USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 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: B 10 TYR OH : rot -9:sc= 1.09 USER MOD Set 1.2: B 15 GLN : amide:sc= 1.68 K(o=2.8,f=-1.6) USER MOD Set 2.1: A 13 HIS : no HE2:sc= 0.902 K(o=2.1,f=-2.8) USER MOD Set 2.2: A 16 LYS NZ :NH3+ 153:sc= 1.2 (180deg=0) USER MOD Single : A 8 SER OG : rot 5:sc= 0.316 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -1.13 F(o=-1.7,f=-1.1) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 13 HIS : no HD1:sc= -0.434 X(o=-0.43,f=0.0064) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.284 -6.383 -0.299 1.00 0.00 C HETATM 2 O ACE A 0 -11.379 -7.582 -0.543 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.002 -5.825 0.301 1.00 0.00 C HETATM 0 H1 ACE A 0 -9.579 -5.080 -0.373 1.00 0.00 H new HETATM 0 H2 ACE A 0 -10.222 -5.362 1.263 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.285 -6.633 0.443 1.00 0.00 H new ATOM 7 N ASP A 1 -12.261 -5.502 -0.532 1.00 0.00 N ATOM 8 CA ASP A 1 -13.623 -5.819 -0.962 1.00 0.00 C ATOM 9 C ASP A 1 -14.409 -4.520 -1.191 1.00 0.00 C ATOM 10 O ASP A 1 -13.940 -3.454 -0.805 1.00 0.00 O ATOM 11 CB ASP A 1 -14.325 -6.725 0.062 1.00 0.00 C ATOM 12 CG ASP A 1 -15.624 -7.269 -0.506 1.00 0.00 C ATOM 13 OD1 ASP A 1 -15.602 -7.957 -1.536 1.00 0.00 O ATOM 14 OD2 ASP A 1 -16.665 -6.941 0.100 1.00 0.00 O ATOM 0 H ASP A 1 -12.115 -4.499 -0.420 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.579 -6.368 -1.903 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.668 -7.550 0.336 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.528 -6.163 0.974 1.00 0.00 H new ATOM 19 N ALA A 2 -15.605 -4.614 -1.796 1.00 0.00 N ATOM 20 CA ALA A 2 -16.507 -3.507 -2.108 1.00 0.00 C ATOM 21 C ALA A 2 -16.749 -2.574 -0.921 1.00 0.00 C ATOM 22 O ALA A 2 -16.617 -1.367 -1.075 1.00 0.00 O ATOM 23 CB ALA A 2 -17.838 -4.088 -2.589 1.00 0.00 C ATOM 0 H ALA A 2 -15.983 -5.514 -2.094 1.00 0.00 H new ATOM 0 HA ALA A 2 -16.035 -2.902 -2.883 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.525 -3.276 -2.827 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.670 -4.694 -3.480 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.269 -4.709 -1.804 1.00 0.00 H new ATOM 29 N GLU A 3 -17.048 -3.118 0.261 1.00 0.00 N ATOM 30 CA GLU A 3 -17.262 -2.348 1.487 1.00 0.00 C ATOM 31 C GLU A 3 -16.006 -1.660 2.030 1.00 0.00 C ATOM 32 O GLU A 3 -16.103 -0.915 2.996 1.00 0.00 O ATOM 33 CB GLU A 3 -17.888 -3.254 2.547 1.00 0.00 C ATOM 34 CG GLU A 3 -16.937 -4.397 2.915 1.00 0.00 C ATOM 35 CD GLU A 3 -17.603 -5.394 3.836 1.00 0.00 C ATOM 36 OE1 GLU A 3 -18.551 -6.066 3.375 1.00 0.00 O ATOM 37 OE2 GLU A 3 -17.169 -5.488 4.990 1.00 0.00 O ATOM 0 H GLU A 3 -17.150 -4.124 0.394 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.939 -1.533 1.231 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.124 -2.671 3.437 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.828 -3.662 2.174 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.605 -4.902 2.008 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.048 -3.991 3.397 1.00 0.00 H new ATOM 44 N PHE A 4 -14.843 -1.892 1.421 1.00 0.00 N ATOM 45 CA PHE A 4 -13.607 -1.170 1.692 1.00 0.00 C ATOM 46 C PHE A 4 -13.181 -0.293 0.523 1.00 0.00 C ATOM 47 O PHE A 4 -12.398 0.621 0.742 1.00 0.00 