USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 509 hydrogens (10 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: B 16 ASN : amide:sc= -7.44! C(o=-7.1!,f=-9.4!) USER MOD Set 1.2: B 20 LYS NZ :NH3+ 138:sc= 0.335 (180deg=-0.00961) USER MOD Set 2.1: A 21 GLN : amide:sc= -1.19 K(o=-1.2,f=-5.4!) USER MOD Set 2.2: A 25 GLN : amide:sc= 0 X(o=-1.2,f=-1.3) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.031) USER MOD Single : A 16 ASN : amide:sc= -3.79! C(o=-3.8!,f=-3.4!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 3 GLN : amide:sc= -0.689 X(o=-0.69,f=-0.74) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -0.278 K(o=-0.28,f=-1.8!) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : B 22 LYS NZ :NH3+ 155:sc= -0.138 (180deg=-0.855) USER MOD Single : B 24 GLN : amide:sc= -0.307 K(o=-0.31,f=-2.2!) USER MOD Single : B 28 HIS : no HE2:sc= 0.886 K(o=0.89,f=-3.9!) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -17.808 5.790 -6.043 1.00 0.00 C HETATM 2 O ACE A 0 -18.844 6.020 -5.420 1.00 0.00 O HETATM 3 CH3 ACE A 0 -16.676 6.813 -6.081 1.00 0.00 C HETATM 0 H1 ACE A 0 -15.773 6.373 -5.657 1.00 0.00 H new HETATM 0 H2 ACE A 0 -16.486 7.107 -7.113 1.00 0.00 H new HETATM 0 H3 ACE A 0 -16.959 7.691 -5.500 1.00 0.00 H new ATOM 7 N GLU A 1 -17.600 4.660 -6.712 1.00 0.00 N ATOM 8 CA GLU A 1 -18.599 3.603 -6.754 1.00 0.00 C ATOM 9 C GLU A 1 -18.396 2.624 -5.605 1.00 0.00 C ATOM 10 O GLU A 1 -17.269 2.365 -5.186 1.00 0.00 O ATOM 11 CB GLU A 1 -18.531 2.861 -8.090 1.00 0.00 C ATOM 12 CG GLU A 1 -19.805 2.104 -8.430 1.00 0.00 C ATOM 13 CD GLU A 1 -19.589 1.052 -9.500 1.00 0.00 C ATOM 14 OE1 GLU A 1 -19.380 1.430 -10.672 1.00 0.00 O ATOM 15 OE2 GLU A 1 -19.631 -0.152 -9.167 1.00 0.00 O ATOM 0 H GLU A 1 -16.747 4.455 -7.232 1.00 0.00 H new ATOM 0 HA GLU A 1 -19.583 4.060 -6.651 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -18.321 3.578 -8.884 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -17.697 2.160 -8.065 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.191 1.627 -7.529 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.564 2.810 -8.767 1.00 0.00 H new ATOM 22 N VAL A 2 -19.498 2.085 -5.099 1.00 0.00 N ATOM 23 CA VAL A 2 -19.453 1.133 -3.995 1.00 0.00 C ATOM 24 C VAL A 2 -18.520 -0.032 -4.307 1.00 0.00 C ATOM 25 O VAL A 2 -17.631 -0.357 -3.519 1.00 0.00 O ATOM 26 CB VAL A 2 -20.854 0.580 -3.671 1.00 0.00 C ATOM 27 CG1 VAL A 2 -20.815 -0.281 -2.418 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.852 1.717 -3.515 1.00 0.00 C ATOM 0 H VAL A 2 -20.438 2.292 -5.437 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.074 1.675 -3.129 1.00 0.00 H new ATOM 0 HB VAL A 2 -21.177 -0.047 -4.502 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -21.814 -0.662 -2.207 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -20.133 -1.117 -2.572 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -20.469 0.318 -1.576 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.836 1.308 -3.286 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.534 2.372 -2.704 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.902 2.287 -4.443 1.00 0.00 H new ATOM 38 N ALA A 3 -18.726 -0.658 -5.461 1.00 0.00 N ATOM 39 CA ALA A 3 -17.900 -1.785 -5.877 1.00 0.00 C ATOM 40 C ALA A 3 -16.430 -1.391 -5.944 1.00 0.00 C ATOM 41 O ALA A 3 -15.549 -2.175 -5.587 1.00 0.00 O ATOM 42 CB ALA A 3 -18.369 -2.316 -7.224 1.00 0.00 C ATOM 0 H ALA A 3 -19.458 -0.404 -6.125 1.00 0.00 H new ATOM 0 HA ALA A 3 -18.004 -2.574 -5.133 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.743 -3.157 -7.522 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.405 -2.645 -7.145 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.295 -1.527 -7.972 1.00 0.00 H new ATOM 48 N GLN A 4 -16.171 -0.169 -6.399 1.00 0.00 N ATOM 49 CA GLN A 4 -14.806 0.333 -6.511 1.00 0.00 C ATOM 50 C GLN A 4 -14.111 0.325 -5.153 1.00 0.00 C ATOM 51 O GLN A 4 -12.913 0.052 -5.060 1.00 0.00 O ATOM 52 CB GLN A 4 -14.808 1.749 -7.090 1.00 0.00 C ATOM 53 CG GLN A 4 -14.634 1.789 -8.599 1.00 0.00 C ATOM 54 CD GLN A 4 -13.177 1.838 -9.015 1.00 0.00 C ATOM 55 OE1 GLN A 4 -12.534 2.886 -8.946 1.00 0.00 O ATOM 56 NE2 GLN A 4 -12.648 0.701 -9.453 1.00 0.00 N ATOM 0 H GLN A 4 -16.889 0.492 -6.696 1.00 0.00 H new ATOM 0 HA GLN A 4 -14.256 -0.325 -7.183 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -15.746 2.239 -6.828 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -14.007 2.324 -6.625 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -15.105 0.910 -9.039 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -15.152 2.661 -8.998 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -13.218 -0.144 -9.494 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.672 0.673 -9.749 1.00 0.00 H new ATOM 65 N LEU A 5 -14.869 0.625 -4.102 1.00 0.00 N ATOM 66 CA LEU A 5 -14.323 0.651 -2.750 1.00 0.00 C ATOM 67 C LEU A 5 -13.868 -0.741 -2.324 1.00 0.00 C ATOM 68 O LEU A 5 -12.777 -0.910 -1.780 1.00 0.00 O ATOM 69 CB LEU A 5 -15.364 1.185 -1.762 1.00 0.00 C ATOM 70 CG LEU A 5 -16.232 2.335 -2.285 1.00 0.00 C ATOM 71 CD1 LEU A 5 -17.062 2.933 -1.157 1.00 0.00 C ATOM 72 CD2 LEU A 5 -15.368 3.404 -2.940 1.00 0.00 C ATOM 0 H LEU A 5 -15.861 0.853 -4.161 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.459 1.316 -2.747 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.017 0.363 -1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.849 1.521 -0.862 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.912 1.937 -3.038 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.672 3.748 -1.547 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.710 2.165 -0.735 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.399 3.315 -0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -16.003 4.212 -3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.662 3.799 -2.210 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.820 2.968 -3.775 1.00 0.00 H new ATOM 84 N GLU A 6 -14.712 -1.737 -2.576 1.00 0.00 N ATOM 85 CA GLU A 6 -14.396 -3.115 -2.220 1.00 0.00 C ATOM 86 C GLU A 6 -13.173 -3.604 -2.986 1.00 0.00 C ATOM 87 O GLU A 6 -12.310 -4.283 -2.430 1.00 0.00 O ATOM 88 CB GLU A 6 -15.593 -4.025 -2.506 1.00 0.00 C ATOM 89 CG GLU A 6 -16.880 -3.565 -1.841 1.00 0.00 C ATOM 90 CD GLU A 6 -17.789 -4.719 -1.469 1.00 0.00 C ATOM 91 OE1 GLU A 6 -17.351 -5.589 -0.686 1.00 0.00 O ATOM 92 OE2 GLU A 6 -18.936 -4.754 -1.960 1.00 0.00 O ATOM 0 H GLU A 6 -15.620 -1.615 -3.025 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.172 -3.149 -1.154 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.749 -4.078 -3.583 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -15.360 -5.035 -2.168 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.637 -2.995 -0.944 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -17.411 -2.891 -2.513 1.00 0.00 H new ATOM 99 N LYS A 7 -13.104 -3.251 -4.266 1.00 0.00 N ATOM 100 CA LYS A 7 -11.985 -3.652 -5.110 1.00 0.00 C ATOM 101 C LYS A 7 -10.727 -2.873 -4.742 1.00 0.00 C ATOM 102 O LYS A 7 -9.613 -3.380 -4.861 1.00 0.00 O ATOM 103 CB LYS A 7 -12.320 -3.431 -6.586 1.00 0.00 C ATOM 104 CG LYS A 7 -13.740 -3.831 -6.959 1.00 0.00 C ATOM 105 CD LYS A 7 -13.761 -4.813 -8.119 1.00 0.00 C ATOM 106 CE LYS A 7 -13.116 -4.220 -9.362 1.00 0.00 C ATOM 107 NZ LYS A 7 -13.304 -5.091 -10.555 1.00 0.00 N ATOM 0 H LYS A 7 -13.810 -2.688 -4.741 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.801 -4.714 -4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.173 -2.379 -6.829 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.620 -4.000 -7.197 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.231 -4.278 -6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.311 -2.941 -7.225 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.236 -5.725 -7.835 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.791 -5.094 -8.341 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.544 -3.237 -9.559 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.051 -4.074 -9.