USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 302 hydrogens (3 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 25 LYS NZ :NH3+ -169:sc= 0.24 (180deg=0) USER MOD Set 1.2: A 28 GLN : amide:sc= -1.03 X(o=-0.79,f=-0.76) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 5 GLN : amide:sc= -0.933 X(o=-0.93,f=-0.93) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.421 USER MOD Single : A 17 GLN : amide:sc= -0.457 X(o=-0.46,f=0) USER MOD Single : A 26 GLN : amide:sc= 0.827 K(o=0.83,f=-0.83) USER MOD Single : A 29 MET CE :methyl 174:sc= 0 (180deg=-0.0247) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 173:sc= 0.713 (180deg=0.655) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -3.141 -14.830 -2.289 1.00 0.00 C HETATM 2 O ACE A 0 -2.149 -15.329 -1.763 1.00 0.00 O HETATM 3 CH3 ACE A 0 -4.315 -15.708 -2.705 1.00 0.00 C HETATM 0 H1 ACE A 0 -5.213 -15.390 -2.175 1.00 0.00 H new HETATM 0 H2 ACE A 0 -4.476 -15.616 -3.779 1.00 0.00 H new HETATM 0 H3 ACE A 0 -4.097 -16.747 -2.459 1.00 0.00 H new ATOM 7 N TYR A 1 -3.264 -13.520 -2.531 1.00 0.00 N ATOM 8 CA TYR A 1 -2.246 -12.534 -2.203 1.00 0.00 C ATOM 9 C TYR A 1 -2.926 -11.186 -1.966 1.00 0.00 C ATOM 10 O TYR A 1 -3.440 -10.587 -2.908 1.00 0.00 O ATOM 11 CB TYR A 1 -1.219 -12.450 -3.341 1.00 0.00 C ATOM 12 CG TYR A 1 -0.111 -11.439 -3.104 1.00 0.00 C ATOM 13 CD1 TYR A 1 1.015 -11.795 -2.341 1.00 0.00 C ATOM 14 CD2 TYR A 1 -0.209 -10.140 -3.639 1.00 0.00 C ATOM 15 CE1 TYR A 1 2.033 -10.855 -2.101 1.00 0.00 C ATOM 16 CE2 TYR A 1 0.806 -9.198 -3.394 1.00 0.00 C ATOM 17 CZ TYR A 1 1.924 -9.553 -2.619 1.00 0.00 C ATOM 18 OH TYR A 1 2.897 -8.629 -2.369 1.00 0.00 O ATOM 0 H TYR A 1 -4.092 -13.115 -2.969 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.715 -12.823 -1.296 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.773 -13.434 -3.487 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -1.737 -12.195 -4.265 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.098 -12.794 -1.938 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.065 -9.867 -4.238 1.00 0.00 H new ATOM 0 HE1 TYR A 1 2.899 -11.134 -1.519 1.00 0.00 H new ATOM 0 HE2 TYR A 1 0.727 -8.201 -3.802 1.00 0.00 H new ATOM 0 HH TYR A 1 2.663 -7.782 -2.803 1.00 0.00 H new ATOM 28 N LEU A 2 -2.910 -10.717 -0.710 1.00 0.00 N ATOM 29 CA LEU A 2 -3.362 -9.398 -0.291 1.00 0.00 C ATOM 30 C LEU A 2 -4.783 -9.078 -0.759 1.00 0.00 C ATOM 31 O LEU A 2 -4.976 -8.417 -1.778 1.00 0.00 O ATOM 32 CB LEU A 2 -2.355 -8.323 -0.728 1.00 0.00 C ATOM 33 CG LEU A 2 -1.199 -8.181 0.272 1.00 0.00 C ATOM 34 CD1 LEU A 2 -0.398 -9.471 0.477 1.00 0.00 C ATOM 35 CD2 LEU A 2 -0.254 -7.072 -0.203 1.00 0.00 C ATOM 0 H LEU A 2 -2.565 -11.277 0.070 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.408 -9.402 0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -1.956 -8.577 -1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.867 -7.366 -0.830 1.00 0.00 H new ATOM 0 HG LEU A 2 -1.648 -7.936 1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.401 -9.293 1.196 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.058 -10.253 0.854 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.033 -9.787 -0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.569 -6.967 0.504 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.142 -7.328 -1.186 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.800 -6.131 -0.266 1.00 0.00 H new ATOM 47 N SER A 3 -5.777 -9.507 0.028 1.00 0.00 N ATOM 48 CA SER A 3 -7.151 -9.062 -0.173 1.00 0.00 C ATOM 49 C SER A 3 -7.189 -7.584 0.185 1.00 0.00 C ATOM 50 O SER A 3 -6.408 -7.139 1.022 1.00 0.00 O ATOM 51 CB SER A 3 -8.146 -9.882 0.655 1.00 0.00 C ATOM 52 OG SER A 3 -8.092 -9.529 2.019 1.00 0.00 O ATOM 0 H SER A 3 -5.652 -10.157 0.804 1.00 0.00 H new ATOM 0 HA SER A 3 -7.455 -9.211 -1.209 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.156 -9.723 0.276 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.927 -10.944 0.543 1.00 0.00 H new ATOM 0 HG SER A 3 -8.739 -10.067 2.522 1.00 0.00 H new ATOM 58 N GLU A 4 -8.070 -6.815 -0.453 1.00 0.00 N ATOM 59 CA GLU A 4 -8.120 -5.373 -0.269 1.00 0.00 C ATOM 60 C GLU A 4 -8.349 -5.001 1.202 1.00 0.00 C ATOM 61 O GLU A 4 -7.979 -3.909 1.623 1.00 0.00 O ATOM 62 CB GLU A 4 -9.196 -4.769 -1.180 1.00 0.00 C ATOM 63 CG GLU A 4 -9.019 -5.127 -2.665 1.00 0.00 C ATOM 64 CD GLU A 4 -7.738 -4.549 -3.262 1.00 0.00 C ATOM 65 OE1 GLU A 4 -7.788 -3.480 -3.869 1.00 0.00 O ATOM 66 OE2 GLU A 4 -6.606 -5.289 -3.086 1.00 0.00 O ATOM 0 H GLU A 4 -8.764 -7.175 -1.108 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.154 -4.953 -0.551 