USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 468 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 ASN : amide:sc= -1.05 X(o=-1.5,f=-1.6) USER MOD Set 1.2: B 16 ASN : amide:sc= -0.493 K(o=-1.5,f=-4.5!) USER MOD Single : A 1 GLU N :NH3+ -109:sc= 0.114 (180deg=-0.24) USER MOD Single : A 4 GLN : amide:sc= -0.0548 X(o=-0.055,f=-0.055) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.095) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.00205 X(o=-0.002,f=0) USER MOD Single : A 21 GLN : amide:sc= -1.36! K(o=-1.4!,f=-0.77) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 GLU N :NH3+ 146:sc= -0.156 (180deg=-1.16) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.106 X(o=-0.11,f=-0.11) USER MOD Single : B 13 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0192) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -170:sc= 1.19 (180deg=1.06) USER MOD Single : B 21 GLN : amide:sc= -1.23! K(o=-1.2!,f=-0.65) USER MOD Single : B 22 LYS NZ :NH3+ -140:sc= 0.116 (180deg=-0.0121) USER MOD Single : B 24 GLN : amide:sc= -0.761 K(o=-0.76,f=-3.7!) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0287) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -18.874 -0.848 -5.436 1.00 0.00 N ATOM 8 CA GLU A 1 -19.764 -1.539 -4.517 1.00 0.00 C ATOM 9 C GLU A 1 -19.033 -1.883 -3.223 1.00 0.00 C ATOM 10 O GLU A 1 -17.800 -1.932 -3.198 1.00 0.00 O ATOM 11 CB GLU A 1 -20.318 -2.810 -5.167 1.00 0.00 C ATOM 12 CG GLU A 1 -21.417 -3.469 -4.354 1.00 0.00 C ATOM 13 CD GLU A 1 -22.572 -2.531 -4.096 1.00 0.00 C ATOM 14 OE1 GLU A 1 -23.276 -2.155 -5.058 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.769 -2.149 -2.927 1.00 0.00 O ATOM 0 H1 GLU A 1 -19.156 0.151 -5.507 1.00 0.00 H new ATOM 0 H2 GLU A 1 -17.897 -0.908 -5.084 1.00 0.00 H new ATOM 0 H3 GLU A 1 -18.932 -1.292 -6.375 1.00 0.00 H new ATOM 0 HA GLU A 1 -20.597 -0.877 -4.279 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -20.704 -2.565 -6.156 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.504 -3.521 -5.310 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.778 -4.352 -4.882 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -21.009 -3.811 -3.403 1.00 0.00 H new ATOM 22 N VAL A 2 -19.795 -2.121 -2.157 1.00 0.00 N ATOM 23 CA VAL A 2 -19.226 -2.459 -0.855 1.00 0.00 C ATOM 24 C VAL A 2 -18.262 -3.635 -0.971 1.00 0.00 C ATOM 25 O VAL A 2 -17.111 -3.545 -0.546 1.00 0.00 O ATOM 26 CB VAL A 2 -20.324 -2.816 0.171 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.742 -2.931 1.571 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.446 -1.796 0.147 1.00 0.00 C ATOM 0 H VAL A 2 -20.814 -2.085 -2.171 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.690 -1.576 -0.508 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.738 -3.784 -0.110 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.535 -3.183 2.275 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.982 -3.712 1.586 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -19.291 -1.981 1.857 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.205 -2.072 0.879 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.048 -0.811 0.391 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.893 -1.770 -0.847 1.00 0.00 H new ATOM 38 N ALA A 3 -18.735 -4.731 -1.557 1.00 0.00 N ATOM 39 CA ALA A 3 -17.916 -5.927 -1.737 1.00 0.00 C ATOM 40 C ALA A 3 -16.630 -5.602 -2.488 1.00 0.00 C ATOM 41 O ALA A 3 -15.546 -6.035 -2.101 1.00 0.00 O ATOM 42 CB ALA A 3 -18.704 -6.994 -2.479 1.00 0.00 C ATOM 0 H ALA A 3 -19.686 -4.816 -1.917 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.645 -6.306 -0.752 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.084 -7.881 -2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.594 -7.254 -1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.000 -6.614 -3.457 1.00 0.00 H new ATOM 48 N GLN A 4 -16.763 -4.820 -3.553 1.00 0.00 N ATOM 49 CA GLN A 4 -15.625 -4.408 -4.367 1.00 0.00 C ATOM 50 C GLN A 4 -14.606 -3.660 -3.525 1.00 0.00 C ATOM 51 O GLN A 4 -13.408 -3.949 -3.569 1.00 0.00 O ATOM 52 CB GLN A 4 -16.097 -3.493 -5.484 1.00 0.00 C ATOM 53 CG GLN A 4 -17.101 -4.138 -6.424 1.00 0.00 C ATOM 54 CD GLN A 4 -16.547 -5.375 -7.101 1.00 0.00 C ATOM 55 OE1 GLN A 4 -15.509 -5.327 -7.759 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.247 -6.490 -6.955 1.00 0.00 N ATOM 0 H GLN A 4 -17.659 -4.455 -3.876 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.162 -5.303 -4.783 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.545 -2.601 -5.045 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.233 -3.164 -6.061 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -17.998 -4.404 -5.866 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -17.400 -3.415 -7.183 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -18.103 -6.486 -6.400 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -16.930 -7.353 -7.397 1.00 0.00 H new ATOM 65 N LEU A 5 -15.103 -2.697 -2.764 1.00 0.00 N ATOM 66 CA LEU A 5 -14.273 -1.885 -1.895 1.00 0.00 C ATOM 67 C LEU A 5 -13.588 -2.751 -0.844 1.00 0.00 C ATOM 68 O LEU A 5 -12.403 -2.586 -0.582 1.00 0.00 O ATOM 69 CB LEU A 5 -15.131 -0.808 -1.236 1.00 0.00 C ATOM 70 CG LEU A 5 -15.664 0.268 -2.182 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.645 1.172 -1.458 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.524 1.085 -2.767 1.00 0.00 C ATOM 0 H LEU A 5 -16.094 -2.458 -2.733 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.495 -1.405 -2.488 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.977 -1.290 -0.746 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.543 -0.325 -0.456 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.186 -0.227 -3.001 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.015 1.932 -2.146 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.482 0.579 -1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.144 1.655 -0.619 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.927 1.844 -3.437 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.972 1.568 -1.961 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.854 0.429 -3.323 1.00 0.00 H new ATOM 84 N GLU A 6 -14.333 -3.691 -0.265 1.00 0.00 N ATOM 85 CA GLU A 6 -13.782 -4.601 0.744 1.00 0.00 C ATOM 86 C GLU A 6 -12.602 -5.381 0.173 1.00 0.00 C ATOM 87 O GLU A 6 -11.584 -5.573 0.842 1.00 0.00 O ATOM 88 CB GLU A 6 -14.851 -5.588 1.220 1.00 0.00 C ATOM 89 CG GLU A 6 -15.950 -4.964 2.065 1.00 0.00 C ATOM 90 CD GLU A 6 -15.541 -4.740 3.508 1.00 0.00 C ATOM 91 OE1 GLU A 6 -14.376 -5.025 3.862 1.00 0.00 O ATOM 92 OE2 GLU A 6 -16.393 -4.293 4.305 1.00 0.00 O ATOM 0 H GLU A 6 -15.319 -3.844 -0.475 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.444 -4.000 1.588 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.304 -6.062 0.349 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.369 -6.377 1.798 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.241 -4.010 1.624 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.829 -5.608 2.039 1.00 0.00 H new ATOM 99 N LYS A 7 -12.746 -5.819 -1.073 1.00 0.00 N ATOM 100 CA LYS A 7 -11.696 -6.571 -1.748 1.00 0.00 C ATOM 101 C LYS A 7 -10.516 -5.658 -2.062 1.00 0.00 C ATOM 102 O LYS A 7 -9.358 -6.064 -1.972 1.00 0.00 O ATOM 103 CB LYS A 7 -12.243 -7.201 -3.028 1.00 0.00 C ATOM 104 CG LYS A 7 -13.381 -8.175 -2.775 1.00 0.00 C ATOM 105 CD LYS A 7 -14.009 -8.657 -4.070 1.00 0.00 C ATOM 106 CE LYS A 7 -15.188 -9.568 -3.798 1.00 0.00 C ATOM 107 NZ LYS A 7 -15.858 -9.993 -5.052 1.00 0.00 N ATOM 0 H LYS A 7 -13.582 -5.665 -1.637 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.350 -7.368 -1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.590 -6.412 -3.695 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.436 -7.721 -3.543 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.009 -9.030 -2.211 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.141 -7.694 -2.159 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.336 -7.801 -4.660 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.265 -9.188 -4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.849 -10.448 -3.251 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.905 -9.053 -3.