O ATOM 48 CB PHE A 4 -12.508 -2.160 2.070 1.00 0.00 C ATOM 49 CG PHE A 4 -12.962 -3.128 3.138 1.00 0.00 C ATOM 50 CD1 PHE A 4 -13.440 -2.643 4.367 1.00 0.00 C ATOM 51 CD2 PHE A 4 -13.027 -4.501 2.855 1.00 0.00 C ATOM 52 CE1 PHE A 4 -13.977 -3.535 5.305 1.00 0.00 C ATOM 53 CE2 PHE A 4 -13.555 -5.395 3.797 1.00 0.00 C ATOM 54 CZ PHE A 4 -14.024 -4.911 5.029 1.00 0.00 C ATOM 0 H PHE A 4 -14.735 -2.610 0.704 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.786 -0.496 2.530 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.200 -2.716 1.184 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.634 -1.614 2.424 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.394 -1.587 4.588 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.668 -4.871 1.906 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -14.357 -3.162 6.245 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.601 -6.451 3.576 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.420 -5.596 5.763 1.00 0.00 H new ATOM 64 N ARG A 5 -13.729 -0.489 -0.682 1.00 0.00 N ATOM 65 CA ARG A 5 -13.511 0.380 -1.834 1.00 0.00 C ATOM 66 C ARG A 5 -14.282 1.708 -1.685 1.00 0.00 C ATOM 67 O ARG A 5 -14.810 2.234 -2.657 1.00 0.00 O ATOM 68 CB ARG A 5 -13.894 -0.366 -3.123 1.00 0.00 C ATOM 69 CG ARG A 5 -13.160 -1.681 -3.443 1.00 0.00 C ATOM 70 CD ARG A 5 -11.715 -1.812 -2.949 1.00 0.00 C ATOM 71 NE ARG A 5 -10.826 -0.836 -3.588 1.00 0.00 N ATOM 72 CZ ARG A 5 -9.515 -0.983 -3.826 1.00 0.00 C ATOM 73 NH1 ARG A 5 -8.867 -2.117 -3.554 1.00 0.00 N ATOM 74 NH2 ARG A 5 -8.833 0.040 -4.344 1.00 0.00 N ATOM 0 H ARG A 5 -14.349 -1.274 -0.883 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.454 0.639 -1.890 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.962 -0.582 -3.079 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.740 0.314 -3.961 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.738 -2.503 -3.020 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.161 -1.814 -4.525 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.687 -1.674 -1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.352 -2.820 -3.151 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.249 0.045 -3.881 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.370 -2.908 -3.152 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.869 -2.193 -3.748 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.310 0.917 -4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.835 -0.055 -4.531 1.00 0.00 H new ATOM 88 N ARG A 6 -14.384 2.232 -0.458 1.00 0.00 N ATOM 89 CA ARG A 6 -15.076 3.452 -0.093 1.00 0.00 C ATOM 90 C ARG A 6 -14.219 4.691 -0.352 1.00 0.00 C ATOM 91 O ARG A 6 -13.006 4.605 -0.539 1.00 0.00 O ATOM 92 CB ARG A 6 -15.476 3.380 1.384 1.00 0.00 C ATOM 93 CG ARG A 6 -16.346 2.175 1.756 1.00 0.00 C ATOM 94 CD ARG A 6 -17.693 2.114 1.027 1.00 0.00 C ATOM 95 NE ARG A 6 -17.618 1.309 -0.198 1.00 0.00 N ATOM 96 CZ ARG A 6 -17.882 1.710 -1.451 1.00 0.00 C ATOM 97 NH1 ARG A 6 -18.257 2.954 -1.757 1.00 0.00 N ATOM 98 NH2 ARG A 6 -17.753 0.830 -2.438 1.00 0.00 N ATOM 0 H ARG A 6 -13.955 1.780 0.349 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.966 3.542 -0.715 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.571 3.358 1.990 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -16.012 4.292 1.646 