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.176 -5.111 -0.847 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.184 -3.684 -1.073 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.009 -6.211 -2.774 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.876 -4.758 -3.228 1.00 0.00 H new ATOM 74 N GLN A 5 -8.965 -5.899 1.977 1.00 0.00 N ATOM 75 CA GLN A 5 -9.190 -5.731 3.401 1.00 0.00 C ATOM 76 C GLN A 5 -7.952 -6.091 4.239 1.00 0.00 C ATOM 77 O GLN A 5 -7.542 -5.298 5.086 1.00 0.00 O ATOM 78 CB GLN A 5 -10.435 -6.530 3.773 1.00 0.00 C ATOM 79 CG GLN A 5 -11.685 -5.733 3.383 1.00 0.00 C ATOM 80 CD GLN A 5 -11.849 -5.516 1.875 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.220 -6.443 1.158 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.577 -4.305 1.374 1.00 0.00 N ATOM 0 H GLN A 5 -9.327 -6.781 1.615 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.363 -4.680 3.632 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.429 -7.493 3.262 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.441 -6.738 4.843 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.565 -6.252 3.761 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.651 -4.762 3.877 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.271 -3.554 1.993 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.676 -4.133 0.373 1.00 0.00 H new ATOM 91 N ASP A 6 -7.349 -7.271 4.023 1.00 0.00 N ATOM 92 CA ASP A 6 -6.120 -7.673 4.722 1.00 0.00 C ATOM 93 C ASP A 6 -4.980 -6.692 4.458 1.00 0.00 C ATOM 94 O ASP A 6 -4.180 -6.389 5.337 1.00 0.00 O ATOM 95 CB ASP A 6 -5.682 -9.082 4.301 1.00 0.00 C ATOM 96 CG ASP A 6 -5.184 -9.895 5.491 1.00 0.00 C ATOM 97 OD1 ASP A 6 -5.852 -10.842 5.901 1.00 0.00 O ATOM 98 OD2 ASP A 6 -3.996 -9.495 6.028 1.00 0.00 O ATOM 0 H ASP A 6 -7.697 -7.968 3.364 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.346 -7.670 5.788 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.519 -9.599 3.832 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.892 -9.010 3.553 1.00 0.00 H new ATOM 104 N PHE A 7 -4.950 -6.200 3.221 1.00 0.00 N ATOM 105 CA PHE A 7 -4.127 -5.109 2.741 1.00 0.00 C ATOM 106 C PHE A 7 -4.245 -3.970 3.725 1.00 0.00 C ATOM 107 O PHE A 7 -3.238 -3.585 4.286 1.00 0.00 O ATOM 108 CB PHE A 7 -4.604 -4.716 1.338 1.00 0.00 C ATOM 109 CG PHE A 7 -4.016 -3.474 0.696 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.474 -2.184 1.037 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.065 -3.624 -0.326 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.053 -1.071 0.292 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.674 -2.518 -1.096 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.189 -1.247 -0.800 1.00 0.00 C ATOM 0 H PHE A 7 -5.542 -6.583 2.484 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.077 -5.391 2.666 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.408 -5.557 0.673 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.686 -4.588 1.379 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.148 -2.053 1.871 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.633 -4.594 -0.520 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.393 -0.081 0.559 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.979 -2.645 -1.913 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.920 -0.401 -1.415 1.00 0.00 H new ATOM 124 N VAL A 8 -5.450 -3.466 3.995 1.00 0.00 N ATOM 125 CA VAL A 8 -5.611 -2.336 4.896 1.00 0.00 C ATOM 126 C VAL A 8 -5.084 -2.666 6.292 1.00 0.00 C ATOM 127 O VAL A 8 -4.572 -1.774 6.967 1.00 0.00 O ATOM 128 CB VAL A 8 -7.078 -1.889 4.907 1.00 0.00 C ATOM 129 CG1 VAL A 8 -7.441 -1.030 6.126 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.337 -1.157 3.594 1.00 0.00 C ATOM 0 H VAL A 8 -6.321 -3.823 3.603 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.013 -1.499 4.537 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.722 -2.764 4.993 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.492 -0.748 6.072 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.265 -1.600 7.038 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.824 -0.131 6.135 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.374 -0.822 3.563 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.674 -0.295 3.521 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.148 -1.831 2.758 1.00 0.00 H new ATOM 140 N SER A 9 -5.168 -3.934 6.716 1.00 0.00 N ATOM 141 CA SER A 9 -4.649 -4.320 8.024 1.00 0.00 C ATOM 142 C SER A 9 -3.118 -4.198 8.054 1.00 0.00 C ATOM 143 O SER A 9 -2.557 -3.656 9.003 1.00 0.00 O ATOM 144 CB SER A 9 -5.120 -5.733 8.394 1.00 0.00 