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.659 -10.615 -4.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.204 -9.155 -5.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.180 -10.507 -5.651 1.00 0.00 H new ATOM 121 N GLU A 8 -10.824 -4.414 -2.404 1.00 0.00 N ATOM 122 CA GLU A 8 -9.808 -3.422 -2.711 1.00 0.00 C ATOM 123 C GLU A 8 -9.041 -3.064 -1.445 1.00 0.00 C ATOM 124 O GLU A 8 -7.819 -2.914 -1.465 1.00 0.00 O ATOM 125 CB GLU A 8 -10.468 -2.180 -3.310 1.00 0.00 C ATOM 126 CG GLU A 8 -9.510 -1.044 -3.618 1.00 0.00 C ATOM 127 CD GLU A 8 -8.571 -1.352 -4.763 1.00 0.00 C ATOM 128 OE1 GLU A 8 -7.794 -2.320 -4.659 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.609 -0.624 -5.772 1.00 0.00 O ATOM 0 H GLU A 8 -11.781 -4.068 -2.476 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.106 -3.830 -3.439 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.982 -2.464 -4.228 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.229 -1.819 -2.618 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.083 -0.148 -3.857 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.924 -0.819 -2.727 1.00 0.00 H new ATOM 136 N VAL A 9 -9.764 -2.956 -0.339 1.00 0.00 N ATOM 137 CA VAL A 9 -9.152 -2.653 0.939 1.00 0.00 C ATOM 138 C VAL A 9 -8.191 -3.771 1.308 1.00 0.00 C ATOM 139 O VAL A 9 -7.044 -3.523 1.672 1.00 0.00 O ATOM 140 CB VAL A 9 -10.208 -2.468 2.058 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.547 -2.416 3.428 1.00 0.00 C ATOM 142 CG2 VAL A 9 -11.015 -1.202 1.827 1.00 0.00 C ATOM 0 H VAL A 9 -10.777 -3.075 -0.305 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.613 -1.710 0.844 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.879 -3.327 2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.310 -2.286 4.195 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.007 -3.346 3.607 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.850 -1.579 3.464 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.751 -1.089 2.623 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.348 -0.340 1.826 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.526 -1.267 0.866 1.00 0.00 H new ATOM 152 N ALA A 10 -8.659 -5.007 1.171 1.00 0.00 N ATOM 153 CA ALA A 10 -7.840 -6.175 1.461 1.00 0.00 C ATOM 154 C ALA A 10 -6.638 -6.246 0.517 1.00 0.00 C ATOM 155 O ALA A 10 -5.577 -6.765 0.877 1.00 0.00 O ATOM 156 CB ALA A 10 -8.674 -7.442 1.356 1.00 0.00 C ATOM 0 H ALA A 10 -9.606 -5.225 0.859 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.465 -6.086 2.481 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.049 -8.308 1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.496 -7.397 2.071 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.076 -7.531 0.347 1.00 0.00 H new ATOM 162 N GLN A 11 -6.811 -5.700 -0.683 1.00 0.00 N ATOM 163 CA GLN A 11 -5.759 -5.668 -1.690 1.00 0.00 C ATOM 164 C GLN A 11 -4.669 -4.706 -1.248 1.00 0.00 C ATOM 165 O GLN A 11 -3.484 -5.045 -1.214 1.00 0.00 O ATOM 166 CB GLN A 11 -6.330 -5.199 -3.034 1.00 0.00 C ATOM 167 CG GLN A 11 -5.353 -5.316 -4.197 1.00 0.00 C ATOM 168 CD GLN A 11 -4.897 -6.739 -4.452 1.00 0.00 C ATOM 169 OE1 GLN A 11 -5.700 -7.619 -4.762 1.00 0.00 O ATOM 170 NE2 GLN A 11 -3.602 -6.969 -4.320 1.00 0.00 N ATOM 0 H GLN A 11 -7.685 -5.268 -0.983 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.347 -6.670 -1.806 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.222 -5.783 -3.262 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.645 -4.160 -2.941 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.823 -4.925 -5.099 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.482 -4.693 -3.996 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.973 -6.209 -4.061 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.232 -7.906 -4.477 1.00 0.00 H new ATOM 179 N ALA A 12 -5.093 -3.497 -0.911 1.00 0.00 N ATOM 180 CA ALA A 12 -4.180 -2.461 -0.469 1.00 0.00 C ATOM 181 C ALA A 12 -3.501 -2.849 0.833 1.00 0.00 C ATOM 182 O ALA A 12 -2.301 -2.644 0.993 1.00 0.00 O ATOM 183 CB ALA A 12 -4.903 -1.139 -0.318 1.00 0.00 C ATOM 0 H ALA A 12 -6.072 -3.211 -0.937 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.409 -2.348 -1.231 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.200 -0.376 0.014 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.330 -0.846 -1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.701 -1.242 0.418 1.00 0.00 H new ATOM 189 N GLU A 13 -4.273 -3.424 1.750 1.00 0.00 N ATOM 190 CA GLU A 13 -3.751 -3.862 3.036 1.00 0.00 C ATOM 191 C GLU A 13 -2.645 -4.892 2.839 1.00 0.00 C ATOM 192 O GLU A 13 -1.620 -4.853 3.520 1.00 0.00 O ATOM 193 CB GLU A 13 -4.879 -4.450 3.880 1.00 0.00 C ATOM 194 CG GLU A 13 -5.790 -3.406 4.511 1.00 0.00 C ATOM 195 CD GLU A 13 -5.272 -2.876 5.834 1.00 0.00 C ATOM 196 OE1 GLU A 13 -4.082 -2.503 5.918 1.00 0.00 O ATOM 197 OE2 GLU A 13 -6.066 -2.810 6.795 1.00 0.00 O ATOM 0 H GLU A 13 -5.270 -3.598 1.623 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.330 -3.002 3.557 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.480 -5.111 3.255 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.446 -5.064 4.670 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.912 -2.574 3.817 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.778 -3.841 4.664 1.00 0.00 H new ATOM 204 N ALA A 14 -2.851 -5.799 1.888 1.00 0.00 N ATOM 205 CA ALA A 14 -1.862 -6.824 1.587 1.00 0.00 C ATOM 206 C ALA A 14 -0.589 -6.187 1.048 1.00 0.00 C ATOM 207 O ALA A 14 0.513 -6.516 1.487 1.00 0.00 O ATOM 208 CB ALA A 14 -2.422 -7.828 0.588 1.00 0.00 C ATOM 0 H ALA A 14 -3.693 -5.843 1.315 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.620 -7.355 2.508 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.669 -8.587 0.374 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.308 -8.304 1.008 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.690 -7.313 -0.334 1.00 0.00 H new ATOM 214 N GLU A 15 -0.749 -5.255 0.111 1.00 0.00 N ATOM 215 CA GLU A 15 0.391 -4.556 -0.463 1.00 0.00 C ATOM 216 C GLU A 15 1.108 -3.753 0.607 1.00 0.00 C ATOM 217 O GLU A 15 2.321 -3.850 0.758 1.00 0.00 O ATOM 218 CB GLU A 15 -0.044 -3.600 -1.571 1.00 0.00 C ATOM 219 CG GLU A 15 -0.107 -4.213 -2.954 1.00 0.00 C ATOM 220 CD GLU A 15 -0.181 -3.151 -4.032 1.00 0.00 C ATOM 221 OE1 GLU A 15 -1.155 -2.372 -4.044 1.00 0.00 O ATOM 222 OE2 GLU A 15 0.755 -3.068 -4.855 1.00 0.00 O ATOM 0 H GLU A 15 -1.654 -4.970 -0.263 1.00 0.00 H new ATOM 0 HA GLU A 15 1.057 -5.311 -0.881 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.027 -3.201 -1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.646 -2.756 -1.595 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.772 -4.837 -3.117 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.978 -4.865 -3.024 1.00 0.00 H new ATOM 229 N ASN A 16 0.334 -2.955 1.334 1.00 0.00 N ATOM 230 CA ASN A 16 0.853 -2.098 2.397 1.00 0.00 C ATOM 231 C ASN A 16 1.711 -2.896 3.369 1.00 0.00 C ATOM 232 O ASN A 16 2.813 -2.479 3.730 1.00 0.00 O ATOM 233 CB ASN A 16 -0.322 -1.453 3.146 1.00 0.00 C ATOM 234 CG ASN A 16 0.071 -0.259 3.997 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.879 -0.367 4.920 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.525 0.889 3.706 1.00 0.00 N ATOM 0 H ASN A 16 -0.675 -2.883 1.203 1.00 0.00 H new ATOM 0 HA ASN A 16 1.477 -1.324 1.950 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.073 -1.139 2.421 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.789 -2.203 3.784 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.320 1.724 4.255 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.189 0.937 2.933 1.00 0.00 H new ATOM 243 N TYR A 17 1.196 -4.051 3.772 1.00 0.00 N ATOM 244 CA TYR A 17 1.893 -4.937 4.694 1.00 0.00 C ATOM 245 C TYR A 17 3.261 -5.335 4.142 1.00 0.00 C ATOM 246 O TYR A 17 4.249 -5.374 4.875 1.00 0.00 O ATOM 247 CB TYR A 17 1.046 -6.188 4.954 1.00 0.00 C ATOM 248 CG TYR A 17 1.620 -7.107 6.012 1.00 0.00 C ATOM 249 CD1 TYR A 17 1.900 -6.637 7.290 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.881 -8.443 5.731 1.00 0.00 C ATOM 251 CE1 TYR A 17 2.429 -7.471 8.255 1.00 0.00 C ATOM 252 CE2 TYR A 17 2.406 -9.284 6.692 1.00 0.00 C ATOM 253 CZ TYR A 17 2.680 -8.794 7.952 1.00 0.00 C ATOM 254 OH TYR A 17 3.215 -9.629 8.908 1.00 0.00 O ATOM 0 H TYR A 17 0.286 -4.399 3.470 1.00 0.00 H new ATOM 0 HA TYR A 17 2.047 -4.404 5.632 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.045 -5.881 5.257 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.940 -6.744 4.022 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.701 -5.603 7.532 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.670 -8.830 4.745 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.645 -7.090 9.242 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.601 -10.320 6.458 1.00 0.00 H new ATOM 0 HH TYR A 17 3.328 -10.527 8.532 1.00 0.00 H new ATOM 264 N GLN A 18 3.313 -5.622 2.846 1.00 0.00 N ATOM 265 CA GLN A 18 4.558 -6.017 2.201 1.00 0.00 C ATOM 266 C GLN A 18 5.477 -4.820 1.983 1.00 0.00 C ATOM 267 O GLN A 18 6.697 -4.939 2.112 1.00 0.00 O ATOM 268 CB GLN A 18 4.277 -6.720 0.873 1.00 0.00 C ATOM 269 CG GLN A 18 3.573 -8.056 1.043 1.00 0.00 C ATOM 270 CD GLN A 18 3.336 -8.765 -0.276 1.00 0.00 C ATOM 271 OE1 GLN A 18 4.269 -9.024 -1.034 1.00 0.00 O ATOM 272 NE2 GLN A 18 2.085 -9.091 -0.557 1.00 0.00 N ATOM 0 H GLN A 18 2.507 -5.588 2.222 1.00 0.00 H new ATOM 0 HA GLN A 18 5.067 -6.714 2.866 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.665 -6.070 0.247 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.218 -6.876 0.345 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.170 -8.696 1.693 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.617 -7.897 1.542 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.338 -8.859 0.098 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.867 -9.575 -1.428 1.00 0.00 H new ATOM 281 N LEU A 19 4.890 -3.670 1.661 1.00 0.00 N ATOM 282 CA LEU A 19 5.660 -2.449 1.433 1.00 0.00 C ATOM 283 C LEU A 19 6.426 -2.076 2.692 1.00 0.00 C ATOM 284 O LEU A 19 7.623 -1.798 2.644 1.00 0.00 O ATOM 285 CB LEU A 19 4.753 -1.281 1.034 1.00 0.00 C ATOM 286 CG LEU A 19 3.804 -1.528 -0.140 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.090 -0.246 -0.515 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.545 -2.085 -1.340 1.00 0.00 C ATOM 0 H LEU A 19 3.882 -3.558 1.552 1.00 0.00 H new ATOM 0 HA LEU A 19 6.355 -2.644 0.616 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.157 -0.999 1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.384 -0.426 0.790 1.00 0.00 H new ATOM 0 HG LEU A 19 3.068 -2.268 0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.418 -0.435 -1.352 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.515 0.113 0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.823 0.508 -0.802 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.843 -2.249 -2.157 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.310 -1.376 -1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.016 -3.030 -1.070 1.00 0.00 H new ATOM 300 N GLU A 20 5.726 -2.075 3.821 1.00 0.00 N ATOM 301 CA GLU A 20 6.336 -1.738 5.101 1.00 0.00 C ATOM 302 C GLU A 20 7.460 -2.710 5.443 1.00 0.00 C ATOM 303 O GLU A 20 8.502 -2.300 5.954 1.00 0.00 O ATOM 304 CB GLU A 20 5.282 -1.723 6.210 1.00 0.00 C ATOM 305 CG GLU A 20 4.307 -0.559 6.108 1.00 0.00 C ATOM 306 CD GLU A 20 4.967 0.782 6.369 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.523 0.967 7.474 1.00 0.00 O ATOM 308 OE2 GLU A 20 4.928 1.656 5.478 1.00 0.00 O ATOM 0 H GLU A 20 4.734 -2.304 3.875 1.00 0.00 H new ATOM 0 HA GLU A 20 6.766 -0.740 5.019 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.723 -2.658 6.181 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.784 -1.682 7.177 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.859 -0.552 5.114 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.497 -0.706 6.822 1.00 0.00 H new ATOM 315 N GLN A 21 7.252 -3.988 5.139 1.00 0.00 N ATOM 316 CA GLN A 21 8.264 -5.007 5.395 1.00 0.00 C ATOM 317 C GLN A 21 9.490 -4.767 4.525 1.00 0.00 C ATOM 318 O GLN A 21 10.626 -4.858 4.993 1.00 0.00 O ATOM 319 CB GLN A 21 7.712 -6.400 5.109 1.00 0.00 C ATOM 320 CG GLN A 21 6.694 -6.884 6.120 1.00 0.00 C ATOM 321 CD GLN A 21 6.183 -8.277 5.802 1.00 0.00 C ATOM 322 OE1 GLN A 21 5.472 -8.881 6.600 1.00 0.00 O ATOM 323 NE2 GLN A 21 6.540 -8.800 4.634 1.00 0.00 N ATOM 0 H GLN A 21 6.394 -4.342 4.716 1.00 0.00 H new ATOM 0 HA GLN A 21 8.545 -4.943 6.446 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.254 -6.401 4.120 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.541 -7.107 5.077 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.143 -6.882 7.113 1.00 0.00 H new ATOM 0 HG3 GLN A 21 5.855 -6.189 6.148 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.132 -8.268 3.997 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.222 -9.734 4.375 1.00 0.00 H new ATOM 332 N GLU A 22 9.243 -4.454 3.258 1.00 0.00 N ATOM 333 CA GLU A 22 10.303 -4.191 2.304 1.00 0.00 C ATOM 334 C GLU A 22 11.072 -2.943 2.720 1.00 0.00 C ATOM 335 O GLU A 22 12.299 -2.945 2.750 1.00 0.00 O ATOM 336 CB GLU A 22 9.701 -4.010 0.911 1.00 0.00 C ATOM 337 CG GLU A 22 10.722 -3.974 -0.211 1.00 0.00 C ATOM 338 CD GLU A 22 11.468 -5.284 -0.375 