.364 -6.020 1.00 6.28 H new ATOM 0 HB2 SER A 20 13.179 3.058 -8.461 1.00 8.57 H new ATOM 0 HB3 SER A 20 14.182 2.584 -7.105 1.00 8.57 H new ATOM 0 HG SER A 20 14.143 0.982 -8.770 1.00 11.13 H new ATOM 327 N ASP A 21 9.761 1.904 -7.140 1.00 7.50 N ATOM 328 CA ASP A 21 8.422 1.958 -7.707 1.00 7.70 C ATOM 329 C ASP A 21 7.634 2.839 -6.832 1.00 7.08 C ATOM 330 O ASP A 21 8.015 3.205 -5.767 1.00 8.11 O ATOM 331 CB ASP A 21 7.839 0.493 -7.866 1.00 11.00 C ATOM 332 CG ASP A 21 6.577 0.431 -8.721 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.422 1.419 -9.484 1.00 18.03 O ATOM 334 OD2 ASP A 21 5.880 -0.613 -8.644 1.00 14.36 O ATOM 0 H ASP A 21 9.860 1.201 -6.408 1.00 7.50 H new ATOM 0 HA ASP A 21 8.403 2.371 -8.715 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.601 -0.147 -8.310 1.00 11.00 H new ATOM 0 HB3 ASP A 21 7.619 0.088 -6.878 1.00 11.00 H new ATOM 339 N THR A 22 6.506 3.301 -7.322 1.00 5.37 N ATOM 340 CA THR A 22 5.624 4.238 -6.612 1.00 6.01 C ATOM 341 C THR A 22 4.605 3.495 -5.735 1.00 8.01 C ATOM 342 O THR A 22 4.384 2.278 -5.857 1.00 8.11 O ATOM 343 CB THR A 22 4.906 5.304 -7.491 1.00 8.92 C ATOM 344 OG1 THR A 22 4.010 4.731 -8.474 1.00 10.22 O ATOM 345 CG2 THR A 22 5.930 6.035 -8.234 1.00 9.65 C ATOM 0 H THR A 22 6.157 3.038 -8.244 1.00 5.37 H new ATOM 0 HA THR A 22 6.311 4.810 -5.988 1.00 6.01 H new ATOM 0 HB THR A 22 4.319 5.930 -6.819 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.590 5.449 -8.992 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.455 6.791 -8.860 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.611 6.519 -7.534 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.488 5.341 -8.863 1.00 9.65 H new ATOM 353 N ILE A 23 3.838 4.244 -4.969 1.00 8.32 N ATOM 354 CA ILE A 23 2.766 3.831 -4.155 1.00 9.92 C ATOM 355 C ILE A 23 1.573 3.560 -5.005 1.00 10.01 C ATOM 356 O ILE A 23 0.854 2.597 -4.766 1.00 8.71 O ATOM 357 CB ILE A 23 2.515 4.799 -2.968 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.829 5.133 -2.190 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.432 4.297 -2.067 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.710 3.957 -1.653 1.00 12.30 C ATOM 0 H ILE A 23 3.983 5.252 -4.912 1.00 8.32 H new ATOM 0 HA ILE A 23 3.023 2.892 -3.665 1.00 9.92 H new ATOM 0 HB ILE A 23 2.164 5.740 -3.391 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.454 5.741 -2.845 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.558 5.757 -1.338 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.285 5.001 -1.248 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.505 4.199 -2.632 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.716 3.325 -1.663 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.582 4.361 -1.139 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.126 3.353 -0.958 1.00 12.30 H new ATOM 0 HD13 ILE A 23 5.036 3.336 -2.488 1.00 12.30 H new ATOM 372 N GLU A 24 1.342 4.299 -6.099 1.00 9.54 N ATOM 373 CA GLU A 24 0.243 4.061 -7.047 1.00 11.81 C ATOM 374 C GLU A 24 0.326 2.796 -7.759 1.00 11.14 C ATOM 375 O GLU A 24 -0.689 2.162 -8.025 1.00 10.62 O ATOM 376 CB GLU A 24 0.105 5.230 -8.005 1.00 19.24 C ATOM 377 CG GLU A 24 -1.105 5.088 -8.913 1.00 27.76 C ATOM 378 CD GLU A 24 -1.109 6.153 -9.957 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.145 6.316 -10.738 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.034 6.969 -10.022 1.00 34.80 O ATOM 0 H GLU A 24 1.925 5.095 -6.355 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.661 3.982 -6.443 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.024 6.156 -7.436 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.006 5.308 -8.613 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.097 4.107 -9.388 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.019 5.148 -8.322 1.00 27.76 H new ATOM 387 N ASN A 25 1.565 2.333 -8.046 1.00 9.43 N ATOM 388 CA ASN A 25 1.796 1.011 -8.583 1.00 10.96 C ATOM 389 C ASN A 25 1.513 -0.092 -7.571 1.00 9.68 C ATOM 390 O ASN A 25 1.017 -1.176 -7.866 1.00 9.33 O ATOM 391 CB ASN A 25 3.179 0.919 -9.238 1.00 16.78 C ATOM 392 CG ASN A 25 3.003 1.680 -10.552 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.263 1.162 -11.394 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.682 2.849 -10.695 1.00 24.70 N ATOM 0 H ASN A 25 2.416 2.878 -7.906 1.00 9.43 H new ATOM 0 HA ASN A 25 1.069 0.841 -9.377 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.950 1.370 -8.613 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.474 -0.116 -9.410 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.603 3.382 -11.561 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.270 3.193 -9.936 1.00 24.70 H new ATOM 401 N VAL A 26 1.861 0.115 -6.291 1.00 6.52 N ATOM 402 CA VAL A 26 1.468 -0.802 -5.215 1.00 5.53 C ATOM 403 C VAL A 26 0.026 -1.025 -5.032 1.00 4.42 C ATOM 404 O VAL A 26 -0.468 -2.160 -4.815 1.00 3.40 O ATOM 405 CB VAL A 26 2.111 -0.410 -3.856 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.642 -1.447 -2.724 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.586 -0.468 -3.954 1.00 8.12 C ATOM 0 H VAL A 26 2.415 0.912 -5.978 1.00 6.52 H new ATOM 0 HA VAL A 26 1.861 -1.757 -5.565 1.00 5.53 H new ATOM 0 HB VAL A 26 1.797 0.602 -3.601 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.093 -1.173 -1.770 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.556 -1.420 -2.633 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.958 -2.453 -2.999 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.025 -0.191 -2.996 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.894 -1.480 -4.216 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.927 0.225 -4.723 1.00 8.12 H new ATOM 417 N LYS A 27 -0.712 0.122 -5.123 1.00 2.64 N ATOM 418 CA LYS A 27 -2.167 0.183 -5.125 1.00 4.14 C ATOM 419 C LYS A 27 -2.783 -0.515 -6.290 1.00 5.58 C ATOM 420 O LYS A 27 -3.756 -1.178 -6.160 1.00 4.11 O ATOM 421 CB LYS A 27 -2.725 1.662 -5.017 1.00 3.97 C ATOM 422 CG LYS A 27 -2.186 2.314 -3.767 1.00 7.45 C ATOM 423 CD LYS A 27 -2.652 3.761 -3.697 1.00 9.02 C ATOM 424 CE LYS A 27 -2.600 4.356 -2.310 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.624 5.490 -2.209 1.00 15.47 N ATOM 0 H LYS A 27 -0.278 1.042 -5.198 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.463 -0.353 -4.224 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.432 2.237 -5.895 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.815 1.650 -4.993 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.527 1.770 -2.886 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.097 2.273 -3.765 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.035 4.364 -4.363 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.675 3.821 -4.069 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.813 3.590 -1.565 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.599 4.734 -2.101 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.114 5.435 -1.293 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.137 6.406 -2.286 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.318 5.401 -2.979 1.00 15.47 H new ATOM 439 N ALA A 28 -2.163 -0.491 -7.491 1.00 6.61 N ATOM 440 CA ALA A 28 -2.538 -1.243 -8.688 1.00 7.74 C ATOM 441 C ALA A 28 -2.527 -2.763 -8.476 1.00 9.17 C ATOM 442 O ALA A 28 -3.443 -3.487 -8.937 1.00 11.45 O ATOM 443 CB ALA A 28 -1.583 -0.732 -9.770 1.00 7.68 C ATOM 0 H ALA A 28 -1.340 0.091 -7.650 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.575 -1.077 -8.980 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.791 -1.243 -10.710 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.723 0.341 -9.902 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.554 -0.929 -9.470 1.00 7.68 H new ATOM 449 N LYS A 29 -1.538 -3.203 -7.698 1.00 8.96 N ATOM 450 CA LYS A 29 -1.490 -4.561 -7.276 1.00 7.90 C ATOM 451 C LYS A 29 -2.521 -4.908 -6.265 1.00 6.92 C ATOM 452 O LYS A 29 -3.022 -6.018 -6.401 1.00 6.87 O ATOM 453 CB LYS A 29 -0.077 -4.859 -6.737 1.00 10.28 C ATOM 454 CG LYS A 29 1.004 -5.091 -7.802 1.00 14.94 C ATOM 455 CD LYS A 29 2.435 -5.100 -7.306 1.00 19.69 C ATOM 456 CE LYS A 29 3.599 -4.767 -8.356 1.00 22.63 C ATOM 457 NZ LYS A 29 3.785 -5.759 -9.344 1.00 24.98 N ATOM 0 H LYS A 29 -0.771 -2.623 -7.359 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.713 -5.184 -8.142 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.234 -4.027 -6.105 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.129 -5.742 -6.100 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.804 -6.044 -8.292 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.909 -4.316 -8.562 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.509 -4.384 -6.488 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.636 -6.086 -6.886 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.372 -3.820 -8.845 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.534 -4.629 -7.814 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.553 -5.472 -9.984 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.033 -6.661 -8.888 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.906 -5.876 -9.888 1.00 24.98 H new ATOM 471 N ILE A 30 -2.868 -4.086 -5.293 1.00 4.57 N ATOM 472 CA ILE A 30 -3.883 -4.375 -4.389 1.00 5.58 C ATOM 473 C ILE A 30 -5.273 -4.404 -5.021 1.00 7.26 C ATOM 474 O ILE A 30 -6.164 -5.119 -4.590 1.00 9.46 O ATOM 475 CB ILE A 30 -3.829 -3.453 -3.236 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.621 -3.780 -2.370 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.168 -3.494 -2.328 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.164 -2.597 -1.491 1.00 2.00 C ATOM 0 H ILE A 30 -2.419 -3.184 -5.135 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.704 -5.390 -4.035 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.747 -2.445 -3.644 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.861 -4.629 -1.729 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.795 -4.088 -3.011 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.066 -2.795 -1.498 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.028 -3.213 -2.935 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.313 -4.502 -1.938 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.299 -2.897 -0.899 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.894 -1.754 -2.127 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.976 -2.303 -0.825 1.00 2.00 H new ATOM 490 N GLN A 31 -5.436 -3.607 -6.085 1.00 7.06 N ATOM 491 CA GLN A 31 -6.715 -3.473 -6.825 1.00 8.67 C ATOM 492 C GLN A 31 -7.081 -4.788 -7.497 1.00 10.90 C ATOM 493 O GLN A 31 -8.255 -5.225 -7.430 1.00 9.63 O ATOM 494 CB GLN A 31 -6.621 -2.329 -7.896 1.00 9.12 C ATOM 495 CG GLN A 31 -7.933 -1.980 -8.612 1.00 10.76 C ATOM 496 CD GLN A 31 -7.737 -0.953 -9.667 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.614 -0.586 -10.070 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.828 -0.376 -10.263 1.00 14.76 N ATOM 0 H GLN A 31 -4.685 -3.031 -6.465 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.495 -3.214 -6.109 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.244 -1.430 -7.409 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.885 -2.618 -8.646 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.353 -2.882 -9.058 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.658 -1.617 -7.883 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.769 -0.641 -9.970 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.699 0.318 -10.999 1.00 14.76 H new ATOM 507 N ASP A 32 -6.066 -5.434 -8.171 1.00 10.93 N ATOM 508 CA ASP A 32 -6.223 -6.754 -8.789 1.00 14.01 C ATOM 509 C ASP A 32 -6.482 -7.854 -7.732 1.00 14.04 C ATOM 510 O ASP A 32 -7.326 -8.769 -7.940 1.00 13.39 O ATOM 511 CB ASP A 32 -4.842 -7.085 -9.495 1.00 18.01 C ATOM 512 CG ASP A 32 -4.951 -8.295 -10.398 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.582 -8.156 -11.454 1.00 25.17 O ATOM 514 OD2 ASP A 32 -4.320 -9.318 -10.100 1.00 26.29 O ATOM 0 H ASP A 32 -5.134 -5.037 -8.286 1.00 10.93 H new ATOM 0 HA ASP A 32 -7.068 -6.734 -9.477 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.516 -6.224 -10.078 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.079 -7.264 -8.737 1.00 18.01 H new ATOM 519 N LYS A 33 -5.871 -7.861 -6.561 1.00 14.22 N ATOM 520 CA LYS A 33 -6.056 -8.778 -5.457 1.00 14.00 C ATOM 521 C LYS A 33 -7.352 -8.589 -4.735 1.00 12.37 C ATOM 522 O LYS A 33 -8.049 -9.543 -4.505 1.00 12.17 O ATOM 523 CB LYS A 33 -4.902 -8.600 -4.448 1.00 18.62 C ATOM 524 CG LYS A 33 -3.486 -9.029 -4.949 1.00 24.00 C ATOM 525 CD LYS A 33 -3.400 -10.597 -5.007 1.00 27.61 C ATOM 526 CE LYS A 33 -1.966 -11.128 -4.977 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.090 -12.616 -5.031 1.00 30.06 N ATOM 0 H LYS A 33 -5.167 -7.157 -6.341 1.00 14.22 H new ATOM 0 HA LYS A 33 -6.066 -9.780 -5.885 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.860 -7.551 -4.155 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.138 -9.173 -3.551 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.295 -8.608 -5.936 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.719 -8.637 -4.281 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.952 -11.015 -4.165 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.890 -10.947 -5.915 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.390 -10.751 -5.822 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.449 -10.810 -4.072 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.142 -13.044 -5.014 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.635 -12.949 -4.210 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.579 -12.892 -5.907 1.00 30.06 H new ATOM 541 N GLU A 34 -7.702 -7.344 -4.249 1.00 10.11 N ATOM 542 CA GLU A 34 -8.770 -7.170 -3.269 1.00 10.07 C ATOM 543 C GLU A 34 -10.010 -6.508 -3.790 1.00 9.32 C ATOM 544 O GLU A 34 -11.023 -6.321 -3.051 1.00 11.61 O ATOM 545 CB GLU A 34 -8.200 -6.334 -2.028 1.00 14.77 C ATOM 546 CG GLU A 34 -7.113 -6.992 -1.270 1.00 18.75 C ATOM 547 CD GLU A 34 -7.542 -8.202 -0.503 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.173 -8.041 0.603 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.221 -9.357 -0.925 1.00 25.19 O ATOM 0 H GLU A 34 -7.249 -6.476 -4.534 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.080 -8.174 -2.979 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.836 -5.374 -2.394 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.022 -6.124 -1.344 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.323 -7.278 -1.965 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.682 -6.271 -0.576 1.00 18.75 H new ATOM 556 N GLY A 35 -9.944 -6.085 -5.101 1.00 7.22 N ATOM 557 CA GLY A 35 -10.991 -5.327 -5.820 1.00 6.29 C ATOM 558 C GLY A 35 -11.176 -3.930 -5.290 1.00 6.93 C ATOM 559 O GLY A 35 -12.270 -3.413 -5.432 1.00 7.41 O ATOM 0 H GLY A 35 -9.131 -6.276 -5.687 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.733 -5.277 -6.878 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.936 -5.865 -5.747 1.00 6.29 H new ATOM 563 N ILE A 36 -10.122 -3.244 -4.695 1.00 5.86 N ATOM 564 CA ILE A 36 -10.216 -1.954 -4.065 1.00 6.07 C ATOM 565 C ILE A 36 -9.493 -0.897 -4.882 1.00 6.36 C ATOM 566 O ILE A 36 -8.290 -1.014 -5.081 1.00 6.18 O ATOM 567 CB ILE A 36 -9.675 -2.012 -2.610 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.368 -3.105 -1.777 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.847 -0.655 -1.958 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.578 -3.402 -0.531 1.00 9.49 C ATOM 0 H ILE A 36 -9.177 -3.626 -4.666 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.268 -1.672 -4.019 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.617 -2.270 -2.650 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.374 -2.782 -1.508 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.473 -4.012 -2.372 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.468 -0.692 -0.936 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.292 0.094 -2.524 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.904 -0.389 -1.944 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.084 -4.177 0.045 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.581 -3.747 -0.806 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.496 -2.498 0.072 1.00 9.49 H new ATOM 582 N PRO A 37 -10.115 0.104 -5.537 1.00 8.65 N ATOM 583 CA PRO A 37 -9.440 1.076 -6.366 1.00 9.18 C ATOM 584 C PRO A 37 -8.282 1.873 -5.677 1.00 9.85 C ATOM 585 O PRO A 37 -8.413 2.017 -4.460 1.00 8.51 O ATOM 586 CB PRO A 37 -10.556 1.966 -6.956 1.00 11.42 C ATOM 587 CG PRO A 37 -11.673 0.953 -7.126 1.00 9.27 C ATOM 588 CD PRO A 37 -11.539 0.077 -5.880 1.00 8.33 C ATOM 0 HA PRO A 37 -8.882 0.564 -7.150 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.834 2.778 -6.284 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.264 2.421 -7.903 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.650 1.434 -7.177 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -11.555 0.373 -8.041 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.148 0.462 -5.062 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -11.877 -0.941 -6.077 1.00 8.33 H new ATOM 596 N PRO A 38 -7.190 2.312 -6.279 1.00 8.71 N ATOM 597 CA PRO A 38 -6.197 3.262 -5.768 1.00 9.08 C ATOM 598 C PRO A 38 -6.699 4.376 -4.788 1.00 9.28 C ATOM 599 O PRO A 38 -6.034 4.657 -3.751 1.00 6.50 O ATOM 600 CB PRO A 38 -5.350 3.629 -7.075 1.00 10.31 C ATOM 601 CG PRO A 38 -5.405 2.436 -7.955 1.00 10.81 C ATOM 602 CD PRO A 38 -6.658 1.673 -7.555 1.00 12.00 C ATOM 0 HA PRO A 38 -5.536 2.849 -5.006 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.768 4.502 -7.577 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.320 3.873 -6.815 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.445 2.728 -9.004 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.516 1.818 -7.829 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.405 1.718 -8.348 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.431 0.620 -7.391 1.00 12.00 H new ATOM 610 N ASP A 39 -7.793 5.012 -5.173 1.00 11.20 N ATOM 611 CA ASP A 39 -8.377 6.055 -4.382 1.00 14.96 C ATOM 612 C ASP A 39 -9.377 5.616 -3.278 1.00 13.99 C ATOM 613 O ASP A 39 -9.948 6.478 -2.600 1.00 13.75 O ATOM 614 CB ASP A 39 -8.988 7.085 -5.376 1.00 24.16 C ATOM 615 CG ASP A 39 -7.921 7.778 -6.241 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.113 8.518 -5.690 1.00 35.55 O ATOM 617 OD2 ASP A 39 -7.909 7.528 -7.493 1.00 34.22 O ATOM 0 H ASP A 39 -8.291 4.813 -6.041 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.584 6.494 -3.777 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.703 6.578 -6.024 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.543 7.839 -4.817 1.00 24.16 H new ATOM 622 N GLN A 40 -9.660 4.285 -3.115 1.00 11.60 N ATOM 623 CA GLN A 40 -10.401 3.762 -1.996 1.00 10.76 C ATOM 624 C GLN A 40 -9.446 3.043 -1.076 1.00 8.01 C ATOM 625 O GLN A 40 -9.945 2.319 -0.176 1.00 8.96 O ATOM 626 CB GLN A 40 -11.460 2.810 -2.524 1.00 11.14 C ATOM 627 CG GLN A 40 -12.618 3.487 -3.310 1.00 14.85 C ATOM 628 CD GLN A 40 -13.635 2.581 -4.014 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.752 2.553 -5.277 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.436 1.839 -3.275 1.00 18.16 N ATOM 0 H GLN A 40 -9.364 3.569 -3.778 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.888 4.563 -1.439 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.979 2.079 -3.174 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.884 2.260 -1.684 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.164 4.126 -2.616 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.175 4.139 -4.062 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.351 1.853 -2.259 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.141 1.251 -3.720 1.00 18.16 H new ATOM 639 N GLN A 41 -8.146 3.274 -1.199 1.00 6.52 N ATOM 640 CA GLN A 41 -7.244 2.647 -0.275 1.00 3.87 C ATOM 641 C GLN A 41 -6.271 3.600 0.319 1.00 4.79 C ATOM 642 O GLN A 41 -5.461 4.237 -0.343 1.00 6.34 O ATOM 643 CB GLN A 41 -6.545 1.384 -0.859 1.00 4.20 C ATOM 644 CG GLN A 41 -5.830 1.672 -2.227 1.00 3.20 C ATOM 645 CD GLN A 41 -5.279 0.376 -2.864 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.258 -0.110 -2.327 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.826 -0.145 -3.957 1.00 7.13 N ATOM 0 H GLN A 41 -7.715 3.870 -1.906 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.872 2.294 0.543 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.813 1.013 -0.141 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -7.284 0.595 -0.998 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.533 2.145 -2.913 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -5.014 2.377 -2.070 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.659 0.282 -4.364 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.413 -0.972 -4.389 1.00 7.13 H new ATOM 656 N ARG A 42 -6.357 3.700 1.674 1.00 5.73 N ATOM 657 CA ARG A 42 -5.287 4.259 2.445 1.00 6.97 C ATOM 658 C ARG A 42 -4.244 3.164 2.819 1.00 7.15 C ATOM 659 O ARG A 42 -4.579 2.062 3.165 1.00 7.33 O ATOM 660 CB ARG A 42 -5.812 4.979 3.726 1.00 13.23 C ATOM 661 CG ARG A 42 -6.630 6.227 3.399 1.00 21.27 C ATOM 662 CD ARG A 42 -7.139 6.885 4.577 1.00 26.14 C ATOM 663 NE ARG A 42 -7.849 8.131 4.099 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.125 8.460 4.457 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.946 7.635 5.080 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.588 9.672 4.078 1.00 36.39 N ATOM 0 H ARG A 