C ATOM 145 OG SER A 9 -4.834 -6.000 9.751 1.00 0.00 O ATOM 0 H SER A 9 -5.584 -4.695 6.179 1.00 0.00 H new ATOM 0 HA SER A 9 -5.044 -3.638 8.776 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.191 -5.826 8.215 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.625 -6.468 7.759 1.00 0.00 H new ATOM 0 HG SER A 9 -5.139 -6.903 9.978 1.00 0.00 H new ATOM 151 N VAL A 10 -2.453 -4.699 7.008 1.00 0.00 N ATOM 152 CA VAL A 10 -1.000 -4.723 6.866 1.00 0.00 C ATOM 153 C VAL A 10 -0.440 -3.338 6.502 1.00 0.00 C ATOM 154 O VAL A 10 0.674 -2.994 6.898 1.00 0.00 O ATOM 155 CB VAL A 10 -0.637 -5.788 5.812 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.844 -5.749 5.417 1.00 0.00 C ATOM 157 CG2 VAL A 10 -0.964 -7.193 6.339 1.00 0.00 C ATOM 0 H VAL A 10 -2.933 -5.114 6.209 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.542 -4.985 7.820 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.232 -5.560 4.928 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.042 -6.520 4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.084 -4.771 4.999 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.460 -5.928 6.298 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.703 -7.935 5.584 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.393 -7.383 7.248 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.029 -7.260 6.560 1.00 0.00 H new ATOM 167 N PHE A 11 -1.194 -2.552 5.727 1.00 0.00 N ATOM 168 CA PHE A 11 -0.787 -1.271 5.179 1.00 0.00 C ATOM 169 C PHE A 11 -0.997 -0.201 6.240 1.00 0.00 C ATOM 170 O PHE A 11 -0.173 0.703 6.375 1.00 0.00 O ATOM 171 CB PHE A 11 -1.555 -0.997 3.870 1.00 0.00 C ATOM 172 CG PHE A 11 -0.932 -1.682 2.657 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.705 -3.073 2.661 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.547 -0.930 1.528 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.126 -3.709 1.555 1.00 0.00 C ATOM 176 CE2 PHE A 11 0.051 -1.567 0.424 1.00 0.00 C ATOM 177 CZ PHE A 11 0.231 -2.962 0.426 1.00 0.00 C ATOM 0 H PHE A 11 -2.144 -2.810 5.458 1.00 0.00 H new ATOM 0 HA PHE A 11 0.271 -1.269 4.918 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.585 -1.336 3.982 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.590 0.078 3.695 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.981 -3.656 3.527 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.711 0.137 1.510 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.045 -4.775 1.573 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.372 -0.983 -0.426 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.644 -3.456 -0.441 1.00 0.00 H new ATOM 187 N GLY A 12 -2.089 -0.324 7.000 1.00 0.00 N ATOM 188 CA GLY A 12 -2.437 0.589 8.067 1.00 0.00 C ATOM 189 C GLY A 12 -3.135 1.821 7.502 1.00 0.00 C ATOM 190 O GLY A 12 -3.187 2.845 8.180 1.00 0.00 O ATOM 0 H GLY A 12 -2.763 -1.080 6.880 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.089 0.090 8.784 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.539 0.887 8.607 1.00 0.00 H new ATOM 194 N ILE A 13 -3.652 1.736 6.266 1.00 0.00 N ATOM 195 CA ILE A 13 -4.322 2.845 5.609 1.00 0.00 C ATOM 196 C ILE A 13 -5.349 2.242 4.674 1.00 0.00 C ATOM 197 O ILE A 13 -5.085 1.196 4.091 1.00 0.00 O ATOM 198 CB ILE A 13 -3.352 3.758 4.835 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.436 3.009 3.848 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.521 4.622 5.796 1.00 0.00 C ATOM 201 CD1 ILE A 13 -1.780 3.969 2.855 1.00 0.00 C ATOM 0 H ILE A 13 -3.611 0.888 5.701 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.786 3.485 6.360 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.984 4.404 4.226 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.665 2.472 4.401 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.017 2.263 3.305 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.845 5.256 5.223 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.187 5.246 6.392 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -1.941 3.977 6.456 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.141 3.407 2.174 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.552 4.486 2.285 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.179 4.699 3.397 1.00 0.00 H new ATOM 213 N THR A 14 -6.510 2.893 4.548 1.00 0.00 N ATOM 214 CA THR A 14 -7.621 2.381 3.765 1.00 0.00 C ATOM 215 C THR A 14 -7.333 2.319 2.278 1.00 0.00 C ATOM 216 O THR A 14 -6.446 2.991 1.766 1.00 0.00 O ATOM 217 CB THR A 14 -8.944 3.125 4.083 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.590 3.600 2.926 1.00 0.00 O ATOM 219 CG2 THR A 14 -8.792 4.382 4.945 1.00 