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.850 -4.651 -11.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -12.873 -6.021 -10.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.320 -5.210 -10.741 1.00 0.00 H new ATOM 121 N GLU A 8 -10.917 -1.637 -4.291 1.00 0.00 N ATOM 122 CA GLU A 8 -9.799 -0.787 -3.902 1.00 0.00 C ATOM 123 C GLU A 8 -8.973 -1.443 -2.800 1.00 0.00 C ATOM 124 O GLU A 8 -7.786 -1.154 -2.645 1.00 0.00 O ATOM 125 CB GLU A 8 -10.307 0.576 -3.434 1.00 0.00 C ATOM 126 CG GLU A 8 -9.222 1.636 -3.360 1.00 0.00 C ATOM 127 CD GLU A 8 -9.769 3.008 -3.014 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.443 3.132 -1.970 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.523 3.957 -3.788 1.00 0.00 O ATOM 0 H GLU A 8 -11.834 -1.203 -4.186 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.160 -0.648 -4.774 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.089 0.916 -4.113 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.764 0.466 -2.450 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.484 1.344 -2.612 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.703 1.687 -4.317 1.00 0.00 H new ATOM 136 N VAL A 9 -9.607 -2.332 -2.038 1.00 0.00 N ATOM 137 CA VAL A 9 -8.926 -3.032 -0.956 1.00 0.00 C ATOM 138 C VAL A 9 -8.007 -4.115 -1.509 1.00 0.00 C ATOM 139 O VAL A 9 -6.796 -4.088 -1.290 1.00 0.00 O ATOM 140 CB VAL A 9 -9.934 -3.663 0.027 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.219 -4.492 1.086 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.786 -2.586 0.679 1.00 0.00 C ATOM 0 H VAL A 9 -10.589 -2.583 -2.151 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.330 -2.296 -0.417 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.587 -4.328 -0.538 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.953 -4.925 1.766 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.655 -5.291 0.604 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.536 -3.854 1.648 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.492 -3.048 1.369 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.144 -1.895 1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.334 -2.041 -0.089 1.00 0.00 H new ATOM 152 N ALA A 10 -8.589 -5.065 -2.234 1.00 0.00 N ATOM 153 CA ALA A 10 -7.820 -6.153 -2.825 1.00 0.00 C ATOM 154 C ALA A 10 -6.694 -5.612 -3.700 1.00 0.00 C ATOM 155 O ALA A 10 -5.686 -6.284 -3.920 1.00 0.00 O ATOM 156 CB ALA A 10 -8.732 -7.062 -3.638 1.00 0.00 C ATOM 0 H ALA A 10 -9.590 -5.103 -2.426 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.373 -6.733 -2.017 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.145 -7.870 -4.074 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.501 -7.481 -2.989 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.204 -6.486 -4.434 1.00 0.00 H new ATOM 162 N GLN A 11 -6.871 -4.388 -4.191 1.00 0.00 N ATOM 163 CA GLN A 11 -5.870 -3.752 -5.037 1.00 0.00 C ATOM 164 C GLN A 11 -4.607 -3.437 -4.241 1.00 0.00 C ATOM 165 O GLN A 11 -3.514 -3.876 -4.597 1.00 0.00 O ATOM 166 CB GLN A 11 -6.438 -2.470 -5.653 1.00 0.00 C ATOM 167 CG GLN A 11 -5.441 -1.713 -6.517 1.00 0.00 C ATOM 168 CD GLN A 11 -5.004 -2.507 -7.733 1.00 0.00 C ATOM 169 OE1 GLN A 11 -3.810 -2.663 -7.989 1.00 0.00 O ATOM 170 NE2 GLN A 11 -5.971 -3.010 -8.490 1.00 0.00 N ATOM 0 H GLN A 11 -7.699 -3.818 -4.016 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.607 -4.445 -5.836 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.310 -2.723 -6.256 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.783 -1.815 -4.853 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.887 -0.773 -6.842 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.566 -1.460 -5.919 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.948 -2.855 -8.239 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.738 -3.551 -9.323 1.00 0.00 H new ATOM 179 N LEU A 12 -4.764 -2.677 -3.160 1.00 0.00 N ATOM 180 CA LEU A 12 -3.631 -2.311 -2.318 1.00 0.00 C ATOM 181 C LEU A 12 -3.114 -3.518 -1.545 1.00 0.00 C ATOM 182 O LEU A 12 -1.927 -3.612 -1.246 1.00 0.00 O ATOM 183 CB LEU A 12 -4.020 -1.200 -1.344 1.00 0.00 C ATOM 184 CG LEU A 12 -4.541 0.081 -1.996 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.164 0.991 -0.951 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.417 0.798 -2.729 1.00 0.00 C ATOM 0 H LEU A 12 -5.661 -2.305 -2.848 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.836 -1.948 -2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.785 -1.582 -0.668 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.151 -0.952 -0.735 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.309 -0.186 -2.722 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.530 1.899 -1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.994 0.476 -0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.415 1.253 -0.203 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.804 1.708 -3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.628 1.055 -2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.013 0.145 -3.503 1.00 0.00 H new ATOM 198 N GLU A 13 -4.012 -4.441 -1.220 1.00 0.00 N ATOM 199 CA GLU A 13 -3.633 -5.639 -0.482 1.00 0.00 C ATOM 200 C GLU A 13 -2.587 -6.440 -1.253 1.00 0.00 C ATOM 201 O GLU A 13 -1.784 -7.161 -0.662 1.00 0.00 O ATOM 202 CB GLU A 13 -4.862 -6.505 -0.205 1.00 0.00 C ATOM 203 CG GLU A 13 -5.614 -6.105 1.054 1.00 0.00 C ATOM 204 CD GLU A 13 -6.890 -6.899 1.248 1.00 0.00 C ATOM 205 OE1 GLU A 13 -7.467 -7.353 0.237 1.00 0.00 O ATOM 206 OE2 GLU A 13 -7.314 -7.068 2.410 1.00 0.00 O ATOM 0 H GLU A 13 -5.003 -4.383 -1.455 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.199 -5.331 0.469 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.539 -6.445 -1.057 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.551 -7.546 -0.118 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.967 -6.247 1.920 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.855 -5.043 1.007 1.00 0.00 H new ATOM 213 N ALA A 14 -2.602 -6.304 -2.576 1.00 0.00 N ATOM 214 CA ALA A 14 -1.652 -7.010 -3.427 1.00 0.00 C ATOM 215 C ALA A 14 -0.393 -6.178 -3.646 1.00 0.00 C ATOM 216 O ALA A 14 0.715 -6.712 -3.701 1.00 0.00 O ATOM 217 CB ALA A 14 -2.297 -7.357 -4.761 1.00 0.00 C ATOM 0 H ALA A 14 -3.261 -5.712 -3.081 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.364 -7.933 -2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.577 -7.884 -5.387 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.165 -7.994 -4.591 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.612 -6.442 -5.262 1.00 0.00 H new ATOM 223 N GLU A 15 -0.571 -4.866 -3.770 1.00 0.00 N ATOM 224 CA GLU A 15 0.550 -3.957 -3.981 1.00 0.00 C ATOM 225 C GLU A 15 1.251 -3.646 -2.663 1.00 0.00 C ATOM 226 O GLU A 15 2.459 -3.842 -2.529 1.00 0.00 O ATOM 227 CB GLU A 15 0.069 -2.661 -4.637 1.00 0.00 C ATOM 228 CG GLU A 15 1.196 -1.810 -5.198 1.00 0.00 C ATOM 229 CD GLU A 15 0.739 -0.910 -6.330 1.00 0.00 C ATOM 230 OE1 GLU A 15 0.080 0.113 -6.046 1.00 0.00 O ATOM 231 OE2 GLU A 15 1.038 -1.228 -7.501 1.00 0.00 O ATOM 0 H GLU A 15 -1.482 -4.409 -3.728 1.00 0.00 H new ATOM 0 HA GLU A 15 1.263 -4.446 -4.645 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.625 -2.906 -5.441 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.486 -2.076 -3.904 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.617 -1.198 -4.400 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.994 -2.460 -5.555 1.00 0.00 H new ATOM 238 N ASN A 16 0.483 -3.162 -1.690 1.00 0.00 N ATOM 239 CA ASN A 16 1.025 -2.826 -0.377 1.00 0.00 C ATOM 240 C ASN A 16 1.851 -3.980 0.187 1.00 0.00 C ATOM 241 O ASN A 16 2.843 -3.766 0.882 1.00 0.00 O ATOM 242 CB ASN A 16 -0.111 -2.473 0.586 1.00 0.00 C ATOM 243 CG ASN A 16 0.390 -2.135 1.977 1.00 0.00 C ATOM 244 OD1 ASN A 16 1.587 -1.939 2.188 1.00 0.00 O ATOM 245 ND2 ASN A 16 -0.527 -2.068 2.934 1.00 0.00 N ATOM 0 H ASN A 16 -0.518 -2.994 -1.787 1.00 0.00 H new ATOM 0 HA ASN A 16 1.680 -1.962 -0.490 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.669 -1.625 0.189 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.805 -3.311 0.647 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.251 -1.846 3.891 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.508 -2.238 2.713 1.00 0.00 H new ATOM 252 N TYR A 17 1.432 -5.203 -0.121 1.00 0.00 N ATOM 253 CA TYR A 17 2.129 -6.393 0.351 1.00 0.00 C ATOM 254 C TYR A 17 3.384 -6.653 -0.478 1.00 0.00 C ATOM 255 O TYR A 17 4.434 -7.004 0.060 1.00 0.00 O ATOM 256 CB TYR A 17 1.196 -7.607 0.287 1.00 0.00 C ATOM 257 CG TYR A 17 1.893 -8.930 0.522 1.00 0.00 C ATOM 258 CD1 TYR A 17 2.559 -9.184 1.714 1.00 0.00 C ATOM 259 CD2 TYR A 17 1.883 -9.923 -0.449 1.00 0.00 C ATOM 260 CE1 TYR A 17 3.197 -10.390 1.932 1.00 0.00 C ATOM 261 CE2 TYR A 17 2.518 -11.133 -0.239 1.00 0.00 C ATOM 262 CZ TYR A 17 3.172 -11.361 0.952 1.00 0.00 C ATOM 263 OH TYR A 17 3.806 -12.565 1.166 1.00 0.00 O ATOM 0 H TYR A 17 0.612 -5.396 -0.696 1.00 0.00 H new ATOM 0 HA TYR A 17 2.430 -6.227 1.385 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.407 -7.486 1.030 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.713 -7.631 -0.690 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.579 -8.426 2.483 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.371 -9.747 -1.383 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.712 -10.572 2.864 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.501 -11.895 -1.004 1.00 0.00 H new ATOM 0 HH TYR A 17 3.693 -13.138 0.379 1.00 0.00 H new ATOM 273 N GLN A 18 3.264 -6.481 -1.790 1.00 0.00 N ATOM 274 CA GLN A 18 4.385 -6.700 -2.698 1.00 0.00 C ATOM 275 C GLN A 18 5.586 -5.840 -2.314 1.00 0.00 C ATOM 276 O GLN A 18 6.733 -6.260 -2.463 1.00 0.00 O ATOM 277 CB GLN A 18 3.963 -6.400 -4.137 1.00 0.00 C ATOM 278 CG GLN A 18 3.612 -7.641 -4.941 1.00 0.00 C ATOM 279 CD GLN A 18 2.744 -7.330 -6.145 1.00 0.00 C ATOM 280 OE1 GLN A 18 3.081 -6.475 -6.964 1.00 0.00 O ATOM 281 NE2 GLN A 18 1.618 -8.025 -6.258 1.00 0.00 N ATOM 0 H GLN A 18 2.401 -6.190 -2.249 1.00 0.00 H new ATOM 0 HA GLN A 18 4.681 -7.746 -2.621 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.102 -5.732 -4.122 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.771 -5.868 -4.640 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.530 -8.125 -5.275 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.093 -8.352 -4.298 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.378 -8.724 -5.556 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.993 -7.859 -7.047 1.00 0.00 H new ATOM 290 N LEU A 19 5.316 -4.636 -1.820 1.00 0.00 N ATOM 291 CA LEU A 19 6.379 -3.722 -1.418 1.00 0.00 C ATOM 292 C LEU A 19 6.834 -4.009 0.009 1.00 0.00 C ATOM 293 O LEU A 19 8.028 -4.009 0.298 1.00 0.00 O ATOM 294 CB LEU A 19 5.905 -2.274 -1.529 1.00 0.00 C ATOM 295 CG LEU A 19 5.558 -1.811 -2.947 1.00 0.00 C ATOM 296 CD1 LEU A 19 5.025 -0.385 -2.930 1.00 0.00 C ATOM 297 CD2 LEU A 19 6.776 -1.916 -3.853 1.00 0.00 C ATOM 0 H LEU A 19 4.373 -4.271 -1.689 1.00 0.00 H new ATOM 0 HA LEU A 19 7.225 -3.874 -2.089 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.027 -2.146 -0.897 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.682 -1.622 -1.131 1.00 0.00 H new ATOM 0 HG LEU A 19 4.778 -2.463 -3.341 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.784 -0.074 -3.947 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.127 -0.340 -2.314 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.782 0.281 -2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.512 -1.583 -4.857 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.576 -1.288 -3.461 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.113 -2.952 -3.891 1.00 0.00 H new ATOM 309 N GLU A 20 5.876 -4.255 0.898 1.00 0.00 N ATOM 310 CA GLU A 20 6.188 -4.542 2.295 1.00 0.00 C ATOM 311 C GLU A 20 7.224 -5.658 2.409 1.00 0.00 C ATOM 312 O GLU A 20 7.970 -5.727 3.386 1.00 0.00 O ATOM 313 CB GLU A 20 4.918 -4.933 3.054 1.00 0.00 C ATOM 314 CG GLU A 20 4.964 -4.588 4.533 1.00 0.00 C ATOM 315 CD GLU A 20 5.619 -5.674 5.365 1.00 0.00 C ATOM 316 OE1 GLU A 20 5.067 -6.793 5.421 1.00 0.00 O ATOM 317 OE2 GLU A 20 6.683 -5.405 5.960 1.00 0.00 O ATOM 0 H GLU A 20 4.880 -4.261 0.677 1.00 0.00 H new ATOM 0 HA GLU A 20 6.606 -3.638 2.737 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.064 -4.432 2.599 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.754 -6.005 2.944 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.509 -3.654 4.668 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.950 -4.420 4.895 1.00 0.00 H new ATOM 324 N GLN A 21 7.267 -6.525 1.403 1.00 0.00 N ATOM 325 CA GLN A 21 8.213 -7.635 1.391 1.00 0.00 C ATOM 326 C GLN A 21 9.478 -7.268 0.620 1.00 0.00 C ATOM 327 O GLN A 21 10.551 -7.814 0.876 1.00 0.00 O ATOM 328 CB GLN A 21 7.566 -8.875 0.771 1.00 0.00 C ATOM 329 CG GLN A 21 7.969 -10.175 1.449 1.00 0.00 C ATOM 330 CD GLN A 21 9.241 -10.764 0.871 1.00 0.00 C ATOM 331 OE1 GLN A 21 9.953 -10.108 0.111 1.00 0.00 O ATOM 332 NE2 GLN A 21 9.531 -12.010 1.227 1.00 0.00 N ATOM 0 H GLN A 21 6.658 -6.481 0.586 1.00 0.00 H new ATOM 0 HA GLN A 21 8.490 -7.853 2.422 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.482 -8.771 0.818 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.836 -8.926 -0.284 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.107 -9.997 2.515 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.160 -10.899 1.349 1.00 0.00 H new ATOM 0 HE21 GLN A 21 8.912 -12.517 1.860 1.00 0.00 H new ATOM 0 HE22 GLN A 21 10.373 -12.460 0.868 1.00 0.00 H new ATOM 341 N GLU A 22 9.346 -6.340 -0.325 1.00 0.00 N ATOM 342 CA GLU A 22 10.481 -5.906 -1.130 1.00 0.00 C ATOM 343 C GLU A 22 11.248 -4.784 -0.434 1.00 0.00 C ATOM 344 O GLU A 22 12.441 -4.594 -0.673 1.00 0.00 O ATOM 345 CB GLU A 22 10.006 -5.436 -2.505 1.00 0.00 C ATOM 346 CG GLU A 22 9.392 -6.544 -3.347 1.00 0.00 C ATOM 347 CD GLU A 22 10.364 -7.112 -4.361 1.00 0.00 C ATOM 348 OE1 GLU A 22 10.701 -6.396 -5.326 1.00 0.00 O ATOM 349 OE2 GLU A 22 10.788 -8.275 -4.190 1.00 0.00 O ATOM 0 H GLU A 22 8.466 -5.876 -0.550 1.00 0.00 H new ATOM 0 HA GLU A 22 11.152 -6.756 -1.254 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.272 -4.641 -2.375 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.850 -5.006 -3.045 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.047 -7.344 -2.692 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.515 -6.157 -3.867 1.00 0.00 H new ATOM 356 N VAL A 23 10.556 -4.045 0.426 1.00 0.00 N ATOM 357 CA VAL A 23 11.170 -2.944 1.156 1.00 0.00 C ATOM 358 C VAL A 23 11.838 -3.443 2.433 1.00 0.00 C ATOM 359 O VAL A 23 