USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 344 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 10 TYR OH : rot 80:sc= -1.58! USER MOD Set 1.2: A 14 LYS NZ :NH3+ 139:sc= 0.424 (180deg=-1.14) USER MOD Single : A 1 VAL N :NH3+ -165:sc= -0.41 (180deg=-0.894) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -144:sc= -1.89 (180deg=-3.98!) USER MOD Single : A 22 GLN : amide:sc= -0.933 K(o=-0.93,f=-0.05) USER MOD Single : A 24 THR OG1 : rot 113:sc= -1.4! USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.55 K(o=-1.6,f=-5.9!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.859 -12.441 4.870 1.00 0.00 N ATOM 2 CA VAL A 1 -7.698 -12.220 3.413 1.00 0.00 C ATOM 3 C VAL A 1 -6.758 -11.046 3.157 1.00 0.00 C ATOM 4 O VAL A 1 -7.071 -10.152 2.395 1.00 0.00 O ATOM 5 CB VAL A 1 -9.069 -11.902 2.776 1.00 0.00 C ATOM 6 CG1 VAL A 1 -8.998 -12.155 1.269 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.135 -12.813 3.389 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.283 -13.376 5.035 1.00 0.00 H new ATOM 0 H2 VAL A 1 -6.929 -12.396 5.333 1.00 0.00 H new ATOM 0 H3 VAL A 1 -8.479 -11.706 5.266 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.282 -13.126 2.972 1.00 0.00 H new ATOM 0 HB VAL A 1 -9.325 -10.859 2.962 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -9.964 -11.931 0.817 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -8.234 -11.515 0.828 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.745 -13.200 1.087 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.104 -12.591 2.942 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -9.877 -13.855 3.198 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -10.184 -12.643 4.464 1.00 0.00 H new ATOM 19 N ILE A 2 -5.621 -11.068 3.798 1.00 0.00 N ATOM 20 CA ILE A 2 -4.654 -9.957 3.601 1.00 0.00 C ATOM 21 C ILE A 2 -4.323 -9.780 2.126 1.00 0.00 C ATOM 22 O ILE A 2 -4.523 -10.676 1.330 1.00 0.00 O ATOM 23 CB ILE A 2 -3.359 -10.299 4.360 1.00 0.00 C ATOM 24 CG1 ILE A 2 -3.695 -10.742 5.798 1.00 0.00 C ATOM 25 CG2 ILE A 2 -2.431 -9.035 4.398 1.00 0.00 C ATOM 26 CD1 ILE A 2 -4.648 -9.729 6.452 1.00 0.00 C ATOM 0 H ILE A 2 -5.324 -11.800 4.443 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.096 -9.033 3.973 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.845 -11.114 3.850 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.155 -11.730 5.785 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.780 -10.824 6.385 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.513 -9.274 4.935 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.188 -8.732 3.380 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.947 -8.220 4.906 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.880 -10.050 7.467 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.173 -8.749 6.481 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.569 -9.669 5.872 1.00 0.00 H new ATOM 38 N ALA A 3 -3.827 -8.623 1.782 1.00 0.00 N ATOM 39 CA ALA A 3 -3.480 -8.370 0.361 1.00 0.00 C ATOM 40 C ALA A 3 -2.491 -9.407 -0.147 1.00 0.00 C ATOM 41 O ALA A 3 -1.874 -10.114 0.627 1.00 0.00 O ATOM 42 CB ALA A 3 -2.835 -6.978 0.257 1.00 0.00 C ATOM 0 H ALA A 3 -3.649 -7.848 2.421 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.387 -8.427 -0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.573 -6.775 -0.781 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.539 -6.224 0.608 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.935 -6.947 0.871 1.00 0.00 H new ATOM 48 N MET A 4 -2.349 -9.480 -1.440 1.00 0.00 N ATOM 49 CA MET A 4 -1.400 -10.464 -2.016 1.00 0.00 C ATOM 50 C MET A 4 0.053 -10.094 -1.645 1.00 0.00 C ATOM 51 O MET A 4 0.360 -8.933 -1.464 1.00 0.00 O ATOM 52 CB MET A 4 -1.544 -10.414 -3.550 1.00 0.00 C ATOM 53 CG MET A 4 -2.900 -11.005 -3.953 1.00 0.00 C ATOM 54 SD MET A 4 -3.442 -10.749 -5.657 1.00 0.00 S ATOM 55 CE MET A 4 -5.003 -11.658 -5.539 1.00 0.00 C ATOM 0 H MET A 4 -2.847 -8.903 -2.118 1.00 0.00 H new ATOM 0 HA MET A 4 -1.621 -11.458 -1.626 1.00 0.00 H new ATOM 0 HB2 MET A 4 -1.465 -9.385 -3.901 1.00 0.00 H new ATOM 0 HB3 MET A 4 -0.736 -10.974 -4.021 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.869 -12.079 -3.767 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.659 -10.589 -3.291 1.00 0.00 H new ATOM 0 HE1 MET A 4 -5.515 -11.628 -6.501 1.00 0.00 H new ATOM 0 HE2 MET A 4 -4.801 -12.694 -5.267 1.00 0.00 H new ATOM 0 HE3 MET A 4 -5.634 -11.200 -4.778 1.00 0.00 H new ATOM 65 N PRO A 5 0.943 -11.090 -1.533 1.00 0.00 N ATOM 66 CA PRO A 5 2.340 -10.812 -1.186 1.00 0.00 C ATOM 67 C PRO A 5 2.996 -9.918 -2.246 1.00 0.00 C ATOM 68 O PRO A 5 3.721 -8.994 -1.928 1.00 0.00 O ATOM 69 CB PRO A 5 3.035 -12.215 -1.150 1.00 0.00 C ATOM 70 CG PRO A 5 1.975 -13.264 -1.623 1.00 0.00 C ATOM 71 CD PRO A 5 0.618 -12.523 -1.731 1.00 0.00 C ATOM 0 HA PRO A 5 2.426 -10.284 -0.236 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.909 -12.229 -1.802 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.384 -12.447 -0.144 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.258 -13.691 -2.585 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.908 -14.090 -0.915 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.153 -12.691 -2.703 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.085 -12.876 -0.976 1.00 0.00 H new ATOM 79 N SER A 6 2.725 -10.222 -3.487 1.00 0.00 N ATOM 80 CA SER A 6 3.314 -9.418 -4.587 1.00 0.00 C ATOM 81 C SER A 6 3.163 -7.920 -4.333 1.00 0.00 C ATOM 82 O SER A 6 3.982 -7.133 -4.762 1.00 0.00 O ATOM 83 CB SER A 6 2.569 -9.772 -5.882 1.00 0.00 C ATOM 84 OG SER A 6 3.042 -11.071 -6.207 1.00 0.00 O ATOM 0 H SER A 6 2.123 -10.990 -3.782 1.00 0.00 H new ATOM 0 HA SER A 6 4.378 -9.645 -4.656 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.489 -9.766 -5.735 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.787 -9.058 -6.676 1.00 0.00 H new ATOM 0 HG SER A 6 2.611 -11.379 -7.031 1.00 0.00 H new ATOM 90 N VAL A 7 2.118 -7.551 -3.639 1.00 0.00 N ATOM 91 CA VAL A 7 1.903 -6.101 -3.350 1.00 0.00 C ATOM 92 C VAL A 7 2.618 -5.677 -2.070 1.00 0.00 C ATOM 93 O VAL A 7 3.214 -4.626 -2.016 1.00 0.00 O ATOM 94 CB VAL A 7 0.394 -5.873 -3.167 1.00 0.00 C ATOM 95 CG1 VAL A 7 0.149 -4.401 -2.813 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.330 -6.204 -4.473 1.00 0.00 C ATOM 0 H VAL A 7 1.411 -8.183 -3.263 1.00 0.00 H new ATOM 0 HA VAL A 7 2.302 -5.513 -4.176 1.00 0.00 H new ATOM 0 HB VAL A 7 0.019 -6.513 -2.369 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.920 -4.231 -2.682 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.672 -4.157 -1.888 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.521 -3.767 -3.618 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.401 -6.043 -4.346 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.042 -5.559 -5.269 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.148 -7.246 -4.736 1.00 0.00 H new ATOM 106 N ARG A 8 2.539 -6.496 -1.066 1.00 0.00 N ATOM 107 CA ARG A 8 3.211 -6.138 0.207 1.00 0.00 C ATOM 108 C ARG A 8 4.717 -5.997 0.024 1.00 0.00 C ATOM 109 O ARG A 8 5.320 -5.073 0.541 1.00 0.00 O ATOM 110 CB ARG A 8 2.942 -7.245 1.231 1.00 0.00 C ATOM 111 CG ARG A 8 3.374 -6.755 2.614 1.00 0.00 C ATOM 112 CD ARG A 8 3.264 -7.906 3.611 1.00 0.00 C ATOM 113 NE ARG A 8 1.944 -8.573 3.438 1.00 0.00 N ATOM 114 CZ ARG A 8 1.680 -9.663 4.102 1.00 0.00 C ATOM 115 NH1 ARG A 8 2.332 -9.906 5.205 1.00 0.00 N ATOM 116 NH2 ARG A 8 0.767 -10.478 3.642 1.00 0.00 N ATOM 0 H ARG A 8 2.044 -7.388 -1.070 1.00 0.00 H new ATOM 0 HA ARG A 8 2.816 -5.181 0.547 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.883 -7.504 1.237 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.490 -8.148 0.963 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.399 -6.386 2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.746 -5.922 2.931 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.071 -8.621 3.451 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.366 -7.533 4.630 1.00 0.00 H new ATOM 0 HE ARG A 8 1.250 -8.179 2.803 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.037 -9.247 5.536 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.137 -10.755 5.736 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.275 -10.256 2.777 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.547 -11.336 4.148 1.00 0.00 H new ATOM 130 N LYS A 9 5.307 -6.910 -0.699 1.00 0.00 N ATOM 131 CA LYS A 9 6.772 -6.822 -0.909 1.00 0.00 C ATOM 132 C LYS A 9 7.162 -5.457 -1.439 1.00 0.00 C ATOM 133 O LYS A 9 8.169 -4.903 -1.049 1.00 0.00 O ATOM 134 CB LYS A 9 7.180 -7.900 -1.928 1.00 0.00 C ATOM 135 CG LYS A 9 7.052 -9.307 -1.274 1.00 0.00 C ATOM 136 CD LYS A 9 6.661 -10.344 -2.340 1.00 0.00 C ATOM 137 CE LYS A 9 7.783 -10.456 -3.384 1.00 0.00 C ATOM 138 NZ LYS A 9 7.704 -9.337 -4.366 1.00 0.00 N ATOM 0 H LYS A 9 4.842 -7.701 -1.146 1.00 0.00 H new ATOM 0 HA LYS A 9 7.281 -6.976 0.043 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.545 -7.839 -2.812 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.205 -7.733 -2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.996 -9.589 -0.809 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.302 -9.284 -0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.487 -11.313 -1.873 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.729 -10.051 -2.823 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.752 -10.441 -2.886 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.707 -11.410 -3.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.977 -9.682 -5.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.731 -8.972 -4.