USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 357 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 Single : A 1 MET CE :methyl 174:sc= 0 (180deg=-0.0236) USER MOD Single : A 1 MET N :NH3+ 167:sc= 0.00934 (180deg=-1.3!) USER MOD Single : A 3 SER OG : rot 63:sc= 1.11 USER MOD Single : A 4 ASN : amide:sc= -6.86! K(o=-6.9!,f=-1.1) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -4.84! K(o=-4.8!,f=-2.2) USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= -0.104 (180deg=-0.758) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 149:sc= -0.341 (180deg=-1.57!) USER MOD Single : A 30 GLN : amide:sc= -0.381 X(o=-0.38,f=-0.46) USER MOD Single : A 31 GLN : amide:sc= -0.405 K(o=-0.41,f=0.83) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot -83:sc= 1.2 USER MOD Single : A 39 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.187) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.999 -3.318 -11.216 1.00 0.00 N ATOM 2 CA MET A 1 7.394 -4.122 -12.314 1.00 0.00 C ATOM 3 C MET A 1 6.576 -5.267 -11.720 1.00 0.00 C ATOM 4 O MET A 1 6.097 -6.141 -12.445 1.00 0.00 O ATOM 5 CB MET A 1 8.505 -4.682 -13.209 1.00 0.00 C ATOM 6 CG MET A 1 9.362 -3.534 -13.750 1.00 0.00 C ATOM 7 SD MET A 1 10.593 -3.063 -12.507 1.00 0.00 S ATOM 8 CE MET A 1 11.518 -1.893 -13.527 1.00 0.00 C ATOM 0 H1 MET A 1 8.723 -2.684 -11.609 1.00 0.00 H new ATOM 0 H2 MET A 1 7.260 -2.753 -10.751 1.00 0.00 H new ATOM 0 H3 MET A 1 8.437 -3.955 -10.520 1.00 0.00 H new ATOM 0 HA MET A 1 6.738 -3.489 -12.911 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.126 -5.376 -12.643 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.070 -5.244 -14.035 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.858 -3.839 -14.671 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.731 -2.679 -13.995 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.272 -1.396 -12.917 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.005 -2.427 -14.343 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.835 -1.149 -13.937 1.00 0.00 H new ATOM 20 N ILE A 2 6.417 -5.255 -10.398 1.00 0.00 N ATOM 21 CA ILE A 2 5.654 -6.296 -9.717 1.00 0.00 C ATOM 22 C ILE A 2 4.176 -6.208 -10.098 1.00 0.00 C ATOM 23 O ILE A 2 3.605 -5.118 -10.160 1.00 0.00 O ATOM 24 CB ILE A 2 5.822 -6.151 -8.197 1.00 0.00 C ATOM 25 CG1 ILE A 2 5.212 -7.368 -7.487 1.00 0.00 C ATOM 26 CG2 ILE A 2 5.123 -4.876 -7.714 1.00 0.00 C ATOM 27 CD1 ILE A 2 6.221 -8.520 -7.476 1.00 0.00 C ATOM 0 H ILE A 2 6.804 -4.540 -9.781 1.00 0.00 H new ATOM 0 HA ILE A 2 6.031 -7.271 -10.025 1.00 0.00 H new ATOM 0 HB ILE A 2 6.885 -6.090 -7.963 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.936 -7.104 -6.466 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.298 -7.677 -7.995 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.246 -4.780 -6.635 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.563 -4.010 -8.208 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.061 -4.930 -7.954 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.784 -9.382 -6.971 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.476 -8.790 -8.501 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.123 -8.209 -6.948 1.00 0.00 H new ATOM 39 N SER A 3 3.565 -7.363 -10.360 1.00 0.00 N ATOM 40 CA SER A 3 2.155 -7.405 -10.741 1.00 0.00 C ATOM 41 C SER A 3 1.567 -8.790 -10.478 1.00 0.00 C ATOM 42 O SER A 3 1.304 -9.557 -11.408 1.00 0.00 O ATOM 43 CB SER A 3 2.000 -7.041 -12.224 1.00 0.00 C ATOM 44 OG SER A 3 2.586 -8.057 -13.030 1.00 0.00 O ATOM 0 H SER A 3 4.020 -8.275 -10.316 1.00 0.00 H new ATOM 0 HA SER A 3 1.612 -6.679 -10.136 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.945 -6.929 -12.473 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.478 -6.082 -12.425 1.00 0.00 H new ATOM 0 HG SER A 3 2.113 -8.903 -12.885 1.00 0.00 H new ATOM 50 N ASN A 4 1.355 -9.104 -9.202 1.00 0.00 N ATOM 51 CA ASN A 4 0.793 -10.398 -8.822 1.00 0.00 C ATOM 52 C ASN A 4 0.000 -10.279 -7.519 1.00 0.00 C ATOM 53 O ASN A 4 -0.613 -9.244 -7.252 1.00 0.00 O ATOM 54 CB ASN A 4 1.916 -11.435 -8.665 1.00 0.00 C ATOM 55 CG ASN A 4 2.763 -11.117 -7.436 1.00 0.00 C ATOM 56 OD1 ASN A 4 3.066 -12.009 -6.643 1.00 0.00 O ATOM 57 ND2 ASN A 4 3.164 -9.894 -7.230 1.00 0.00 N ATOM 0 H ASN A 4 1.562 -8.485 -8.418 1.00 0.00 H new ATOM 0 HA ASN A 4 0.115 -10.726 -9.610 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.488 -12.433 -8.572 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.543 -11.439 -9.556 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.730 -9.674 -6.410 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.912 -9.157 -7.888 1.00 0.00 H new ATOM 64 N ALA A 5 0.016 -11.344 -6.716 1.00 0.00 N ATOM 65 CA ALA A 5 -0.706 -11.360 -5.443 1.00 0.00 C ATOM 66 C ALA A 5 -0.325 -10.163 -4.572 1.00 0.00 C ATOM 67 O ALA A 5 -1.052 -9.806 -3.642 1.00 0.00 O ATOM 68 CB ALA A 5 -0.396 -12.655 -4.687 1.00 0.00 C ATOM 0 H ALA A 5 0.520 -12.206 -6.924 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.772 -11.302 -5.662 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.936 -12.662 -3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.706 -13.510 -5.288 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.675 -12.716 -4.494 1.00 0.00 H new ATOM 74 N LYS A 6 0.815 -9.545 -4.877 1.00 0.00 N ATOM 75 