12.880 -2.933 2.842 1.00 0.00 O ATOM 360 CB VAL A 23 10.133 -1.862 1.523 1.00 0.00 C ATOM 361 CG1 VAL A 23 10.829 -0.600 2.011 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.228 -1.559 0.335 1.00 0.00 C ATOM 0 H VAL A 23 9.568 -4.189 0.634 1.00 0.00 H new ATOM 0 HA VAL A 23 11.921 -2.507 0.498 1.00 0.00 H new ATOM 0 HB VAL A 23 9.510 -2.242 2.333 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.082 0.152 2.265 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.426 -0.832 2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.478 -0.215 1.225 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.504 -0.794 0.615 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.831 -1.201 -0.499 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.701 -2.466 0.039 1.00 0.00 H new ATOM 372 N ALA A 24 11.228 -4.446 3.057 1.00 0.00 N ATOM 373 CA ALA A 24 11.762 -5.020 4.287 1.00 0.00 C ATOM 374 C ALA A 24 13.176 -5.549 4.074 1.00 0.00 C ATOM 375 O ALA A 24 13.998 -5.537 4.991 1.00 0.00 O ATOM 376 CB ALA A 24 10.850 -6.129 4.788 1.00 0.00 C ATOM 0 H ALA A 24 10.363 -4.878 2.731 1.00 0.00 H new ATOM 0 HA ALA A 24 11.806 -4.233 5.040 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.259 -6.550 5.707 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.858 -5.723 4.985 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.778 -6.911 4.032 1.00 0.00 H new ATOM 382 N GLN A 25 13.452 -6.011 2.860 1.00 0.00 N ATOM 383 CA GLN A 25 14.767 -6.542 2.525 1.00 0.00 C ATOM 384 C GLN A 25 15.759 -5.413 2.270 1.00 0.00 C ATOM 385 O GLN A 25 16.919 -5.489 2.672 1.00 0.00 O ATOM 386 CB GLN A 25 14.677 -7.447 1.295 1.00 0.00 C ATOM 387 CG GLN A 25 14.081 -8.815 1.589 1.00 0.00 C ATOM 388 CD GLN A 25 14.623 -9.896 0.675 1.00 0.00 C ATOM 389 OE1 GLN A 25 15.832 -10.120 0.608 1.00 0.00 O ATOM 390 NE2 GLN A 25 13.729 -10.573 -0.037 1.00 0.00 N ATOM 0 H GLN A 25 12.782 -6.028 2.091 1.00 0.00 H new ATOM 0 HA GLN A 25 15.122 -7.129 3.372 1.00 0.00 H new ATOM 0 HB2 GLN A 25 14.073 -6.953 0.534 1.00 0.00 H new ATOM 0 HB3 GLN A 25 15.675 -7.577 0.876 1.00 0.00 H new ATOM 0 HG2 GLN A 25 14.289 -9.083 2.625 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.997 -8.765 1.484 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.737 -10.354 0.050 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.035 -11.312 -0.670 1.00 0.00 H new ATOM 399 N LEU A 26 15.294 -4.363 1.598 1.00 0.00 N ATOM 400 CA LEU A 26 16.141 -3.218 1.290 1.00 0.00 C ATOM 401 C LEU A 26 16.551 -2.486 2.564 1.00 0.00 C ATOM 402 O LEU A 26 17.719 -2.509 2.956 1.00 0.00 O ATOM 403 CB LEU A 26 15.412 -2.259 0.347 1.00 0.00 C ATOM 404 CG LEU A 26 15.424 -2.666 -1.126 1.00 0.00 C ATOM 405 CD1 LEU A 26 14.526 -1.747 -1.940 1.00 0.00 C ATOM 406 CD2 LEU A 26 16.843 -2.649 -1.671 1.00 0.00 C ATOM 0 H LEU A 26 14.336 -4.283 1.257 1.00 0.00 H new ATOM 0 HA LEU A 26 17.042 -3.585 0.799 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.376 -2.169 0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.863 -1.271 0.439 1.00 0.00 H new ATOM 0 HG LEU A 26 15.038 -3.682 -1.207 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.547 -2.051 -2.986 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.505 -1.810 -1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.882 -0.720 -1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.833 -2.941 -2.721 1.00 0.00 H new ATOM 0 HD22 LEU A 26 17.257 -1.645 -1.578 1.00 0.00 H new ATOM 0 HD23 LEU A 26 17.458 -3.349 -1.105 1.00 0.00 H new ATOM 418 N GLU A 27 15.586 -1.836 3.207 1.00 0.00 N ATOM 419 CA GLU A 27 15.850 -1.097 4.437 1.00 0.00 C ATOM 420 C GLU A 27 15.667 -1.992 5.660 1.00 0.00 C ATOM 421 O GLU A 27 14.943 -1.646 6.594 1.00 0.00 O ATOM 422 CB GLU A 27 14.925 0.119 4.534 1.00 0.00 C ATOM 423 CG GLU A 27 13.455 -0.241 4.679 1.00 0.00 C ATOM 424 CD GLU A 27 12.724 0.672 5.645 1.00 0.00 C ATOM 425 OE1 GLU A 27 13.219 1.792 5.892 1.00 0.00 O ATOM 426 OE2 GLU A 27 11.658 0.266 6.154 1.00 0.00 O ATOM 0 H GLU A 27 14.615 -1.806 2.897 1.00 0.00 H new ATOM 0 HA GLU A 27 16.885 -0.756 4.412 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.227 0.727 5.387 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.053 0.734 3.643 1.00 0.00 H new ATOM 0 HG2 GLU A 27 12.974 -0.190 3.702 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.369 -1.272 5.023 1.00 0.00 H new ATOM 433 N HIS A 28 16.331 -3.144 5.650 1.00 0.00 N ATOM 434 CA HIS A 28 16.242 -4.087 6.760 1.00 0.00 C ATOM 435 C HIS A 28 16.670 -3.435 8.072 1.00 0.00 C ATOM 436 O HIS A 28 16.282 -3.881 9.152 1.00 0.00 O ATOM 437 CB HIS A 28 17.109 -5.316 6.483 1.00 0.00 C ATOM 438 CG HIS A 28 16.734 -6.509 7.306 1.00 0.00 C ATOM 439 ND1 HIS A 28 15.807 -7.450 6.917 1.00 0.00 N ATOM 440 CD2 HIS A 28 17.185 -6.907 8.523 1.00 0.00 C ATOM 441 CE1 HIS A 28 15.722 -8.370 7.888 1.00 0.00 C ATOM 442 NE2 HIS A 28 16.539 -8.086 8.885 1.00 0.00 N ATOM 0 H HIS A 28 16.936 -3.447 4.887 1.00 0.00 H new ATOM 0 HA HIS A 28 15.201 -4.396 6.854 1.00 0.00 H new ATOM 0 HB2 HIS A 28 17.032 -5.574 5.427 1.00 0.00 H new ATOM 0 HB3 HIS A 28 18.152 -5.066 6.675 1.00 0.00 H new ATOM 0 HD2 HIS A 28 17.926 -6.392 9.116 1.00 0.00 H new ATOM 0 HE1 HIS A 28 15.070 -9.231 7.858 1.00 0.00 H new ATOM 0 HE2 HIS A 28 16.670 -8.620 9.744 1.00 0.00 H new ATOM 450 N GLU A 29 17.471 -2.376 7.974 1.00 0.00 N ATOM 451 CA GLU A 29 17.949 -1.666 9.155 1.00 0.00 C ATOM 452 C GLU A 29 16.784 -1.190 10.017 1.00 0.00 C ATOM 453 O GLU A 29 16.732 -1.466 11.216 1.00 0.00 O ATOM 454 CB GLU A 29 18.811 -0.472 8.742 1.00 0.00 C ATOM 455 CG GLU A 29 20.079 -0.863 8.000 1.00 0.00 C ATOM 456 CD GLU A 29 21.339 -0.508 8.766 1.00 0.00 C ATOM 457 OE1 GLU A 29 21.608 0.699 8.939 1.00 0.00 O ATOM 458 OE2 GLU A 29 22.056 -1.437 9.193 1.00 0.00 O ATOM 0 H GLU A 29 17.802 -1.992 7.089 1.00 0.00 H new ATOM 0 HA GLU A 29 18.552 -2.358 9.743 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.220 0.190 8.110 1.00 0.00 H new ATOM 0 HB3 GLU A 29 19.082 0.095 9.633 1.00 0.00 H new ATOM 0 HG2 GLU A 29 20.066 -1.936 7.807 1.00 0.00 H new ATOM 0 HG3 GLU A 29 20.096 -0.365 7.030 1.00 0.00 H new ATOM 465 N GLY A 30 15.851 -0.473 9.399 1.00 0.00 N ATOM 466 CA GLY A 30 14.699 0.028 10.126 1.00 0.00 C ATOM 467 C GLY A 30 14.857 1.481 10.530 1.00 0.00 C ATOM 468 O GLY A 30 15.964 1.936 10.819 1.00 0.00 O ATOM 0 H GLY A 30 15.872 -0.230 8.409 1.00 0.00 H new ATOM 0 HA2 GLY A 30 13.808 -0.079 9.508 1.00 0.00 H new ATOM 0 HA3 GLY A 30 14.543 -0.579 11.018 1.00 0.00 H new HETATM 472 N NH2 A 31 13.751 2.215 10.553 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -18.991 -2.863 3.818 1.00 0.00 C HETATM 477 O ACE B 0 -18.739 -3.183 2.657 1.00 0.00 O HETATM 478 CH3 ACE B 0 -18.462 -3.685 4.988 1.00 0.00 C HETATM 0 H1 ACE B 0 -17.831 -3.058 5.617 1.00 0.00 H new HETATM 0 H2 ACE B 0 -19.299 -4.062 5.575 1.00 0.00 H new HETATM 0 H3 ACE B 0 -17.878 -4.523 4.609 1.00 0.00 H new ATOM 482 N GLU B 1 -19.732 -1.806 4.130 1.00 0.00 N ATOM 483 CA GLU B 1 -20.301 -0.942 3.103 1.00 0.00 C ATOM 484 C GLU B 1 -19.297 0.115 2.649 1.00 0.00 C ATOM 485 O GLU B 1 -18.092 -0.040 2.845 1.00 0.00 O ATOM 486 CB GLU B 1 -21.578 -0.275 3.623 1.00 0.00 C ATOM 487 CG GLU B 1 -22.486 -1.216 4.397 1.00 0.00 C ATOM 488 CD GLU B 1 -23.673 -0.505 5.017 1.00 0.00 C ATOM 489 OE1 GLU B 1 -23.454 0.456 5.784 1.00 0.00 O ATOM 490 OE2 GLU B 1 -24.821 -0.908 4.732 1.00 0.00 O ATOM 0 H GLU B 1 -19.953 -1.527 5.086 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.548 -1.560 2.240 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.305 0.562 