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.349 -8.575 -4.076 1.00 0.00 H new ATOM 152 N TYR A 10 6.365 -4.931 -2.320 1.00 0.00 N ATOM 153 CA TYR A 10 6.691 -3.610 -2.864 1.00 0.00 C ATOM 154 C TYR A 10 6.738 -2.597 -1.726 1.00 0.00 C ATOM 155 O TYR A 10 7.680 -1.847 -1.588 1.00 0.00 O ATOM 156 CB TYR A 10 5.592 -3.230 -3.880 1.00 0.00 C ATOM 157 CG TYR A 10 5.582 -1.721 -4.097 1.00 0.00 C ATOM 158 CD1 TYR A 10 6.393 -1.141 -5.044 1.00 0.00 C ATOM 159 CD2 TYR A 10 4.768 -0.918 -3.332 1.00 0.00 C ATOM 160 CE1 TYR A 10 6.391 0.226 -5.222 1.00 0.00 C ATOM 161 CE2 TYR A 10 4.762 0.441 -3.508 1.00 0.00 C ATOM 162 CZ TYR A 10 5.570 1.028 -4.460 1.00 0.00 C ATOM 163 OH TYR A 10 5.527 2.384 -4.673 1.00 0.00 O ATOM 0 H TYR A 10 5.512 -5.361 -2.678 1.00 0.00 H new ATOM 0 HA TYR A 10 7.662 -3.620 -3.358 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.768 -3.741 -4.827 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.619 -3.560 -3.516 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.036 -1.760 -5.652 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.127 -1.363 -2.585 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.037 0.671 -5.964 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.120 1.058 -2.897 1.00 0.00 H new ATOM 0 HH TYR A 10 4.954 2.576 -5.444 1.00 0.00 H new ATOM 173 N ALA A 11 5.715 -2.592 -0.940 1.00 0.00 N ATOM 174 CA ALA A 11 5.671 -1.651 0.193 1.00 0.00 C ATOM 175 C ALA A 11 6.970 -1.712 0.973 1.00 0.00 C ATOM 176 O ALA A 11 7.531 -0.704 1.357 1.00 0.00 O ATOM 177 CB ALA A 11 4.521 -2.071 1.118 1.00 0.00 C ATOM 0 H ALA A 11 4.903 -3.202 -1.033 1.00 0.00 H new ATOM 0 HA ALA A 11 5.525 -0.636 -0.178 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.468 -1.388 1.966 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.581 -2.039 0.567 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.696 -3.085 1.479 1.00 0.00 H new ATOM 183 N ARG A 12 7.419 -2.907 1.185 1.00 0.00 N ATOM 184 CA ARG A 12 8.676 -3.094 1.937 1.00 0.00 C ATOM 185 C ARG A 12 9.871 -2.546 1.164 1.00 0.00 C ATOM 186 O ARG A 12 10.709 -1.856 1.718 1.00 0.00 O ATOM 187 CB ARG A 12 8.885 -4.602 2.156 1.00 0.00 C ATOM 188 CG ARG A 12 7.875 -5.106 3.190 1.00 0.00 C ATOM 189 CD ARG A 12 7.990 -6.626 3.307 1.00 0.00 C ATOM 190 NE ARG A 12 9.382 -6.979 3.710 1.00 0.00 N ATOM 191 CZ ARG A 12 9.723 -8.239 3.811 1.00 0.00 C ATOM 192 NH1 ARG A 12 9.129 -8.986 4.704 1.00 0.00 N ATOM 193 NH2 ARG A 12 10.651 -8.704 3.022 1.00 0.00 N ATOM 0 H ARG A 12 6.968 -3.765 0.869 1.00 0.00 H new ATOM 0 HA ARG A 12 8.602 -2.558 2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.759 -5.139 1.216 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.901 -4.794 2.499 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.063 -4.640 4.157 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.864 -4.828 2.894 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.279 -7.002 4.042 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.743 -7.096 2.355 1.00 0.00 H new ATOM 0 HE ARG A 12 10.063 -6.245 3.905 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.412 -8.585 5.309 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.382 -9.970 4.796 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.097 -8.089 2.342 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.931 -9.683 3.085 1.00 0.00 H new ATOM 207 N GLU A 13 9.931 -2.856 -0.105 1.00 0.00 N ATOM 208 CA GLU A 13 11.066 -2.360 -0.926 1.00 0.00 C ATOM 209 C GLU A 13 11.321 -0.870 -0.685 1.00 0.00 C ATOM 210 O GLU A 13 12.390 -0.497 -0.237 1.00 0.00 O ATOM 211 CB GLU A 13 10.738 -2.581 -2.420 1.00 0.00 C ATOM 212 CG GLU A 13 10.957 -4.054 -2.770 1.00 0.00 C ATOM 213 CD GLU A 13 12.460 -4.323 -2.910 1.00 0.00 C ATOM 214 OE1 GLU A 13 13.053 -3.664 -3.750 1.00 0.00 O ATOM 215 OE2 GLU A 13 12.928 -5.171 -2.170 1.00 0.00 O ATOM 0 H GLU A 13 9.247 -3.427 -0.602 1.00 0.00 H new ATOM 0 HA GLU A 13 11.963 -2.910 -0.641 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.706 -2.296 -2.624 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.372 -1.949 -3.041 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.532 -4.691 -1.994 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.444 -4.299 -3.700 1.00 0.00 H new ATOM 222 N LYS A 14 10.348 -0.035 -0.981 1.00 0.00 N ATOM 223 CA LYS A 14 10.566 1.424 -0.757 1.00 0.00 C ATOM 224 C LYS A 14 10.435 1.775 0.725 1.00 0.00 C ATOM 225 O LYS A 14 10.969 2.770 1.173 1.00 0.00 O ATOM 226 CB LYS A 14 9.532 2.235 -1.582 1.00 0.00 C ATOM 227 CG LYS A 14 8.087 1.803 -1.229 1.00 0.00 C ATOM 228 CD LYS A 14 7.114 2.970 -1.528 1.00 0.00 C ATOM 229 CE LYS A 14 7.377 3.529 -2.935 1.00 0.00 C ATOM 230 NZ LYS A 14 6.196 4.295 -3.420 1.00 0.00 N ATOM 0 H LYS A 14 9.437 -0.296 -1.358 1.00 0.00 H new ATOM 0 HA LYS A 14 11.576 1.677 -1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.657 3.300 -1.384 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.711 2.085 -2.647 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.807 0.924 -1.809 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.026 1.524 -0.177 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.083 2.623 -1.453 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.240 3.758 -0.786 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.255 4.175 -2.918 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.595 2.712 -3.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.517 5.156 -3.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.648 3.707 -4.