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.813 -6.349 -0.388 1.00 0.00 O ATOM 340 OE2 GLU A 22 12.706 -5.255 -0.529 1.00 0.00 O ATOM 0 H GLU A 22 8.304 -4.377 2.868 1.00 0.00 H new ATOM 0 HA GLU A 22 10.994 -5.034 2.282 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.000 -4.823 0.723 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.127 -3.084 0.894 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.218 -3.730 -1.146 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.439 -3.176 -0.017 1.00 0.00 H new ATOM 347 N VAL A 23 10.338 -1.885 3.065 1.00 0.00 N ATOM 348 CA VAL A 23 10.953 -0.638 3.498 1.00 0.00 C ATOM 349 C VAL A 23 11.797 -0.860 4.748 1.00 0.00 C ATOM 350 O VAL A 23 12.946 -0.428 4.806 1.00 0.00 O ATOM 351 CB VAL A 23 9.897 0.460 3.769 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.510 1.630 4.523 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.280 0.950 2.467 1.00 0.00 C ATOM 0 H VAL A 23 9.318 -1.870 3.052 1.00 0.00 H new ATOM 0 HA VAL A 23 11.595 -0.298 2.685 1.00 0.00 H new ATOM 0 HB VAL A 23 9.113 0.020 4.386 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.747 2.388 4.701 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.905 1.281 5.477 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.318 2.061 3.932 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.541 1.721 2.682 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.060 1.363 1.828 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.797 0.117 1.957 1.00 0.00 H new ATOM 363 N ALA A 24 11.229 -1.544 5.737 1.00 0.00 N ATOM 364 CA ALA A 24 11.942 -1.826 6.979 1.00 0.00 C ATOM 365 C ALA A 24 13.220 -2.604 6.703 1.00 0.00 C ATOM 366 O ALA A 24 14.278 -2.299 7.254 1.00 0.00 O ATOM 367 CB ALA A 24 11.059 -2.606 7.938 1.00 0.00 C ATOM 0 H ALA A 24 10.279 -1.913 5.703 1.00 0.00 H new ATOM 0 HA ALA A 24 12.205 -0.873 7.438 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.609 -2.806 8.858 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.167 -2.023 8.168 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.766 -3.550 7.477 1.00 0.00 H new ATOM 373 N GLN A 25 13.111 -3.607 5.839 1.00 0.00 N ATOM 374 CA GLN A 25 14.253 -4.434 5.471 1.00 0.00 C ATOM 375 C GLN A 25 15.313 -3.591 4.772 1.00 0.00 C ATOM 376 O GLN A 25 16.497 -3.669 5.103 1.00 0.00 O ATOM 377 CB GLN A 25 13.800 -5.572 4.556 1.00 0.00 C ATOM 378 CG GLN A 25 14.833 -6.673 4.390 1.00 0.00 C ATOM 379 CD GLN A 25 14.368 -7.762 3.445 1.00 0.00 C ATOM 380 OE1 GLN A 25 14.297 -7.558 2.234 1.00 0.00 O ATOM 381 NE2 GLN A 25 14.025 -8.918 3.993 1.00 0.00 N ATOM 0 H GLN A 25 12.239 -3.867 5.379 1.00 0.00 H new ATOM 0 HA GLN A 25 14.686 -4.858 6.377 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.883 -6.004 4.956 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.558 -5.163 3.575 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.762 -6.243 4.016 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.054 -7.110 5.364 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.099 -9.046 5.002 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.687 -9.680 3.406 1.00 0.00 H new ATOM 390 N LEU A 26 14.879 -2.779 3.814 1.00 0.00 N ATOM 391 CA LEU A 26 15.790 -1.920 3.075 1.00 0.00 C ATOM 392 C LEU A 26 16.455 -0.906 3.998 1.00 0.00 C ATOM 393 O LEU A 26 17.666 -0.740 3.952 1.00 0.00 O ATOM 394 CB LEU A 26 15.062 -1.210 1.938 1.00 0.00 C ATOM 395 CG LEU A 26 14.529 -2.127 0.832 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.840 -1.309 -0.248 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.655 -2.957 0.233 1.00 0.00 C ATOM 0 H LEU A 26 13.902 -2.699 3.533 1.00 0.00 H new ATOM 0 HA LEU A 26 16.569 -2.550 2.645 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.227 -0.649 2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.741 -0.484 1.490 1.00 0.00 H new ATOM 0 HG LEU A 26 13.799 -2.807 1.272 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.467 -1.975 -1.026 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.007 -0.758 0.189 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.552 -0.606 -0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.255 -3.601 -0.550 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.409 -2.294 -0.192 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.108 -3.571 1.011 1.00 0.00 H new ATOM 409 N GLU A 27 15.670 -0.244 4.846 1.00 0.00 N ATOM 410 CA GLU A 27 16.211 0.739 5.790 1.00 0.00 C ATOM 411 C GLU A 27 17.252 0.089 6.698 1.00 0.00 C ATOM 412 O GLU A 27 18.296 0.670 7.000 1.00 0.00 O ATOM 413 CB GLU A 27 15.095 1.318 6.664 1.00 0.00 C ATOM 414 CG GLU A 27 14.170 2.296 5.956 1.00 0.00 C ATOM 415 CD GLU A 27 14.769 3.680 5.798 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.826 3.958 6.408 1.00 0.00 O ATOM 417 OE2 GLU A 27 14.165 4.510 5.087 1.00 0.00 O ATOM 0 H GLU A 27 14.659 -0.368 4.901 1.00 0.00 H new ATOM 0 HA GLU A 27 16.673 1.537 5.210 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.498 0.495 7.058 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.547 1.821 7.519 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.920 1.901 4.971 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.237 2.373 6.515 1.00 0.00 H new ATOM 483 N GLU B 1 -19.781 1.172 5.793 1.00 0.00 N ATOM 484 CA GLU B 1 -20.482 1.815 4.694 1.00 0.00 C ATOM 485 C GLU B 1 -19.569 1.999 3.486 1.00 0.00 C ATOM 486 O GLU B 1 -18.347 1.890 3.595 1.00 0.00 O ATOM 487 CB GLU B 1 -21.089 3.166 5.123 1.00 0.00 C ATOM 488 CG GLU B 1 -20.133 4.126 5.822 1.00 0.00 C ATOM 489 CD GLU B 1 -19.975 3.860 7.310 1.00 0.00 C ATOM 490 OE1 GLU B 1 -20.541 2.873 7.817 1.00 0.00 O ATOM 491 OE2 GLU B 1 -19.270 4.640 7.982 1.00 0.00 O ATOM 0 H1 GLU B 1 -20.136 1.545 6.697 1.00 0.00 H new ATOM 0 H2 GLU B 1 -19.942 0.145 5.754 1.00 0.00 H new ATOM 0 H3 GLU B 1 -18.762 1.365 5.715 1.00 0.00 H new ATOM 0 HA GLU B 1 -21.300 1.155 4.405 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.490 3.661 4.238 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.930 2.971 5.788 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.155 4.061 5.345 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -20.490 5.146 5.681 1.00 0.00 H new ATOM 498 N VAL B 2 -20.177 2.282 2.337 1.00 0.00 N ATOM 499 CA VAL B 2 -19.434 2.493 1.100 1.00 0.00 C ATOM 500 C VAL B 2 -18.431 3.626 1.276 1.00 0.00 C ATOM 501 O VAL B 2 -17.252 3.477 0.957 1.00 0.00 O ATOM 502 CB VAL B 2 -20.376 2.804 -0.089 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.601 3.330 -1.288 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.163 1.562 -0.477 1.00 0.00 C ATOM 0 H VAL B 2 -21.188 2.371 2.238 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.903 1.568 0.874 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.070 3.581 0.230 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.292 3.538 -2.105 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.080 4.246 -1.011 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.875 2.583 -1.608 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.821 1.795 -1.314 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.473 0.770 -0.768 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.760 