4.265 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -22.131 0.138 2.779 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -22.845 -1.999 3.729 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -21.910 -1.706 5.182 1.00 0.00 H new ATOM 497 N VAL B 2 -19.804 1.184 2.030 1.00 0.00 N ATOM 498 CA VAL B 2 -18.961 2.267 1.531 1.00 0.00 C ATOM 499 C VAL B 2 -17.820 2.591 2.495 1.00 0.00 C ATOM 500 O VAL B 2 -16.718 2.075 2.351 1.00 0.00 O ATOM 501 CB VAL B 2 -19.791 3.540 1.254 1.00 0.00 C ATOM 502 CG1 VAL B 2 -18.912 4.652 0.696 1.00 0.00 C ATOM 503 CG2 VAL B 2 -20.935 3.228 0.300 1.00 0.00 C ATOM 0 H VAL B 2 -20.801 1.321 1.863 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.526 1.919 0.594 1.00 0.00 H new ATOM 0 HB VAL B 2 -20.212 3.887 2.198 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -19.520 5.537 0.509 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -18.130 4.894 1.416 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.456 4.322 -0.237 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.511 4.134 0.114 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.532 2.855 -0.641 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.582 2.471 0.743 1.00 0.00 H new ATOM 513 N GLN B 3 -18.092 3.444 3.473 1.00 0.00 N ATOM 514 CA GLN B 3 -17.088 3.834 4.456 1.00 0.00 C ATOM 515 C GLN B 3 -16.532 2.618 5.191 1.00 0.00 C ATOM 516 O GLN B 3 -15.335 2.541 5.468 1.00 0.00 O ATOM 517 CB GLN B 3 -17.690 4.819 5.460 1.00 0.00 C ATOM 518 CG GLN B 3 -17.338 6.270 5.174 1.00 0.00 C ATOM 519 CD GLN B 3 -17.273 7.114 6.432 1.00 0.00 C ATOM 520 OE1 GLN B 3 -16.290 7.814 6.674 1.00 0.00 O ATOM 521 NE2 GLN B 3 -18.324 7.051 7.241 1.00 0.00 N ATOM 0 H GLN B 3 -19.004 3.881 3.608 1.00 0.00 H new ATOM 0 HA GLN B 3 -16.267 4.315 3.925 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -18.775 4.710 5.458 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -17.345 4.561 6.461 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -16.376 6.313 4.663 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.079 6.693 4.495 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -19.118 6.457 7.001 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -18.338 7.597 8.103 1.00 0.00 H new ATOM 530 N ALA B 4 -17.409 1.671 5.509 1.00 0.00 N ATOM 531 CA ALA B 4 -17.007 0.461 6.221 1.00 0.00 C ATOM 532 C ALA B 4 -15.831 -0.229 5.535 1.00 0.00 C ATOM 533 O ALA B 4 -15.025 -0.894 6.185 1.00 0.00 O ATOM 534 CB ALA B 4 -18.184 -0.492 6.349 1.00 0.00 C ATOM 0 H ALA B 4 -18.403 1.717 5.285 1.00 0.00 H new ATOM 0 HA ALA B 4 -16.680 0.754 7.219 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -17.869 -1.389 6.882 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -18.988 -0.005 6.901 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -18.540 -0.766 5.356 1.00 0.00 H new ATOM 540 N LEU B 5 -15.727 -0.054 4.222 1.00 0.00 N ATOM 541 CA LEU B 5 -14.636 -0.648 3.457 1.00 0.00 C ATOM 542 C LEU B 5 -13.724 0.451 2.941 1.00 0.00 C ATOM 543 O LEU B 5 -12.505 0.405 3.098 1.00 0.00 O ATOM 544 CB LEU B 5 -15.184 -1.459 2.284 1.00 0.00 C ATOM 545 CG LEU B 5 -15.459 -2.935 2.577 1.00 0.00 C ATOM 546 CD1 LEU B 5 -16.324 -3.542 1.483 1.00 0.00 C ATOM 547 CD2 LEU B 5 -14.154 -3.705 2.715 1.00 0.00 C ATOM 0 H LEU B 5 -16.384 0.493 3.666 1.00 0.00 H new ATOM 0 HA LEU B 5 -14.072 -1.317 4.107 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -16.110 -0.995 1.945 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.475 -1.396 1.458 1.00 0.00 H new ATOM 0 HG LEU B 5 -15.999 -3.004 3.521 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.510 -4.592 1.707 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.273 -3.008 1.431 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.810 -3.461 0.525 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.370 -4.753 2.923 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.587 -3.629 1.787 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.569 -3.286 3.533 1.00 0.00 H new ATOM 559 N LYS B 6 -14.351 1.449 2.341 1.00 0.00 N ATOM 560 CA LYS B 6 -13.658 2.605 1.797 1.00 0.00 C ATOM 561 C LYS B 6 -12.613 3.123 2.781 1.00 0.00 C ATOM 562 O LYS B 6 -11.553 3.606 2.382 1.00 0.00 O ATOM 563 CB LYS B 6 -14.693 3.692 1.499 1.00 0.00 C ATOM 564 CG LYS B 6 -14.099 5.051 1.152 1.00 0.00 C ATOM 565 CD LYS B 6 -14.197 5.340 -0.338 1.00 0.00 C ATOM 566 CE LYS B 6 -15.230 6.417 -0.632 1.00 0.00 C ATOM 567 NZ LYS B 6 -14.920 7.157 -1.886 1.00 0.00 N ATOM 0 H LYS B 6 -15.363 1.480 2.217 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.138 2.322 0.882 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.320 3.362 0.671 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -15.343 3.805 2.366 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -14.620 5.830 1.709 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -13.054 5.082 1.461 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -13.224 5.657 -0.713 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -14.462 4.426 -0.870 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -16.217 5.961 -0.714 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.271 7.118 0.202 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -15.648 7.882 -2.050 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -13.990 7.614 -1.799 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -14.906 6.493 -2.686 1.00 0.00 H new ATOM 581 N LYS B 7 -12.924 3.015 4.067 1.00 0.00 N ATOM 582 CA LYS B 7 -12.021 3.469 5.113 1.00 0.00 C ATOM 583 C LYS B 7 -10.870 2.487 5.305 1.00 0.00 C ATOM 584 O LYS B 7 -9.709 2.885 5.395 1.00 0.00 O ATOM 585 CB LYS B 7 -12.784 3.638 6.425 1.00 0.00 C ATOM 586 CG LYS B 7 -13.812 4.757 6.393 1.00 0.00 C ATOM 587 CD LYS B 7 -14.848 4.594 7.494 1.00 0.00 C ATOM 588 CE LYS B 7 -14.207 4.628 8.872 1.00 0.00 C ATOM 589 NZ LYS B 7 -14.697 3.518 9.738 1.00 0.00 N ATOM 0 H LYS B 7 -13.798 2.615 4.409 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.605 4.430 4.811 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.287 2.701 6.666 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -12.072 3.833 7.227 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.309 5.718 6.505 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -14.309 4.768 5.423 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -15.590 5.389 7.417 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.377 3.650 7.361 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -13.124 4.559 8.771 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -14.422 5.584 9.350 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -14.237 3.575 10.669 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -15.727 3.598 9.855 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -14.469 2.605 9.295 1.00 0.00 H new ATOM 603 N ARG B 8 -11.201 1.201 5.369 1.00 0.00 N ATOM 604 CA ARG B 8 -10.196 0.160 5.554 1.00 0.00 C ATOM 605 C ARG B 8 -9.112 0.237 4.478 1.00 0.00 C ATOM 606 O ARG B 8 -7.990 -0.228 4.679 1.00 0.00 O ATOM 607 CB ARG B 8 -10.858 -1.225 5.554 1.00 0.00 C ATOM 608 CG ARG B 8 -11.199 -1.760 4.166 1.00 0.00 C ATOM 609 CD ARG B 8 -10.530 -3.102 3.904 1.00 0.00 C ATOM 610 NE ARG B 8 -11.496 -4.196 3.836 1.00 0.00 N ATOM 611 CZ ARG B 8 -11.973 -4.835 4.903 1.00 0.00 C ATOM 612 NH1 ARG B 8 -11.588 -4.485 6.124 1.00 0.00 N ATOM 613 NH2 ARG B 8 -12.841 -5.825 4.749 1.00 0.00 N ATOM 0 H ARG B 8 -12.158 0.855 5.295 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.717 0.321 6.520 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.193 -1.932 