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.597 4.558 -2.612 1.00 0.00 H new ATOM 244 N GLY A 15 9.731 0.947 1.461 1.00 0.00 N ATOM 245 CA GLY A 15 9.558 1.218 2.933 1.00 0.00 C ATOM 246 C GLY A 15 8.265 2.000 3.213 1.00 0.00 C ATOM 247 O GLY A 15 8.288 3.200 3.394 1.00 0.00 O ATOM 0 H GLY A 15 9.272 0.104 1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.539 0.274 3.478 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.414 1.783 3.303 1.00 0.00 H new ATOM 251 N VAL A 16 7.162 1.294 3.256 1.00 0.00 N ATOM 252 CA VAL A 16 5.853 1.967 3.521 1.00 0.00 C ATOM 253 C VAL A 16 4.911 1.019 4.277 1.00 0.00 C ATOM 254 O VAL A 16 4.713 -0.113 3.879 1.00 0.00 O ATOM 255 CB VAL A 16 5.222 2.360 2.162 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.720 2.648 2.327 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.909 3.624 1.642 1.00 0.00 C ATOM 0 H VAL A 16 7.111 0.284 3.120 1.00 0.00 H new ATOM 0 HA VAL A 16 6.012 2.854 4.134 1.00 0.00 H new ATOM 0 HB VAL A 16 5.352 1.535 1.462 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.294 2.922 1.362 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.218 1.757 2.705 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.582 3.469 3.031 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.471 3.909 0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.772 4.434 2.359 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.974 3.432 1.511 1.00 0.00 H new ATOM 267 N ASP A 17 4.351 1.507 5.351 1.00 0.00 N ATOM 268 CA ASP A 17 3.424 0.659 6.141 1.00 0.00 C ATOM 269 C ASP A 17 2.088 0.506 5.420 1.00 0.00 C ATOM 270 O ASP A 17 1.280 1.411 5.410 1.00 0.00 O ATOM 271 CB ASP A 17 3.186 1.344 7.492 1.00 0.00 C ATOM 272 CG ASP A 17 2.375 0.414 8.396 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.472 -0.210 7.864 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.707 0.379 9.572 1.00 0.00 O ATOM 0 H ASP A 17 4.496 2.450 5.711 1.00 0.00 H new ATOM 0 HA ASP A 17 3.862 -0.330 6.274 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.139 1.587 7.962 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.654 2.284 7.347 1.00 0.00 H new ATOM 279 N ILE A 18 1.878 -0.646 4.836 1.00 0.00 N ATOM 280 CA ILE A 18 0.606 -0.889 4.106 1.00 0.00 C ATOM 281 C ILE A 18 -0.614 -0.497 4.939 1.00 0.00 C ATOM 282 O ILE A 18 -1.541 0.119 4.452 1.00 0.00 O ATOM 283 CB ILE A 18 0.543 -2.394 3.756 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.431 -2.618 2.605 1.00 0.00 C ATOM 285 CG2 ILE A 18 0.058 -3.223 4.980 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.399 -4.091 2.175 1.00 0.00 C ATOM 0 H ILE A 18 2.535 -1.426 4.835 1.00 0.00 H new ATOM 0 HA ILE A 18 0.587 -0.274 3.206 1.00 0.00 H new ATOM 0 HB ILE A 18 1.545 -2.717 3.472 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.440 -2.341 2.911 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.166 -1.978 1.763 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.021 -4.279 4.712 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.749 -3.083 5.811 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.936 -2.888 5.275 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.097 -4.245 1.352 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.608 -4.354 1.851 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.685 -4.722 3.016 1.00 0.00 H new ATOM 298 N ARG A 19 -0.588 -0.873 6.175 1.00 0.00 N ATOM 299 CA ARG A 19 -1.729 -0.546 7.074 1.00 0.00 C ATOM 300 C ARG A 19 -2.151 0.925 6.974 1.00 0.00 C ATOM 301 O ARG A 19 -3.300 1.223 6.722 1.00 0.00 O ATOM 302 CB ARG A 19 -1.298 -0.835 8.525 1.00 0.00 C ATOM 303 CG ARG A 19 -2.543 -0.914 9.414 1.00 0.00 C ATOM 304 CD ARG A 19 -2.137 -1.364 10.828 1.00 0.00 C ATOM 305 NE ARG A 19 -1.969 -2.845 10.835 1.00 0.00 N ATOM 306 CZ ARG A 19 -2.023 -3.494 11.965 1.00 0.00 C ATOM 307 NH1 ARG A 19 -1.195 -3.165 12.920 1.00 0.00 N ATOM 308 NH2 ARG A 19 -2.902 -4.448 12.109 1.00 0.00 N ATOM 0 H ARG A 19 0.173 -1.395 6.610 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.581 -1.156 6.773 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.743 -1.772 8.572 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.631 -0.050 8.882 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.034 0.058 9.457 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.262 -1.615 8.990 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.208 -0.878 11.126 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.897 -1.068 11.551 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.813 -3.348 9.961 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.522 -2.412 12.775 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.221 -3.661 13.811 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.535 -4.678 11.343 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.955 -4.964 12.987 1.00 0.00 H new ATOM 322 N LEU A 20 -1.212 1.813 7.169 1.00 0.00 N ATOM 323 CA LEU A 20 -1.549 3.259 7.086 1.00 0.00 C ATOM 324 C LEU A 20 -2.150 3.631 5.735 1.00 0.00 C ATOM 325 O LEU A 20 -3.031 4.464 5.658 1.00 0.00 O ATOM 326 CB LEU A 20 -0.259 4.076 7.280 1.00 0.00 C ATOM 327 CG LEU A 20 0.439 3.636 8.578 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.747 4.436 8.737 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.481 3.912 9.784 1.00 0.00 C ATOM 0 H LEU A 20 -0.237 1.600 7.380 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.286 3.476 7.860 