0.00 C ATOM 0 H THR A 14 -6.698 3.792 4.991 1.00 0.00 H new ATOM 0 HA THR A 14 -7.754 1.345 4.075 1.00 0.00 H new ATOM 0 HB THR A 14 -9.505 2.354 4.611 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.418 4.059 3.179 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.772 4.830 5.111 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.348 4.114 5.904 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.148 5.098 4.434 1.00 0.00 H new ATOM 227 N ARG A 15 -8.128 1.481 1.612 1.00 0.00 N ATOM 228 CA ARG A 15 -8.220 1.365 0.177 1.00 0.00 C ATOM 229 C ARG A 15 -8.500 2.733 -0.445 1.00 0.00 C ATOM 230 O ARG A 15 -7.918 3.088 -1.468 1.00 0.00 O ATOM 231 CB ARG A 15 -9.372 0.390 -0.115 1.00 0.00 C ATOM 232 CG ARG A 15 -9.070 -0.436 -1.350 1.00 0.00 C ATOM 233 CD ARG A 15 -10.345 -1.089 -1.884 1.00 0.00 C ATOM 234 NE ARG A 15 -10.029 -1.843 -3.098 1.00 0.00 N ATOM 235 CZ ARG A 15 -10.883 -2.177 -4.079 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.187 -1.877 -3.996 1.00 0.00 N ATOM 237 NH2 ARG A 15 -10.414 -2.823 -5.155 1.00 0.00 N ATOM 0 H ARG A 15 -8.753 0.836 2.095 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.287 0.999 -0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.525 -0.268 0.741 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.298 0.946 -0.260 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.630 0.198 -2.120 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.334 -1.204 -1.110 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.771 -1.752 -1.131 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.095 -0.328 -2.099 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.061 -2.146 -3.210 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.546 -1.386 -3.177 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.820 -2.139 -4.752 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.422 -3.053 -5.220 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.048 -3.084 -5.910 1.00 0.00 H new ATOM 251 N GLY A 16 -9.388 3.496 0.204 1.00 0.00 N ATOM 252 CA GLY A 16 -9.767 4.833 -0.219 1.00 0.00 C ATOM 253 C GLY A 16 -8.583 5.790 -0.116 1.00 0.00 C ATOM 254 O GLY A 16 -8.233 6.447 -1.095 1.00 0.00 O ATOM 0 H GLY A 16 -9.866 3.189 1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.129 4.805 -1.247 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.588 5.196 0.399 1.00 0.00 H new ATOM 258 N GLN A 17 -7.959 5.861 1.067 1.00 0.00 N ATOM 259 CA GLN A 17 -6.823 6.741 1.304 1.00 0.00 C ATOM 260 C GLN A 17 -5.642 6.361 0.410 1.00 0.00 C ATOM 261 O GLN A 17 -4.962 7.238 -0.115 1.00 0.00 O ATOM 262 CB GLN A 17 -6.447 6.697 2.787 1.00 0.00 C ATOM 263 CG GLN A 17 -5.267 7.624 3.109 1.00 0.00 C ATOM 264 CD GLN A 17 -5.083 7.803 4.613 1.00 0.00 C ATOM 265 OE1 GLN A 17 -4.943 8.924 5.096 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.087 6.700 5.362 1.00 0.00 N ATOM 0 H GLN A 17 -8.232 5.309 1.880 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.099 7.764 1.047 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.309 6.986 3.388 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.192 5.675 3.066 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.354 7.214 2.677 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.431 8.596 2.644 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.206 5.787 4.924 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.971 6.770 6.373 1.00 0.00 H new ATOM 275 N PHE A 18 -5.411 5.060 0.219 1.00 0.00 N ATOM 276 CA PHE A 18 -4.345 4.548 -0.620 1.00 0.00 C ATOM 277 C PHE A 18 -4.547 5.018 -2.059 1.00 0.00 C ATOM 278 O PHE A 18 -3.619 5.543 -2.666 1.00 0.00 O ATOM 279 CB PHE A 18 -4.320 3.020 -0.522 1.00 0.00 C ATOM 280 CG PHE A 18 -3.239 2.372 -1.357 1.00 0.00 C ATOM 281 CD1 PHE A 18 -3.491 2.033 -2.700 1.00 0.00 C ATOM 282 CD2 PHE A 18 -1.979 2.110 -0.791 1.00 0.00 C ATOM 283 CE1 PHE A 18 -2.474 1.459 -3.482 1.00 0.00 C ATOM 284 CE2 PHE A 18 -0.970 1.519 -1.567 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.214 1.201 -2.914 1.00 0.00 C ATOM 0 H PHE A 18 -5.973 4.328 0.653 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.382 4.929 -0.281 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.181 2.734 0.521 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.289 2.630 -0.833 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.465 2.214 -3.129 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.788 2.364 0.241 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.660 1.216 -4.518 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.006 1.308 -1.129 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.433 