6.050 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.772 -1.178 6.147 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -12.280 -1.867 4.072 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -10.883 -1.041 3.410 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.974 -3.052 2.968 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.807 -3.306 4.694 1.00 0.00 H new ATOM 0 HE ARG B 8 -11.825 -4.488 2.916 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.923 -3.722 6.250 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -11.957 -4.979 6.936 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -13.143 -6.097 3.814 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -13.206 -6.315 5.566 1.00 0.00 H new ATOM 627 N VAL B 9 -9.456 0.822 3.334 1.00 0.00 N ATOM 628 CA VAL B 9 -8.513 0.957 2.229 1.00 0.00 C ATOM 629 C VAL B 9 -7.317 1.818 2.627 1.00 0.00 C ATOM 630 O VAL B 9 -6.170 1.471 2.346 1.00 0.00 O ATOM 631 CB VAL B 9 -9.190 1.572 0.986 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.202 1.699 -0.166 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.394 0.740 0.569 1.00 0.00 C ATOM 0 H VAL B 9 -10.381 1.210 3.148 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.165 -0.046 1.984 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.534 2.573 1.247 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -8.704 2.135 -1.030 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.374 2.341 0.134 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.820 0.712 -0.428 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.859 1.188 -0.309 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.071 -0.274 0.331 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.115 0.709 1.386 1.00 0.00 H new ATOM 643 N GLN B 10 -7.592 2.945 3.277 1.00 0.00 N ATOM 644 CA GLN B 10 -6.536 3.858 3.706 1.00 0.00 C ATOM 645 C GLN B 10 -5.463 3.126 4.509 1.00 0.00 C ATOM 646 O GLN B 10 -4.307 3.542 4.542 1.00 0.00 O ATOM 647 CB GLN B 10 -7.125 5.001 4.537 1.00 0.00 C ATOM 648 CG GLN B 10 -7.630 4.568 5.906 1.00 0.00 C ATOM 649 CD GLN B 10 -6.844 5.189 7.043 1.00 0.00 C ATOM 650 OE1 GLN B 10 -5.745 5.707 6.844 1.00 0.00 O ATOM 651 NE2 GLN B 10 -7.406 5.142 8.246 1.00 0.00 N ATOM 0 H GLN B 10 -8.536 3.248 3.518 1.00 0.00 H new ATOM 0 HA GLN B 10 -6.069 4.271 2.812 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -6.365 5.772 4.667 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -7.947 5.454 3.983 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -8.681 4.841 6.004 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -7.575 3.482 5.982 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -8.319 4.703 8.366 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -6.925 5.545 9.050 1.00 0.00 H new ATOM 660 N ALA B 11 -5.855 2.033 5.158 1.00 0.00 N ATOM 661 CA ALA B 11 -4.926 1.248 5.961 1.00 0.00 C ATOM 662 C ALA B 11 -3.959 0.449 5.089 1.00 0.00 C ATOM 663 O ALA B 11 -2.977 -0.103 5.586 1.00 0.00 O ATOM 664 CB ALA B 11 -5.692 0.315 6.888 1.00 0.00 C ATOM 0 H ALA B 11 -6.809 1.672 5.143 1.00 0.00 H new ATOM 0 HA ALA B 11 -4.335 1.943 6.558 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -4.987 -0.266 7.483 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -6.328 0.902 7.550 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.310 -0.360 6.296 1.00 0.00 H new ATOM 670 N LEU B 12 -4.238 0.384 3.789 1.00 0.00 N ATOM 671 CA LEU B 12 -3.385 -0.356 2.863 1.00 0.00 C ATOM 672 C LEU B 12 -2.445 0.585 2.115 1.00 0.00 C ATOM 673 O LEU B 12 -1.240 0.342 2.033 1.00 0.00 O ATOM 674 CB LEU B 12 -4.233 -1.139 1.853 1.00 0.00 C ATOM 675 CG LEU B 12 -5.604 -1.598 2.358 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.565 -1.778 1.195 1.00 0.00 C ATOM 677 CD2 LEU B 12 -5.480 -2.892 3.148 1.00 0.00 C ATOM 0 H LEU B 12 -5.044 0.833 3.355 1.00 0.00 H new ATOM 0 HA LEU B 12 -2.790 -1.056 3.450 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.380 -0.518 0.970 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.670 -2.017 1.535 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.000 -0.828 3.020 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.535 -2.104 1.571 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.680 -0.831 0.668 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.170 -2.528 0.510 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -6.465 -3.201 3.498 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -5.062 -3.670 2.509 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -4.824 -2.734 4.004 1.00 0.00 H new ATOM 689 N LYS B 13 -3.007 1.655 1.563 1.00 0.00 N ATOM 690 CA LYS B 13 -2.228 2.631 0.806 1.00 0.00 C ATOM 691 C LYS B 13 -1.463 3.581 1.727 1.00 0.00 C ATOM 692 O LYS B 13 -0.504 4.226 1.300 1.00 0.00 O ATOM 693 CB LYS B 13 -3.141 3.431 -0.126 1.00 0.00 C ATOM 694 CG LYS B 13 -4.315 4.088 0.583 1.00 0.00 C ATOM 695 CD LYS B 13 -4.056 5.565 0.823 1.00 0.00 C ATOM 696 CE LYS B 13 -5.087 6.438 0.124 1.00 0.00 C ATOM 697 NZ LYS B 13 -4.520 7.752 -0.284 1.00 0.00 N ATOM 0 H LYS B 13 -4.002 1.870 1.625 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.499 2.080 0.213 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.552 4.201 -0.624 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.522 2.769 -0.903 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.218 3.967 -0.015 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.494 3.588 1.535 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.073 5.768 1.894 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -3.059 5.822 0.466 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.466 5.918 -0.756 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -5.936 6.600 0.789 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.255 8.316 -0.756 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.181 8.260 0.558 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -3.727 7.599 -0.939 1.00 0.00 H new ATOM 711 N ALA B 14 -1.885 3.669 2.984 1.00 0.00 N ATOM 712 CA ALA B 14 -1.226 4.547 3.947 1.00 0.00 C ATOM 713 C ALA B 14 0.265 4.243 4.038 1.00 0.00 C ATOM 714 O ALA B 14 1.101 5.130 3.864 1.00 0.00 O ATOM 715 CB ALA B 14 -1.877 4.418 5.316 1.00 0.00 C ATOM 0 H ALA B 14 -2.676 3.146 3.359 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.341 5.574 3.599 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.374 5.079 6.022 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.929 4.695 5.246 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.795 3.388 5.662 1.00 0.00 H new ATOM 721 N ARG B 15 0.591 2.985 4.314 1.00 0.00 N ATOM 722 CA ARG B 15 1.982 2.564 4.428 1.00 0.00 C ATOM 723 C ARG B 15 2.583 2.291 3.055 1.00 0.00 C ATOM 724 O ARG B 15 3.739 2.622 2.796 1.00 0.00 O ATOM 725 CB ARG B 15 2.086 1.311 5.300 1.00 0.00 C ATOM 726 CG ARG B 15 3.457 1.118 5.927 1.00 0.00 C ATOM 727 CD ARG B 15 3.718 2.140 7.022 1.00 0.00 C ATOM 728 NE ARG B 15 4.574 1.605 8.078 1.00 0.00 N ATOM 729 CZ ARG B 15 5.897 1.495 7.976 1.00 0.00 C ATOM 730 NH1 ARG B 15 6.518 1.882 6.869 1.00 0.00 N ATOM 731 NH2 ARG B 15 6.600 0.997 8.983 1.00 0.00 N ATOM 0 H ARG B 15 -0.089 2.239 4.463 1.00 0.00 H new ATOM 0 HA ARG B 15 2.543 3.373 4.895 1.00 0.00 H new ATOM 0 HB2 ARG B 15 1.338 1.366 6.091 1.00 0.00 H new ATOM 0 HB3 ARG B 15 1.846 0.437 4.695 1.00 0.00 H new ATOM 0 HG2 ARG B 15 3.530 0.113 6.341 1.00 0.00 H new ATOM 0 HG3 ARG B 15 4.225 1.203 5.158 1.00 0.00 H new ATOM 0 HD2 ARG B 15 4.186 3.024 6.589 1.00 0.00 H new ATOM 0 HD3 ARG B 15 2.769 2.461 7.452 1.00 0.00 H new ATOM 0 HE ARG B 