42 -7.162 3.395 2.222 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.796 5.009 1.825 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.425 4.287 4.303 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.967 5.257 4.356 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.010 6.926 2.837 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.464 5.951 2.754 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.823 6.233 5.121 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.329 7.138 5.261 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.347 8.761 3.474 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.637 6.693 5.320 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.889 7.940 5.321 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.990 10.303 3.545 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.536 9.956 4.325 1.00 36.39 H new ATOM 680 N LEU A 43 -3.020 3.567 2.784 1.00 4.65 N ATOM 681 CA LEU A 43 -1.923 2.677 3.155 1.00 3.51 C ATOM 682 C LEU A 43 -1.191 3.285 4.358 1.00 5.56 C ATOM 683 O LEU A 43 -0.697 4.427 4.335 1.00 4.19 O ATOM 684 CB LEU A 43 -0.781 2.402 2.011 1.00 3.74 C ATOM 685 CG LEU A 43 -1.256 1.806 0.649 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.012 1.524 -0.221 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.034 0.469 0.842 1.00 6.41 C ATOM 0 H LEU A 43 -2.732 4.505 2.505 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.406 1.719 3.346 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.275 3.346 1.807 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.038 1.726 2.433 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.926 2.520 0.170 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.291 1.106 -1.181 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.555 2.455 -0.386 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.658 0.814 0.296 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.347 0.087 -0.130 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.387 -0.261 1.328 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.912 0.646 1.463 1.00 6.41 H new ATOM 699 N ILE A 44 -1.107 2.565 5.539 1.00 4.58 N ATOM 700 CA ILE A 44 -0.500 3.081 6.780 1.00 5.55 C ATOM 701 C ILE A 44 0.752 2.330 7.058 1.00 5.46 C ATOM 702 O ILE A 44 0.805 1.132 7.287 1.00 6.04 O ATOM 703 CB ILE A 44 -1.405 3.026 8.006 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.779 3.797 7.719 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.769 3.546 9.266 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.612 5.290 7.229 1.00 13.90 C ATOM 0 H ILE A 44 -1.465 1.614 5.631 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.307 4.139 6.602 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.599 1.968 8.184 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.340 3.243 6.966 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.378 3.793 8.629 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.479 3.471 10.090 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.118 2.955 9.497 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.484 4.589 9.126 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.595 5.730 7.061 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.082 5.865 7.989 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.043 5.306 6.299 1.00 13.90 H new ATOM 718 N PHE A 45 1.940 3.038 7.032 1.00 6.75 N ATOM 719 CA PHE A 45 3.290 2.499 7.362 1.00 4.70 C ATOM 720 C PHE A 45 3.810 3.156 8.631 1.00 6.34 C ATOM 721 O PHE A 45 4.219 4.317 8.580 1.00 5.45 O ATOM 722 CB PHE A 45 4.294 2.745 6.201 1.00 5.51 C ATOM 723 CG PHE A 45 5.523 1.861 6.396 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.562 0.438 6.395 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.747 2.528 6.667 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.696 -0.298 6.753 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.842 1.812 7.048 1.00 6.64 C ATOM 728 CZ PHE A 45 7.847 0.413 7.098 1.00 6.84 C ATOM 0 H PHE A 45 1.970 4.024 6.772 1.00 6.75 H new ATOM 0 HA PHE A 45 3.197 1.424 7.513 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.821 2.523 5.244 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.588 3.794 6.176 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.672 -0.100 6.103 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.810 3.602 6.571 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.682 -1.378 6.762 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.741 2.344 7.322 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.739 -0.115 7.403 1.00 6.84 H new ATOM 738 N ALA A 46 3.845 2.430 9.741 1.00 6.53 N ATOM 739 CA ALA A 46 4.324 2.961 11.009 1.00 7.15 C ATOM 740 C ALA A 46 3.672 4.271 11.394 1.00 9.00 C ATOM 741 O ALA A 46 4.329 5.320 11.676 1.00 11.15 O ATOM 742 CB ALA A 46 5.907 3.029 10.968 1.00 8.99 C ATOM 0 H ALA A 46 3.542 1.457 9.787 1.00 6.53 H new ATOM 0 HA ALA A 46 4.027 2.283 11.809 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.279 3.425 11.913 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.310 2.029 10.811 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.222 3.680 10.152 1.00 8.99 H new ATOM 748 N GLY A 47 2.318 4.333 11.413 1.00 9.35 N ATOM 749 CA GLY A 47 1.612 5.604 11.766 1.00 11.68 C ATOM 750 C GLY A 47 1.344 6.569 10.598 1.00 11.14 C ATOM 751 O GLY A 47 0.495 7.509 10.765 1.00 13.93 O ATOM 0 H GLY A 47 1.703 3.549 11.197 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.658 5.351 12.229 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.202 6.128 12.517 1.00 11.68 H new ATOM 755 N LYS A 48 1.941 6.380 9.455 1.00 10.47 N ATOM 756 CA LYS A 48 1.941 7.376 8.386 1.00 8.82 C ATOM 757 C LYS A 48 1.252 6.985 7.124 1.00 7.68 C ATOM 758 O LYS A 48 1.404 5.799 6.681 1.00 6.47 O ATOM 759 CB LYS A 48 3.420 7.738 8.094 1.00 9.74 C ATOM 760 CG LYS A 48 3.694 8.917 7.134 1.00 14.14 C ATOM 761 CD LYS A 48 5.155 9.251 6.857 1.00 16.32 C ATOM 762 CE LYS A 48 5.716 10.066 7.976 1.00 20.04 C ATOM 763 NZ LYS A 48 7.149 10.475 7.827 1.00 23.92 N ATOM 0 H LYS A 48 2.450 5.527 9.223 1.00 10.47 H new ATOM 0 HA LYS A 48 1.356 8.222 8.747 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.905 7.960 9.045 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.908 6.853 7.686 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.209 8.700 6.182 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.213 9.806 7.542 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.731 8.333 6.742 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.239 9.800 5.919 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.110 10.966 8.085 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.614 9.499 8.901 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.438 11.035 8.655 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.747 9.627 7.757 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.259 11.048 6.966 1.00 23.92 H new ATOM 777 N GLN A 49 0.484 7.900 6.550 1.00 8.89 N ATOM 778 CA GLN A 49 -0.386 7.655 5.390 1.00 7.18 C ATOM 779 C GLN A 49 0.458 7.938 4.151 1.00 8.23 C ATOM 780 O GLN A 49 1.104 8.961 3.965 1.00 9.70 O ATOM 781 CB GLN A 49 -1.694 8.535 5.422 1.00 11.67 C