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.790 1.262 1.543 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -16.529 2.193 2.830 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -18.447 1.693 1.692 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -18.017 3.125 0.778 1.00 0.00 H new ATOM 0 HE ARG A 6 -17.333 0.336 -0.084 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -18.355 3.653 -1.021 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -18.445 3.206 -2.727 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.459 -0.125 -2.234 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -17.948 1.110 -3.399 1.00 0.00 H new ATOM 112 N ASP A 7 -14.866 5.858 -0.333 1.00 0.00 N ATOM 113 CA ASP A 7 -14.238 7.127 -0.658 1.00 0.00 C ATOM 114 C ASP A 7 -13.367 7.667 0.484 1.00 0.00 C ATOM 115 O ASP A 7 -12.408 8.381 0.226 1.00 0.00 O ATOM 116 CB ASP A 7 -15.322 8.128 -1.063 1.00 0.00 C ATOM 117 CG ASP A 7 -16.188 8.611 0.088 1.00 0.00 C ATOM 118 OD1 ASP A 7 -15.698 9.472 0.853 1.00 0.00 O ATOM 119 OD2 ASP A 7 -17.335 8.157 0.186 1.00 0.00 O ATOM 0 H ASP A 7 -15.852 5.943 -0.088 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.557 6.969 -1.494 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.847 8.990 -1.532 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -15.962 7.668 -1.816 1.00 0.00 H new ATOM 124 N SER A 8 -13.688 7.355 1.742 1.00 0.00 N ATOM 125 CA SER A 8 -13.017 7.932 2.900 1.00 0.00 C ATOM 126 C SER A 8 -11.757 7.146 3.280 1.00 0.00 C ATOM 127 O SER A 8 -11.681 6.582 4.368 1.00 0.00 O ATOM 128 CB SER A 8 -13.984 8.060 4.081 1.00 0.00 C ATOM 129 OG SER A 8 -15.124 8.811 3.736 1.00 0.00 O ATOM 0 H SER A 8 -14.425 6.692 1.983 1.00 0.00 H new ATOM 0 HA SER A 8 -12.689 8.935 2.627 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.288 7.067 4.413 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.475 8.534 4.920 1.00 0.00 H new ATOM 0 HG SER A 8 -15.096 9.028 2.781 1.00 0.00 H new ATOM 135 N GLY A 9 -10.747 7.110 2.407 1.00 0.00 N ATOM 136 CA GLY A 9 -9.451 6.542 2.712 1.00 0.00 C ATOM 137 C GLY A 9 -8.495 6.948 1.596 1.00 0.00 C ATOM 138 O GLY A 9 -8.446 8.123 1.247 1.00 0.00 O ATOM 0 H GLY A 9 -10.817 7.482 1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.091 6.904 3.675 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.516 5.456 2.784 1.00 0.00 H new ATOM 142 N TYR A 10 -7.733 6.028 1.005 1.00 0.00 N ATOM 143 CA TYR A 10 -7.658 4.616 1.308 1.00 0.00 C ATOM 144 C TYR A 10 -6.424 4.004 0.655 1.00 0.00 C ATOM 145 O TYR A 10 -6.109 4.332 -0.481 1.00 0.00 O ATOM 146 CB TYR A 10 -8.915 3.912 0.779 1.00 0.00 C ATOM 147 CG TYR A 10 -9.604 3.056 1.815 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.869 2.161 2.611 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.990 3.168 1.990 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.514 1.334 3.537 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.645 2.346 2.915 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.916 1.392 3.661 1.00 0.00 C ATOM 153 OH TYR A 10 -11.557 0.565 4.530 1.00 0.00 O ATOM 0 H TYR A 10 -7.105 6.281 0.242 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.591 4.488 2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.616 4.662 0.414 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.642 3.289 -0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.795 2.111 2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.552 3.887 1.412 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.941 0.656 4.152 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.711 2.441 3.059 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.521 0.735 4.493 1.00 0.00 H new ATOM 163 N GLU A 11 -5.797 3.044 1.332 1.00 0.00 N ATOM 164 CA GLU A 11 -4.956 2.025 0.739 1.00 0.00 C ATOM 165 C GLU A 11 -5.490 0.678 1.255 1.00 0.00 C ATOM 166 O GLU A 11 -4.984 0.110 2.224 1.00 0.00 O ATOM 167 CB GLU A 11 -3.489 2.301 1.081 1.00 0.00 C ATOM 168 CG GLU A 11 -2.574 1.626 0.056 1.00 0.00 C ATOM 169 CD GLU A 11 -1.254 1.191 0.661 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.602 2.013 1.339 1.00 0.00 O ATOM 171 OE2 GLU A 11 -0.904 0.017 0.500 1.00 0.00 O ATOM 0 H GLU A 11 -5.868 2.958 2.346 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.990 2.016 -0.350 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.306 3.375 1.092 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.264 1.930 2.081 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.082 0.758 -0.365 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.384 2.315 -0.767 1.00 0.00 H new ATOM 178 N VAL A 12 -6.590 0.240 0.627 1.00 0.00 N ATOM 179 CA VAL A 12 -7.568 -0.742 1.090 1.00 0.00 C ATOM 180 C VAL A 12 -6.978 -2.032 1.614 1.00 0.00 C ATOM 181 O VAL A 12 -7.518 -2.572 2.572 1.00 0.00 O ATOM 182 CB VAL A 12 -8.583 -1.027 -0.040 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.337 -2.357 0.129 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.610 0.103 -0.046 1.00 0.00 C ATOM 0 H VAL A 12 -6.835 0.597 -0.297 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.063 -0.293 1.951 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.020 -1.093 -0.971 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.032 -2.489 -0.701 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.623 -3.181 0.140 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.891 -2.344 1.068 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.340 -0.073 -0.836 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.119 0.137 0.917 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.105 1.053 -0.224 1.00 0.00 H new ATOM 194 N HIS A 13 -5.925 -2.552 0.988 1.00 0.00 N ATOM 195 CA HIS A 13 -5.457 -3.883 1.315 1.00 0.00 C ATOM 196 C HIS A 13 -4.907 -3.960 2.747 1.00 0.00 C ATOM 197 O HIS A 13 -4.998 -5.023 3.356 1.00 0.00 O ATOM 198 CB HIS A 13 -4.436 -4.308 0.269 1.00 0.00 C ATOM 199 CG HIS A 13 -3.947 -5.715 0.460 1.00 0.00 C ATOM 200 ND1 HIS A 13 -2.727 -6.101 0.960 1.00 0.00 N ATOM 201 CD2 HIS A 13 -4.652 -6.853 0.194 1.00 0.00 C ATOM 202 CE1 HIS A 13 -2.692 -7.441 0.972 1.00 0.00 C ATOM 203 NE2 HIS A 13 -3.843 -7.946 0.508 1.00 0.00 N ATOM 0 H HIS A 13 -5.390 -2.075 0.262 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.293 -4.582 1.292 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.880 -4.216 -0.722 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.586 -3.627 0.302 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -1.980 -5.478 1.268 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.660 -6.900 -0.192 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.853 -8.031 1.309 1.00 0.00 H