USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 252 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 NoAdj-H: A 14 HIS HE2 : A 14 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: B 14 HIS HE2 : B 14 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 10 TYR OH : rot 180:sc= 0.911 USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= 1.01 F(o=1.4,f=1.9) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-3.5e-05) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 13 HIS : no HD1:sc= -0.0425 K(o=-0.043,f=-0.63) USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -13.283 -4.236 -2.235 1.00 0.00 C HETATM 2 O ACE A 0 -13.319 -3.821 -3.389 1.00 0.00 O HETATM 3 CH3 ACE A 0 -11.949 -4.477 -1.555 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.876 -3.851 -0.666 1.00 0.00 H new HETATM 0 H2 ACE A 0 -11.871 -5.526 -1.268 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.140 -4.228 -2.242 1.00 0.00 H new ATOM 7 N ASP A 1 -14.370 -4.473 -1.498 1.00 0.00 N ATOM 8 CA ASP A 1 -15.740 -4.222 -1.927 1.00 0.00 C ATOM 9 C ASP A 1 -16.279 -2.947 -1.277 1.00 0.00 C ATOM 10 O ASP A 1 -15.850 -2.591 -0.182 1.00 0.00 O ATOM 11 CB ASP A 1 -16.594 -5.439 -1.577 1.00 0.00 C ATOM 12 CG ASP A 1 -17.903 -5.407 -2.341 1.00 0.00 C ATOM 13 OD1 ASP A 1 -18.808 -4.731 -1.916 1.00 0.00 O ATOM 14 OD2 ASP A 1 -17.939 -6.091 -3.430 1.00 0.00 O ATOM 0 H ASP A 1 -14.315 -4.858 -0.555 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.772 -4.068 -3.006 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.050 -6.353 -1.815 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.792 -5.456 -0.505 1.00 0.00 H new ATOM 19 N ALA A 2 -17.217 -2.281 -1.966 1.00 0.00 N ATOM 20 CA ALA A 2 -17.604 -0.883 -1.807 1.00 0.00 C ATOM 21 C ALA A 2 -17.587 -0.370 -0.369 1.00 0.00 C ATOM 22 O ALA A 2 -16.839 0.557 -0.080 1.00 0.00 O ATOM 23 CB ALA A 2 -18.975 -0.640 -2.450 1.00 0.00 C ATOM 0 H ALA A 2 -17.759 -2.742 -2.697 1.00 0.00 H new ATOM 0 HA ALA A 2 -16.836 -0.306 -2.322 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.255 0.406 -2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.926 -0.879 -3.512 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -19.720 -1.274 -1.969 1.00 0.00 H new ATOM 29 N GLU A 3 -18.381 -0.988 0.511 1.00 0.00 N ATOM 30 CA GLU A 3 -18.591 -0.592 1.902 1.00 0.00 C ATOM 31 C GLU A 3 -17.313 -0.316 2.696 1.00 0.00 C ATOM 32 O GLU A 3 -17.314 0.618 3.491 1.00 0.00 O ATOM 33 CB GLU A 3 -19.448 -1.658 2.592 1.00 0.00 C ATOM 34 CG GLU A 3 -18.751 -3.024 2.641 1.00 0.00 C ATOM 35 CD GLU A 3 -19.748 -4.119 2.953 1.00 0.00 C ATOM 36 OE1 GLU A 3 -20.441 -4.560 2.028 1.00 0.00 O ATOM 37 OE2 GLU A 3 -19.809 -4.512 4.138 1.00 0.00 O ATOM 0 H GLU A 3 -18.919 -1.817 0.258 1.00 0.00 H new ATOM 0 HA GLU A 3 -19.104 0.369 1.880 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.679 -1.334 3.607 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -20.397 -1.756 2.064 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.268 -3.226 1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.967 -3.012 3.398 1.00 0.00 H new ATOM 44 N PHE A 4 -16.237 -1.080 2.472 1.00 0.00 N ATOM 45 CA PHE A 4 -14.945 -0.899 3.127 1.00 0.00 C ATOM 46 C PHE A 4 -13.846 -0.448 2.163 1.00 0.00 C ATOM 47 O PHE A 4 -12.807 0.016 2.628 1.00 0.00 O ATOM 48 CB PHE A 4 -14.566 -2.185 3.854 1.00 0.00 C ATOM 49 CG PHE A 4 -14.110 -3.315 2.962 1.00 0.00 C ATOM 50 CD1 PHE A 4 -15.056 -4.148 2.348 1.00 0.00 C ATOM 51 CD2 PHE A 4 -12.739 -3.536 2.755 1.00 0.00 C ATOM 52 CE1 PHE A 4 -14.635 -5.237 1.571 1.00 0.00 C ATOM 53 CE2 PHE A 4 -12.314 -4.617 1.963 1.00 0.00 C ATOM 54 CZ PHE A 4 -13.264 -5.477 1.385 1.00 0.00 C ATOM 0 H PHE A 4 -16.246 -1.859 1.813 1.00 0.00 H new ATOM 0 HA PHE A 4 -15.043 -0.090 3.851 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.771 -1.961 4.565 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -15.425 -2.524 4.433 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -16.110 -3.951 2.474 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.011 -2.876 3.204 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.365 -5.890 1.116 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -11.260 -4.786 1.799 1.00 0.00 H new ATOM 0 HZ PHE A 4 -12.939 -6.323 0.797 1.00 0.00 H new ATOM 64 N ARG A 5 -14.100 -0.523 0.847 1.00 0.00 N ATOM 65 CA ARG A 5 -13.299 0.062 -0.214 1.00 0.00 C ATOM 66 C ARG A 5 -13.627 1.548 -0.335 1.00 0.00 C ATOM 67 O ARG A 5 -14.105 2.048 -1.349 1.00 0.00 O ATOM 68 CB ARG A 5 -13.481 -0.773 -1.482 1.00 0.00 C ATOM 69 CG ARG A 5 -12.601 -0.365 -2.665 1.00 0.00 C ATOM 70 CD ARG A 5 -11.150 0.016 -2.318 1.00 0.00 C ATOM 71 NE ARG A 5 -10.998 1.444 -1.990 1.00 0.00 N ATOM 72 CZ ARG A 5 -11.060 2.443 -2.885 1.00 0.00 C ATOM 73 NH1 ARG A 5 -11.238 2.199 -4.183 1.00 0.00 N ATOM 74 NH2 ARG A 5 -10.953 3.710 -2.492 1.00 0.00 N ATOM 0 H ARG A 5 -14.914 -1.021 0.487 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.231 0.032 0.001 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.278 -1.817 -1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.525 -0.714 -1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.580 -1.188 -3.379 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.069 0.481 -3.167 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.814 -0.584 -1.472 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.503 -0.230 -3.160 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.834 1.691 -1.014 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.330 1.238 -4.513 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.282 2.973 -4.846 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.823 3.928 -1.504 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.001 4.463 -3.179 1.00 0.00 H new ATOM 88 N ARG A 6 -13.366 2.239 0.768 1.00 0.00 N ATOM 89 CA ARG A 6 -13.724 3.607 1.027 1.00 0.00 C ATOM 90 C ARG A 6 -12.666 4.553 0.467 1.00 0.00 C ATOM 91 O ARG A 6 -11.489 4.214 0.357 1.00 0.00 O ATOM 92 CB ARG A 6 -13.908 3.741 2.546 1.00 0.00 C ATOM 93 CG ARG A 6 -15.143 3.013 3.103 1.00 0.00 C ATOM 94 CD ARG A 6 -16.495 3.583 2.657 1.00 0.00 C ATOM 95 NE ARG A 6 -16.910 3.101 1.334 1.00 0.00 N ATOM 96 CZ ARG A 6 -17.515 3.817 0.373 1.00 0.00 C ATOM 97 NH1 ARG A 6 -17.765 5.122 0.503 1.00 0.00 N ATOM 98 NH2 ARG A 6 -17.885 3.208 -0.752 1.00 0.00 N ATOM 0 H ARG A 6 -12.864 1.820 1.551 1.00 0.00 H new ATOM 0 HA ARG A 6 -14.653 3.883 0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.018 3.354 3.043 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -13.980 4.799 2.799 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.092 1.966 2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.098 3.037 4.192 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.256 3.316 3.390 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -16.437 4.671 2.640 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.719 2.121 1.123 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -17.494 5.611 1.356 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -18.227 5.630 -0.251 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.708 2.211 -0.874 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -18.346 3.739 -1.491 1.00 0.00 H new ATOM 112 N ASP A 7 -13.133 5.749 0.112 1.00 0.00 N ATOM 113 CA ASP A 7 -12.363 6.849 -0.447 1.00 0.00 C ATOM 114 C ASP A 7 -11.746 7.750 0.634 1.00 0.00 C ATOM 115 O ASP A 7 -10.956 8.636 0.322 1.00 0.00 O ATOM 116 CB ASP A 7 -13.333 7.660 -1.308 1.00 0.00 C ATOM 117 CG ASP A 7 -12.651 8.812 -2.035 1.00 0.00 C ATOM 118 OD1 ASP A 7 -11.762 8.526 -2.874 1.00 0.00 O ATOM 119 OD2 ASP A 7 -12.993 9.964 -1.736 1.00 0.00 O ATOM 0 H ASP A 7 -14.120 5.986 0.215 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.527 6.454 -1.023 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.802 7.001 -2.039 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.130 8.054 -0.677 