15 4.132 1.298 8.944 1.00 0.00 H new ATOM 0 HH11 ARG B 15 5.982 2.266 6.091 1.00 0.00 H new ATOM 0 HH12 ARG B 15 7.532 1.796 6.796 1.00 0.00 H new ATOM 0 HH21 ARG B 15 6.128 0.698 9.836 1.00 0.00 H new ATOM 0 HH22 ARG B 15 7.614 0.913 8.905 1.00 0.00 H new ATOM 745 N ASN B 16 1.788 1.685 2.177 1.00 0.00 N ATOM 746 CA ASN B 16 2.239 1.363 0.828 1.00 0.00 C ATOM 747 C ASN B 16 2.722 2.611 0.096 1.00 0.00 C ATOM 748 O ASN B 16 3.803 2.616 -0.493 1.00 0.00 O ATOM 749 CB ASN B 16 1.110 0.698 0.039 1.00 0.00 C ATOM 750 CG ASN B 16 1.512 0.359 -1.383 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.645 -0.046 -1.640 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.580 0.521 -2.316 1.00 0.00 N ATOM 0 H ASN B 16 0.827 1.407 2.377 1.00 0.00 H new ATOM 0 HA ASN B 16 3.077 0.670 0.909 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.801 -0.213 0.552 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.246 1.362 0.020 1.00 0.00 H new ATOM 0 HD21 ASN B 16 0.791 0.307 -3.291 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.347 0.859 -2.058 1.00 0.00 H new ATOM 759 N TYR B 17 1.915 3.668 0.133 1.00 0.00 N ATOM 760 CA TYR B 17 2.267 4.917 -0.532 1.00 0.00 C ATOM 761 C TYR B 17 3.631 5.419 -0.065 1.00 0.00 C ATOM 762 O TYR B 17 4.363 6.052 -0.826 1.00 0.00 O ATOM 763 CB TYR B 17 1.201 5.983 -0.268 1.00 0.00 C ATOM 764 CG TYR B 17 1.515 7.319 -0.904 1.00 0.00 C ATOM 765 CD1 TYR B 17 1.641 7.440 -2.282 1.00 0.00 C ATOM 766 CD2 TYR B 17 1.690 8.456 -0.126 1.00 0.00 C ATOM 767 CE1 TYR B 17 1.932 8.658 -2.867 1.00 0.00 C ATOM 768 CE2 TYR B 17 1.981 9.677 -0.703 1.00 0.00 C ATOM 769 CZ TYR B 17 2.101 9.773 -2.073 1.00 0.00 C ATOM 770 OH TYR B 17 2.391 10.987 -2.652 1.00 0.00 O ATOM 0 H TYR B 17 1.016 3.684 0.615 1.00 0.00 H new ATOM 0 HA TYR B 17 2.318 4.723 -1.603 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.242 5.627 -0.643 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.092 6.118 0.808 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.510 6.569 -2.906 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.597 8.384 0.948 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.027 8.736 -3.940 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.114 10.552 -0.084 1.00 0.00 H new ATOM 0 HH TYR B 17 2.478 11.670 -1.954 1.00 0.00 H new ATOM 780 N ALA B 18 3.965 5.130 1.188 1.00 0.00 N ATOM 781 CA ALA B 18 5.241 5.552 1.750 1.00 0.00 C ATOM 782 C ALA B 18 6.390 4.744 1.162 1.00 0.00 C ATOM 783 O ALA B 18 7.341 5.308 0.622 1.00 0.00 O ATOM 784 CB ALA B 18 5.219 5.427 3.266 1.00 0.00 C ATOM 0 H ALA B 18 3.371 4.607 1.831 1.00 0.00 H new ATOM 0 HA ALA B 18 5.399 6.599 1.490 1.00 0.00 H new ATOM 0 HB1 ALA B 18 6.179 5.746 3.671 1.00 0.00 H new ATOM 0 HB2 ALA B 18 4.427 6.056 3.672 1.00 0.00 H new ATOM 0 HB3 ALA B 18 5.035 4.389 3.543 1.00 0.00 H new ATOM 790 N LEU B 19 6.297 3.420 1.260 1.00 0.00 N ATOM 791 CA LEU B 19 7.339 2.553 0.720 1.00 0.00 C ATOM 792 C LEU B 19 7.489 2.796 -0.776 1.00 0.00 C ATOM 793 O LEU B 19 8.580 3.082 -1.260 1.00 0.00 O ATOM 794 CB LEU B 19 7.027 1.073 0.973 1.00 0.00 C ATOM 795 CG LEU B 19 6.214 0.769 2.234 1.00 0.00 C ATOM 796 CD1 LEU B 19 6.147 -0.730 2.476 1.00 0.00 C ATOM 797 CD2 LEU B 19 6.809 1.479 3.441 1.00 0.00 C ATOM 0 H LEU B 19 5.520 2.929 1.703 1.00 0.00 H new ATOM 0 HA LEU B 19 8.272 2.794 1.229 1.00 0.00 H new ATOM 0 HB2 LEU B 19 6.485 0.683 0.111 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.969 0.527 1.031 1.00 0.00 H new ATOM 0 HG LEU B 19 5.200 1.140 2.085 1.00 0.00 H new ATOM 0 HD11 LEU B 19 5.565 -0.928 3.376 1.00 0.00 H new ATOM 0 HD12 LEU B 19 5.672 -1.215 1.623 1.00 0.00 H new ATOM 0 HD13 LEU B 19 7.156 -1.124 2.602 1.00 0.00 H new ATOM 0 HD21 LEU B 19 6.216 1.250 4.327 1.00 0.00 H new ATOM 0 HD22 LEU B 19 7.834 1.141 3.593 1.00 0.00 H new ATOM 0 HD23 LEU B 19 6.803 2.555 3.269 1.00 0.00 H new ATOM 809 N LYS B 20 6.375 2.696 -1.497 1.00 0.00 N ATOM 810 CA LYS B 20 6.357 2.913 -2.944 1.00 0.00 C ATOM 811 C LYS B 20 7.215 4.113 -3.340 1.00 0.00 C ATOM 812 O LYS B 20 7.770 4.157 -4.438 1.00 0.00 O ATOM 813 CB LYS B 20 4.920 3.135 -3.416 1.00 0.00 C ATOM 814 CG LYS B 20 4.618 2.513 -4.768 1.00 0.00 C ATOM 815 CD LYS B 20 3.251 2.939 -5.280 1.00 0.00 C ATOM 816 CE LYS B 20 2.170 1.953 -4.867 1.00 0.00 C ATOM 817 NZ LYS B 20 0.840 2.609 -4.738 1.00 0.00 N ATOM 0 H LYS B 20 5.465 2.464 -1.100 1.00 0.00 H new ATOM 0 HA LYS B 20 6.772 2.025 -3.421 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.236 2.722 -2.675 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.725 4.206 -3.467 1.00 0.00 H new ATOM 0 HG2 LYS B 20 5.385 2.807 -5.485 1.00 0.00 H new ATOM 0 HG3 LYS B 20 4.656 1.427 -4.687 1.00 0.00 H new ATOM 0 HD2 LYS B 20 3.009 3.929 -4.894 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.277 3.018 -6.367 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.109 1.151 -5.603 1.00 0.00 H new ATOM 0 HE3 LYS B 20 2.442 1.493 -3.917 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.109 1.996 -5.151 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.629 2.771 -3.733 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 0.852 3.520 -5.240 1.00 0.00 H new ATOM 831 N GLN B 21 7.305 5.087 -2.443 1.00 0.00 N ATOM 832 CA GLN B 21 8.077 6.296 -2.698 1.00 0.00 C ATOM 833 C GLN B 21 9.555 6.115 -2.352 1.00 0.00 C ATOM 834 O GLN B 21 10.430 6.612 -3.060 1.00 0.00 O ATOM 835 CB GLN B 21 7.497 7.462 -1.896 1.00 0.00 C ATOM 836 CG GLN B 21 8.212 8.783 -2.134 1.00 0.00 C ATOM 837 CD GLN B 21 7.577 9.596 -3.245 1.00 0.00 C ATOM 838 OE1 GLN B 21 7.066 9.044 -4.220 1.00 0.00 O ATOM 839 NE2 GLN B 21 7.606 10.916 -3.103 1.00 0.00 N ATOM 0 H GLN B 21 6.851 5.063 -1.530 1.00 0.00 H new ATOM 0 HA GLN B 21 8.010 6.510 -3.765 1.00 0.00 H new ATOM 0 HB2 GLN B 21 6.444 7.578 -2.151 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.544 7.220 -0.834 1.00 0.00 H new ATOM 0 HG2 GLN B 21 8.207 9.366 -1.213 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.255 8.588 -2.382 1.00 0.00 H new ATOM 0 HE21 GLN B 21 8.040 11.331 -2.278 1.00 0.00 H new ATOM 0 HE22 GLN B 21 7.194 11.515 -3.818 1.00 0.00 H new ATOM 848 N LYS B 22 9.828 5.425 -1.249 1.00 0.00 N ATOM 849 CA LYS B 22 11.205 5.210 -0.803 1.00 0.00 C ATOM 850 C LYS B 22 11.817 3.931 -1.376 1.00 0.00 C ATOM 851 O LYS B 22 13.038 3.772 -1.371 1.00 0.00 O ATOM 852 CB LYS B 22 11.256 5.164 0.724 1.00 0.00 C ATOM 853 CG LYS B 22 10.420 4.046 1.324 1.00 0.00 C ATOM 854 CD LYS B 22 11.259 3.126 2.198 1.00 0.00 C ATOM 855 CE LYS B 22 11.435 3.695 3.597 1.00 0.00 C ATOM 856 NZ LYS B 22 10.130 3.905 4.281 1.00 0.00 N ATOM 0 H LYS B 22 9.119 5.006 -0.648 1.00 0.00 H new ATOM 0 HA LYS B 22 11.796 6.047 -1.175 1.00 0.00 H new ATOM 0 HB2 LYS B 22 12.292 5.043 1.042 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.910 6.119 1.120 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.611 4.474 1.916 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.958 3.467 0.524 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.784 2.147 2.259 1.00 0.00 H new ATOM 0 HD3 LYS B 22 12.236 2.977 1.739 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.050 3.018 4.189 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.970 4.643 3.538 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 10.270 3.878 5.311 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 9.740 4.830 4.009 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 9.467 3.154 4.002 1.00 0.00 H new ATOM 870 N VAL B 23 10.977 3.015 -1.859 1.00 0.00 N ATOM 871 CA VAL B 23 11.458 1.750 -2.418 1.00 0.00 