1.229 0.372 1.00 0.00 H new ATOM 514 N GLN B 3 -18.904 4.746 1.815 1.00 0.00 N ATOM 515 CA GLN B 3 -18.046 5.895 2.060 1.00 0.00 C ATOM 516 C GLN B 3 -16.910 5.503 2.992 1.00 0.00 C ATOM 517 O GLN B 3 -15.768 5.914 2.801 1.00 0.00 O ATOM 518 CB GLN B 3 -18.842 7.042 2.686 1.00 0.00 C ATOM 519 CG GLN B 3 -18.013 8.295 2.918 1.00 0.00 C ATOM 520 CD GLN B 3 -18.748 9.339 3.728 1.00 0.00 C ATOM 521 OE1 GLN B 3 -19.033 9.138 4.909 1.00 0.00 O ATOM 522 NE2 GLN B 3 -19.062 10.457 3.101 1.00 0.00 N ATOM 0 H GLN B 3 -19.877 4.880 2.090 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.640 6.228 1.105 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.684 7.287 2.038 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.258 6.709 3.637 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.090 8.025 3.432 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -17.729 8.721 1.956 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -18.806 10.582 2.121 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.560 11.197 3.596 1.00 0.00 H new ATOM 531 N ALA B 4 -17.239 4.689 3.989 1.00 0.00 N ATOM 532 CA ALA B 4 -16.258 4.218 4.957 1.00 0.00 C ATOM 533 C ALA B 4 -15.107 3.507 4.264 1.00 0.00 C ATOM 534 O ALA B 4 -13.935 3.780 4.527 1.00 0.00 O ATOM 535 CB ALA B 4 -16.916 3.281 5.954 1.00 0.00 C ATOM 0 H ALA B 4 -18.184 4.340 4.148 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.860 5.085 5.485 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -16.173 2.935 6.673 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.711 3.809 6.480 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.336 2.425 5.426 1.00 0.00 H new ATOM 541 N LEU B 5 -15.459 2.589 3.379 1.00 0.00 N ATOM 542 CA LEU B 5 -14.475 1.819 2.644 1.00 0.00 C ATOM 543 C LEU B 5 -13.719 2.682 1.645 1.00 0.00 C ATOM 544 O LEU B 5 -12.538 2.452 1.404 1.00 0.00 O ATOM 545 CB LEU B 5 -15.150 0.650 1.930 1.00 0.00 C ATOM 546 CG LEU B 5 -15.776 -0.392 2.855 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.558 -1.416 2.052 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.700 -1.075 3.681 1.00 0.00 C ATOM 0 H LEU B 5 -16.427 2.359 3.153 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.751 1.432 3.361 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.925 1.043 1.272 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.414 0.156 1.296 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.466 0.114 3.531 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.997 -2.150 2.728 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.351 -0.915 1.497 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.889 -1.919 1.354 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -15.159 -1.815 4.336 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.990 -1.568 3.017 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.177 -0.332 4.283 1.00 0.00 H new ATOM 560 N LYS B 6 -14.383 3.683 1.071 1.00 0.00 N ATOM 561 CA LYS B 6 -13.723 4.555 0.117 1.00 0.00 C ATOM 562 C LYS B 6 -12.611 5.325 0.803 1.00 0.00 C ATOM 563 O LYS B 6 -11.523 5.485 0.251 1.00 0.00 O ATOM 564 CB LYS B 6 -14.722 5.510 -0.522 1.00 0.00 C ATOM 565 CG LYS B 6 -15.740 4.807 -1.401 1.00 0.00 C ATOM 566 CD LYS B 6 -16.711 5.789 -2.023 1.00 0.00 C ATOM 567 CE LYS B 6 -16.030 6.665 -3.064 1.00 0.00 C ATOM 568 NZ LYS B 6 -16.963 7.649 -3.674 1.00 0.00 N ATOM 0 H LYS B 6 -15.363 3.904 1.249 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.290 3.943 -0.674 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.245 6.058 0.262 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.182 6.245 -1.119 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.224 4.257 -2.188 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.290 4.076 -0.809 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.534 5.244 -2.486 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.143 6.417 -1.244 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.198 7.196 -2.601 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.609 6.034 -3.847 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.453 8.222 -4.376 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -17.744 7.144 -4.140 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.346 8.270 -2.933 1.00 0.00 H new ATOM 582 N LYS B 7 -12.881 5.770 2.025 1.00 0.00 N ATOM 583 CA LYS B 7 -11.885 6.492 2.798 1.00 0.00 C ATOM 584 C LYS B 7 -10.756 5.541 3.162 1.00 0.00 C ATOM 585 O LYS B 7 -9.588 5.923 3.167 1.00 0.00 O ATOM 586 CB LYS B 7 -12.487 7.106 4.069 1.00 0.00 C ATOM 587 CG LYS B 7 -13.777 7.894 3.850 1.00 0.00 C ATOM 588 CD LYS B 7 -13.735 8.757 2.594 1.00 0.00 C ATOM 589 CE LYS B 7 -12.616 9.788 2.642 1.00 0.00 C ATOM 590 NZ LYS B 7 -12.641 10.692 1.459 1.00 0.00 N ATOM 0 H LYS B 7 -13.776 5.643 2.497 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.504 7.312 2.190 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.683 6.307 4.784 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.747 7.766 4.523 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -14.614 7.200 3.781 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -13.961 8.530 4.716 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.601 8.118 1.721 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.691 9.266 2.473 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.707 10.380 3.553 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -11.654 9.277 2.688 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -11.863 11.379 1.530 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -12.529 10.131 0.591 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.549 11.199 1.429 1.00 0.00 H new ATOM 604 N ARG B 8 -11.118 4.288 3.428 1.00 0.00 N ATOM 605 CA ARG B 8 -10.143 3.260 3.760 1.00 0.00 C ATOM 606 C ARG B 8 -9.225 3.023 2.565 1.00 0.00 C ATOM 607 O ARG B 8 -8.006 2.965 2.708 1.00 0.00 O ATOM 608 CB ARG B 8 -10.849 1.955 4.143 1.00 0.00 C ATOM 609 CG ARG B 8 -9.908 0.877 4.652 1.00 0.00 C ATOM 610 CD ARG B 8 -9.291 1.274 5.978 1.00 0.00 C ATOM 611 NE ARG B 8 -8.314 0.298 6.461 1.00 0.00 N ATOM 612 CZ ARG B 8 -7.466 0.538 7.463 1.00 0.00 C ATOM 613 NH1 ARG B 8 -7.496 1.707 8.094 1.00 0.00 N ATOM 614 NH2 ARG B 8 -6.589 -0.388 7.834 1.00 0.00 N ATOM 0 H ARG B 8 -12.085 3.962 3.419 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.552 3.596 4.612 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.593 2.167 4.911 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.386 1.575 3.274 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.452 -0.061 4.767 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.121 0.701 3.919 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.807 2.245 5.873 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -10.080 1.390 6.721 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.279 -0.615 6.007 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.167 2.421 7.813 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.848 1.890 8.860 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.562 -1.287 7.352 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -5.943 -0.200 8.600 1.00 0.00 H new ATOM 628 N VAL B 9 -9.831 2.908 1.386 