1.00 0.00 H new ATOM 124 N SER A 8 -12.116 7.558 1.902 1.00 0.00 N ATOM 125 CA SER A 8 -11.783 8.466 2.992 1.00 0.00 C ATOM 126 C SER A 8 -10.286 8.556 3.314 1.00 0.00 C ATOM 127 O SER A 8 -9.900 9.449 4.055 1.00 0.00 O ATOM 128 CB SER A 8 -12.569 8.043 4.232 1.00 0.00 C ATOM 129 OG SER A 8 -13.940 8.050 3.919 1.00 0.00 O ATOM 0 H SER A 8 -12.665 6.752 2.201 1.00 0.00 H new ATOM 0 HA SER A 8 -12.061 9.468 2.666 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.260 7.049 4.555 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.366 8.724 5.059 1.00 0.00 H new ATOM 0 HG SER A 8 -14.457 7.778 4.706 1.00 0.00 H new ATOM 135 N GLY A 9 -9.436 7.673 2.779 1.00 0.00 N ATOM 136 CA GLY A 9 -8.021 7.614 3.076 1.00 0.00 C ATOM 137 C GLY A 9 -7.272 7.675 1.748 1.00 0.00 C ATOM 138 O GLY A 9 -7.239 8.717 1.108 1.00 0.00 O ATOM 0 H GLY A 9 -9.733 6.964 2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.729 8.444 3.719 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.779 6.696 3.611 1.00 0.00 H new ATOM 142 N TYR A 10 -6.665 6.590 1.273 1.00 0.00 N ATOM 143 CA TYR A 10 -6.714 5.252 1.804 1.00 0.00 C ATOM 144 C TYR A 10 -5.671 4.391 1.105 1.00 0.00 C ATOM 145 O TYR A 10 -5.231 4.693 -0.003 1.00 0.00 O ATOM 146 CB TYR A 10 -8.116 4.662 1.583 1.00 0.00 C ATOM 147 CG TYR A 10 -8.825 4.201 2.830 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.212 3.289 3.703 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.127 4.649 3.089 1.00 0.00 C ATOM 150 CE1 TYR A 10 -8.893 2.828 4.836 1.00 0.00 C ATOM 151 CE2 TYR A 10 -10.815 4.196 4.217 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.211 3.264 5.087 1.00 0.00 C ATOM 153 OH TYR A 10 -10.888 2.821 6.183 1.00 0.00 O ATOM 0 H TYR A 10 -6.081 6.641 0.438 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.502 5.275 2.873 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.734 5.412 1.090 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.033 3.817 0.899 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.210 2.941 3.500 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.600 5.347 2.414 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.411 2.141 5.516 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.811 4.560 4.423 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.781 3.223 6.200 1.00 0.00 H new ATOM 163 N GLU A 11 -5.373 3.265 1.747 1.00 0.00 N ATOM 164 CA GLU A 11 -4.926 2.052 1.109 1.00 0.00 C ATOM 165 C GLU A 11 -5.641 0.902 1.823 1.00 0.00 C ATOM 166 O GLU A 11 -5.121 0.301 2.766 1.00 0.00 O ATOM 167 CB GLU A 11 -3.402 1.979 1.178 1.00 0.00 C ATOM 168 CG GLU A 11 -2.870 0.878 0.252 1.00 0.00 C ATOM 169 CD GLU A 11 -1.433 0.491 0.565 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.742 1.241 1.274 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.034 -0.601 0.121 1.00 0.00 O ATOM 0 H GLU A 11 -5.442 3.179 2.761 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.171 2.005 0.048 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.974 2.940 0.893 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.088 1.782 2.203 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.506 -0.003 0.339 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.934 1.217 -0.782 1.00 0.00 H new ATOM 178 N VAL A 12 -6.877 0.643 1.375 1.00 0.00 N ATOM 179 CA VAL A 12 -7.820 -0.298 1.961 1.00 0.00 C ATOM 180 C VAL A 12 -7.275 -1.724 1.991 1.00 0.00 C ATOM 181 O VAL A 12 -7.755 -2.502 2.806 1.00 0.00 O ATOM 182 CB VAL A 12 -9.184 -0.220 1.235 1.00 0.00 C ATOM 183 CG1 VAL A 12 -10.122 -1.388 1.587 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.891 1.088 1.616 1.00 0.00 C ATOM 0 H VAL A 12 -7.258 1.111 0.553 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.970 -0.009 3.001 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.971 -0.268 0.167 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -11.062 -1.276 1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.652 -2.330 1.305 