0.758 -3.514 1.00 0.00 H new ATOM 295 N ALA A 19 -5.763 4.855 -2.597 1.00 0.00 N ATOM 296 CA ALA A 19 -6.081 5.295 -3.948 1.00 0.00 C ATOM 297 C ALA A 19 -6.002 6.820 -4.101 1.00 0.00 C ATOM 298 O ALA A 19 -5.842 7.304 -5.220 1.00 0.00 O ATOM 299 CB ALA A 19 -7.478 4.791 -4.321 1.00 0.00 C ATOM 0 H ALA A 19 -6.543 4.417 -2.107 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.337 4.875 -4.625 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.724 5.116 -5.332 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.496 3.702 -4.276 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.210 5.195 -3.621 1.00 0.00 H new ATOM 305 N ALA A 20 -6.061 7.574 -2.993 1.00 0.00 N ATOM 306 CA ALA A 20 -5.903 9.022 -2.987 1.00 0.00 C ATOM 307 C ALA A 20 -4.425 9.422 -2.925 1.00 0.00 C ATOM 308 O ALA A 20 -4.043 10.430 -3.516 1.00 0.00 O ATOM 309 CB ALA A 20 -6.688 9.626 -1.817 1.00 0.00 C ATOM 0 H ALA A 20 -6.223 7.181 -2.066 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.304 9.418 -3.920 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.566 10.709 -1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.745 9.380 -1.922 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.312 9.219 -0.878 1.00 0.00 H new ATOM 315 N LEU A 21 -3.597 8.644 -2.212 1.00 0.00 N ATOM 316 CA LEU A 21 -2.169 8.907 -2.060 1.00 0.00 C ATOM 317 C LEU A 21 -1.474 8.884 -3.431 1.00 0.00 C ATOM 318 O LEU A 21 -1.949 8.194 -4.331 1.00 0.00 O ATOM 319 CB LEU A 21 -1.544 7.849 -1.133 1.00 0.00 C ATOM 320 CG LEU A 21 -1.728 8.153 0.361 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.262 6.957 1.195 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.932 9.389 0.797 1.00 0.00 C ATOM 0 H LEU A 21 -3.910 7.806 -1.721 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.035 9.895 -1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.986 6.878 -1.354 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.479 7.771 -1.351 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.788 8.348 0.522 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.395 7.178 2.254 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.850 6.078 0.931 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.209 6.762 0.994 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.091 9.568 1.860 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.129 9.222 0.612 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.268 10.257 0.229 1.00 0.00 H new ATOM 334 N PRO A 22 -0.354 9.611 -3.610 1.00 0.00 N ATOM 335 CA PRO A 22 0.411 9.609 -4.851 1.00 0.00 C ATOM 336 C PRO A 22 0.773 8.199 -5.315 1.00 0.00 C ATOM 337 O PRO A 22 1.070 7.339 -4.489 1.00 0.00 O ATOM 338 CB PRO A 22 1.690 10.391 -4.551 1.00 0.00 C ATOM 339 CG PRO A 22 1.281 11.337 -3.429 1.00 0.00 C ATOM 340 CD PRO A 22 0.254 10.519 -2.645 1.00 0.00 C ATOM 0 HA PRO A 22 -0.181 10.051 -5.653 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.500 9.730 -4.242 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.040 10.937 -5.427 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.132 11.618 -2.808 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.850 12.260 -3.817 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.731 9.966 -1.835 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.496 11.166 -2.191 1.00 0.00 H new ATOM 348 N GLY A 23 0.787 7.982 -6.636 1.00 0.00 N ATOM 349 CA GLY A 23 1.151 6.711 -7.249 1.00 0.00 C ATOM 350 C GLY A 23 2.506 6.190 -6.766 1.00 0.00 C ATOM 351 O GLY A 23 2.694 4.980 -6.651 1.00 0.00 O ATOM 0 H GLY A 23 0.540 8.701 -7.316 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.382 5.971 -7.027 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.177 6.829 -8.332 1.00 0.00 H new ATOM 355 N TRP A 24 3.447 7.093 -6.461 1.00 0.00 N ATOM 356 CA TRP A 24 4.722 6.697 -5.894 1.00 0.00 C ATOM 357 C TRP A 24 4.540 6.152 -4.487 1.00 0.00 C ATOM 358 O TRP A 24 5.068 5.091 -4.182 1.00 0.00 O ATOM 359 CB TRP A 24 5.745 7.844 -5.952 1.00 0.00 C ATOM 360 CG TRP A 24 5.688 8.831 -4.827 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.096 10.045 -4.839 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.224 8.662 -3.482 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.181 10.619 -3.585 1.00 0.00 N ATOM 364 CE2 TRP A 24 5.856 9.798 -2.704 1.00 0.00 C ATOM 365 CE3 TRP A 24 6.900 7.615 -2.818 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.158 9.895 -1.339 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.281 7.743 -1.472 1.00 0.00 C ATOM 368 CH2 TRP A 24 6.910 8.877 -0.729 1.00 0.00 C ATOM 0 H TRP A 24 3.340 8.098 -6.601 1.00 0.00 H new ATOM 0 HA TRP A 24 5.130 5.890 -6.502 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.745 7.411 -5.979 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.605 8.383 -6.889 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.627 10.499 -5.699 1.00 0.00 H new ATOM 0 HE1 TRP A 24 4.795 11.531 -3.342 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.127 6.704 -3.