new ATOM 211 N HIS A 14 -4.430 -2.838 3.316 1.00 0.00 N ATOM 212 CA HIS A 14 -3.986 -2.768 4.707 1.00 0.00 C ATOM 213 C HIS A 14 -5.132 -2.799 5.720 1.00 0.00 C ATOM 214 O HIS A 14 -4.849 -2.955 6.903 1.00 0.00 O ATOM 215 CB HIS A 14 -3.159 -1.503 4.944 1.00 0.00 C ATOM 216 CG HIS A 14 -1.841 -1.505 4.231 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.895 -2.503 4.250 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.331 -0.479 3.498 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.158 -2.088 3.533 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.059 -0.857 3.063 1.00 0.00 N ATOM 0 H HIS A 14 -4.344 -1.954 2.815 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.383 -3.662 4.865 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.736 -0.636 4.621 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.984 -1.389 6.014 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.980 -3.401 4.726 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.822 0.460 3.290 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.054 -2.666 3.360 1.00 0.00 H new ATOM 228 N GLN A 15 -6.399 -2.667 5.300 1.00 0.00 N ATOM 229 CA GLN A 15 -7.539 -2.721 6.205 1.00 0.00 C ATOM 230 C GLN A 15 -7.635 -4.061 6.927 1.00 0.00 C ATOM 231 O GLN A 15 -8.077 -4.099 8.065 1.00 0.00 O ATOM 232 CB GLN A 15 -8.832 -2.348 5.477 1.00 0.00 C ATOM 233 CG GLN A 15 -9.540 -3.454 4.680 1.00 0.00 C ATOM 234 CD GLN A 15 -10.329 -4.445 5.530 1.00 0.00 C ATOM 235 OE1 GLN A 15 -11.117 -3.987 6.499 1.00 0.00 O flip ATOM 236 NE2 GLN A 15 -10.216 -5.641 5.314 1.00 0.00 N flip ATOM 0 H GLN A 15 -6.654 -2.520 4.323 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.382 -1.975 6.984 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.535 -1.963 6.216 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.609 -1.530 4.792 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.218 -2.990 3.964 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.795 -4.003 4.104 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -9.606 -5.969 4.565 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.732 -6.313 5.882 1.00 0.00 H new ATOM 245 N LYS A 16 -7.170 -5.134 6.284 1.00 0.00 N ATOM 246 CA LYS A 16 -7.017 -6.458 6.878 1.00 0.00 C ATOM 247 C LYS A 16 -6.040 -6.475 8.059 1.00 0.00 C ATOM 248 O LYS A 16 -6.166 -7.325 8.928 1.00 0.00 O ATOM 249 CB LYS A 16 -6.525 -7.441 5.815 1.00 0.00 C ATOM 250 CG LYS A 16 -7.554 -7.649 4.697 1.00 0.00 C ATOM 251 CD LYS A 16 -7.185 -8.830 3.799 1.00 0.00 C ATOM 252 CE LYS A 16 -5.841 -8.597 3.107 1.00 0.00 C ATOM 253 NZ LYS A 16 -5.546 -9.674 2.158 1.00 0.00 N ATOM 0 H LYS A 16 -6.882 -5.102 5.306 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.996 -6.749 7.258 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.594 -7.072 5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.302 -8.399 6.284 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.538 -7.819 5.135 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.625 -6.743 4.095 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.138 -9.742 4.394 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.963 -8.978 3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.858 -7.641 2.584 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.049 -8.538 3.