CA LYS A 6 1.277 -8.389 -4.113 1.00 0.00 C ATOM 76 C LYS A 6 0.348 -7.199 -4.331 1.00 0.00 C ATOM 77 O LYS A 6 0.006 -6.485 -3.388 1.00 0.00 O ATOM 78 CB LYS A 6 2.700 -8.013 -4.541 1.00 0.00 C ATOM 79 CG LYS A 6 3.648 -9.186 -4.270 1.00 0.00 C ATOM 80 CD LYS A 6 4.135 -9.133 -2.819 1.00 0.00 C ATOM 81 CE LYS A 6 5.049 -10.330 -2.543 1.00 0.00 C ATOM 82 NZ LYS A 6 4.236 -11.482 -2.058 1.00 0.00 N ATOM 0 H LYS A 6 1.431 -9.823 -5.641 1.00 0.00 H new ATOM 0 HA LYS A 6 1.274 -8.651 -3.055 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.716 -7.757 -5.601 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.033 -7.130 -3.995 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.136 -10.130 -4.458 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.498 -9.143 -4.951 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.673 -8.202 -2.638 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.284 -9.147 -2.138 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.585 -10.607 -3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.799 -10.063 -1.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.860 -12.293 -1.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.744 -11.215 -1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.536 -11.743 -2.782 1.00 0.00 H new ATOM 96 N ILE A 7 -0.062 -6.998 -5.582 1.00 0.00 N ATOM 97 CA ILE A 7 -0.962 -5.898 -5.922 1.00 0.00 C ATOM 98 C ILE A 7 -2.228 -5.967 -5.074 1.00 0.00 C ATOM 99 O ILE A 7 -2.628 -4.980 -4.456 1.00 0.00 O ATOM 100 CB ILE A 7 -1.335 -5.968 -7.407 1.00 0.00 C ATOM 101 CG1 ILE A 7 -0.059 -5.966 -8.264 1.00 0.00 C ATOM 102 CG2 ILE A 7 -2.209 -4.765 -7.778 1.00 0.00 C ATOM 103 CD1 ILE A 7 0.817 -4.758 -7.907 1.00 0.00 C ATOM 0 H ILE A 7 0.213 -7.580 -6.374 1.00 0.00 H new ATOM 0 HA ILE A 7 -0.451 -4.956 -5.721 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.891 -6.887 -7.594 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.498 -6.889 -8.102 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.322 -5.934 -9.321 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.472 -4.818 -8.834 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.118 -4.776 -7.177 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.659 -3.843 -7.587 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.718 -4.768 -8.521 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.262 -3.838 -8.092 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.095 -4.808 -6.854 1.00 0.00 H new ATOM 115 N ALA A 8 -2.854 -7.140 -5.055 1.00 0.00 N ATOM 116 CA ALA A 8 -4.077 -7.335 -4.286 1.00 0.00 C ATOM 117 C ALA A 8 -3.839 -7.054 -2.804 1.00 0.00 C ATOM 118 O ALA A 8 -4.703 -6.512 -2.121 1.00 0.00 O ATOM 119 CB ALA A 8 -4.582 -8.768 -4.467 1.00 0.00 C ATOM 0 H ALA A 8 -2.536 -7.966 -5.561 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.828 -6.636 -4.653 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.496 -8.907 -3.890 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.787 -8.951 -5.522 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.823 -9.468 -4.119 1.00 0.00 H new ATOM 125 N ARG A 9 -2.664 -7.425 -2.309 1.00 0.00 N ATOM 126 CA ARG A 9 -2.339 -7.199 -0.903 1.00 0.00 C ATOM 127 C ARG A 9 -2.349 -5.707 -0.581 1.00 0.00 C ATOM 128 O ARG A 9 -3.023 -5.265 0.351 1.00 0.00 O ATOM 129 CB ARG A 9 -0.960 -7.787 -0.579 1.00 0.00 C ATOM 130 CG ARG A 9 -0.730 -7.776 0.940 1.00 0.00 C ATOM 131 CD ARG A 9 0.072 -6.530 1.337 1.00 0.00 C ATOM 132 NE ARG A 9 1.329 -6.476 0.594 1.00 0.00 N ATOM 133 CZ ARG A 9 2.440 -7.037 1.065 1.00 0.00 C ATOM 134 NH1 ARG A 9 2.428 -7.654 2.216 1.00 0.00 N ATOM 135 NH2 ARG A 9 3.544 -6.967 0.376 1.00 0.00 N ATOM 0 H ARG A 9 -1.928 -7.878 -2.851 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.095 -7.695 -0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.892 -8.807 -0.958 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.182 -7.208 -1.077 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.687 -7.785 1.462 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.194 -8.676 1.242 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.515 -5.633 1.138 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.275 -6.546 2.408 1.00 0.00 H new ATOM 0 HE ARG A 9 1.356 -5.997 -0.306 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.565 -7.707 2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.282 -8.083 2.574 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.555 -6.483 -0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.397 -7.396 0.735 1.00 0.00 H new ATOM 149 N ILE A 10 -1.583 -4.942 -1.352 1.00 0.00 N ATOM 150 CA ILE A 10 -1.489 -3.499 -1.147 1.00 0.00 C ATOM 151 C ILE A 10 -2.868 -2.831 -1.173 1.00 0.00 C ATOM 152 O ILE A 10 -3.276 -2.201 -0.198 1.00 0.00 O ATOM 153 CB ILE A 10 -0.597 -2.881 -2.229 1.00 0.00 C ATOM 154 CG1 ILE A 10 0.819 -3.464 -2.118 1.00 0.00 C ATOM 155 CG2 ILE A 10 -0.542 -1.360 -2.041 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.539 -3.310 -3.459 1.00 0.00 C ATOM 0 H ILE A 10 -1.018 -5.296 -2.124 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.053 -3.329 -0.162 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.008 -3.109 -3.213 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.375 -2.951 -1.333 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.770 -4.516 -1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.093 -0.921 -2.811 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.548 -0.947 -2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.132 -1.130 -1.058 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.545 -3.723 -3.382 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.986 -3.843 -4.232 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.600 -2.253 -3.720 1.00 0.00 H new ATOM 168 N ASN A 11 -3.565 -2.948 -2.303 1.00 0.00 N ATOM 169 CA ASN A 11 -4.881 -2.325 -2.456 1.00 0.00 C ATOM 170 C ASN A 11 -5.873 -2.813 -1.396 1.00 0.00 C ATOM 171 O ASN A 11 -6.782 -2.074 -1.008 1.00 0.00 O ATOM 172 CB ASN A 11 -5.429 -2.602 -3.864 1.00 0.00 C ATOM 173 CG ASN A 11 -6.398 -3.781 -3.847 1.00 0.00 C ATOM 174 OD1 ASN A 11 -7.585 -3.616 -4.128 1.00 0.00 O ATOM 175 ND2 ASN A 11 -5.959 -4.964 -3.534 1.00 0.00 N ATOM 0 H ASN A 11 -3.244 -3.465 -3.122 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.758 -1.251 -2.317 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.936 -1.714 -4.243 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.604 -2.813 -4.545 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.599 -5.758 -3.521 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.975 -5.098 -3.302 1.00 0.00 H new ATOM 182 N GLU A 12 -5.703 -4.049 -0.935 1.00 0.00 N ATOM 183 CA GLU A 12 -6.602 -4.605 0.075 1.00 0.00 C ATOM 184 C GLU A 12 -6.558 -3.769 1.350 1.00 0.00 C ATOM 185 O GLU A 12 -7.545 -3.129 1.716 1.00 0.00 O ATOM 186 CB GLU A 12 -6.217 -6.054 0.395 1.00 0.00 C ATOM 187 CG GLU A 12 -7.023 -7.007 -0.497 1.00 0.00 C ATOM 188 CD GLU A 12 -6.337 -8.371 -0.570 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.907 -8.856 0.464 1.00 0.00 O ATOM 190 OE2 GLU A 12 -6.255 -8.912 -1.661 1.00 0.00 O ATOM 0 H GLU A 12 -4.961 -4.679 -1.239 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.615 -4.586 -0.326 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -5.149 -6.202 0.232 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.412 -6.270 1.445 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.032 -7.120 -0.101 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.118 -6.586 -1.498 1.00 0.00 H new ATOM 197 N LEU A 13 -5.409 -3.783 2.022 1.00 0.00 N ATOM 198 CA LEU A 13 -5.246 -3.027 3.263 1.00 0.00 C ATOM 199 C LEU A 13 -5.440 -1.530 3.025 1.00 0.00 C ATOM 200 O LEU A 13 -5.812 -0.795 3.938 1.00 0.00 O ATOM 201 CB LEU A 13 -3.856 -3.293 3.862 1.00 0.00 C ATOM 202 CG LEU A 13 -2.786 -2.463 3.134 1.00 0.00 C ATOM 203 CD1 LEU A 13 -2.492 -1.185 3.926 1.00 0.00 C ATOM 204 CD2 LEU A 13 -1.494 -3.279 3.014 1.00 0.00 C ATOM 0 H LEU A 13 -4.582 -4.305 1.732 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.009 -3.359 3.967 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.858 -3.044 4.923 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.617 -4.354 3.784 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.155 -2.204 2.141 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.733 -0.601 3.405 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.404 -0.596 4.017 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.129 -1.448 4.920 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.737 -2.688 2.498 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.134 -3.539 4.009 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.690 -4.190 2.449 1.00 0.00 H new ATOM 216 N ALA A 14 -5.180 -1.085 1.796 1.00 0.00 N ATOM 217 CA ALA A 14 -5.321 0.329 1.451 1.00 0.00 C ATOM 218 C ALA A 14 -6.729 0.838 1.759 1.00 0.00 C ATOM 219 O ALA A 14 -6.919 1.624 2.686 1.00 0.00 O ATOM 220 CB ALA A 14 -5.013 0.547 -0.032 1.00 0.00 C ATOM 0 H ALA A 14 -4.872 -1.680 1.026 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.610 0.890 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.122 1.604 -0.275 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.991 0.230 -0.242 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.706 -0.037 -0.637 1.00 0.00 H new ATOM 226 N ALA A 15 -7.708 0.396 0.969 1.00 0.00 N ATOM 227 CA ALA A 15 -9.095 0.829 1.160 1.00 0.00 C ATOM 228 C ALA A 15 -9.630 0.415 2.531 1.00 0.00 C ATOM 229 O ALA A 15 -10.390 1.153 3.158 1.00 0.00 O ATOM 230 CB ALA A 15 -9.982 0.231 0.067 1.00 0.00 C ATOM 0 H ALA A 15 -7.570 -0.256 0.197 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.114 1.917 1.101 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.012 0.557 0.215 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.632 0.566 -0.909 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.935 -0.857 0.115 1.00 0.00 H new ATOM 236 N LYS A 16 -9.231 -0.768 2.987 1.00 0.00 N ATOM 237 CA LYS A 16 -9.674 -1.271 4.283 1.00 0.00 C ATOM 238 C LYS A 16 -9.209 -0.344 5.396 1.00 0.00 C ATOM 239 O LYS A 16 -10.022 0.237 6.115 1.00 0.00 O ATOM 240 CB LYS A 16 -9.123 -2.680 4.518 1.00 0.00 C ATOM 241 CG LYS A 16 -10.037 -3.704 3.842 1.00 0.00 C ATOM 242 CD LYS A 16 -9.302 -5.043 3.717 1.00 0.00 C ATOM 243 CE LYS A 16 -10.297 -6.156 3.369 1.00 0.00 C ATOM 244 NZ LYS A 16 -11.393 -5.611 2.518 1.00 0.00 N ATOM 0 H LYS A 16 -8.604 -1.394 2.481 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.763 -1.309 4.287 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.112 -2.758 4.117 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.059 -2.883 5.587 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.950 -3.831 4.423 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.334 -3.347 2.856 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.535 -4.976 2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.794 -5.277 4.653 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.785 -6.962 2.844 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.712 -6.583 4.