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.318 -1.387 2.659 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.852 1.144 1.105 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.051 1.115 2.694 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.273 1.935 1.320 1.00 0.00 H new ATOM 194 N HIS A 13 -6.276 -2.086 1.175 1.00 0.00 N ATOM 195 CA HIS A 13 -5.728 -3.435 1.217 1.00 0.00 C ATOM 196 C HIS A 13 -5.102 -3.770 2.572 1.00 0.00 C ATOM 197 O HIS A 13 -5.066 -4.944 2.923 1.00 0.00 O ATOM 198 CB HIS A 13 -4.701 -3.651 0.105 1.00 0.00 C ATOM 199 CG HIS A 13 -5.258 -3.467 -1.278 1.00 0.00 C ATOM 200 ND1 HIS A 13 -6.540 -3.750 -1.689 1.00 0.00 N ATOM 201 CD2 HIS A 13 -4.599 -2.937 -2.350 1.00 0.00 C ATOM 202 CE1 HIS A 13 -6.655 -3.376 -2.969 1.00 0.00 C ATOM 203 NE2 HIS A 13 -5.500 -2.869 -3.418 1.00 0.00 N ATOM 0 H HIS A 13 -5.841 -1.469 0.490 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.569 -4.111 1.062 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.873 -2.957 0.248 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.292 -4.658 0.191 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.565 -2.625 -2.370 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.555 -3.470 -3.558 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.314 -2.506 -4.353 1.00 0.00 H new ATOM 211 N HIS A 14 -4.664 -2.765 3.347 1.00 0.00 N ATOM 212 CA HIS A 14 -4.231 -2.961 4.725 1.00 0.00 C ATOM 213 C HIS A 14 -5.375 -2.847 5.720 1.00 0.00 C ATOM 214 O HIS A 14 -5.288 -3.467 6.773 1.00 0.00 O ATOM 215 CB HIS A 14 -3.165 -1.943 5.099 1.00 0.00 C ATOM 216 CG HIS A 14 -1.915 -2.095 4.292 1.00 0.00 C ATOM 217 ND1 HIS A 14 -1.055 -3.165 4.310 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.436 -1.201 3.384 1.00 0.00 C ATOM 219 CE1 HIS A 14 -0.070 -2.903 3.438 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.260 -1.721 2.838 1.00 0.00 N ATOM 0 H HIS A 14 -4.603 -1.798 3.029 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.830 -3.973 4.777 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.563 -0.938 4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.925 -2.046 6.157 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.148 -4.005 4.881 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.887 -0.253 3.130 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.766 -3.559 3.245 1.00 0.00 H new ATOM 228 N GLN A 15 -6.441 -2.094 5.421 1.00 0.00 N ATOM 229 CA GLN A 15 -7.625 -2.104 6.253 1.00 0.00 C ATOM 230 C GLN A 15 -8.210 -3.518 6.263 1.00 0.00 C ATOM 231 O GLN A 15 -8.416 -4.083 7.328 1.00 0.00 O ATOM 232 CB GLN A 15 -8.617 -1.057 5.746 1.00 0.00 C ATOM 233 CG GLN A 15 -9.677 -0.710 6.794 1.00 0.00 C ATOM 234 CD GLN A 15 -9.125 0.152 7.928 1.00 0.00 C ATOM 235 OE1 GLN A 15 -8.547 -0.455 8.958 1.00 0.00 O flip ATOM 236 NE2 GLN A 15 -9.200 1.372 7.882 1.00 0.00 N flip ATOM 0 H GLN A 15 -6.497 -1.477 4.611 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.382 -1.839 7.282 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.077 -0.153 5.465 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.106 -1.429 4.846 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.501 -0.184 6.311 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.086 -1.631 7.209 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -9.647 1.826 7.085 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.816 1.936 8.641 1.00 0.00 H new ATOM 245 N LYS A 16 -8.370 -4.124 5.084 1.00 0.00 N ATOM 246 CA LYS A 16 -8.756 -5.510 4.910 1.00 0.00 C ATOM 247 C LYS A 16 -8.249 -6.014 3.557 1.00 0.00 C ATOM 248 O LYS A 16 -8.399 -5.350 2.535 1.00 0.00 O ATOM 249 CB LYS A 16 -10.278 -5.630 5.008 1.00 0.00 C ATOM 250 CG LYS A 16 -10.685 -7.094 5.175 1.00 0.00 C ATOM 251 CD LYS A 16 -12.193 -7.252 5.033 1.00 0.00 C ATOM 252 CE LYS A 16 -12.517 -8.742 5.001 1.00 0.00 C ATOM 253 NZ LYS A 16 -13.961 -8.972 4.939 1.00 0.00 N ATOM 0 H LYS A 16 -8.227 -3.638 4.198 