1.00 0.00 N ATOM 629 CA VAL B 9 -9.085 2.699 0.153 1.00 0.00 C ATOM 630 C VAL B 9 -8.134 3.867 -0.089 1.00 0.00 C ATOM 631 O VAL B 9 -6.954 3.669 -0.377 1.00 0.00 O ATOM 632 CB VAL B 9 -10.029 2.540 -1.063 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.243 2.499 -2.365 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.875 1.285 -0.924 1.00 0.00 C ATOM 0 H VAL B 9 -10.842 2.957 1.261 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.515 1.777 0.265 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.688 3.408 -1.088 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.932 2.387 -3.202 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.680 3.425 -2.480 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.553 1.655 -2.347 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.532 1.191 -1.789 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.225 0.412 -0.866 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.476 1.350 -0.017 1.00 0.00 H new ATOM 644 N GLN B 10 -8.652 5.084 0.047 1.00 0.00 N ATOM 645 CA GLN B 10 -7.848 6.285 -0.143 1.00 0.00 C ATOM 646 C GLN B 10 -6.714 6.351 0.877 1.00 0.00 C ATOM 647 O GLN B 10 -5.593 6.728 0.541 1.00 0.00 O ATOM 648 CB GLN B 10 -8.721 7.532 -0.035 1.00 0.00 C ATOM 649 CG GLN B 10 -9.719 7.670 -1.173 1.00 0.00 C ATOM 650 CD GLN B 10 -9.045 7.842 -2.523 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.224 8.741 -2.712 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.394 6.989 -3.476 1.00 0.00 N ATOM 0 H GLN B 10 -9.627 5.264 0.288 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.411 6.243 -1.141 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.261 7.507 0.911 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.081 8.414 -0.014 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.358 6.787 -1.200 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.366 8.526 -0.982 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.078 6.258 -3.281 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -8.979 7.064 -4.405 1.00 0.00 H new ATOM 661 N ALA B 11 -7.009 5.972 2.115 1.00 0.00 N ATOM 662 CA ALA B 11 -6.015 5.977 3.178 1.00 0.00 C ATOM 663 C ALA B 11 -4.914 4.977 2.868 1.00 0.00 C ATOM 664 O ALA B 11 -3.727 5.298 2.939 1.00 0.00 O ATOM 665 CB ALA B 11 -6.663 5.654 4.516 1.00 0.00 C ATOM 0 H ALA B 11 -7.934 5.656 2.407 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.577 6.973 3.241 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.905 5.662 5.299 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.425 6.400 4.741 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -7.124 4.668 4.468 1.00 0.00 H new ATOM 671 N LEU B 12 -5.320 3.768 2.504 1.00 0.00 N ATOM 672 CA LEU B 12 -4.377 2.715 2.163 1.00 0.00 C ATOM 673 C LEU B 12 -3.549 3.094 0.952 1.00 0.00 C ATOM 674 O LEU B 12 -2.331 3.056 1.005 1.00 0.00 O ATOM 675 CB LEU B 12 -5.107 1.408 1.891 1.00 0.00 C ATOM 676 CG LEU B 12 -5.648 0.707 3.130 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.656 -0.362 2.742 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.503 0.095 3.913 1.00 0.00 C ATOM 0 H LEU B 12 -6.300 3.493 2.438 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.710 2.583 3.015 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.936 1.606 1.212 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.428 0.730 1.375 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.155 1.441 3.757 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.031 -0.852 3.641 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.486 0.098 2.206 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.175 -1.100 2.101 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.894 -0.406 4.799 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.981 -0.629 3.288 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.809 0.879 4.216 1.00 0.00 H new ATOM 690 N LYS B 13 -4.213 3.469 -0.140 1.00 0.00 N ATOM 691 CA LYS B 13 -3.521 3.861 -1.366 1.00 0.00 C ATOM 692 C LYS B 13 -2.541 4.999 -1.094 1.00 0.00 C ATOM 693 O LYS B 13 -1.455 5.025 -1.658 1.00 0.00 O ATOM 694 CB LYS B 13 -4.521 4.274 -2.451 1.00 0.00 C ATOM 695 CG LYS B 13 -4.914 3.145 -3.407 1.00 0.00 C ATOM 696 CD LYS B 13 -5.517 1.950 -2.682 1.00 0.00 C ATOM 697 CE LYS B 13 -6.054 0.909 -3.657 1.00 0.00 C ATOM 698 NZ LYS B 13 -4.980 0.314 -4.501 1.00 0.00 N ATOM 0 H LYS B 13 -5.230 3.510 -0.200 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.961 2.997 -1.724 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.421 4.659 -1.972 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.094 5.093 -3.030 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.631 3.523 -4.136 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.034 2.822 -3.964 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.761 1.494 -2.043 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.323 2.289 -2.031 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.555 0.117 -3.100 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.804 1.370 -4.300 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.383 -0.435 -5.099 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.563 1.052 -5.104 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.242 -0.091 -3.890 1.00 0.00 H new ATOM 712 N ALA B 14 -2.918 5.916 -0.208 1.00 0.00 N ATOM 713 CA ALA B 14 -2.045 7.033 0.152 1.00 0.00 C ATOM 714 C ALA B 14 -0.799 6.513 0.861 1.00 0.00 C ATOM 715 O ALA B 14 0.325 6.934 0.571 1.00 0.00 O ATOM 716 CB ALA B 14 -2.780 8.032 1.034 1.00 0.00 C ATOM 0 H ALA B 14 -3.817 5.910 0.273 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.744 7.546 -0.762 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.111 8.854 1.289 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.646 8.422 0.499 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.111 7.537 1.947 1.00 0.00 H new ATOM 722 N ARG B 15 -1.006 5.569 1.773 1.00 0.00 N ATOM 723 CA ARG B 15 0.092 4.953 2.506 1.00 0.00 C ATOM 724 C ARG B 15 0.939 4.135 1.546 1.00 0.00 C ATOM 725 O ARG B 15 2.167 4.190 1.564 1.00 0.00 O ATOM 726 CB ARG B 15 -0.441 4.038 3.611 1.00 0.00 C ATOM 727 CG ARG B 15 -1.035 4.761 4.804 1.00 0.00 C ATOM 728 CD ARG B 15 0.026 5.544 5.554 1.00 0.00 C ATOM 729 NE ARG B 15 -0.453 6.024 6.848 1.00 0.00 N ATOM 730 CZ ARG B 15 -0.560 5.261 7.935 1.00 0.00 C ATOM 731 NH1 ARG B 15 -0.159 3.994 7.912 1.00 0.00 N ATOM 732 NH2 ARG B 15 -1.064 5.769 9.050 1.00 0.00 N ATOM 0 H ARG B 15 -1.929 5.213 2.022 1.00 0.00 H new ATOM 0 HA ARG B 15 0.693 5.740 2.962 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.201 3.383 3.186 1.00 0.00 H new ATOM 0 HB3 ARG B 15 0.372 3.400 3.958 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.821 5.438 4.468 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -1.501 4.039 5.475 1.00 0.00 H new ATOM 0 HD2 ARG B 15 0.902 4.913 5.704 1.00 0.00 H new ATOM 0 HD3 ARG B 15 0.344 6.393 4.949 1.00 0.00 H new ATOM 0 HE ARG B 15 -0.722 7.005 6.924 1.00 0.00 H new ATOM 0 HH11 ARG B 15 0.234 3.599 7.058 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -0.244 3.417 8.749 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -1.369 6.742 9.075 