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.817 10.742 -0.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.864 6.963 -1.004 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.202 8.965 0.307 1.00 0.00 H new ATOM 379 N LYS A 25 3.843 6.876 -3.608 1.00 0.00 N ATOM 380 CA LYS A 25 3.676 6.433 -2.237 1.00 0.00 C ATOM 381 C LYS A 25 2.915 5.095 -2.261 1.00 0.00 C ATOM 382 O LYS A 25 3.171 4.224 -1.436 1.00 0.00 O ATOM 383 CB LYS A 25 3.018 7.543 -1.403 1.00 0.00 C ATOM 384 CG LYS A 25 2.356 7.062 -0.109 1.00 0.00 C ATOM 385 CD LYS A 25 3.371 6.482 0.893 1.00 0.00 C ATOM 386 CE LYS A 25 4.239 7.564 1.546 1.00 0.00 C ATOM 387 NZ LYS A 25 5.326 6.979 2.353 1.00 0.00 N ATOM 0 H LYS A 25 3.391 7.764 -3.826 1.00 0.00 H new ATOM 0 HA LYS A 25 4.630 6.246 -1.743 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.774 8.288 -1.154 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.267 8.043 -2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.827 7.894 0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.611 6.303 -0.347 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.837 5.933 1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.014 5.766 0.380 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.664 8.205 0.773 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.617 8.197 2.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.774 7.724 2.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.937 6.247 2.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.035 6.553 1.723 1.00 0.00 H new ATOM 401 N GLN A 26 2.012 4.913 -3.238 1.00 0.00 N ATOM 402 CA GLN A 26 1.275 3.665 -3.415 1.00 0.00 C ATOM 403 C GLN A 26 2.235 2.510 -3.699 1.00 0.00 C ATOM 404 O GLN A 26 2.224 1.504 -2.988 1.00 0.00 O ATOM 405 CB GLN A 26 0.260 3.771 -4.562 1.00 0.00 C ATOM 406 CG GLN A 26 -0.964 4.612 -4.202 1.00 0.00 C ATOM 407 CD GLN A 26 -2.002 4.607 -5.325 1.00 0.00 C ATOM 408 OE1 GLN A 26 -2.130 3.629 -6.060 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.752 5.699 -5.464 1.00 0.00 N ATOM 0 H GLN A 26 1.777 5.631 -3.924 1.00 0.00 H new ATOM 0 HA GLN A 26 0.736 3.473 -2.487 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.749 4.206 -5.433 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.065 2.770 -4.846 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.415 4.226 -3.288 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.654 5.637 -3.997 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.619 6.492 -4.837 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.459 5.742 -6.198 1.00 0.00 H new ATOM 418 N LEU A 27 3.051 2.648 -4.750 1.00 0.00 N ATOM 419 CA LEU A 27 3.969 1.597 -5.170 1.00 0.00 C ATOM 420 C LEU A 27 5.022 1.338 -4.090 1.00 0.00 C ATOM 421 O LEU A 27 5.346 0.188 -3.806 1.00 0.00 O ATOM 422 CB LEU A 27 4.523 1.940 -6.567 1.00 0.00 C ATOM 423 CG LEU A 27 5.815 2.767 -6.647 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.093 1.929 -6.488 1.00 0.00 C ATOM 425 CD2 LEU A 27 5.880 3.460 -8.014 1.00 0.00 C ATOM 0 H LEU A 27 3.090 3.488 -5.327 1.00 0.00 H new ATOM 0 HA LEU A 27 3.454 0.642 -5.278 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.693 1.003 -7.098 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.747 2.479 -7.111 1.00 0.00 H new ATOM 0 HG LEU A 27 5.778 3.477 -5.821 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.965 2.579 -6.555 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.084 1.433 -5.518 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.137 1.180 -7.278 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.794 4.050 -8.080 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.875 2.708 -8.803 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.017 4.115 -8.131 1.00 0.00 H new ATOM 437 N GLN A 28 5.510 2.408 -3.455 1.00 0.00 N ATOM 438 CA GLN A 28 6.434 2.369 -2.332 1.00 0.00 C ATOM 439 C GLN A 28 5.864 1.484 -1.222 1.00 0.00 C ATOM 440 O GLN A 28 6.551 0.582 -0.755 1.00 0.00 O ATOM 441 CB GLN A 28 6.722 3.802 -1.853 1.00 0.00 C ATOM 442 CG GLN A 28 7.796 3.896 -0.752 1.00 0.00 C ATOM 443 CD GLN A 28 7.250 4.471 0.557 1.00 0.00 C ATOM 444 OE1 GLN A 28 7.751 5.461 1.084 1.00 0.00 O ATOM 445 NE2 GLN A 28 6.205 3.846 1.089 1.00 0.00 N ATOM 0 H GLN A 