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.312 -6.124 5.693 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.642 -5.046 5.853 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.741 -5.217 4.112 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.178 -7.705 4.428 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.367 -7.456 6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.705 -6.770 5.865 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -12.541 -6.768 4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.036 -9.202 4.138 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.108 -9.224 5.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.149 -9.995 4.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.415 -8.553 5.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -14.346 -8.532 4.079 1.00 0.00 H new HETATM 267 N NH2 A 17 -7.673 -7.212 3.533 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 10.292 7.462 -8.712 1.00 0.00 C HETATM 272 O ACE B 0 10.172 8.256 -9.635 1.00 0.00 O HETATM 273 CH3 ACE B 0 9.355 7.543 -7.525 1.00 0.00 C HETATM 0 H1 ACE B 0 8.807 6.606 -7.430 1.00 0.00 H new HETATM 0 H2 ACE B 0 9.932 7.720 -6.617 1.00 0.00 H new HETATM 0 H3 ACE B 0 8.651 8.362 -7.673 1.00 0.00 H new ATOM 277 N ASP B 1 11.232 6.518 -8.686 1.00 0.00 N ATOM 278 CA ASP B 1 12.291 6.404 -9.674 1.00 0.00 C ATOM 279 C ASP B 1 12.789 4.962 -9.732 1.00 0.00 C ATOM 280 O ASP B 1 12.917 4.319 -8.695 1.00 0.00 O ATOM 281 CB ASP B 1 13.429 7.358 -9.286 1.00 0.00 C ATOM 282 CG ASP B 1 14.389 7.568 -10.438 1.00 0.00 C ATOM 283 OD1 ASP B 1 15.027 6.610 -10.841 1.00 0.00 O ATOM 284 OD2 ASP B 1 14.453 8.738 -10.922 1.00 0.00 O ATOM 0 H ASP B 1 11.275 5.800 -7.962 1.00 0.00 H new ATOM 0 HA ASP B 1 11.917 6.674 -10.662 1.00 0.00 H new ATOM 0 HB2 ASP B 1 13.013 8.317 -8.977 1.00 0.00 H new ATOM 0 HB3 ASP B 1 13.969 6.954 -8.429 1.00 0.00 H new ATOM 289 N ALA B 2 13.116 4.489 -10.942 1.00 0.00 N ATOM 290 CA ALA B 2 13.533 3.124 -11.251 1.00 0.00 C ATOM 291 C ALA B 2 14.685 2.581 -10.401 1.00 0.00 C ATOM 292 O ALA B 2 14.800 1.363 -10.290 1.00 0.00 O ATOM 293 CB ALA B 2 13.941 3.072 -12.722 1.00 0.00 C ATOM 0 H ALA B 2 13.094 5.083 -11.771 1.00 0.00 H new ATOM 0 HA ALA B 2 12.678 2.488 -11.022 1.00 0.00 H new ATOM 0 HB1 ALA B 2 14.257 2.060 -12.976 1.00 0.00 H new ATOM 0 HB2 ALA B 2 13.093 3.355 -13.345 1.00 0.00 H new ATOM 0 HB3 ALA B 2 14.765 3.764 -12.896 1.00 0.00 H new ATOM 299 N GLU B 3 15.512 3.444 -9.796 1.00 0.00 N ATOM 300 CA GLU B 3 16.623 3.024 -8.949 1.00 0.00 C ATOM 301 C GLU B 3 16.131 2.246 -7.736 1.00 0.00 C ATOM 302 O GLU B 3 16.734 1.236 -7.400 1.00 0.00 O ATOM 303 CB GLU B 3 17.449 4.225 -8.476 1.00 0.00 C ATOM 304 CG GLU B 3 17.855 5.118 -9.644 1.00 0.00 C ATOM 305 CD GLU B 3 18.958 6.087 -9.274 1.00 0.00 C ATOM 306 OE1 GLU B 3 20.125 5.679 -9.303 1.00 0.00 O ATOM 307 OE2 GLU B 3 18.615 7.254 -8.976 1.00 0.00 O ATOM 0 H GLU B 3 15.424 4.456 -9.884 1.00 0.00 H new ATOM 0 HA GLU B 3 17.254 2.375 -9.556 1.00 0.00 H new ATOM 0 HB2 GLU B 3 16.871 4.805 -7.757 1.00 0.00 H new ATOM 0 HB3 GLU B 3 18.341 3.873 -7.958 1.00 0.00 H new ATOM 0 HG2 GLU B 3 18.186 4.496 -10.476 1.00 0.00 H new ATOM 0 HG3 GLU B 3 16.985 5.677 -9.990 1.00 0.00 H new ATOM 314 N PHE B 4 15.042 2.698 -7.106 1.00 0.00 N ATOM 315 CA PHE B 4 14.523 2.150 -5.853 1.00 0.00 C ATOM 316 C PHE B 4 13.058 1.700 -5.942 1.00 0.00 C ATOM 317 O PHE B 4 12.569 1.047 -5.019 1.00 0.00 O ATOM 318 CB PHE B 4 14.725 3.186 -4.745 1.00 0.00 C ATOM 319 CG PHE B 4 13.712 4.309 -4.758 1.00 0.00 C ATOM 320 CD1 PHE B 4 13.755 5.290 -5.763 1.00 0.00 C ATOM 321 CD2 PHE B 4 12.701 4.350 -3.780 1.00 0.00 C ATOM 322 CE1 PHE B 4 12.784 6.303 -5.793 1.00 0.00 C ATOM 323 CE2 PHE B 4 11.753 5.388 -3.794 1.00 0.00 C ATOM 324 CZ PHE B 4 11.787 6.355 -4.809 1.00 0.00 C ATOM 0 H PHE B 4 14.485 3.474 -7.464 1.00 0.00 H new ATOM 0 HA PHE B 4 15.082 1.243 -5.625 1.00 0.00 H new ATOM 0 HB2 PHE B 4 14.681 2.683 -3.779 1.00 0.00 H new ATOM 0 HB3 PHE B 4 15.724 3.611 -4.838 1.00 0.00 H new ATOM 0 HD1 PHE B 4 14.534 5.265 -6.511 1.00 0.00 H new ATOM 0 HD2 PHE B 4 12.653 3.585 -3.019 1.00 0.00 H new ATOM 0 HE1 PHE B 4 12.805 7.045 -6.577 1.00 0.00 H new ATOM 0 HE2 PHE B 4 10.999 5.441 -3.023 1.00 0.00 H new ATOM 0 HZ PHE B 4 11.045 7.140 -4.833 1.00 0.00 H new ATOM 334 N ARG B 5 12.380 2.004 -7.058 1.00 0.00 N ATOM 335 CA ARG B 5 11.090 1.449 -7.434 1.00 0.00 C ATOM 336 C ARG B 5 11.324 0.072 -8.041 1.00 0.00 C ATOM 337 O ARG B 5 11.339 -0.105 -9.258 1.00 0.00 O ATOM 338 CB ARG B 5 10.358 2.402 -8.385 1.00 0.00 C ATOM 339 CG ARG B 5 9.841 3.676 -7.699 1.00 0.00 C ATOM 340 CD ARG B 5 8.891 3.423 -6.525 1.00 0.00 C ATOM 341 NE ARG B 5 7.864 2.428 -6.846 1.00 0.00 N ATOM 342 CZ ARG B 5 6.727 2.628 -7.520 1.00 0.00 C ATOM 343 NH1 ARG B 5 6.250 3.846 -7.773 1.00 0.00 N ATOM 344 NH2 ARG B 5 6.056 1.568 -7.956 1.00 0.00 N ATOM 0 H ARG B 5 12.737 2.670 -7.744 1.00 0.00 H new ATOM 0 HA ARG B 5 10.445 1.335 -6.563 1.00 0.00 H new ATOM 0 HB2 ARG B 5 11.032 2.683 -9.195 1.00 0.00 H new ATOM 0 HB3 ARG B 5 9.517 1.876 -8.838 1.00 0.00 H new ATOM 0 HG2 ARG B 5 10.694 4.253 -7.342 1.00 0.00 H new ATOM 0 HG3 ARG B 5 9.328 4.290 -8.439 1.00 0.00 H new ATOM 0 HD2 ARG B 5 9.465 3.084 -5.662 1.00 0.00 H new ATOM 0 HD3 ARG B 5 8.411 4.359 -6.241 1.00 0.00 H new ATOM 0 HE ARG B 5 8.036 1.477 -6.519 1.00 0.00 H new ATOM 0 HH11 ARG B 5 6.757 4.670 -7.449 1.00 0.00 H new ATOM 0 HH12 ARG B 5 5.378 3.955 -8.291 1.00 0.00 H new ATOM 0 HH21 ARG B 5 6.411 0.629 -7.774 1.00 0.00 H new ATOM 0 HH22 ARG B 5 5.186 1.693 -8.473 1.00 0.00 H new ATOM 358 N ARG B 6 11.558 -0.881 -7.136 1.00 0.00 N ATOM 359 CA ARG B 6 12.183 -2.166 -7.373 1.00 0.00 C ATOM 360 C ARG B 6 11.278 -3.320 -6.945 1.00 0.00 C ATOM 361 O ARG B 6 10.339 -3.142 -6.176 1.00 0.00 O ATOM 362 CB ARG B 6 13.476 -2.191 -6.544 1.00 0.00 C ATOM 363 CG ARG B 6 14.557 -1.293 -7.142 1.00 0.00 C ATOM 364 CD ARG B 6 15.258 -2.019 -8.287 1.00 0.00 C ATOM 365 NE ARG B 6 15.933 -1.079 -9.173 1.00 0.00 N ATOM 366 CZ ARG B 6 16.991 -1.345 -9.949 1.00 0.00 C ATOM 367 NH1 ARG B 6 17.542 -2.560 -9.993 1.00 0.00 N ATOM 368 NH2 ARG B 6 17.505 -0.377 -10.703 1.00 0.00 N ATOM 0 H ARG B 6 11.296 -0.759 -6.158 1.00 0.00 H new ATOM 0 HA ARG B 6 12.380 -2.291 -8.438 1.00 0.00 H new ATOM 0 HB2 ARG B 6 13.260 -1.869 -5.525 1.00 0.00 H new ATOM 0 HB3 ARG B 6 13.848 -3.214 -6.483 1.00 0.00 H new ATOM 0 HG2 ARG B 6 14.113 -0.366 -7.505 1.00 0.00 H new ATOM 0 HG3 ARG B 6 15.281 -1.020 -6.375 1.00 0.00 H new ATOM 0 HD2 ARG B 6 15.982 -2.726 -7.883 1.00 0.00 H new ATOM 0 HD3 ARG B 6 14.529 -2.598 -8.854 1.00 0.00 H new ATOM 0 HE ARG B 6 15.564 -0.128 -9.205 1.00 0.00 H new ATOM 0 HH11 ARG B 6 17.157 -3.315 -9.426 1.00 0.00 H new ATOM 0 HH12 ARG B 6 18.348 -2.733 -10.594 1.00 0.00 H new ATOM 0 HH21 ARG B 6 17.093 0.556 -10.686 1.00 0.00 H new ATOM 0 HH22 ARG B 6 18.311 -0.568 -11.298 1.00 0.00 H new ATOM 382 N ASP B 7 11.633 -4.530 -7.383 1.00 0.00 N ATOM 383 CA ASP B 7 11.117 -5.796 -6.858 1.00 0.00 C ATOM 384 C ASP B 7 11.598 -6.064 -5.424 1.00 0.00 C ATOM 385 O ASP B 7 11.049 -6.913 -4.731 1.00 0.00 O ATOM 386 CB ASP B 7 11.605 -6.934 -7.767 1.00 0.00 C ATOM 387 CG ASP B 7 13.104 -7.200 -7.621 1.00 0.00 C ATOM 388 OD1 ASP B 7 13.880 -6.246 -7.793 1.00 0.00 O ATOM 389 OD2 ASP B 7 13.462 -8.356 -7.308 1.00 0.00 O ATOM 0 H ASP B 7 12.308 -4.660 -8.136 1.00 0.00 H new ATOM 0 HA ASP B 7 10.029 -5.740 -6.839 1.00 0.00 H new ATOM 0 HB2 ASP B 7 11.053 -7.844 -7.532 1.00 0.00 H new ATOM 0 HB3 ASP B 7 11.383 -6.686 -8.805 1.00 0.00 H new ATOM 394 N SER B 8 12.658 -5.362 -5.018 1.00 0.00 N ATOM 395 CA SER B 8 13.534 -5.655 -3.895 1.00 0.00 C ATOM 396 C SER B 8 12.893 -5.637 -2.502 1.00 0.00 C ATOM 397 O SER B 8 13.581 -5.959 -1.538 1.00 0.00 O ATOM 398 CB SER B 8 14.684 -4.654 -3.948 1.00 0.00 C ATOM 399 OG SER B 8 15.413 -4.823 -5.139 1.00 0.00 O ATOM 0 H SER B 8 12.943 -4.512 -5.505 1.00 0.00 H new ATOM 0 HA SER B 8 13.852 -6.691 -4.016 1.00 0.00 H new ATOM 0 HB2 SER B 8 14.295 -3.637 -3.891 1.00 0.00 H new ATOM 0 HB3 SER B 8 15.339 -4.794 -3.088 1.00 0.00 H new ATOM 0 HG SER B 8 16.149 -4.176 -5.167 1.00 0.00 H new ATOM 405 N GLY B 9 11.610 -5.294 -2.367 1.00 0.00 N ATOM 406 CA GLY B 9 10.845 -5.426 -1.143 1.00 0.00 C ATOM 407 C GLY B 9 9.548 -6.143 -1.517 1.00 0.00 C ATOM 408 O GLY B 9 9.570 -7.357 -1.675 1.00 0.00 O ATOM 0 H GLY B 9 11.065 -4.905 -3.136 1.00 0.00 H new ATOM 0 HA2 GLY B 9 11.401 -5.994 -0.397 1.00 0.00 H new ATOM 0 HA3 GLY B 9 10.636 -4.448 -0.709 1.00 0.00 H new ATOM 412 N TYR B 10 8.423 -5.443 -1.706 1.00 0.00 N ATOM 413 CA TYR B 10 8.264 -4.019 -1.534 1.00 0.00 C ATOM 414 C TYR B 10 6.804 -3.618 -1.470 1.00 0.00 C ATOM 415 O TYR B 10 5.928 -4.279 -2.025 1.00 0.00 O ATOM 416 CB TYR B 10 8.929 -3.259 -2.695 1.00 0.00 C ATOM 417 CG TYR B 10 10.061 -2.349 -2.280 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.968 -1.566 -1.116 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.223 -2.300 -3.060 1.00 0.00 C ATOM 420 CE1 TYR B 10 11.045 -0.765 -0.712 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.297 -1.495 -2.673 1.00 0.00 C ATOM 422 CZ TYR B 10 12.222 -0.732 -1.489 1.00 0.00 C ATOM 423 OH TYR B 10 13.289 0.015 -1.094 1.00 0.00 O ATOM 0 H TYR B 10 7.557 -5.894 -2.000 1.00 0.00 H new ATOM 0 HA TYR B 10 8.742 -3.760 -0.589 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.307 -3.983 -3.417 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.171 -2.665 -3.206 1.00 0.00 H new ATOM 0 HD1 TYR B 10 9.061 -1.582 -0.530 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.289 -2.887 -3.964 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.974 -0.176 0.190 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.188 -1.457 -3.282 1.00 0.00 H new ATOM 0 HH TYR B 10 14.014 -0.080 -1.746 1.00 0.00 H new ATOM 433 N GLU B 11 6.612 -2.433 -0.895 1.00 0.00 N ATOM 434 CA GLU B 11 5.562 -1.517 -1.256 1.00 0.00 C ATOM 435 C GLU B 11 6.104 -0.114 -0.948 1.00 0.00 C ATOM 436 O GLU B 11 5.769 0.472 0.078 1.00 0.00 O ATOM 437 CB GLU B 11 4.298 -1.875 -0.484 1.00 0.00 C ATOM 438 CG GLU B 11 3.070 -1.259 -1.152 1.00 0.00 C ATOM 439 CD GLU B 11 2.020 -0.913 -0.115 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.598 -1.815 0.631 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.678 0.282 -0.037 1.00 0.00 O ATOM 0 H GLU B 11 7.207 -2.084 -0.144 1.00 0.00 H new ATOM 0 HA GLU B 11 5.284 -1.564 -2.309 1.00 0.00 H new ATOM 0 HB2 GLU B 11 4.188 -2.958 -0.437 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.378 -1.518 0.543 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.358 -0.362 -1.700 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.655 -1.957 -1.879 1.00 0.00 H new ATOM 448 N VAL B 12 7.004 0.362 -1.822 1.00 0.00 N ATOM 449 CA VAL B 12 7.980 1.438 -1.625 1.00 0.00 C ATOM 450 C VAL B 12 7.451 2.623 -0.831 1.00 0.00 C ATOM 451 O VAL B 12 8.163 3.113 0.043 1.00 0.00 O ATOM 452 CB VAL B 12 8.524 1.915 -2.991 1.00 0.00 C ATOM 453 CG1 VAL B 12 9.400 3.171 -2.845 1.00 0.00 C ATOM 454 CG2 VAL B 12 9.383 0.827 -3.647 1.00 0.00 C ATOM 0 H VAL B 12 7.071 -0.030 -2.761 1.00 0.00 H new ATOM 0 HA VAL B 12 8.782 1.010 -1.024 1.00 0.00 H new ATOM 0 HB VAL B 12 7.654 2.140 -3.607 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.764 3.477 -3.826 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.810 3.977 -2.410 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.247 2.950 -2.196 1.00 0.00 H new ATOM 0 HG21 VAL B 12 9.754 1.186 -4.607 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.226 0.588 -2.998 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.780 -0.068 -3.803 1.00 0.00 H new ATOM 464 N HIS B 13 6.231 3.081 -1.132 1.00 0.00 N ATOM 465 CA HIS B 13 5.717 4.325 -0.593 1.00 0.00 C ATOM 466 C HIS B 13 5.655 4.327 0.938 1.00 0.00 C ATOM 467 O HIS B 13 5.715 5.407 1.513 1.00 