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -1.147 5.187 9.884 1.00 0.00 H new ATOM 746 N ASN B 16 0.249 3.384 0.704 1.00 0.00 N ATOM 747 CA ASN B 16 0.872 2.540 -0.295 1.00 0.00 C ATOM 748 C ASN B 16 1.700 3.377 -1.257 1.00 0.00 C ATOM 749 O ASN B 16 2.804 2.996 -1.631 1.00 0.00 O ATOM 750 CB ASN B 16 -0.216 1.766 -1.048 1.00 0.00 C ATOM 751 CG ASN B 16 -0.721 0.557 -0.280 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.084 0.651 0.888 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.774 -0.588 -0.938 1.00 0.00 N ATOM 0 H ASN B 16 -0.770 3.345 0.697 1.00 0.00 H new ATOM 0 HA ASN B 16 1.542 1.833 0.194 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.052 2.434 -1.255 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.178 1.440 -2.011 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.124 -1.427 -0.475 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.464 -0.633 -1.909 1.00 0.00 H new ATOM 760 N TYR B 17 1.159 4.525 -1.642 1.00 0.00 N ATOM 761 CA TYR B 17 1.831 5.440 -2.555 1.00 0.00 C ATOM 762 C TYR B 17 3.146 5.917 -1.950 1.00 0.00 C ATOM 763 O TYR B 17 4.180 5.931 -2.620 1.00 0.00 O ATOM 764 CB TYR B 17 0.911 6.633 -2.849 1.00 0.00 C ATOM 765 CG TYR B 17 1.212 7.375 -4.137 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.412 8.049 -4.323 1.00 0.00 C ATOM 767 CD2 TYR B 17 0.279 7.410 -5.168 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.677 8.731 -5.497 1.00 0.00 C ATOM 769 CE2 TYR B 17 0.537 8.086 -6.345 1.00 0.00 C ATOM 770 CZ TYR B 17 1.734 8.748 -6.505 1.00 0.00 C ATOM 771 OH TYR B 17 1.987 9.426 -7.677 1.00 0.00 O ATOM 0 H TYR B 17 0.243 4.848 -1.331 1.00 0.00 H new ATOM 0 HA TYR B 17 2.053 4.922 -3.488 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.119 6.278 -2.885 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.977 7.336 -2.019 1.00 0.00 H new ATOM 0 HD1 TYR B 17 3.152 8.041 -3.536 1.00 0.00 H new ATOM 0 HD2 TYR B 17 -0.665 6.899 -5.046 1.00 0.00 H new ATOM 0 HE1 TYR B 17 3.617 9.248 -5.624 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.197 8.095 -7.137 1.00 0.00 H new ATOM 0 HH TYR B 17 1.219 9.335 -8.280 1.00 0.00 H new ATOM 781 N ALA B 18 3.103 6.302 -0.679 1.00 0.00 N ATOM 782 CA ALA B 18 4.289 6.780 0.022 1.00 0.00 C ATOM 783 C ALA B 18 5.291 5.652 0.255 1.00 0.00 C ATOM 784 O ALA B 18 6.502 5.859 0.178 1.00 0.00 O ATOM 785 CB ALA B 18 3.894 7.416 1.346 1.00 0.00 C ATOM 0 H ALA B 18 2.256 6.292 -0.111 1.00 0.00 H new ATOM 0 HA ALA B 18 4.771 7.530 -0.605 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.787 7.769 1.861 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.226 8.257 1.161 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.385 6.678 1.967 1.00 0.00 H new ATOM 791 N ALA B 19 4.781 4.464 0.550 1.00 0.00 N ATOM 792 CA ALA B 19 5.631 3.312 0.808 1.00 0.00 C ATOM 793 C ALA B 19 6.281 2.796 -0.473 1.00 0.00 C ATOM 794 O ALA B 19 7.455 2.439 -0.471 1.00 0.00 O ATOM 795 CB ALA B 19 4.833 2.211 1.485 1.00 0.00 C ATOM 0 H ALA B 19 3.781 4.274 0.616 1.00 0.00 H new ATOM 0 HA ALA B 19 6.431 3.629 1.476 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.481 1.355 1.672 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.435 2.579 2.431 1.00 0.00 H new ATOM 0 HB3 ALA B 19 4.010 1.908 0.838 1.00 0.00 H new ATOM 801 N LYS B 20 5.516 2.757 -1.561 1.00 0.00 N ATOM 802 CA LYS B 20 6.025 2.277 -2.845 1.00 0.00 C ATOM 803 C LYS B 20 7.234 3.082 -3.302 1.00 0.00 C ATOM 804 O LYS B 20 8.265 2.512 -3.665 1.00 0.00 O ATOM 805 CB LYS B 20 4.932 2.328 -3.912 1.00 0.00 C ATOM 806 CG LYS B 20 3.947 1.175 -3.834 1.00 0.00 C ATOM 807 CD LYS B 20 2.748 1.416 -4.730 1.00 0.00 C ATOM 808 CE LYS B 20 1.802 0.223 -4.731 1.00 0.00 C ATOM 809 NZ LYS B 20 2.396 -0.971 -5.392 1.00 0.00 N ATOM 0 H LYS B 20 4.540 3.052 -1.580 1.00 0.00 H new ATOM 0 HA LYS B 20 6.338 1.242 -2.705 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.387 3.267 -3.816 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.398 2.330 -4.897 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.443 0.249 -4.127 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.614 1.046 -2.804 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.214 2.305 -4.393 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.087 1.614 -5.747 1.00 0.00 H new ATOM 0 HE2 LYS B 20 1.537 -0.028 -3.704 1.00 0.00 H new ATOM 0 HE3 LYS B 20 0.878 0.496 -5.241 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.663 -1.698 -5.520 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 2.780 -0.699 -6.320 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 3.161 -1.351 -4.799 1.00 0.00 H new ATOM 823 N GLN B 21 7.113 4.407 -3.271 1.00 0.00 N ATOM 824 CA GLN B 21 8.217 5.271 -3.674 1.00 0.00 C ATOM 825 C GLN B 21 9.381 5.109 -2.704 1.00 0.00 C ATOM 826 O GLN B 21 10.539 5.238 -3.090 1.00 0.00 O ATOM 827 CB GLN B 21 7.773 6.737 -3.771 1.00 0.00 C ATOM 828 CG GLN B 21 7.070 7.252 -2.533 1.00 0.00 C ATOM 829 CD GLN B 21 6.407 8.593 -2.758 1.00 0.00 C ATOM 830 OE1 GLN B 21 7.069 9.626 -2.855 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.092 8.577 -2.876 1.00 0.00 N ATOM 0 H GLN B 21 6.271 4.901 -2.974 1.00 0.00 H new ATOM 0 HA GLN B 21 8.547 4.971 -4.668 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.647 7.358 -3.965 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.107 6.848 -4.627 1.00 0.00 H new ATOM 0 HG2 GLN B 21 6.319 6.528 -2.218 1.00 0.00 H new ATOM 0 HG3 GLN B 21 7.790 7.339 -1.720 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.583 7.698 -2.788 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.585 9.444 -3.055 1.00 0.00 H new ATOM 840 N LYS B 22 9.066 4.779 -1.450 1.00 0.00 N ATOM 841 CA LYS B 22 10.096 4.550 -0.443 1.00 0.00 C ATOM 842 C LYS B 22 10.877 3.296 -0.799 1.00 0.00 C ATOM 843 O LYS B 22 12.103 3.279 -0.734 1.00 0.00 O ATOM 844 CB LYS B 22 9.478 4.414 0.957 1.00 0.00 C ATOM 845 CG LYS B 22 9.640 5.651 1.823 1.00 0.00 C ATOM 846 CD LYS B 22 11.107 5.929 2.111 1.00 0.00 C ATOM 847 CE LYS B 22 11.687 4.949 3.121 1.00 0.00 C ATOM 848 NZ LYS B 22 11.234 5.234 4.510 1.00 0.00 N ATOM 0 H LYS B 22 8.110 4.666 -1.112 1.00 0.00 H new ATOM 0 HA LYS B 22 10.769 5.407 -0.428 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.416 4.190 0.855 1.00 0.00 H new ATOM 0 HB3 LYS B 22 9.935 3.565 1.464 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.195 6.511 1.322 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.101 5.515 2.761 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.676 5.872 1.183 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.216 6.946 2.489 1.00 0.00 H new ATOM 0 HE2 LYS B 22 11.397 3.935 2.848 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.775 4.991 3.081 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 12.027 5.099 5.169 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 10.897 6.216 4.571 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 10.460 4.587 4.762 1.00 0.00 H new ATOM 862 N VAL B 23 10.154 2.257 -1.204 1.00 0.00 N ATOM 863 CA VAL B 23 10.768 1.000 -1.605 1.00 0.00 C ATOM 864 C VAL B 23 11.720 1.232 -2.775 1.00 0.00 C ATOM 865 O VAL B 23 12.882 0.826 -2.738 1.00 0.00 O ATOM 866 CB VAL B 23 