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.926 -6.397 2.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.032 -5.035 3.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.987 -5.020 1.765 1.00 0.00 H new ATOM 258 N ALA A 17 -7.892 -0.207 5.523 1.00 0.00 N ATOM 259 CA ALA A 17 -7.313 0.660 6.541 1.00 0.00 C ATOM 260 C ALA A 17 -7.806 2.088 6.356 1.00 0.00 C ATOM 261 O ALA A 17 -7.730 2.903 7.273 1.00 0.00 O ATOM 262 CB ALA A 17 -5.786 0.625 6.459 1.00 0.00 C ATOM 0 H ALA A 17 -7.209 -0.684 4.935 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.624 0.300 7.522 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.365 1.277 7.225 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.436 -0.395 6.619 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.467 0.968 5.475 1.00 0.00 H new ATOM 268 N LYS A 18 -8.323 2.386 5.164 1.00 0.00 N ATOM 269 CA LYS A 18 -8.833 3.725 4.888 1.00 0.00 C ATOM 270 C LYS A 18 -10.111 3.970 5.681 1.00 0.00 C ATOM 271 O LYS A 18 -10.135 4.789 6.600 1.00 0.00 O ATOM 272 CB LYS A 18 -9.117 3.895 3.392 1.00 0.00 C ATOM 273 CG LYS A 18 -9.052 5.380 3.023 1.00 0.00 C ATOM 274 CD LYS A 18 -7.603 5.766 2.711 1.00 0.00 C ATOM 275 CE LYS A 18 -7.317 5.550 1.222 1.00 0.00 C ATOM 276 NZ LYS A 18 -7.684 6.779 0.463 1.00 0.00 N ATOM 0 H LYS A 18 -8.398 1.729 4.387 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.076 4.450 5.187 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.389 3.332 2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.101 3.492 3.150 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.687 5.579 2.159 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.432 5.987 3.845 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.430 6.809 2.976 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.920 5.166 3.313 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.262 5.319 1.073 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.886 4.697 0.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.490 6.633 -0.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.696 6.980 0.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.123 7.582 0.811 1.00 0.00 H new ATOM 290 N ALA A 19 -11.168 3.245 5.323 1.00 0.00 N ATOM 291 CA ALA A 19 -12.446 3.381 6.011 1.00 0.00 C ATOM 292 C ALA A 19 -12.407 2.672 7.362 1.00 0.00 C ATOM 293 O ALA A 19 -13.358 2.750 8.140 1.00 0.00 O ATOM 294 CB ALA A 19 -13.564 2.784 5.152 1.00 0.00 C ATOM 0 H ALA A 19 -11.164 2.562 4.565 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.638 4.441 6.176 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.517 2.888 5.671 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.611 3.310 4.199 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.362 1.728 4.974 1.00 0.00 H new ATOM 300 N GLY A 20 -11.300 1.982 7.632 1.00 0.00 N ATOM 301 CA GLY A 20 -11.144 1.260 8.889 1.00 0.00 C ATOM 302 C GLY A 20 -10.286 2.054 9.864 1.00 0.00 C ATOM 303 O GLY A 20 -10.798 2.649 10.813 1.00 0.00 O ATOM 0 H GLY A 20 -10.503 1.909 7.000 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.123 1.071 9.329 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -10.686 0.289 8.702 1.00 0.00 H new ATOM 307 N VAL A 21 -8.978 2.059 9.619 1.00 0.00 N ATOM 308 CA VAL A 21 -8.045 2.782 10.475 1.00 0.00 C ATOM 309 C VAL A 21 -6.646 2.769 9.860 1.00 0.00 C ATOM 310 O VAL A 21 -5.915 1.783 9.969 1.00 0.00 O ATOM 311 CB VAL A 21 -8.012 2.146 11.877 1.00 0.00 C ATOM 312 CG1 VAL A 21 -7.907 0.619 11.765 1.00 0.00 C ATOM 313 CG2 VAL A 21 -6.808 2.683 12.661 1.00 0.00 C ATOM 0 H VAL A 21 -8.542 1.571 8.836 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.380 3.816 10.564 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.933 2.403 12.400 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.885 0.182 12.763 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.769 0.234 11.219 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.993 0.355 11.233 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.788 2.231 13.652 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.889 2.435 12.131 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.890 3.766 12.758 1.00 0.00 H new ATOM 323 N ILE A 22 -6.284 3.872 9.210 1.00 0.00 N ATOM 324 CA ILE A 22 -4.971 3.977 8.580 1.00 0.00 C ATOM 325 C ILE A 22 -3.932 4.447 9.597 1.00 0.00 C ATOM 326 O ILE A 22 -4.036 5.542 10.152 1.00 0.00 O ATOM 327 CB ILE A 22 -5.025 4.946 7.386 1.00 0.00 C ATOM 328 CG1 ILE A 22 -3.638 5.039 6.731 1.00 0.00 C ATOM 329 CG2 ILE A 22 -5.459 6.341 7.850 1.00 0.00 C ATOM 330 CD1 ILE A 22 -3.292 3.713 6.049 1.00 0.00 C ATOM 0 H ILE A 22 -6.874 4.697 9.106 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.681 2.992 8.214 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.749 4.569 6.664 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.625 5.848 6.000 