ATOM 782 CG GLN A 49 -2.645 8.295 4.272 1.00 15.82 C ATOM 783 CD GLN A 49 -3.799 9.277 4.303 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.680 9.236 5.198 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.722 10.328 3.510 1.00 20.67 N ATOM 0 H GLN A 49 0.442 8.864 6.882 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.743 6.625 5.393 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.221 8.345 6.357 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.408 9.587 5.426 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.109 8.389 3.327 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.029 7.276 4.321 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.009 10.366 2.782 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.376 11.103 3.625 1.00 20.67 H new ATOM 794 N LEU A 50 0.602 6.968 3.227 1.00 6.51 N ATOM 795 CA LEU A 50 1.495 7.065 2.100 1.00 7.41 C ATOM 796 C LEU A 50 0.843 7.954 1.010 1.00 8.27 C ATOM 797 O LEU A 50 -0.355 8.011 0.887 1.00 8.34 O ATOM 798 CB LEU A 50 1.990 5.704 1.552 1.00 7.13 C ATOM 799 CG LEU A 50 2.640 4.725 2.619 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.996 3.390 2.038 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.836 5.393 3.332 1.00 9.11 C ATOM 0 H LEU A 50 0.085 6.090 3.261 1.00 6.51 H new ATOM 0 HA LEU A 50 2.412 7.539 2.450 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.148 5.194 1.085 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.723 5.894 0.768 1.00 7.13 H new ATOM 0 HG LEU A 50 1.880 4.525 3.374 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.436 2.762 2.812 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.097 2.911 1.650 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.714 3.525 1.229 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.261 4.699 4.057 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.595 5.660 2.597 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.497 6.292 3.846 1.00 9.11 H new ATOM 813 N GLU A 51 1.629 8.572 0.100 1.00 9.43 N ATOM 814 CA GLU A 51 1.081 9.351 -1.084 1.00 11.90 C ATOM 815 C GLU A 51 1.439 8.715 -2.406 1.00 11.49 C ATOM 816 O GLU A 51 2.513 8.102 -2.509 1.00 9.88 O ATOM 817 CB GLU A 51 1.580 10.829 -0.969 1.00 16.56 C ATOM 818 CG GLU A 51 0.881 11.861 -1.905 1.00 26.06 C ATOM 819 CD GLU A 51 1.498 13.223 -1.698 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.423 13.648 -0.519 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.866 13.919 -2.641 1.00 32.13 O ATOM 0 H GLU A 51 2.648 8.559 0.144 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.009 9.338 -1.057 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.449 11.157 0.062 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.650 10.847 -1.176 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.988 11.555 -2.946 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.187 11.897 -1.692 1.00 26.06 H new ATOM 828 N ASP A 52 0.455 8.771 -3.339 1.00 12.71 N ATOM 829 CA ASP A 52 0.421 7.846 -4.478 1.00 16.56 C ATOM 830 C ASP A 52 1.622 7.882 -5.472 1.00 15.83 C ATOM 831 O ASP A 52 2.195 6.878 -5.816 1.00 17.21 O ATOM 832 CB ASP A 52 -0.852 8.081 -5.308 1.00 21.05 C ATOM 833 CG ASP A 52 -2.153 7.798 -4.490 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.045 7.354 -3.325 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.289 8.015 -5.034 1.00 25.82 O ATOM 0 H ASP A 52 -0.313 9.442 -3.318 1.00 12.71 H new ATOM 0 HA ASP A 52 0.463 6.871 -3.993 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.866 9.111 -5.664 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.832 7.439 -6.189 1.00 21.05 H new ATOM 840 N GLY A 53 2.022 9.130 -5.874 1.00 15.00 N ATOM 841 CA GLY A 53 3.058 9.337 -6.847 1.00 11.77 C ATOM 842 C GLY A 53 4.503 9.353 -6.292 1.00 11.10 C ATOM 843 O GLY A 53 5.457 9.335 -7.033 1.00 11.25 O ATOM 0 H GLY A 53 1.615 9.993 -5.513 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.986 8.553 -7.601 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.872 10.284 -7.354 1.00 11.77 H new ATOM 847 N ARG A 54 4.604 9.381 -4.982 1.00 8.53 N ATOM 848 CA ARG A 54 5.883 9.042 -4.295 1.00 9.05 C ATOM 849 C ARG A 54 6.285 7.621 -4.288 1.00 8.96 C ATOM 850 O ARG A 54 5.565 6.719 -4.780 1.00 11.60 O ATOM 851 CB ARG A 54 5.844 9.631 -2.795 1.00 7.97 C ATOM 852 CG ARG A 54 5.696 11.215 -2.604 1.00 9.62 C ATOM 853 CD ARG A 54 6.958 11.909 -3.031 1.00 12.20 C ATOM 854 NE ARG A 54 6.760 13.315 -2.509 1.00 18.23 N ATOM 855 CZ ARG A 54 7.425 14.396 -2.949 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.589 14.311 -3.585 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.897 15.583 -2.644 1.00 23.38 N ATOM 0 H ARG A 54 3.839 9.629 -4.355 1.00 8.53 H new ATOM 0 HA ARG A 54 6.659 9.512 -4.899 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.015 9.154 -2.272 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.759 9.320 -2.292 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.854 11.582 -3.191 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.481 11.444 -1.560 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.843 11.439 -2.602 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.082 11.893 -4.114 1.00 12.20 H new ATOM 0 HE ARG A 54 6.071 13.452 -1.769 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.011 13.398 -3.756 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.060 15.158 -3.902 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.033 15.633 -2.104 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.357 16.440 -2.951 1.00 23.38 H new ATOM 871 N THR A 55 7.574 7.328 -3.873 1.00 9.05 N ATOM 872 CA THR A 55 8.238 6.010 -3.969 1.00 9.03 C ATOM 873 C THR A 55 8.367 5.351 -2.676 1.00 8.15 C ATOM 874 O THR A 55 8.141 5.932 -1.608 1.00 5.91 O ATOM 875 CB THR A 55 9.530 6.022 -4.719 1.00 11.15 C ATOM 876 OG1 THR A 55 10.547 6.895 -4.128 1.00 11.95 O ATOM 877 CG2 THR A 55 9.433 6.444 -6.169 1.00 11.71 C ATOM 0 H THR A 55 8.177 8.036 -3.455 1.00 9.05 H new ATOM 0 HA THR A 55 7.560 5.409 -4.575 1.00 9.03 H new ATOM 0 HB THR A 55 9.814 4.972 -4.655 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.247 7.827 -4.178 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.424 6.419 -6.622 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.772 5.761 -6.703 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.033 7.456 -6.227 1.00 11.71 H new ATOM 885 N LEU A 56 8.596 4.006 -2.691 1.00 6.91 N ATOM 886 CA LEU A 56 8.742 3.289 -1.405 1.00 8.29 C ATOM 887 C LEU A 56 10.019 3.751 -0.573 1.00 8.05 C ATOM 888 O LEU A 56 9.935 3.883 0.624 1.00 10.17 O ATOM 889 CB LEU A 56 8.928 1.763 -1.468 1.00 6.60 C ATOM 890 CG LEU A 56 7.691 0.970 -1.799 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.009 1.255 -3.127 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.018 -0.573 -1.633 1.00 8.64 C ATOM 0 H LEU A 56 8.679 3.431 -3.529 1.00 6.91 H new ATOM 0 HA LEU A 56 7.783 3.542 -0.954 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.692 1.538 -2.212 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.310 1.421 -0.506 1.00 6.60 H new ATOM 0 HG LEU A 56 6.939 1.306 -1.085 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.134 0.613 -3.232 