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.407 3.931 6.430 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.493 5.140 7.323 1.00 0.00 H new ATOM 0 HG LEU A 20 0.658 2.569 8.533 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.250 4.132 9.655 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.398 4.242 7.885 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.519 5.501 8.784 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.018 3.599 10.701 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.702 4.978 9.837 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.410 3.355 9.668 1.00 0.00 H new ATOM 341 N VAL A 21 -1.676 3.008 4.694 1.00 0.00 N ATOM 342 CA VAL A 21 -2.226 3.330 3.351 1.00 0.00 C ATOM 343 C VAL A 21 -3.746 3.229 3.354 1.00 0.00 C ATOM 344 O VAL A 21 -4.312 2.345 3.965 1.00 0.00 O ATOM 345 CB VAL A 21 -1.661 2.337 2.321 1.00 0.00 C ATOM 346 CG1 VAL A 21 -2.001 2.834 0.911 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.139 2.261 2.465 1.00 0.00 C ATOM 0 H VAL A 21 -0.942 2.300 4.713 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.940 4.349 3.092 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.095 1.351 2.488 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.604 2.136 0.174 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.083 2.902 0.800 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.558 3.817 0.755 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.261 1.557 1.735 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.292 3.247 2.293 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.115 1.925 3.470 1.00 0.00 H new ATOM 357 N GLN A 22 -4.388 4.146 2.658 1.00 0.00 N ATOM 358 CA GLN A 22 -5.877 4.129 2.600 1.00 0.00 C ATOM 359 C GLN A 22 -6.386 4.529 1.217 1.00 0.00 C ATOM 360 O GLN A 22 -7.007 5.559 1.061 1.00 0.00 O ATOM 361 CB GLN A 22 -6.383 5.152 3.614 1.00 0.00 C ATOM 362 CG GLN A 22 -7.891 4.963 3.820 1.00 0.00 C ATOM 363 CD GLN A 22 -8.472 6.189 4.528 1.00 0.00 C ATOM 364 OE1 GLN A 22 -9.300 6.077 5.407 1.00 0.00 O ATOM 365 NE2 GLN A 22 -8.070 7.377 4.170 1.00 0.00 N ATOM 0 H GLN A 22 -3.941 4.898 2.133 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.234 3.122 2.816 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.858 5.032 4.561 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.177 6.163 3.261 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.384 4.819 2.859 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.078 4.067 4.412 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.374 7.479 3.431 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.452 8.204 4.629 1.00 0.00 H new ATOM 374 N GLY A 23 -6.117 3.709 0.235 1.00 0.00 N ATOM 375 CA GLY A 23 -6.590 4.045 -1.141 1.00 0.00 C ATOM 376 C GLY A 23 -8.067 3.682 -1.274 1.00 0.00 C ATOM 377 O GLY A 23 -8.929 4.403 -0.815 1.00 0.00 O ATOM 0 H GLY A 23 -5.599 2.835 0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.447 5.108 -1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.003 3.502 -1.882 1.00 0.00 H new ATOM 381 N THR A 24 -8.332 2.564 -1.899 1.00 0.00 N ATOM 382 CA THR A 24 -9.737 2.139 -2.069 1.00 0.00 C ATOM 383 C THR A 24 -10.207 1.448 -0.797 1.00 0.00 C ATOM 384 O THR A 24 -11.308 1.656 -0.328 1.00 0.00 O ATOM 385 CB THR A 24 -9.783 1.142 -3.230 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.524 0.501 -3.212 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.822 1.872 -4.582 1.00 0.00 C ATOM 0 H THR A 24 -7.634 1.935 -2.295 1.00 0.00 H new ATOM 0 HA THR A 24 -10.379 2.997 -2.271 1.00 0.00 H new ATOM 0 HB THR A 24 -10.651 0.491 -3.125 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.640 -0.442 -2.971 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.854 1.141 -5.390 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.709 2.504 -4.629 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.930 2.490 -4.688 1.00 0.00 H new ATOM 395 N GLY A 25 -9.342 0.627 -0.267 1.00 0.00 N ATOM 396 CA GLY A 25 -9.671 -0.109 0.971 1.00 0.00 C ATOM 397 C GLY A 25 -8.381 -0.603 1.623 1.00 0.00 C ATOM 398 O GLY A 25 -7.636 -1.354 1.031 1.00 0.00 O ATOM 0 H GLY A 25 -8.415 0.438 -0.648 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.215 0.538 1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.323 -0.952 0.744 1.00 0.00 H new ATOM 402 N LYS A 26 -8.130 -0.155 2.824 1.00 0.00 N ATOM 403 CA LYS A 26 -6.893 -0.592 3.522 1.00 0.00 C ATOM 404 C LYS A 26 -7.029 -2.023 4.028 1.00 0.00 C ATOM 405 O LYS A 26 -6.695 -2.323 5.157 1.00 0.00 O ATOM 406 CB LYS A 26 -6.650 0.342 4.724 1.00 0.00 C ATOM 407 CG LYS A 26 -7.899 0.361 5.616 1.00 0.00 C ATOM 408 CD LYS A 26 -7.696 1.386 6.741 1.00 0.00 C ATOM 409 CE LYS A 26 -9.004 1.555 7.524 1.00 0.00 C ATOM 410 NZ LYS A 26 -9.238 0.381 8.409 1.00 0.00 N ATOM 0 H LYS A 26 -8.724 0.489 3.346 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.059 -0.549 2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.787 0.000 5.295 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.423 1.350 4.376 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.779 0.619 5.026 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.076 -0.629 6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.901 1.055 7.409 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.384 2.343 6.323 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.962 2.466 8.122 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.838 1.667 6.