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.886 5.278 7.484 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.492 7.015 6.994 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.448 6.282 8.304 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.746 6.719 8.582 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.307 3.787 5.587 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.286 2.914 6.790 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.036 3.493 5.284 1.00 0.00 H new ATOM 342 N THR A 23 -2.932 3.599 9.835 1.00 0.00 N ATOM 343 CA THR A 23 -1.869 3.916 10.785 1.00 0.00 C ATOM 344 C THR A 23 -0.575 4.227 10.044 1.00 0.00 C ATOM 345 O THR A 23 -0.288 3.631 9.006 1.00 0.00 O ATOM 346 CB THR A 23 -1.642 2.730 11.732 1.00 0.00 C ATOM 347 OG1 THR A 23 -2.894 2.265 12.217 1.00 0.00 O ATOM 348 CG2 THR A 23 -0.767 3.164 12.913 1.00 0.00 C ATOM 0 H THR A 23 -2.837 2.689 9.384 1.00 0.00 H new ATOM 0 HA THR A 23 -2.169 4.790 11.363 1.00 0.00 H new ATOM 0 HB THR A 23 -1.139 1.930 11.189 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.750 1.506 12.820 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.610 2.317 13.581 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.196 3.517 12.542 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.263 3.968 13.457 1.00 0.00 H new ATOM 356 N GLU A 24 0.201 5.164 10.587 1.00 0.00 N ATOM 357 CA GLU A 24 1.471 5.556 9.975 1.00 0.00 C ATOM 358 C GLU A 24 2.304 4.323 9.633 1.00 0.00 C ATOM 359 O GLU A 24 3.074 4.328 8.671 1.00 0.00 O ATOM 360 CB GLU A 24 2.260 6.463 10.929 1.00 0.00 C ATOM 361 CG GLU A 24 1.361 7.591 11.451 1.00 0.00 C ATOM 362 CD GLU A 24 0.682 8.311 10.287 1.00 0.00 C ATOM 363 OE1 GLU A 24 1.306 9.190 9.716 1.00 0.00 O ATOM 364 OE2 GLU A 24 -0.451 7.973 9.985 1.00 0.00 O ATOM 0 H GLU A 24 -0.026 5.665 11.446 1.00 0.00 H new ATOM 0 HA GLU A 24 1.255 6.101 9.056 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.644 5.878 11.765 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.122 6.885 10.412 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.607 7.182 12.124 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.954 8.300 12.029 1.00 0.00 H new ATOM 371 N GLU A 25 2.138 3.268 10.429 1.00 0.00 N ATOM 372 CA GLU A 25 2.865 2.024 10.209 1.00 0.00 C ATOM 373 C GLU A 25 2.540 1.455 8.827 1.00 0.00 C ATOM 374 O GLU A 25 3.408 1.384 7.957 1.00 0.00 O ATOM 375 CB GLU A 25 2.489 1.010 11.294 1.00 0.00 C ATOM 376 CG GLU A 25 3.475 -0.162 11.278 1.00 0.00 C ATOM 377 CD GLU A 25 4.723 0.190 12.086 1.00 0.00 C ATOM 378 OE1 GLU A 25 5.540 0.943 11.580 1.00 0.00 O ATOM 379 OE2 GLU A 25 4.845 -0.296 13.198 1.00 0.00 O ATOM 0 H GLU A 25 1.507 3.252 11.230 1.00 0.00 H new ATOM 0 HA GLU A 25 3.935 2.226 10.259 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.498 1.491 12.272 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.475 0.646 11.128 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.002 -1.051 11.694 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.752 -0.400 10.251 1.00 0.00 H new ATOM 386 N GLU A 26 1.281 1.058 8.633 1.00 0.00 N ATOM 387 CA GLU A 26 0.853 0.507 7.350 1.00 0.00 C ATOM 388 C GLU A 26 0.928 1.576 6.266 1.00 0.00 C ATOM 389 O GLU A 26 1.341 1.301 5.141 1.00 0.00 O ATOM 390 CB GLU A 26 -0.580 -0.029 7.445 1.00 0.00 C ATOM 391 CG GLU A 26 -0.726 -0.906 8.694 1.00 0.00 C ATOM 392 CD GLU A 26 -1.560 -2.147 8.375 1.00 0.00 C ATOM 393 OE1 GLU A 26 -2.604 -1.997 7.757 1.00 0.00 O ATOM 394 OE2 GLU A 26 -1.145 -3.230 8.756 1.00 0.00 O ATOM 0 H GLU A 26 0.548 1.107 9.341 1.00 0.00 H new ATOM 0 HA GLU A 26 1.521 -0.315 7.092 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.286 0.800 7.488 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.821 -0.608 6.553 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.258 -1.204 9.055 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.200 -0.336 9.494 1.00 0.00 H new ATOM 401 N LYS A 27 0.534 2.801 6.616 1.00 0.00 N ATOM 402 CA LYS A 27 0.571 3.908 5.664 1.00 0.00 C ATOM 403 C LYS A 27 1.969 4.028 5.068 1.00 0.00 C ATOM 404 O LYS A 27 2.128 4.217 3.861 1.00 0.00 O ATOM 405 CB LYS A 27 0.184 5.219 6.355 1.00 0.00 C ATOM 406 CG LYS A 27 -0.376 6.201 5.321 1.00 0.00 C ATOM 407 CD LYS A 27 -0.543 7.582 5.963 1.00 0.00 C ATOM 408 CE LYS A 27 -1.408 8.466 5.063 1.00 0.00 C ATOM 409 NZ LYS A 27 -2.847 8.150 5.291 1.00 0.00 N ATOM 0 H LYS A 27 0.189 3.049 7.543 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.145 3.710 4.866 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.559 5.028 7.129 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.054 5.652 6.848 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.295 6.265 4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.336 5.844 4.947 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.005 7.484 6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.433 8.044 6.114 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.217 9.518 5.277 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.150 8.301 4.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.419 9.005 5.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.149 7.408 4.