28 5.259 3.359 -3.724 1.00 0.00 H new ATOM 0 HA GLN A 28 7.383 1.929 -2.639 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.039 4.402 -2.706 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.797 4.242 -1.481 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.207 2.904 -0.565 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.618 4.520 -1.104 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.812 3.026 0.627 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.796 4.186 1.959 1.00 0.00 H new ATOM 454 N MET A 29 4.612 1.724 -0.808 1.00 0.00 N ATOM 455 CA MET A 29 3.958 0.944 0.231 1.00 0.00 C ATOM 456 C MET A 29 3.815 -0.522 -0.171 1.00 0.00 C ATOM 457 O MET A 29 4.100 -1.390 0.648 1.00 0.00 O ATOM 458 CB MET A 29 2.602 1.567 0.569 1.00 0.00 C ATOM 459 CG MET A 29 2.782 2.892 1.314 1.00 0.00 C ATOM 460 SD MET A 29 3.167 2.749 3.079 1.00 0.00 S ATOM 461 CE MET A 29 1.495 2.608 3.757 1.00 0.00 C ATOM 0 H MET A 29 4.030 2.469 -1.191 1.00 0.00 H new ATOM 0 HA MET A 29 4.583 0.964 1.124 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.035 1.734 -0.347 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.022 0.876 1.181 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.580 3.455 0.830 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.869 3.477 1.205 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.552 2.405 4.826 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.956 3.541 3.593 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.969 1.793 3.261 1.00 0.00 H new ATOM 471 N LYS A 30 3.406 -0.810 -1.413 1.00 0.00 N ATOM 472 CA LYS A 30 3.326 -2.184 -1.902 1.00 0.00 C ATOM 473 C LYS A 30 4.667 -2.907 -1.739 1.00 0.00 C ATOM 474 O LYS A 30 4.709 -3.985 -1.147 1.00 0.00 O ATOM 475 CB LYS A 30 2.834 -2.222 -3.354 1.00 0.00 C ATOM 476 CG LYS A 30 1.316 -2.033 -3.428 1.00 0.00 C ATOM 477 CD LYS A 30 0.855 -1.985 -4.888 1.00 0.00 C ATOM 478 CE LYS A 30 -0.672 -2.080 -4.983 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.137 -1.944 -6.375 1.00 0.00 N ATOM 0 H LYS A 30 3.126 -0.106 -2.095 1.00 0.00 H new ATOM 0 HA LYS A 30 2.594 -2.717 -1.295 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.329 -1.440 -3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.107 -3.174 -3.809 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.816 -2.850 -2.909 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.033 -1.111 -2.920 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.195 -1.059 -5.351 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.310 -2.805 -5.444 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.004 -3.037 -4.580 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.125 -1.301 -4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.174 -2.013 -6.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.841 -1.021 -6.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.724 -2.702 -6.955 1.00 0.00 H new ATOM 493 N LYS A 31 5.759 -2.312 -2.236 1.00 0.00 N ATOM 494 CA LYS A 31 7.094 -2.872 -2.103 1.00 0.00 C ATOM 495 C LYS A 31 7.483 -3.062 -0.635 1.00 0.00 C ATOM 496 O LYS A 31 7.962 -4.130 -0.268 1.00 0.00 O ATOM 497 CB LYS A 31 8.114 -1.982 -2.823 1.00 0.00 C ATOM 498 CG LYS A 31 7.870 -1.988 -4.336 1.00 0.00 C ATOM 499 CD LYS A 31 8.931 -1.196 -5.112 1.00 0.00 C ATOM 500 CE LYS A 31 10.310 -1.867 -5.082 1.00 0.00 C ATOM 501 NZ LYS A 31 11.270 -1.165 -5.951 1.00 0.00 N ATOM 0 H LYS A 31 5.733 -1.427 -2.742 1.00 0.00 H new ATOM 0 HA LYS A 31 7.093 -3.857 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.046 -0.963 -2.443 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.124 -2.334 -2.612 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.858 -3.018 -4.694 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.886 -1.567 -4.543 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.609 -1.083 -6.147 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.010 -0.194 -4.691 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.687 -1.882 -4.059 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.218 -2.905 -5.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.192 -1.644 -5.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.921 -1.173 -6.