9.707 -0.046 -2.029 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.371 -1.333 -2.494 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.723 -0.328 -0.900 1.00 0.00 C ATOM 0 H VAL B 23 9.136 2.263 -1.263 1.00 0.00 H new ATOM 0 HA VAL B 23 11.313 0.616 -0.743 1.00 0.00 H new ATOM 0 HB VAL B 23 9.146 0.373 -2.864 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.606 -2.052 -2.786 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.016 -1.122 -3.347 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.968 -1.748 -1.682 1.00 0.00 H new ATOM 0 HG21 VAL B 23 7.992 -1.066 -1.230 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.263 -0.714 -0.035 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.210 0.594 -0.626 1.00 0.00 H new ATOM 878 N GLN B 24 11.219 1.897 -3.806 1.00 0.00 N ATOM 879 CA GLN B 24 12.013 2.191 -4.992 1.00 0.00 C ATOM 880 C GLN B 24 13.211 3.074 -4.647 1.00 0.00 C ATOM 881 O GLN B 24 14.299 2.901 -5.199 1.00 0.00 O ATOM 882 CB GLN B 24 11.146 2.868 -6.057 1.00 0.00 C ATOM 883 CG GLN B 24 9.933 2.046 -6.473 1.00 0.00 C ATOM 884 CD GLN B 24 10.301 0.772 -7.217 1.00 0.00 C ATOM 885 OE1 GLN B 24 11.075 -0.054 -6.728 1.00 0.00 O ATOM 886 NE2 GLN B 24 9.734 0.594 -8.400 1.00 0.00 N ATOM 0 H GLN B 24 10.261 2.245 -3.846 1.00 0.00 H new ATOM 0 HA GLN B 24 12.390 1.248 -5.388 1.00 0.00 H new ATOM 0 HB2 GLN B 24 10.808 3.832 -5.678 1.00 0.00 H new ATOM 0 HB3 GLN B 24 11.757 3.068 -6.937 1.00 0.00 H new ATOM 0 HG2 GLN B 24 9.356 1.787 -5.585 1.00 0.00 H new ATOM 0 HG3 GLN B 24 9.288 2.656 -7.106 1.00 0.00 H new ATOM 0 HE21 GLN B 24 9.099 1.300 -8.772 1.00 0.00 H new ATOM 0 HE22 GLN B 24 9.933 -0.249 -8.939 1.00 0.00 H new ATOM 895 N ALA B 25 13.009 4.008 -3.724 1.00 0.00 N ATOM 896 CA ALA B 25 14.074 4.913 -3.303 1.00 0.00 C ATOM 897 C ALA B 25 15.143 4.158 -2.532 1.00 0.00 C ATOM 898 O ALA B 25 16.339 4.344 -2.761 1.00 0.00 O ATOM 899 CB ALA B 25 13.514 6.052 -2.461 1.00 0.00 C ATOM 0 H ALA B 25 12.117 4.159 -3.252 1.00 0.00 H new ATOM 0 HA ALA B 25 14.529 5.340 -4.196 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.325 6.714 -2.158 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.787 6.614 -3.047 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.029 5.644 -1.574 1.00 0.00 H new ATOM 905 N LEU B 26 14.707 3.300 -1.622 1.00 0.00 N ATOM 906 CA LEU B 26 15.622 2.509 -0.816 1.00 0.00 C ATOM 907 C LEU B 26 16.400 1.532 -1.691 1.00 0.00 C ATOM 908 O LEU B 26 17.590 1.304 -1.466 1.00 0.00 O ATOM 909 CB LEU B 26 14.861 1.767 0.277 1.00 0.00 C ATOM 910 CG LEU B 26 14.186 2.660 1.312 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.376 1.828 2.283 1.00 0.00 C ATOM 912 CD2 LEU B 26 15.220 3.482 2.058 1.00 0.00 C ATOM 0 H LEU B 26 13.720 3.134 -1.423 1.00 0.00 H new ATOM 0 HA LEU B 26 16.336 3.182 -0.341 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.102 1.141 -0.191 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.552 1.099 0.791 1.00 0.00 H new ATOM 0 HG LEU B 26 13.511 3.340 0.792 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.901 2.482 3.015 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.610 1.276 1.738 1.00 0.00 H new ATOM 0 HD13 LEU B 26 14.033 1.126 2.796 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.721 4.114 2.793 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.917 2.816 2.566 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.766 4.108 1.352 1.00 0.00 H new ATOM 924 N ARG B 27 15.734 0.980 -2.708 1.00 0.00 N ATOM 925 CA ARG B 27 16.389 0.059 -3.632 1.00 0.00 C ATOM 926 C ARG B 27 17.466 0.803 -4.413 1.00 0.00 C ATOM 927 O ARG B 27 18.541 0.273 -4.688 1.00 0.00 O ATOM 928 CB ARG B 27 15.390 -0.570 -4.610 1.00 0.00 C ATOM 929 CG ARG B 27 15.003 -1.998 -4.261 1.00 0.00 C ATOM 930 CD ARG B 27 13.700 -2.054 -3.481 1.00 0.00 C ATOM 931 NE ARG B 27 13.376 -3.406 -3.013 1.00 0.00 N ATOM 932 CZ ARG B 27 13.014 -4.423 -3.803 1.00 0.00 C ATOM 933 NH1 ARG B 27 12.888 -4.256 -5.115 1.00 0.00 N ATOM 934 NH2 ARG B 27 12.759 -5.610 -3.267 1.00 0.00 N ATOM 0 H ARG B 27 14.749 1.155 -2.909 1.00 0.00 H new ATOM 0 HA ARG B 27 16.835 -0.744 -3.046 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.489 0.043 -4.639 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.819 -0.555 -5.612 1.00 0.00 H new ATOM 0 HG2 ARG B 27 14.904 -2.582 -5.176 1.00 0.00 H new ATOM 0 HG3 ARG B 27 15.798 -2.457 -3.674 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.766 -1.384 -2.624 1.00 0.00 H new ATOM 0 HD3 ARG B 27 12.889 -1.688 -4.110 1.00 0.00 H new ATOM 0 HE ARG B 27 13.431 -3.584 -2.010 1.00 0.00 H new ATOM 0 HH11 ARG B 27 13.068 -3.343 -5.533 1.00 0.00 H new ATOM 0 HH12 ARG B 27 12.611 -5.041 -5.705 1.00 0.00 H new ATOM 0 HH21 ARG B 27 12.840 -5.742 -2.259 1.00 0.00 H new ATOM 0 HH22 ARG B 27 12.482 -6.390 -3.863 1.00 0.00 H new ATOM 948 N HIS B 28 17.159 2.047 -4.754 1.00 0.00 N ATOM 949 CA HIS B 28 18.075 2.906 -5.493 1.00 0.00 C ATOM 950 C HIS B 28 19.253 3.312 -4.612 1.00 0.00 C ATOM 951 O HIS B 28 20.405 3.293 -5.042 1.00 0.00 O ATOM 952 CB HIS B 28 17.328 4.154 -5.965 1.00 0.00 C ATOM 953 CG HIS B 28 18.143 5.090 -6.808 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.644 4.778 -8.053 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.531 6.366 -6.561 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.303 5.850 -8.512 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.265 6.842 -7.643 1.00 0.00 N ATOM 0 H HIS B 28 16.269 2.489 -4.526 1.00 0.00 H new ATOM 0 HA HIS B 28 18.458 2.359 -6.354 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.452 3.843 -6.534 1.00 0.00 H new ATOM 0 HB3 HIS B 28 16.965 4.696 -5.092 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.306 6.925 -5.665 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.801 5.896 -9.469 1.00 0.00 H new ATOM 0 HE2 HIS B 28 19.686 7.766 -7.743 1.00 0.00 H new ATOM 965 N LYS B 29 18.940 3.695 -3.380 1.00 0.00 N ATOM 966 CA LYS B 29 19.941 4.131 -2.418 1.00 0.00 C ATOM 967 C LYS B 29 20.888 2.992 -2.060 1.00 0.00 C ATOM 968 O LYS B 29 22.106 3.171 -2.026 1.00 0.00 O ATOM 969 CB LYS B 29 19.249 4.665 -1.162 1.00 0.00 C ATOM 970 CG LYS B 29 20.174 5.384 -0.198 1.00 0.00 C ATOM 971 CD LYS B 29 19.389 6.046 0.922 1.00 0.00 C ATOM 972 CE LYS B 29 20.295 6.847 1.841 1.00 0.00 C ATOM 973 NZ LYS B 29 21.218 5.978 2.616 1.00 0.00 N ATOM 0 H LYS B 29 17.985 3.712 -3.021 1.00 0.00 H new ATOM 0 HA LYS B 29 20.533 4.928 -2.868 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.454 5.348 -1.462 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.775 3.833 -0.641 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.887 4.676 0.223 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.751 6.136 -0.736 1.00 0.00 H new ATOM 0 HD2 LYS B 29 18.629 6.702 0.497 1.00 0.00 H new ATOM 0 HD3 LYS B 29 18.865 5.284 1.500 1.00 0.00 H new ATOM 0 HE2 LYS B 29 20.876 7.555 1.249 1.00 0.00 H new ATOM 0 HE3 LYS B 29 19.685 7.432 2.530 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 21.781 6.563 3.266 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 20.667 5.286 3.162 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 21.853 5.476 1.963 1.00 0.00 H new