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.979 7.817 6.267 1.00 0.00 H new ATOM 423 N ALA A 28 2.980 3.897 5.924 1.00 0.00 N ATOM 424 CA ALA A 28 4.367 3.969 5.478 1.00 0.00 C ATOM 425 C ALA A 28 4.669 2.808 4.532 1.00 0.00 C ATOM 426 O ALA A 28 5.372 2.970 3.534 1.00 0.00 O ATOM 427 CB ALA A 28 5.305 3.915 6.688 1.00 0.00 C ATOM 0 H ALA A 28 2.865 3.741 6.925 1.00 0.00 H new ATOM 0 HA ALA A 28 4.524 4.909 4.948 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.340 3.969 6.349 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.095 4.756 7.349 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.149 2.981 7.228 1.00 0.00 H new ATOM 433 N GLU A 29 4.121 1.636 4.857 1.00 0.00 N ATOM 434 CA GLU A 29 4.320 0.442 4.038 1.00 0.00 C ATOM 435 C GLU A 29 3.844 0.683 2.607 1.00 0.00 C ATOM 436 O GLU A 29 4.652 0.757 1.680 1.00 0.00 O ATOM 437 CB GLU A 29 3.559 -0.743 4.647 1.00 0.00 C ATOM 438 CG GLU A 29 4.007 -2.048 3.976 1.00 0.00 C ATOM 439 CD GLU A 29 5.183 -2.663 4.736 1.00 0.00 C ATOM 440 OE1 GLU A 29 5.994 -1.911 5.255 1.00 0.00 O ATOM 441 OE2 GLU A 29 5.259 -3.880 4.784 1.00 0.00 O ATOM 0 H GLU A 29 3.537 1.489 5.680 1.00 0.00 H new ATOM 0 HA GLU A 29 5.386 0.213 4.015 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.744 -0.793 5.720 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.486 -0.605 4.514 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.176 -2.753 3.947 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.296 -1.853 2.943 1.00 0.00 H new ATOM 448 N GLN A 30 2.526 0.804 2.438 1.00 0.00 N ATOM 449 CA GLN A 30 1.946 1.039 1.116 1.00 0.00 C ATOM 450 C GLN A 30 2.662 2.190 0.412 1.00 0.00 C ATOM 451 O GLN A 30 2.924 2.121 -0.786 1.00 0.00 O ATOM 452 CB GLN A 30 0.446 1.354 1.228 1.00 0.00 C ATOM 453 CG GLN A 30 0.138 1.976 2.592 1.00 0.00 C ATOM 454 CD GLN A 30 -1.061 2.914 2.484 1.00 0.00 C ATOM 455 OE1 GLN A 30 -0.892 4.131 2.396 1.00 0.00 O ATOM 456 NE2 GLN A 30 -2.266 2.418 2.490 1.00 0.00 N ATOM 0 H GLN A 30 1.845 0.744 3.195 1.00 0.00 H new ATOM 0 HA GLN A 30 2.072 0.130 0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.150 2.038 0.433 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.136 0.442 1.096 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.069 1.191 3.319 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.007 2.525 2.954 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.402 1.410 2.563 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.073 3.038 2.422 1.00 0.00 H new ATOM 465 N GLN A 31 2.984 3.240 1.169 1.00 0.00 N ATOM 466 CA GLN A 31 3.679 4.397 0.606 1.00 0.00 C ATOM 467 C GLN A 31 4.993 3.962 -0.038 1.00 0.00 C ATOM 468 O GLN A 31 5.334 4.401 -1.137 1.00 0.00 O ATOM 469 CB GLN A 31 3.949 5.430 1.709 1.00 0.00 C ATOM 470 CG GLN A 31 4.855 6.550 1.180 1.00 0.00 C ATOM 471 CD GLN A 31 4.215 7.226 -0.030 1.00 0.00 C ATOM 472 OE1 GLN A 31 4.541 6.898 -1.172 1.00 0.00 O ATOM 473 NE2 GLN A 31 3.320 8.158 0.151 1.00 0.00 N ATOM 0 H GLN A 31 2.777 3.313 2.165 1.00 0.00 H new ATOM 0 HA GLN A 31 3.049 4.850 -0.159 1.00 0.00 H new ATOM 0 HB2 GLN A 31 3.007 5.851 2.061 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.420 4.945 2.564 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.030 7.286 1.965 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.827 6.140 0.904 1.00 0.00 H new ATOM 0 HE21 GLN A 31 3.050 8.429 1.097 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.890 8.615 -0.653 1.00 0.00 H new ATOM 482 N LYS A 32 5.722 3.086 0.652 1.00 0.00 N ATOM 483 CA LYS A 32 6.992 2.586 0.138 1.00 0.00 C ATOM 484 C LYS A 32 6.777 1.861 -1.190 1.00 0.00 C ATOM 485 O LYS A 32 7.288 2.285 -2.227 1.00 0.00 O ATOM 486 CB LYS A 32 7.629 1.631 1.154 1.00 0.00 C ATOM 487 CG LYS A 32 9.036 1.241 0.691 1.00 0.00 C ATOM 488 CD LYS A 32 9.578 0.116 1.581 1.00 0.00 C ATOM 489 CE LYS A 32 9.139 -1.240 1.021 1.00 0.00 C ATOM 490 NZ LYS A 32 9.614 -2.329 1.921 1.00 0.00 N ATOM 0 H LYS A 32 5.456 2.711 1.562 1.00 0.00 H new ATOM 0 HA LYS A 32 7.660 3.432 -0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.678 2.107 2.133 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.012 0.739 1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.010 0.915 -0.349 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.698 2.106 0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.666 0.167 1.626 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.210 0.236 2.600 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.053 -1.274 0.933 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.544 -1.380 0.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.315 -3.249 1.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.652 -2.300 1.