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.699 2.299 -3.160 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.704 1.057 -3.943 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.131 -1.160 -1.870 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.827 -0.848 -2.310 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.322 -0.772 -0.605 1.00 8.64 H new ATOM 904 N SER A 57 11.028 4.054 -1.330 1.00 8.92 N ATOM 905 CA SER A 57 12.266 4.638 -0.761 1.00 9.00 C ATOM 906 C SER A 57 12.055 6.002 -0.100 1.00 9.44 C ATOM 907 O SER A 57 12.722 6.338 0.894 1.00 10.91 O ATOM 908 CB SER A 57 13.319 4.741 -1.905 1.00 10.32 C ATOM 909 OG SER A 57 12.997 5.505 -3.052 1.00 13.59 O ATOM 0 H SER A 57 11.047 3.919 -2.341 1.00 8.92 H new ATOM 0 HA SER A 57 12.612 3.982 0.038 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.233 5.153 -1.478 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.550 3.728 -2.235 1.00 10.32 H new ATOM 0 HG SER A 57 12.056 5.775 -3.012 1.00 13.59 H new ATOM 915 N ASP A 58 11.109 6.869 -0.619 1.00 9.11 N ATOM 916 CA ASP A 58 10.788 8.195 -0.087 1.00 7.91 C ATOM 917 C ASP A 58 10.179 8.075 1.349 1.00 9.12 C ATOM 918 O ASP A 58 10.305 9.018 2.146 1.00 8.61 O ATOM 919 CB ASP A 58 9.690 8.840 -0.952 1.00 8.41 C ATOM 920 CG ASP A 58 10.209 9.292 -2.215 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.427 9.680 -2.273 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.562 9.173 -3.269 1.00 11.70 O ATOM 0 H ASP A 58 10.551 6.631 -1.439 1.00 9.11 H new ATOM 0 HA ASP A 58 11.707 8.781 -0.079 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.891 8.119 -1.123 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.251 9.682 -0.416 1.00 8.41 H new ATOM 927 N TYR A 59 9.708 6.921 1.752 1.00 7.97 N ATOM 928 CA TYR A 59 9.262 6.594 3.110 1.00 8.45 C ATOM 929 C TYR A 59 10.025 5.519 3.744 1.00 10.98 C ATOM 930 O TYR A 59 9.700 5.098 4.838 1.00 12.95 O ATOM 931 CB TYR A 59 7.829 6.073 3.066 1.00 7.94 C ATOM 932 CG TYR A 59 6.917 7.211 2.550 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.352 8.167 3.356 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.534 7.171 1.194 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.413 9.064 2.891 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.620 8.090 0.709 1.00 6.52 C ATOM 937 CZ TYR A 59 4.986 8.959 1.549 1.00 6.76 C ATOM 938 OH TYR A 59 4.105 9.906 1.015 1.00 7.63 O ATOM 0 H TYR A 59 9.615 6.130 1.115 1.00 7.97 H new ATOM 0 HA TYR A 59 9.385 7.518 3.675 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.760 5.204 2.411 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.511 5.751 4.058 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.653 8.219 4.392 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.953 6.425 0.535 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.013 9.830 3.539 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.405 8.120 -0.349 1.00 6.52 H new ATOM 0 HH TYR A 59 4.241 9.970 0.047 1.00 7.63 H new ATOM 948 N ASN A 60 11.188 5.173 3.149 1.00 12.38 N ATOM 949 CA ASN A 60 12.089 4.140 3.593 1.00 13.94 C ATOM 950 C ASN A 60 11.478 2.831 3.921 1.00 14.16 C ATOM 951 O ASN A 60 11.702 2.213 4.963 1.00 14.26 O ATOM 952 CB ASN A 60 13.010 4.654 4.734 1.00 19.23 C ATOM 953 CG ASN A 60 13.743 5.924 4.278 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.483 7.012 4.771 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.668 5.769 3.291 1.00 24.09 N ATOM 0 H ASN A 60 11.520 5.642 2.307 1.00 12.38 H new ATOM 0 HA ASN A 60 12.693 3.917 2.714 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.418 4.865 5.625 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.732 3.884 5.006 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.175 6.580 2.935 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.854 4.842 2.908 1.00 24.09 H new ATOM 962 N ILE A 61 10.761 2.301 2.924 1.00 11.08 N ATOM 963 CA ILE A 61 10.116 1.061 2.985 1.00 11.78 C ATOM 964 C ILE A 61 11.027 0.008 2.416 1.00 13.74 C ATOM 965 O ILE A 61 11.529 0.233 1.296 1.00 14.60 O ATOM 966 CB ILE A 61 8.724 1.077 2.392 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.861 2.157 3.091 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.166 -0.398 2.610 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.509 2.303 2.324 1.00 11.42 C ATOM 0 H ILE A 61 10.632 2.775 2.030 1.00 11.08 H new ATOM 0 HA ILE A 61 9.928 0.809 4.029 1.00 11.78 H new ATOM 0 HB ILE A 61 8.711 1.336 1.333 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.677 1.878 4.129 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.390 3.110 3.106 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.156 -0.469 2.205 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.813 -1.111 2.099 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.146 -0.626 3.676 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.895 3.062 2.810 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.705 2.600 1.294 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.981 1.349 2.332 1.00 11.42 H new ATOM 981 N GLN A 62 11.272 -1.114 3.144 1.00 13.97 N ATOM 982 CA GLN A 62 12.454 -1.999 2.883 1.00 15.52 C ATOM 983 C GLN A 62 11.878 -3.341 2.630 1.00 13.94 C ATOM 984 O GLN A 62 10.675 -3.483 2.750 1.00 12.15 O ATOM 985 CB GLN A 62 13.332 -2.022 4.156 1.00 19.53 C ATOM 986 CG GLN A 62 14.187 -0.757 4.189 1.00 26.38 C ATOM 987 CD GLN A 62 14.671 -0.457 5.597 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.856 -0.739 5.984 1.00 33.23 O ATOM 989 NE2 GLN A 62 13.732 0.065 6.412 1.00 32.71 N ATOM 0 H GLN A 62 10.677 -1.430 3.910 1.00 13.97 H new ATOM 0 HA GLN A 62 13.070 -1.665 2.048 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.705 -2.077 5.046 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.968 -2.907 4.160 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.043 -0.876 3.525 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.608 0.086 3.813 1.00 26.38 H new ATOM 0 HE21 GLN A 62 12.801 0.271 6.051 1.00 32.71 H new ATOM 0 HE22 GLN A 62 13.953 0.253 7.390 1.00 32.71 H new ATOM 998 N LYS A 63 12.720 -4.398 2.454 1.00 11.73 N ATOM 999 CA LYS A 63 12.335 -5.766 2.214 1.00 11.97 C ATOM 1000 C LYS A 63 11.646 -6.351 3.430 1.00 10.41 C ATOM 1001 O LYS A 63 12.033 -6.122 4.547 1.00 9.59 O ATOM 1002 CB LYS A 63 13.439 -6.677 1.773 1.00 13.73 C ATOM 1003 CG LYS A 63 14.615 -6.925 2.715 1.00 16.98 C ATOM 1004 CD LYS A 63 15.618 -8.049 2.247 1.00 20.19 C ATOM 1005 CE LYS A 63 16.290 -7.849 0.880 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.337 -8.932 0.703 1.00 25.97 N ATOM 0 H LYS A 63 13.733 -4.283 2.482 1.00 11.73 H new ATOM 0 HA LYS A 63 11.648 -5.709 1.370 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.994 -7.644 1.540 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.842 -6.279 0.842 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.167 -5.993 2.835 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.225 -7.193 3.697 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.400 -8.142 3.000 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.081 -8.997 2.227 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.550 -7.902 0.081 