C ATOM 872 C VAL B 23 12.671 1.965 -3.324 1.00 0.00 C ATOM 873 O VAL B 23 13.745 1.417 -3.079 1.00 0.00 O ATOM 874 CB VAL B 23 10.356 1.017 -3.214 1.00 0.00 C ATOM 875 CG1 VAL B 23 10.903 -0.257 -3.847 1.00 0.00 C ATOM 876 CG2 VAL B 23 9.170 0.699 -2.315 1.00 0.00 C ATOM 0 H VAL B 23 9.963 3.124 -1.875 1.00 0.00 H new ATOM 0 HA VAL B 23 11.749 1.131 -1.569 1.00 0.00 H new ATOM 0 HB VAL B 23 10.017 1.676 -4.013 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.110 -0.757 -4.403 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.718 -0.005 -4.526 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.273 -0.921 -3.066 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.404 0.183 -2.893 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.497 0.061 -1.494 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.759 1.625 -1.913 1.00 0.00 H new ATOM 886 N GLN B 24 12.492 2.770 -4.366 1.00 0.00 N ATOM 887 CA GLN B 24 13.572 3.057 -5.300 1.00 0.00 C ATOM 888 C GLN B 24 14.709 3.802 -4.606 1.00 0.00 C ATOM 889 O GLN B 24 15.869 3.688 -4.999 1.00 0.00 O ATOM 890 CB GLN B 24 13.053 3.880 -6.479 1.00 0.00 C ATOM 891 CG GLN B 24 12.196 5.066 -6.063 1.00 0.00 C ATOM 892 CD GLN B 24 12.790 6.395 -6.489 1.00 0.00 C ATOM 893 OE1 GLN B 24 13.631 6.454 -7.385 1.00 0.00 O ATOM 894 NE2 GLN B 24 12.354 7.471 -5.843 1.00 0.00 N ATOM 0 H GLN B 24 11.610 3.234 -4.584 1.00 0.00 H new ATOM 0 HA GLN B 24 13.957 2.107 -5.672 1.00 0.00 H new ATOM 0 HB2 GLN B 24 13.901 4.241 -7.060 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.470 3.233 -7.134 1.00 0.00 H new ATOM 0 HG2 GLN B 24 11.202 4.961 -6.498 1.00 0.00 H new ATOM 0 HG3 GLN B 24 12.073 5.058 -4.980 1.00 0.00 H new ATOM 0 HE21 GLN B 24 11.655 7.375 -5.106 1.00 0.00 H new ATOM 0 HE22 GLN B 24 12.718 8.393 -6.084 1.00 0.00 H new ATOM 903 N ALA B 25 14.366 4.563 -3.571 1.00 0.00 N ATOM 904 CA ALA B 25 15.357 5.325 -2.822 1.00 0.00 C ATOM 905 C ALA B 25 16.252 4.403 -2.000 1.00 0.00 C ATOM 906 O ALA B 25 17.447 4.657 -1.847 1.00 0.00 O ATOM 907 CB ALA B 25 14.672 6.342 -1.922 1.00 0.00 C ATOM 0 H ALA B 25 13.409 4.668 -3.233 1.00 0.00 H new ATOM 0 HA ALA B 25 15.986 5.856 -3.536 1.00 0.00 H new ATOM 0 HB1 ALA B 25 15.425 6.904 -1.369 1.00 0.00 H new ATOM 0 HB2 ALA B 25 14.082 7.028 -2.531 1.00 0.00 H new ATOM 0 HB3 ALA B 25 14.017 5.825 -1.221 1.00 0.00 H new ATOM 913 N LEU B 26 15.666 3.333 -1.473 1.00 0.00 N ATOM 914 CA LEU B 26 16.412 2.374 -0.666 1.00 0.00 C ATOM 915 C LEU B 26 17.437 1.631 -1.518 1.00 0.00 C ATOM 916 O LEU B 26 18.639 1.698 -1.261 1.00 0.00 O ATOM 917 CB LEU B 26 15.460 1.372 -0.010 1.00 0.00 C ATOM 918 CG LEU B 26 14.418 1.982 0.929 1.00 0.00 C ATOM 919 CD1 LEU B 26 13.552 0.893 1.542 1.00 0.00 C ATOM 920 CD2 LEU B 26 15.097 2.800 2.017 1.00 0.00 C ATOM 0 H LEU B 26 14.678 3.108 -1.590 1.00 0.00 H new ATOM 0 HA LEU B 26 16.939 2.926 0.112 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.941 0.822 -0.794 1.00 0.00 H new ATOM 0 HB3 LEU B 26 16.051 0.647 0.550 1.00 0.00 H new ATOM 0 HG LEU B 26 13.777 2.646 0.349 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.816 1.345 2.207 1.00 0.00 H new ATOM 0 HD12 LEU B 26 13.039 0.347 0.750 1.00 0.00 H new ATOM 0 HD13 LEU B 26 14.179 0.205 2.109 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.341 3.227 2.676 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.761 2.157 2.595 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.676 3.603 1.561 1.00 0.00 H new ATOM 932 N ARG B 27 16.951 0.919 -2.531 1.00 0.00 N ATOM 933 CA ARG B 27 17.823 0.159 -3.421 1.00 0.00 C ATOM 934 C ARG B 27 18.905 1.049 -4.028 1.00 0.00 C ATOM 935 O ARG B 27 20.043 0.619 -4.210 1.00 0.00 O ATOM 936 CB ARG B 27 17.004 -0.498 -4.535 1.00 0.00 C ATOM 937 CG ARG B 27 16.041 0.450 -5.232 1.00 0.00 C ATOM 938 CD ARG B 27 14.725 -0.236 -5.563 1.00 0.00 C ATOM 939 NE ARG B 27 14.233 0.134 -6.888 1.00 0.00 N ATOM 940 CZ ARG B 27 14.834 -0.210 -8.025 1.00 0.00 C ATOM 941 NH1 ARG B 27 15.947 -0.932 -8.002 1.00 0.00 N ATOM 942 NH2 ARG B 27 14.320 0.169 -9.187 1.00 0.00 N ATOM 0 H ARG B 27 15.958 0.853 -2.756 1.00 0.00 H new ATOM 0 HA ARG B 27 18.310 -0.616 -2.829 1.00 0.00 H new ATOM 0 HB2 ARG B 27 17.686 -0.917 -5.275 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.439 -1.330 -4.115 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.852 1.313 -4.593 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.497 0.825 -6.148 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.857 -1.317 -5.514 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.980 0.028 -4.813 1.00 0.00 H new ATOM 0 HE ARG B 27 13.379 0.688 -6.945 1.00 0.00 H new ATOM 0 HH11 ARG B 27 16.346 -1.226 -7.110 1.00 0.00 H new ATOM 0 HH12 ARG B 27 16.404 -1.193 -8.876 1.00 0.00 H new ATOM 0 HH21 ARG B 27 13.464 0.724 -9.210 1.00 0.00 H new ATOM 0 HH22 ARG B 27 14.780 -0.094 -10.058 1.00 0.00 H new ATOM 956 N HIS B 28 18.543 2.290 -4.337 1.00 0.00 N ATOM 957 CA HIS B 28 19.487 3.236 -4.921 1.00 0.00 C ATOM 958 C HIS B 28 20.603 3.568 -3.934 1.00 0.00 C ATOM 959 O HIS B 28 21.772 3.652 -4.310 1.00 0.00 O ATOM 960 CB HIS B 28 18.764 4.517 -5.343 1.00 0.00 C ATOM 961 CG HIS B 28 18.360 4.527 -6.784 1.00 0.00 C ATOM 962 ND1 HIS B 28 17.167 4.024 -7.251 1.00 0.00 N ATOM 963 CD2 HIS B 28 19.022 4.993 -7.874 1.00 0.00 C ATOM 964 CE1 HIS B 28 17.140 4.195 -8.580 1.00 0.00 C ATOM 965 NE2 HIS B 28 18.242 4.780 -9.008 1.00 0.00 N ATOM 0 H HIS B 28 17.605 2.663 -4.193 1.00 0.00 H new ATOM 0 HA HIS B 28 19.931 2.772 -5.802 1.00 0.00 H new ATOM 0 HB2 HIS B 28 17.876 4.644 -4.724 1.00 0.00 H new ATOM 0 HB3 HIS B 28 19.413 5.371 -5.150 1.00 0.00 H new ATOM 0 HD1 HIS B 28 16.433 3.597 -6.686 1.00 0.00 H new ATOM 0 HD2 HIS B 28 19.998 5.455 -7.863 1.00 0.00 H new ATOM 0 HE1 HIS B 28 16.322 3.893 -9.218 1.00 0.00 H new ATOM 973 N LYS B 29 20.233 3.753 -2.671 1.00 0.00 N ATOM 974 CA LYS B 29 21.202 4.074 -1.631 1.00 0.00 C ATOM 975 C LYS B 29 22.212 2.943 -1.462 1.00 0.00 C ATOM 976 O LYS B 29 23.369 3.177 -1.113 1.00 0.00 O ATOM 977 CB LYS B 29 20.485 4.343 -0.304 1.00 0.00 C ATOM 978 CG LYS B 29 20.739 5.734 0.253 1.00 0.00 C ATOM 979 CD LYS B 29 20.280 5.845 1.699 1.00 0.00 C ATOM 980 CE LYS B 29 21.174 6.780 2.498 1.00 0.00 C ATOM 981 NZ LYS B 29 22.108 6.032 3.385 1.00 0.00 N ATOM 0 H LYS B 29 19.269 3.686 -2.344 1.00 0.00 H new ATOM 0 HA LYS B 29 21.740 4.973 -1.932 1.00 0.00 H new ATOM 0 HB2 LYS B 29 19.413 4.208 -0.446 1.00 0.00 H new ATOM 0 HB3 LYS B 29 20.805 3.603 0.429 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.802 5.965 0.188 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.215 6.472 -0.354 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.253 6.209 1.729 1.00 0.00 H new ATOM 0 HD3 LYS B 29 20.282 4.857 2.159 1.00 0.00 H new ATOM 0 HE2 LYS B 29 21.746 7.407 1.815 1.00 0.00 H new ATOM 0 HE3 LYS B 29 20.556 7.446 3.100 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 22.700 6.705 3.912 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 21.562 5.453 4.054 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 22.715 5.415 2.808 1.00 0.00 H new ATOM 995 N GLY B 30 21.766 1.715 -1.711 1.00 0.00 N ATOM 996 CA GLY B 30 22.643 0.567 -1.580 1.00 0.00 C ATOM 997 C GLY B 30 23.520 0.365 -2.800 1.00 0.00 C ATOM 998 O GLY B 30 23.464 -0.680 -3.448 1.00 0.00 O ATOM 0 H GLY B 30 20.813 1.495 -2.001 1.00 0.00 H new ATOM 0 HA2 GLY B 30 23.274 0.694 -0.700 1.00 0.00 H new ATOM 0 HA3 GLY B 30 22.043 -0.328 -1.416 1.00 0.00 H new HETATM 1002 N NH2 B 31 24.336 1.364 -3.118 1.00 0.00 N TER 1005 NH2 B 31