0.00 O ATOM 468 CB HIS B 13 4.347 4.652 -1.202 1.00 0.00 C ATOM 469 CG HIS B 13 3.946 6.085 -0.956 1.00 0.00 C ATOM 470 ND1 HIS B 13 3.421 6.589 0.209 1.00 0.00 N ATOM 471 CD2 HIS B 13 4.174 7.157 -1.777 1.00 0.00 C ATOM 472 CE1 HIS B 13 3.358 7.921 0.100 1.00 0.00 C ATOM 473 NE2 HIS B 13 3.781 8.317 -1.107 1.00 0.00 N ATOM 0 H HIS B 13 5.583 2.596 -1.753 1.00 0.00 H new ATOM 0 HA HIS B 13 6.421 5.108 -0.874 1.00 0.00 H new ATOM 0 HB2 HIS B 13 4.373 4.462 -2.275 1.00 0.00 H new ATOM 0 HB3 HIS B 13 3.594 3.987 -0.779 1.00 0.00 H new ATOM 0 HD2 HIS B 13 4.588 7.113 -2.774 1.00 0.00 H new ATOM 0 HE1 HIS B 13 3.013 8.585 0.879 1.00 0.00 H new ATOM 0 HE2 HIS B 13 3.810 9.272 -1.464 1.00 0.00 H new ATOM 481 N HIS B 14 5.608 3.162 1.605 1.00 0.00 N ATOM 482 CA HIS B 14 5.675 3.094 3.063 1.00 0.00 C ATOM 483 C HIS B 14 6.246 1.782 3.615 1.00 0.00 C ATOM 484 O HIS B 14 6.344 1.665 4.830 1.00 0.00 O ATOM 485 CB HIS B 14 4.303 3.424 3.674 1.00 0.00 C ATOM 486 CG HIS B 14 3.268 2.338 3.549 1.00 0.00 C ATOM 487 ND1 HIS B 14 2.807 1.542 4.571 1.00 0.00 N ATOM 488 CD2 HIS B 14 2.592 1.971 2.420 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.880 0.715 4.068 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.715 0.939 2.757 1.00 0.00 N ATOM 0 H HIS B 14 5.523 2.253 1.149 1.00 0.00 H new ATOM 0 HA HIS B 14 6.396 3.852 3.370 1.00 0.00 H new ATOM 0 HB2 HIS B 14 4.439 3.654 4.731 1.00 0.00 H new ATOM 0 HB3 HIS B 14 3.919 4.326 3.198 1.00 0.00 H new ATOM 0 HD1 HIS B 14 3.116 1.575 5.542 1.00 0.00 H new ATOM 0 HD2 HIS B 14 2.715 2.404 1.438 1.00 0.00 H new ATOM 0 HE1 HIS B 14 1.342 -0.027 4.639 1.00 0.00 H new ATOM 498 N GLN B 15 6.632 0.808 2.783 1.00 0.00 N ATOM 499 CA GLN B 15 7.147 -0.482 3.224 1.00 0.00 C ATOM 500 C GLN B 15 8.505 -0.787 2.608 1.00 0.00 C ATOM 501 O GLN B 15 8.854 -0.261 1.556 1.00 0.00 O ATOM 502 CB GLN B 15 6.179 -1.616 2.886 1.00 0.00 C ATOM 503 CG GLN B 15 4.766 -1.396 3.437 1.00 0.00 C ATOM 504 CD GLN B 15 3.951 -2.684 3.423 1.00 0.00 C ATOM 505 OE1 GLN B 15 4.108 -3.522 2.541 1.00 0.00 O ATOM 506 NE2 GLN B 15 3.082 -2.869 4.413 1.00 0.00 N ATOM 0 H GLN B 15 6.592 0.901 1.768 1.00 0.00 H new ATOM 0 HA GLN B 15 7.257 -0.416 4.306 1.00 0.00 H new ATOM 0 HB2 GLN B 15 6.125 -1.727 1.803 1.00 0.00 H new ATOM 0 HB3 GLN B 15 6.574 -2.551 3.283 1.00 0.00 H new ATOM 0 HG2 GLN B 15 4.828 -1.015 4.456 1.00 0.00 H new ATOM 0 HG3 GLN B 15 4.257 -0.637 2.843 1.00 0.00 H new ATOM 0 HE21 GLN B 15 2.971 -2.156 5.134 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.527 -3.724 4.451 1.00 0.00 H new ATOM 515 N LYS B 16 9.243 -1.660 3.297 1.00 0.00 N ATOM 516 CA LYS B 16 10.651 -1.974 3.113 1.00 0.00 C ATOM 517 C LYS B 16 10.874 -2.972 1.973 1.00 0.00 C ATOM 518 O LYS B 16 9.982 -3.726 1.609 1.00 0.00 O ATOM 519 CB LYS B 16 11.169 -2.533 4.448 1.00 0.00 C ATOM 520 CG LYS B 16 11.239 -1.446 5.536 1.00 0.00 C ATOM 521 CD LYS B 16 11.168 -2.013 6.957 1.00 0.00 C ATOM 522 CE LYS B 16 12.245 -3.049 7.250 1.00 0.00 C ATOM 523 NZ LYS B 16 12.166 -3.466 8.653 1.00 0.00 N ATOM 0 H LYS B 16 8.834 -2.205 4.056 1.00 0.00 H new ATOM 0 HA LYS B 16 11.198 -1.074 2.831 1.00 0.00 H new ATOM 0 HB2 LYS B 16 10.516 -3.339 4.782 1.00 0.00 H new ATOM 0 HB3 LYS B 16 12.159 -2.964 4.301 1.00 0.00 H new ATOM 0 HG2 LYS B 16 12.166 -0.885 5.421 1.00 0.00 H new ATOM 0 HG3 LYS B 16 10.420 -0.742 5.391 1.00 0.00 H new ATOM 0 HD2 LYS B 16 11.258 -1.195 7.671 1.00 0.00 H new ATOM 0 HD3 LYS B 16 10.188 -2.465 7.111 1.00 0.00 H new ATOM 0 HE2 LYS B 16 12.119 -3.913 6.597 1.00 0.00 H new ATOM 0 HE3 LYS B 16 13.230 -2.632 7.040 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 12.903 -4.173 8.847 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 12.307 -2.640 9.269 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 11.231 -3.881 8.840 1.00 0.00 H new HETATM 537 N NH2 B 17 12.078 -3.007 1.406 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.556 -0.306 1.557 1.00 0.00 ZN