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.207 -2.198 2.869 1.00 0.00 H new ATOM 504 N LEU A 33 6.014 0.768 -1.147 1.00 0.00 N ATOM 505 CA LEU A 33 5.731 -0.013 -2.350 1.00 0.00 C ATOM 506 C LEU A 33 5.121 0.870 -3.436 1.00 0.00 C ATOM 507 O LEU A 33 5.439 0.726 -4.617 1.00 0.00 O ATOM 508 CB LEU A 33 4.764 -1.157 -2.025 1.00 0.00 C ATOM 509 CG LEU A 33 5.333 -2.021 -0.892 1.00 0.00 C ATOM 510 CD1 LEU A 33 4.354 -3.155 -0.575 1.00 0.00 C ATOM 511 CD2 LEU A 33 6.679 -2.614 -1.320 1.00 0.00 C ATOM 0 H LEU A 33 5.583 0.406 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 33 6.672 -0.425 -2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.795 -0.753 -1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.600 -1.769 -2.912 1.00 0.00 H new ATOM 0 HG LEU A 33 5.477 -1.404 -0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.757 -3.770 0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.397 -2.734 -0.266 1.00 0.00 H new ATOM 0 HD13 LEU A 33 4.209 -3.770 -1.463 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.080 -3.227 -0.513 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.539 -3.230 -2.208 1.00 0.00 H new ATOM 0 HD23 LEU A 33 7.377 -1.807 -1.544 1.00 0.00 H new ATOM 523 N ARG A 34 4.240 1.780 -3.024 1.00 0.00 N ATOM 524 CA ARG A 34 3.577 2.688 -3.958 1.00 0.00 C ATOM 525 C ARG A 34 4.607 3.495 -4.743 1.00 0.00 C ATOM 526 O ARG A 34 4.544 3.569 -5.969 1.00 0.00 O ATOM 527 CB ARG A 34 2.648 3.632 -3.183 1.00 0.00 C ATOM 528 CG ARG A 34 2.087 4.714 -4.114 1.00 0.00 C ATOM 529 CD ARG A 34 0.702 5.153 -3.618 1.00 0.00 C ATOM 530 NE ARG A 34 0.460 6.554 -3.954 1.00 0.00 N ATOM 531 CZ ARG A 34 0.193 6.931 -5.204 1.00 0.00 C ATOM 532 NH1 ARG A 34 0.135 6.044 -6.160 1.00 0.00 N ATOM 533 NH2 ARG A 34 -0.016 8.189 -5.472 1.00 0.00 N ATOM 0 H ARG A 34 3.969 1.908 -2.049 1.00 0.00 H new ATOM 0 HA ARG A 34 2.990 2.101 -4.665 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.830 3.064 -2.740 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.194 4.097 -2.362 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.762 5.569 -4.142 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.015 4.331 -5.132 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.068 4.526 -4.068 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.635 5.015 -2.539 1.00 0.00 H new ATOM 0 HE ARG A 34 0.496 7.258 -3.217 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.294 5.058 -5.952 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.070 6.337 -7.115 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.025 8.883 -4.726 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.220 8.480 -6.428 1.00 0.00 H new ATOM 547 N GLN A 35 5.554 4.095 -4.028 1.00 0.00 N ATOM 548 CA GLN A 35 6.592 4.895 -4.669 1.00 0.00 C ATOM 549 C GLN A 35 7.414 4.047 -5.637 1.00 0.00 C ATOM 550 O GLN A 35 7.708 4.474 -6.753 1.00 0.00 O ATOM 551 CB GLN A 35 7.513 5.502 -3.606 1.00 0.00 C ATOM 552 CG GLN A 35 8.661 6.258 -4.284 1.00 0.00 C ATOM 553 CD GLN A 35 9.438 7.063 -3.250 1.00 0.00 C ATOM 554 OE1 GLN A 35 10.128 6.492 -2.405 1.00 0.00 O ATOM 555 NE2 GLN A 35 9.370 8.366 -3.269 1.00 0.00 N ATOM 0 H GLN A 35 5.624 4.043 -3.012 1.00 0.00 H new ATOM 0 HA GLN A 35 6.109 5.693 -5.233 1.00 0.00 H new ATOM 0 HB2 GLN A 35 6.948 6.179 -2.966 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.912 4.716 -2.965 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.326 5.554 -4.783 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.266 6.923 -5.052 1.00 0.00 H new ATOM 0 HE21 GLN A 35 8.798 8.837 -3.970 1.00 0.00 H new ATOM 0 HE22 GLN A 35 9.889 8.914 -2.583 1.00 0.00 H new ATOM 564 N GLU A 36 7.784 2.845 -5.202 1.00 0.00 N ATOM 565 CA GLU A 36 8.576 1.950 -6.040 1.00 0.00 C ATOM 566 C GLU A 36 7.778 1.500 -7.265 1.00 0.00 C ATOM 567 O GLU A 36 8.273 1.556 -8.390 1.00 0.00 O ATOM 568 CB GLU A 36 9.014 0.726 -5.235 1.00 0.00 C ATOM 569 CG GLU A 36 9.770 -0.243 -6.153 1.00 0.00 C ATOM 570 CD GLU A 36 10.743 -1.102 -5.346 1.00 0.00 C ATOM 571 OE1 GLU A 36 11.429 -0.555 -4.496 1.00 0.00 O ATOM 572 OE2 GLU A 36 10.790 -2.295 -5.593 1.00 0.00 O ATOM 0 H GLU A 36 7.550 2.471 -4.282 1.00 0.00 H new ATOM 0 HA GLU A 36 9.457 2.495 -6.379 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.652 1.032 -4.406 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.144 0.231 -4.802 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.061 -0.883 -6.678 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.315 0.318 -6.912 1.00 0.00 H new ATOM 579 N TYR A 37 6.547 1.047 -7.034 1.00 0.00 N ATOM 580 CA TYR A 37 5.690 0.582 -8.123 1.00 0.00 C ATOM 581 C TYR A 37 5.623 1.621 -9.242 1.00 0.00 C ATOM 582 O TYR A 37 5.667 1.274 -10.422 1.00 0.00 O ATOM 583 CB TYR A 37 4.280 0.303 -7.588 1.00 0.00 C ATOM 584 CG TYR A 37 3.340 0.004 -8.735 1.00 0.00 C ATOM 585 CD1 TYR A 37 3.458 -1.198 -9.446 1.00 0.00 C ATOM 586 CD2 TYR A 37 2.347 0.929 -9.085 1.00 0.00 C ATOM 587 CE1 TYR A 37 2.583 -1.475 -10.504 1.00 0.00 C ATOM 588 CE2 TYR A 37 1.474 0.652 -10.144 1.00 0.00 C ATOM 589 CZ TYR A 37 1.592 -0.551 -10.852 1.00 0.00 C ATOM 590 OH TYR A 37 0.731 -0.827 -11.894 1.00 0.00 O ATOM 0 H TYR A 37 6.123 0.992 -6.108 1.00 0.00 H new ATOM 0 HA TYR A 37 6.114 -0.336 -8.530 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.304 -0.540 -6.898 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.919 1.164 -7.026 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.224 -1.911 -9.178 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.255 1.856 -8.538 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.673 -2.402 -11.051 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.710 1.366 -10.415 1.00 0.00 H new ATOM 0 HH TYR A 37 1.160 -0.592 -12.743 1.00 0.00 H new ATOM 600 N LEU A 38 5.515 2.892 -8.861 1.00 0.00 N ATOM 601 CA LEU A 38 5.443 3.973 -9.841 1.00 0.00 C ATOM 602 C LEU A 38 6.677 3.963 -10.738 1.00 0.00 C ATOM 603 O LEU A 38 6.576 4.161 -11.949 1.00 0.00 O ATOM 604 CB LEU A 38 5.333 5.326 -9.123 1.00 0.00 C ATOM 605 CG LEU A 38 3.870 5.791 -9.086 1.00 0.00 C ATOM 