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.128 0.512 8.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.299 -0.482 7.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.451 0.292 9.083 1.00 0.00 H new ATOM 424 N ASN A 27 -7.520 -2.886 3.176 1.00 0.00 N ATOM 425 CA ASN A 27 -7.696 -4.312 3.566 1.00 0.00 C ATOM 426 C ASN A 27 -7.388 -5.217 2.392 1.00 0.00 C ATOM 427 O ASN A 27 -6.614 -4.874 1.523 1.00 0.00 O ATOM 428 CB ASN A 27 -9.165 -4.522 3.996 1.00 0.00 C ATOM 429 CG ASN A 27 -10.088 -4.386 2.777 1.00 0.00 C ATOM 430 OD1 ASN A 27 -10.083 -3.387 2.087 1.00 0.00 O ATOM 431 ND2 ASN A 27 -10.892 -5.369 2.478 1.00 0.00 N ATOM 0 H ASN A 27 -7.807 -2.661 2.224 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.018 -4.554 4.384 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.284 -5.508 4.446 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.440 -3.790 4.755 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.510 -5.295 1.670 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -10.903 -6.212 3.052 1.00 0.00 H new ATOM 438 N GLY A 28 -7.997 -6.355 2.384 1.00 0.00 N ATOM 439 CA GLY A 28 -7.752 -7.298 1.265 1.00 0.00 C ATOM 440 C GLY A 28 -7.975 -6.599 -0.081 1.00 0.00 C ATOM 441 O GLY A 28 -7.675 -7.150 -1.123 1.00 0.00 O ATOM 0 H GLY A 28 -8.651 -6.677 3.097 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.732 -7.680 1.319 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.419 -8.156 1.351 1.00 0.00 H new ATOM 445 N ARG A 29 -8.497 -5.388 -0.031 1.00 0.00 N ATOM 446 CA ARG A 29 -8.750 -4.629 -1.303 1.00 0.00 C ATOM 447 C ARG A 29 -7.696 -3.559 -1.542 1.00 0.00 C ATOM 448 O ARG A 29 -7.990 -2.501 -2.067 1.00 0.00 O ATOM 449 CB ARG A 29 -10.125 -3.950 -1.196 1.00 0.00 C ATOM 450 CG ARG A 29 -11.227 -5.021 -1.130 1.00 0.00 C ATOM 451 CD ARG A 29 -11.220 -5.870 -2.422 1.00 0.00 C ATOM 452 NE ARG A 29 -12.608 -6.336 -2.698 1.00 0.00 N ATOM 453 CZ ARG A 29 -12.918 -6.756 -3.898 1.00 0.00 C ATOM 454 NH1 ARG A 29 -12.634 -5.997 -4.920 1.00 0.00 N ATOM 455 NH2 ARG A 29 -13.492 -7.918 -4.030 1.00 0.00 N ATOM 0 H ARG A 29 -8.755 -4.899 0.826 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.714 -5.331 -2.136 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.162 -3.320 -0.307 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.288 -3.299 -2.055 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.070 -5.663 -0.263 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.200 -4.546 -1.003 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.846 -5.280 -3.259 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.551 -6.723 -2.309 1.00 0.00 H new ATOM 0 HE ARG A 29 -13.310 -6.328 -1.958 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.179 -5.096 -4.775 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.867 -6.305 -5.864 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.693 -8.484 -3.206 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.741 -8.261 -4.958 1.00 0.00 H new ATOM 469 N VAL A 30 -6.493 -3.852 -1.156 1.00 0.00 N ATOM 470 CA VAL A 30 -5.390 -2.864 -1.355 1.00 0.00 C ATOM 471 C VAL A 30 -4.833 -3.038 -2.765 1.00 0.00 C ATOM 472 O VAL A 30 -4.472 -4.130 -3.157 1.00 0.00 O ATOM 473 CB VAL A 30 -4.289 -3.138 -0.290 1.00 0.00 C ATOM 474 CG1 VAL A 30 -2.947 -2.544 -0.739 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.703 -2.469 1.024 1.00 0.00 C ATOM 0 H VAL A 30 -6.219 -4.728 -0.712 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.749 -1.841 -1.241 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.178 -4.215 -0.162 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.189 -2.745 0.018 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.646 -2.997 -1.683 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.052 -1.467 -0.871 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.941 -2.652 1.781 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.809 -1.395 0.868 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.654 -2.883 1.359 1.00 0.00 H new ATOM 485 N LEU A 31 -4.765 -1.959 -3.512 1.00 0.00 N ATOM 486 CA LEU A 31 -4.228 -2.068 -4.914 1.00 0.00 C ATOM 487 C LEU A 31 -2.752 -1.711 -5.001 1.00 0.00 C ATOM 488 O LEU A 31 -2.153 -1.261 -4.044 1.00 0.00 O ATOM 489 CB LEU A 31 -5.011 -1.089 -5.806 1.00 0.00 C ATOM 490 CG LEU A 31 -6.386 -1.678 -6.117 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.189 -1.830 -4.811 1.00 0.00 C ATOM 492 CD2 LEU A 31 -7.118 -0.730 -7.071 1.00 0.00 C ATOM 0 H LEU A 31 -5.051 -1.024 -3.222 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.343 -3.103 -5.237 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.120 -0.128 -5.303 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.464 -0.905 -6.731 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.279 -2.659 -6.581 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.170 -2.250 -5.034 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.656 -2.494 -4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.311 -0.853 -4.343 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.102 -1.136 -7.303 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.230 0.246 -6.599 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.543 -0.624 -7.991 1.00 0.00 H new ATOM 504 N LYS A 32 -2.190 -1.936 -6.161 1.00 0.00 N ATOM 505 CA LYS A 32 -0.764 -1.620 -6.354 1.00 0.00 C ATOM 506 C LYS A 32 -0.596 -0.117 -6.388 1.00 0.00 C ATOM 507 O LYS A 32 0.404 0.415 -5.939 1.00 0.00 O ATOM 508 CB LYS A 32 -0.310 -2.210 -7.702 1.00 0.00 C ATOM 509 CG LYS A 32 1.187 -1.946 -7.891 1.00 0.00 C ATOM 510 CD LYS A 32 1.704 -2.800 -9.054 1.00 0.00 C ATOM 511 CE LYS A 32 3.210 -2.569 -9.220 1.00 0.00 C ATOM 512 NZ LYS A 32 3.807 -3.637 -10.070 1.00 0.00 N ATOM 0 H LYS A 32 -2.665 -2.325 -6.975 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.169 -2.039 -5.542 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.508 -3.281 -7.728 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.876 -1.761 -8.518 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.360 -0.889 -8.095 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.730 -2.187 -6.977 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.505 -3.854 -8.863 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.181 -2.538 -9.974 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.387 -1.593 -9.672 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.693 -2.560 -8.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.828 -3.468 -10.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.653 -4.563 -9.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.357 -3.627 -11.008 1.00 0.00 H new ATOM 526 N GLU A 33 -1.588 0.546 -6.928 1.00 0.00 N ATOM 527 CA GLU A 33 -1.525 2.019 -7.010 1.00 0.00 C ATOM 528 C GLU A 33 -1.908 2.612 -5.667 1.00 0.00 C ATOM 529 O GLU A 33 -1.782 3.799 -5.441 1.00 0.00 O ATOM 530 CB GLU A 33 -2.532 2.490 -8.072 1.00 0.00 C ATOM 531 CG GLU A 33 -2.222 1.793 -9.396 1.00 0.00 C ATOM 532 CD GLU A 33 -2.991 2.473 -10.532 1.00 0.00 C ATOM 533 OE1 GLU A 33 -3.801 3.324 -10.204 1.00 0.00 O ATOM 534 OE2 GLU A 33 -2.726 2.101 -11.662 1.00 0.00 O ATOM 0 H GLU A 33 -2.433 0.123 -7.312 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.517 2.338 -7.275 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.549 2.260 -7.755 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.473 3.572 -8.193 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.151 1.831 -9.596 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.498 0.740 -9.337 1.00 0.00 H new ATOM 541 N ASP A 34 -2.368 1.755 -4.792 1.00 0.00 N ATOM 542 CA ASP A 34 -2.772 2.208 -3.455 1.00 0.00 C ATOM 543 C ASP A 34 -1.547 2.718 -2.699 1.00 0.00 C ATOM 544 O ASP A 34 -1.530 3.831 -2.196 1.00 0.00 O ATOM 545 CB ASP A 34 -3.370 0.971 -2.724 1.00 0.00 C ATOM 546 CG ASP A 34 -4.462 1.397 -1.756 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.196 2.321 -1.005 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.506 0.760 -1.812 1.00 0.00 O ATOM 0 H ASP A 34 -2.477 0.755 -4.961 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.501 3.017 -3.512 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.777 0.272 -3.455 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.583 0.445 -2.184 1.00 0.00 H new ATOM 553 N ILE A 35 -0.540 1.888 -2.645 1.00 0.00 N ATOM 554 CA ILE A 35 0.690 2.279 -1.946 1.00 0.00 C ATOM 555 C ILE A 35 1.497 3.267 -2.782 1.00 0.00 C ATOM 556 O ILE A 35 2.137 4.159 -2.257 1.00 0.00 O ATOM 557 CB ILE A 35 1.525 1.017 -1.708 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.628 -0.088 -1.140 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.637 1.365 -0.686 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.472 -1.198 -0.511 1.00 0.00 C ATOM 0 H ILE A 35 -0.528 0.956 -3.060 1.00 0.00 H new ATOM 0 HA ILE A 35 0.433 2.760 -1.002 1.00 0.00 H new ATOM 0 HB ILE A 35 1.966 0.668 -2.642 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.046 0.331 -0.393 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.006 -0.502 -1.933 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.248 0.482 -0.498 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.264 2.161 -1.088 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.182 1.697 0.247 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.816 -1.973 -0.114 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.127 -1.630 -1.267 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.075 -0.783 0.297 1.00 0.00 H new ATOM 572 N ASP A 36 1.452 3.100 -4.074 1.00 0.00 N ATOM 573 CA ASP A 36 2.213 4.028 -4.944 1.00 0.00 C ATOM 574 C ASP A 36 1.895 5.463 -4.569 1.00 0.00 C ATOM 575 O ASP A 36 2.765 6.304 -4.504 1.00 0.00 O ATOM 576 CB ASP A 36 1.785 3.797 -6.401 1.00 0.00 C ATOM 577 CG ASP A 36 2.718 4.573 -7.332 1.00 0.00 C ATOM 578 OD1 ASP A 36 3.824 4.091 -7.516 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.271 5.607 -7.809 1.00 0.00 O ATOM 0 H ASP A 36 0.928 2.370 -4.557 1.00 0.00 H new