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.750 -6.863 0.823 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.805 -8.815 -0.218 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.044 -8.859 1.462 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.881 -9.866 0.743 1.00 25.97 H new ATOM 1020 N GLU A 64 10.563 -7.153 3.178 1.00 10.04 N ATOM 1021 CA GLU A 64 9.678 -7.861 4.090 1.00 10.94 C ATOM 1022 C GLU A 64 8.798 -6.987 4.989 1.00 9.74 C ATOM 1023 O GLU A 64 8.312 -7.391 6.049 1.00 9.42 O ATOM 1024 CB GLU A 64 10.562 -8.841 4.916 1.00 18.31 C ATOM 1025 CG GLU A 64 11.533 -9.744 4.073 1.00 24.16 C ATOM 1026 CD GLU A 64 12.324 -10.678 4.969 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.259 -10.584 6.224 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.024 -11.548 4.396 1.00 31.72 O ATOM 0 H GLU A 64 10.279 -7.321 2.213 1.00 10.04 H new ATOM 0 HA GLU A 64 8.938 -8.387 3.487 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.155 -8.261 5.624 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.909 -9.487 5.502 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.959 -10.326 3.352 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.217 -9.115 3.503 1.00 24.16 H new ATOM 1035 N SER A 65 8.668 -5.684 4.633 1.00 6.85 N ATOM 1036 CA SER A 65 7.801 -4.706 5.350 1.00 6.90 C ATOM 1037 C SER A 65 6.304 -5.001 5.522 1.00 4.72 C ATOM 1038 O SER A 65 5.524 -5.262 4.625 1.00 3.91 O ATOM 1039 CB SER A 65 7.876 -3.339 4.774 1.00 7.28 C ATOM 1040 OG SER A 65 9.177 -2.786 4.743 1.00 10.56 O ATOM 0 H SER A 65 9.162 -5.278 3.838 1.00 6.85 H new ATOM 0 HA SER A 65 8.249 -4.800 6.339 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.481 -3.364 3.758 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.228 -2.679 5.351 1.00 7.28 H new ATOM 0 HG SER A 65 9.706 -3.233 4.050 1.00 10.56 H new ATOM 1046 N THR A 66 5.771 -4.824 6.736 1.00 4.48 N ATOM 1047 CA THR A 66 4.323 -4.958 6.971 1.00 3.80 C ATOM 1048 C THR A 66 3.731 -3.584 6.778 1.00 4.60 C ATOM 1049 O THR A 66 4.081 -2.620 7.445 1.00 5.33 O ATOM 1050 CB THR A 66 3.893 -5.593 8.258 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.253 -6.958 8.327 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.363 -5.518 8.399 1.00 3.40 C ATOM 0 H THR A 66 6.313 -4.589 7.567 1.00 4.48 H new ATOM 0 HA THR A 66 3.942 -5.684 6.253 1.00 3.80 H new ATOM 0 HB THR A 66 4.396 -5.046 9.055 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.955 -7.332 9.183 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.061 -5.982 9.338 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.048 -4.475 8.392 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.895 -6.044 7.567 1.00 3.40 H new ATOM 1060 N LEU A 67 2.752 -3.530 5.904 1.00 4.17 N ATOM 1061 CA LEU A 67 2.004 -2.259 5.578 1.00 3.85 C ATOM 1062 C LEU A 67 0.577 -2.517 5.827 1.00 3.80 C ATOM 1063 O LEU A 67 0.080 -3.588 5.522 1.00 5.54 O ATOM 1064 CB LEU A 67 2.102 -1.856 4.105 1.00 7.18 C ATOM 1065 CG LEU A 67 3.363 -1.169 3.591 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.633 -1.986 3.653 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.126 -0.629 2.189 1.00 11.66 C ATOM 0 H LEU A 67 2.425 -4.343 5.381 1.00 4.17 H new ATOM 0 HA LEU A 67 2.437 -1.465 6.187 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.957 -2.758 3.510 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.262 -1.196 3.892 1.00 7.18 H new ATOM 0 HG LEU A 67 3.546 -0.352 4.289 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.463 -1.398 3.262 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.838 -2.261 4.687 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.514 -2.889 3.054 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.031 -0.140 1.830 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.868 -1.451 1.521 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.308 0.092 2.210 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.162 -1.583 6.367 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.570 -1.770 6.650 1.00 4.17 C ATOM 1081 C HIS A 68 -2.400 -1.209 5.463 1.00 5.32 C ATOM 1082 O HIS A 68 -2.163 -0.121 4.964 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.945 -1.051 7.990 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.080 -1.431 9.222 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.214 -0.935 9.370 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.264 -2.364 10.204 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.794 -1.571 10.428 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.069 -2.473 10.968 1.00 16.30 N ATOM 0 H HIS A 68 0.194 -0.663 6.626 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.792 -2.831 6.766 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.872 0.026 7.836 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.988 -1.271 8.219 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.651 -0.220 8.788 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -2.170 -2.927 10.373 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.796 -1.385 10.786 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.386 -2.025 5.007 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.280 -1.669 3.904 1.00 3.97 C ATOM 1098 C LEU A 69 -5.623 -1.304 4.542 1.00 5.07 C ATOM 1099 O LEU A 69 -6.269 -2.173 5.182 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.485 -2.972 2.996 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.602 -2.828 1.956 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.462 -1.593 1.029 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.635 -4.093 1.066 1.00 9.96 C ATOM 0 H LEU A 69 -3.573 -2.946 5.403 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.886 -0.851 3.301 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.550 -3.198 2.483 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.708 -3.822 3.641 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.521 -2.695 2.526 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.294 -1.570 0.325 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.470 -0.684 1.630 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.523 -1.656 0.479 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.428 -3.996 0.324 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.677 -4.207 0.560 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.824 -4.969 1.686 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.958 0.001 4.458 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.101 0.581 5.163 1.00 6.26 C ATOM 1117 C VAL A 70 -8.063 1.168 4.194 1.00 9.22 C ATOM 1118 O VAL A 70 -7.626 1.998 3.338 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.599 1.700 6.084 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.757 2.574 6.698 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.723 1.116 7.221 1.00 8.54 C ATOM 0 H VAL A 70 -5.438 0.675 3.897 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.597 -0.202 5.737 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.002 2.362 5.456 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.330 3.346 7.339 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.324 3.043 5.894 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.419 