606 CD1 LEU A 38 3.409 6.169 -10.498 1.00 0.00 C ATOM 607 CD2 LEU A 38 2.981 4.666 -8.543 1.00 0.00 C ATOM 0 H LEU A 38 5.476 3.197 -7.888 1.00 0.00 H new ATOM 0 HA LEU A 38 4.559 3.822 -10.460 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.720 5.239 -8.108 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.945 6.068 -9.635 1.00 0.00 H new ATOM 0 HG LEU A 38 3.791 6.661 -8.435 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.370 6.498 -10.466 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.034 6.976 -10.881 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.495 5.302 -11.153 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.944 5.001 -8.519 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.065 3.792 -9.189 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.301 4.404 -7.535 1.00 0.00 H new ATOM 619 N LYS A 39 7.839 3.721 -10.136 1.00 0.00 N ATOM 620 CA LYS A 39 9.087 3.674 -10.890 1.00 0.00 C ATOM 621 C LYS A 39 9.070 2.500 -11.863 1.00 0.00 C ATOM 622 O LYS A 39 9.636 2.574 -12.955 1.00 0.00 O ATOM 623 CB LYS A 39 10.273 3.528 -9.931 1.00 0.00 C ATOM 624 CG LYS A 39 10.402 4.791 -9.076 1.00 0.00 C ATOM 625 CD LYS A 39 11.336 5.785 -9.769 1.00 0.00 C ATOM 626 CE LYS A 39 11.030 7.200 -9.278 1.00 0.00 C ATOM 627 NZ LYS A 39 11.235 7.269 -7.804 1.00 0.00 N ATOM 0 H LYS A 39 7.942 3.556 -9.135 1.00 0.00 H new ATOM 0 HA LYS A 39 9.190 4.602 -11.452 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.131 2.657 -9.291 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.191 3.363 -10.495 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.421 5.242 -8.925 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.791 4.537 -8.090 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.375 5.532 -9.558 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.208 5.728 -10.850 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.678 7.919 -9.780 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.003 7.469 -9.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.278 8.264 -7.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.444 6.797 -7.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.126 6.794 -7.555 1.00 0.00 H new ATOM 641 N GLY A 40 8.411 1.417 -11.454 1.00 0.00 N ATOM 642 CA GLY A 40 8.312 0.223 -12.287 1.00 0.00 C ATOM 643 C GLY A 40 7.017 0.221 -13.096 1.00 0.00 C ATOM 644 O GLY A 40 6.709 -0.753 -13.785 1.00 0.00 O ATOM 0 H GLY A 40 7.939 1.343 -10.553 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.166 0.176 -12.963 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.353 -0.667 -11.659 1.00 0.00 H new ATOM 648 N PHE A 41 6.261 1.316 -13.004 1.00 0.00 N ATOM 649 CA PHE A 41 4.994 1.435 -13.722 1.00 0.00 C ATOM 650 C PHE A 41 4.412 2.834 -13.542 1.00 0.00 C ATOM 651 O PHE A 41 3.506 3.042 -12.733 1.00 0.00 O ATOM 652 CB PHE A 41 3.995 0.395 -13.200 1.00 0.00 C ATOM 653 CG PHE A 41 2.915 0.163 -14.233 1.00 0.00 C ATOM 654 CD1 PHE A 41 3.188 -0.604 -15.373 1.00 0.00 C ATOM 655 CD2 PHE A 41 1.641 0.713 -14.047 1.00 0.00 C ATOM 656 CE1 PHE A 41 2.185 -0.818 -16.327 1.00 0.00 C ATOM 657 CE2 PHE A 41 0.640 0.498 -15.000 1.00 0.00 C ATOM 658 CZ PHE A 41 0.911 -0.267 -16.140 1.00 0.00 C ATOM 0 H PHE A 41 6.504 2.131 -12.440 1.00 0.00 H new ATOM 0 HA PHE A 41 5.179 1.259 -14.782 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.510 -0.541 -12.982 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.551 0.740 -12.266 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.170 -1.030 -15.516 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.431 1.303 -13.167 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.394 -1.408 -17.207 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.343 0.923 -14.856 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.138 -0.433 -16.876 1.00 0.00 H new ATOM 668 N ARG A 42 4.940 3.789 -14.301 1.00 0.00 N ATOM 669 CA ARG A 42 4.465 5.167 -14.219 1.00 0.00 C ATOM 670 C ARG A 42 3.104 5.296 -14.892 1.00 0.00 C ATOM 671 O ARG A 42 2.124 5.694 -14.261 1.00 0.00 O ATOM 672 CB ARG A 42 5.465 6.108 -14.897 1.00 0.00 C ATOM 673 CG ARG A 42 4.988 7.559 -14.758 1.00 0.00 C ATOM 674 CD ARG A 42 5.091 8.004 -13.295 1.00 0.00 C ATOM 675 NE ARG A 42 5.817 9.267 -13.203 1.00 0.00 N ATOM 676 CZ ARG A 42 7.149 9.307 -13.230 1.00 0.00 C ATOM 677 NH1 ARG A 42 7.837 8.203 -13.334 1.00 0.00 N ATOM 678 NH2 ARG A 42 7.768 10.452 -13.153 1.00 0.00 N ATOM 0 H ARG A 42 5.691 3.637 -14.975 1.00 0.00 H new ATOM 0 HA ARG A 42 4.370 5.440 -13.168 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.450 5.994 -14.444 1.00 0.00 H new ATOM 0 HB3 ARG A 42 5.566 5.848 -15.951 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.592 8.211 -15.389 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.958 7.647 -15.102 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.093 8.118 -12.871 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.601 7.239 -12.710 1.00 0.00 H new ATOM 0 HE ARG A 42 5.293 10.138 -13.116 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.356 7.306 -13.395 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.856 8.237 -13.354 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.233 11.317 -13.072 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.787 10.483 -13.174 1.00 0.00 H new TER 692 ARG A 42