ATOM 0 HA ASP A 36 3.281 3.847 -4.822 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.819 2.734 -6.638 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.755 4.123 -6.545 1.00 0.00 H new ATOM 584 N ALA A 37 0.637 5.717 -4.321 1.00 0.00 N ATOM 585 CA ALA A 37 0.228 7.086 -3.948 1.00 0.00 C ATOM 586 C ALA A 37 0.688 7.428 -2.527 1.00 0.00 C ATOM 587 O ALA A 37 1.014 8.560 -2.237 1.00 0.00 O ATOM 588 CB ALA A 37 -1.305 7.166 -4.003 1.00 0.00 C ATOM 0 H ALA A 37 -0.117 5.032 -4.363 1.00 0.00 H new ATOM 0 HA ALA A 37 0.684 7.793 -4.641 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.627 8.171 -3.730 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.645 6.938 -5.013 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.732 6.446 -3.305 1.00 0.00 H new ATOM 594 N PHE A 38 0.705 6.435 -1.670 1.00 0.00 N ATOM 595 CA PHE A 38 1.141 6.682 -0.266 1.00 0.00 C ATOM 596 C PHE A 38 2.366 7.572 -0.194 1.00 0.00 C ATOM 597 O PHE A 38 2.313 8.678 0.305 1.00 0.00 O ATOM 598 CB PHE A 38 1.531 5.353 0.368 1.00 0.00 C ATOM 599 CG PHE A 38 1.869 5.591 1.828 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.862 5.717 2.749 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.188 5.661 2.245 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.153 5.905 4.082 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.482 5.850 3.581 1.00 0.00 C ATOM 604 CZ PHE A 38 2.466 5.974 4.499 1.00 0.00 C ATOM 0 H PHE A 38 0.438 5.474 -1.882 1.00 0.00 H new ATOM 0 HA PHE A 38 0.311 7.167 0.248 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.713 4.638 0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.386 4.923 -0.153 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.168 5.668 2.427 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.987 5.568 1.525 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.353 5.998 4.801 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.511 5.900 3.905 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.695 6.125 5.544 1.00 0.00 H new ATOM 614 N LEU A 39 3.455 7.060 -0.692 1.00 0.00 N ATOM 615 CA LEU A 39 4.706 7.848 -0.663 1.00 0.00 C ATOM 616 C LEU A 39 4.690 9.012 -1.658 1.00 0.00 C ATOM 617 O LEU A 39 5.115 10.104 -1.336 1.00 0.00 O ATOM 618 CB LEU A 39 5.871 6.899 -1.009 1.00 0.00 C ATOM 619 CG LEU A 39 7.211 7.517 -0.516 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.436 7.168 0.966 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.368 6.935 -1.338 1.00 0.00 C ATOM 0 H LEU A 39 3.529 6.135 -1.115 1.00 0.00 H new ATOM 0 HA LEU A 39 4.818 8.280 0.331 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.713 5.927 -0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.910 6.732 -2.085 1.00 0.00 H new ATOM 0 HG LEU A 39 7.169 8.600 -0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.376 7.604 1.304 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.616 7.567 1.562 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.476 6.085 1.083 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.309 7.365 -0.996 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.396 5.853 -1.211 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.222 7.173 -2.392 1.00 0.00 H new ATOM 633 N ALA A 40 4.208 8.761 -2.850 1.00 0.00 N ATOM 634 CA ALA A 40 4.164 9.853 -3.866 1.00 0.00 C ATOM 635 C ALA A 40 3.702 11.172 -3.249 1.00 0.00 C ATOM 636 O ALA A 40 4.292 12.207 -3.483 1.00 0.00 O ATOM 637 CB ALA A 40 3.168 9.463 -4.961 1.00 0.00 C ATOM 0 H ALA A 40 3.848 7.858 -3.159 1.00 0.00 H new ATOM 0 HA ALA A 40 5.168 9.987 -4.268 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.125 10.252 -5.712 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.489 8.533 -5.430 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.180 9.326 -4.522 1.00 0.00 H new ATOM 643 N GLY A 41 2.653 11.112 -2.480 1.00 0.00 N ATOM 644 CA GLY A 41 2.139 12.358 -1.842 1.00 0.00 C ATOM 645 C GLY A 41 3.288 13.148 -1.209 1.00 0.00 C ATOM 646 O GLY A 41 3.309 14.362 -1.262 1.00 0.00 O ATOM 0 H GLY A 41 2.131 10.262 -2.265 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.633 12.973 -2.586 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.400 12.106 -1.081 1.00 0.00 H new ATOM 650 N GLY A 42 4.219 12.442 -0.622 1.00 0.00 N ATOM 651 CA GLY A 42 5.376 13.135 0.021 1.00 0.00 C ATOM 652 C GLY A 42 5.015 13.580 1.440 1.00 0.00 C ATOM 653 O GLY A 42 5.168 12.833 2.388 1.00 0.00 O ATOM 0 H GLY A 42 4.230 11.424 -0.560 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.236 12.466 0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.666 14.000 -0.575 1.00 0.00 H new ATOM 657 N ALA A 43 4.538 14.790 1.558 1.00 0.00 N ATOM 658 CA ALA A 43 4.162 15.304 2.904 1.00 0.00 C ATOM 659 C ALA A 43 3.200 16.478 2.781 1.00 0.00 C ATOM 660 CB ALA A 43 5.438 15.786 3.615 1.00 0.00 C ATOM 0 H ALA A 43 4.394 15.440 0.785 1.00 0.00 H new ATOM 0 HA ALA A 43 3.676 14.507 3.467 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.182 16.166 4.604 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.135 14.954 3.716 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.903 16.580 3.030 1.00 0.00 H new TER 666 ALA A 43