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.375 -0.182 -5.629 1.00 0.00 H new ATOM 515 N GLU A 32 7.289 -2.037 0.199 1.00 0.00 N ATOM 516 CA GLU A 32 7.740 -2.036 1.582 1.00 0.00 C ATOM 517 C GLU A 32 6.999 -3.089 2.400 1.00 0.00 C ATOM 518 O GLU A 32 7.644 -3.928 3.018 1.00 0.00 O ATOM 519 CB GLU A 32 7.552 -0.632 2.182 1.00 0.00 C ATOM 520 CG GLU A 32 8.690 0.320 1.794 1.00 0.00 C ATOM 521 CD GLU A 32 10.045 -0.135 2.331 1.00 0.00 C ATOM 522 OE1 GLU A 32 10.944 -0.413 1.541 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.158 -0.206 3.689 1.00 0.00 O ATOM 0 H GLU A 32 6.809 -1.179 -0.075 1.00 0.00 H new ATOM 0 HA GLU A 32 8.799 -2.292 1.610 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.602 -0.218 1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.497 -0.707 3.268 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.741 0.396 0.708 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.469 1.318 2.173 1.00 0.00 H new ATOM 531 N LYS A 33 5.661 -3.072 2.395 1.00 0.00 N ATOM 532 CA LYS A 33 4.854 -4.093 3.058 1.00 0.00 C ATOM 533 C LYS A 33 5.181 -5.485 2.509 1.00 0.00 C ATOM 534 O LYS A 33 5.117 -6.463 3.250 1.00 0.00 O ATOM 535 CB LYS A 33 3.361 -3.760 2.923 1.00 0.00 C ATOM 536 CG LYS A 33 2.866 -2.779 3.998 1.00 0.00 C ATOM 537 CD LYS A 33 3.707 -1.501 4.135 1.00 0.00 C ATOM 538 CE LYS A 33 3.031 -0.446 5.017 1.00 0.00 C ATOM 539 NZ LYS A 33 2.695 -0.952 6.361 1.00 0.00 N ATOM 0 H LYS A 33 5.111 -2.349 1.931 1.00 0.00 H new ATOM 0 HA LYS A 33 5.097 -4.101 4.120 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.177 -3.333 1.937 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.782 -4.681 2.985 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.838 -2.499 3.769 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.850 -3.292 4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.680 -1.753 4.557 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.888 -1.081 3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.690 0.417 5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.121 -0.099 4.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.350 -0.168 6.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.955 -1.678 6.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.543 -1.367 6.798 1.00 0.00 H new ATOM 553 N GLY A 34 5.562 -5.564 1.227 1.00 0.00 N ATOM 554 CA GLY A 34 6.117 -6.750 0.600 1.00 0.00 C ATOM 555 C GLY A 34 7.405 -7.189 1.303 1.00 0.00 C ATOM 556 O GLY A 34 7.369 -8.032 2.197 1.00 0.00 O ATOM 0 H GLY A 34 5.486 -4.774 0.586 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.387 -7.559 0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.323 -6.548 -0.451 1.00 0.00 H new ATOM 560 N LEU A 35 8.548 -6.663 0.848 1.00 0.00 N ATOM 561 CA LEU A 35 9.884 -7.093 1.248 1.00 0.00 C ATOM 562 C LEU A 35 10.448 -6.268 2.415 1.00 0.00 C ATOM 563 O LEU A 35 11.628 -5.920 2.413 1.00 0.00 O ATOM 564 CB LEU A 35 10.815 -7.081 0.024 1.00 0.00 C ATOM 565 CG LEU A 35 10.926 -5.688 -0.622 1.00 0.00 C ATOM 566 CD1 LEU A 35 12.394 -5.321 -0.871 1.00 0.00 C ATOM 567 CD2 LEU A 35 10.171 -5.644 -1.957 1.00 0.00 C ATOM 0 H LEU A 35 8.564 -5.902 0.169 1.00 0.00 H new ATOM 0 HA LEU A 35 9.815 -8.113 1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.807 -7.419 0.324 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.446 -7.792 -0.715 1.00 0.00 H new ATOM 0 HG LEU A 35 10.483 -4.970 0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 35 12.450 -4.333 -1.328 1.00 0.00 H new ATOM 0 HD12 LEU A 35 12.933 -5.313 0.076 1.00 0.00 H new ATOM 0 HD13 LEU A 35 12.844 -6.055 -1.539 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.264 -4.650 -2.395 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.594 -6.382 -2.639 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.118 -5.869 -1.787 1.00 0.00 H new ATOM 579 N PHE A 36 9.612 -5.978 3.419 1.00 0.00 N ATOM 580 CA PHE A 36 10.018 -5.395 4.695 1.00 0.00 C ATOM 581 C PHE A 36 11.222 -6.106 5.325 1.00 0.00 C ATOM 582 O PHE A 36 11.331 -7.340 5.150 1.00 0.00 O ATOM 583 CB PHE A 36 8.826 -5.350 5.668 1.00 0.00 C ATOM 584 CG PHE A 36 8.508 -6.659 6.367 1.00 0.00 C ATOM 585 CD1 PHE A 36 7.645 -7.585 5.753 1.00 0.00 C ATOM 586 CD2 PHE A 36 9.073 -6.956 7.622 1.00 0.00 C ATOM 587 CE1 PHE A 36 7.349 -8.803 6.388 1.00 0.00 C ATOM 588 CE2 PHE A 36 8.777 -8.176 8.257 1.00 0.00 C ATOM 589 CZ PHE A 36 7.915 -9.099 7.640 1.00 0.00 C ATOM 590 OXT PHE A 36 12.006 -5.396 5.991 1.00 0.00 O ATOM 0 H PHE A 36 8.608 -6.149 3.361 1.00 0.00 H new ATOM 0 HA PHE A 36 10.345 -4.376 4.488 1.00 0.00 H new ATOM 0 HB2 PHE A 36 9.025 -4.592 6.426 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.942 -5.027 5.118 1.00 0.00 H new ATOM 0 HD1 PHE A 36 7.209 -7.359 4.791 1.00 0.00 H new ATOM 0 HD2 PHE A 36 9.734 -6.247 8.098 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.686 -9.512 5.914 1.00 0.00 H new ATOM 0 HE2 PHE A 36 9.212 -8.403 9.219 1.00 0.00 H new ATOM 0 HZ PHE A 36 7.688 -10.035 8.128 1.00 0.00 H new TER 600 PHE A 36