1.939 7.287 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.376 1.924 7.864 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.312 0.412 7.809 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.864 0.601 6.791 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.349 0.761 4.227 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.341 1.108 3.188 1.00 16.06 C ATOM 1133 C LEU A 71 -11.024 2.484 3.279 1.00 18.09 C ATOM 1134 O LEU A 71 -11.375 2.919 4.355 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.431 0.063 3.051 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.002 -1.182 2.232 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -9.966 -2.070 2.934 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -12.275 -1.964 1.866 1.00 19.57 C ATOM 0 H LEU A 71 -9.729 0.182 4.976 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.698 1.147 2.309 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.742 -0.257 4.045 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.300 0.518 2.576 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.487 -0.841 1.334 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.720 -2.918 2.294 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -9.064 -1.491 3.131 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -10.377 -2.433 3.876 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -12.005 -2.848 1.288 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.789 -2.269 2.777 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -12.934 -1.330 1.273 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.228 3.184 2.156 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.634 4.615 2.219 1.00 25.83 C ATOM 1152 C ARG A 72 -12.927 4.968 1.518 1.00 27.74 C ATOM 1153 O ARG A 72 -13.037 4.788 0.293 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.496 5.373 1.528 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.605 6.944 1.506 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.448 7.544 0.710 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.576 9.033 0.705 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.063 9.766 -0.315 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.412 9.161 -1.271 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.176 11.084 -0.314 1.00 35.02 N ATOM 0 H ARG A 72 -11.125 2.807 1.214 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.810 4.870 3.264 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.560 5.103 2.018 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.429 5.022 0.498 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.555 7.243 1.062 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.593 7.331 2.525 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.496 7.250 1.152 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.457 7.163 -0.311 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.053 9.502 1.475 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.294 8.148 -1.246 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.022 9.701 -2.043 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.651 11.555 0.456 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.788 11.630 -1.084 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.905 5.511 2.225 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.082 6.139 1.624 1.00 30.76 C ATOM 1176 C LEU A 73 -14.830 7.488 1.027 1.00 32.18 C ATOM 1177 O LEU A 73 -13.885 8.125 1.366 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.249 6.264 2.615 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.665 4.929 3.347 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.517 5.199 4.596 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.370 4.101 2.312 1.00 29.11 C ATOM 0 H LEU A 73 -13.909 5.531 3.245 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.344 5.457 0.815 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.984 7.004 3.370 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.117 6.650 2.081 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.798 4.393 3.734 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.781 4.253 5.068 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.950 5.809 5.299 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.426 5.727 4.309 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.687 3.157 2.755 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.243 4.641 1.947 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.693 3.903 1.481 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.647 7.944 0.041 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.389 9.195 -0.683 1.00 35.33 C ATOM 1195 C ARG A 74 -15.344 10.398 0.299 1.00 36.22 C ATOM 1196 O ARG A 74 -14.377 11.129 0.406 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.369 9.469 -1.856 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.740 10.458 -2.843 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.422 10.659 -4.089 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.544 11.628 -4.931 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.673 11.325 -5.895 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.601 10.138 -6.445 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.820 12.310 -6.201 1.00 41.93 N ATOM 0 H ARG A 74 -16.489 7.455 -0.263 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.411 9.071 -1.148 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.609 8.536 -2.366 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.306 9.872 -1.472 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.653 11.424 -2.345 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -14.727 10.120 -3.062 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.562 9.712 -4.610 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.413 11.081 -3.923 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.647 12.620 -4.719 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.229 9.395 -6.139 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.917 9.957 -7.179 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.872 13.202 -5.708 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.117 12.169 -6.927 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.448 10.581 1.063 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.507 11.610 2.086 1.00 36.07 C ATOM 1219 C GLY A 75 -15.720 11.316 3.322 1.00 36.16 C ATOM 1220 O GLY A 75 -15.622 12.149 4.268 1.00 36.26 O ATOM 0 H GLY A 75 -17.298 10.023 0.978 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.149 12.547 1.659 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.549 11.765 2.365 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.156 10.093 3.502 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.437 9.715 4.788 1.00 36.19 C ATOM 1226 C GLY A 76 -12.995 9.488 4.638 1.00 36.20 C ATOM 1227 O GLY A 76 -12.529 8.387 5.078 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.176 10.366 4.229 1.00 0.00 O ATOM 0 H GLY A 76 -15.174 9.353 2.800 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.593 10.506 5.522 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.894 8.811 5.192 1.00 36.19 H new TER 1232 GLY A 76