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.927 -9.313 1.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.068 -10.453 2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.433 -10.022 1.741 1.00 0.00 H new HETATM 267 N NH2 A 17 -5.077 -5.559 8.132 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 12.877 8.314 -2.625 1.00 0.00 C HETATM 272 O ACE B 0 12.199 8.734 -3.550 1.00 0.00 O HETATM 273 CH3 ACE B 0 12.303 8.346 -1.221 1.00 0.00 C HETATM 0 H1 ACE B 0 12.259 7.332 -0.823 1.00 0.00 H new HETATM 0 H2 ACE B 0 12.938 8.959 -0.582 1.00 0.00 H new HETATM 0 H3 ACE B 0 11.299 8.769 -1.248 1.00 0.00 H new ATOM 277 N ASP B 1 14.116 7.842 -2.793 1.00 0.00 N ATOM 278 CA ASP B 1 14.843 7.899 -4.062 1.00 0.00 C ATOM 279 C ASP B 1 14.826 6.559 -4.812 1.00 0.00 C ATOM 280 O ASP B 1 14.441 5.533 -4.257 1.00 0.00 O ATOM 281 CB ASP B 1 16.275 8.377 -3.797 1.00 0.00 C ATOM 282 CG ASP B 1 16.721 9.331 -4.898 1.00 0.00 C ATOM 283 OD1 ASP B 1 17.167 8.862 -5.962 1.00 0.00 O ATOM 284 OD2 ASP B 1 16.581 10.544 -4.683 1.00 0.00 O ATOM 0 H ASP B 1 14.648 7.404 -2.041 1.00 0.00 H new ATOM 0 HA ASP B 1 14.338 8.610 -4.716 1.00 0.00 H new ATOM 0 HB2 ASP B 1 16.327 8.876 -2.829 1.00 0.00 H new ATOM 0 HB3 ASP B 1 16.949 7.522 -3.751 1.00 0.00 H new ATOM 289 N ALA B 2 15.272 6.575 -6.077 1.00 0.00 N ATOM 290 CA ALA B 2 15.218 5.441 -6.992 1.00 0.00 C ATOM 291 C ALA B 2 15.833 4.165 -6.431 1.00 0.00 C ATOM 292 O ALA B 2 15.246 3.100 -6.580 1.00 0.00 O ATOM 293 CB ALA B 2 15.958 5.792 -8.281 1.00 0.00 C ATOM 0 H ALA B 2 15.691 7.405 -6.497 1.00 0.00 H new ATOM 0 HA ALA B 2 14.160 5.247 -7.166 1.00 0.00 H new ATOM 0 HB1 ALA B 2 15.918 4.945 -8.966 1.00 0.00 H new ATOM 0 HB2 ALA B 2 15.487 6.657 -8.747 1.00 0.00 H new ATOM 0 HB3 ALA B 2 16.998 6.025 -8.052 1.00 0.00 H new ATOM 299 N GLU B 3 17.007 4.269 -5.808 1.00 0.00 N ATOM 300 CA GLU B 3 17.846 3.133 -5.455 1.00 0.00 C ATOM 301 C GLU B 3 17.143 2.087 -4.599 1.00 0.00 C ATOM 302 O GLU B 3 17.390 0.905 -4.819 1.00 0.00 O ATOM 303 CB GLU B 3 19.132 3.630 -4.791 1.00 0.00 C ATOM 304 CG GLU B 3 18.852 4.401 -3.497 1.00 0.00 C ATOM 305 CD GLU B 3 19.976 5.372 -3.214 1.00 0.00 C ATOM 306 OE1 GLU B 3 21.045 4.917 -2.772 1.00 0.00 O ATOM 307 OE2 GLU B 3 19.764 6.568 -3.448 1.00 0.00 O ATOM 0 H GLU B 3 17.406 5.166 -5.531 1.00 0.00 H new ATOM 0 HA GLU B 3 18.089 2.617 -6.384 1.00 0.00 H new ATOM 0 HB2 GLU B 3 19.779 2.780 -4.573 1.00 0.00 H new ATOM 0 HB3 GLU B 3 19.673 4.273 -5.486 1.00 0.00 H new ATOM 0 HG2 GLU B 3 17.909 4.940 -3.583 1.00 0.00 H new ATOM 0 HG3 GLU B 3 18.746 3.704 -2.666 1.00 0.00 H new ATOM 314 N PHE B 4 16.247 2.493 -3.690 1.00 0.00 N ATOM 315 CA PHE B 4 15.440 1.576 -2.897 1.00 0.00 C ATOM 316 C PHE B 4 13.970 1.532 -3.330 1.00 0.00 C ATOM 317 O PHE B 4 13.247 0.667 -2.840 1.00 0.00 O ATOM 318 CB PHE B 4 15.624 1.871 -1.412 1.00 0.00 C ATOM 319 CG PHE B 4 14.949 3.124 -0.919 1.00 0.00 C ATOM 320 CD1 PHE B 4 15.596 4.365 -1.040 1.00 0.00 C ATOM 321 CD2 PHE B 4 13.682 3.035 -0.319 1.00 0.00 C ATOM 322 CE1 PHE B 4 14.979 5.518 -0.533 1.00 0.00 C ATOM 323 CE2 PHE B 4 13.070 4.186 0.200 1.00 0.00 C ATOM 324 CZ PHE B 4 13.724 5.424 0.093 1.00 0.00 C ATOM 0 H PHE B 4 16.066 3.476 -3.488 1.00 0.00 H new ATOM 0 HA PHE B 4 15.802 0.565 -3.084 1.00 0.00 H new ATOM 0 HB2 PHE B 4 15.245 1.024 -0.840 1.00 0.00 H new ATOM 0 HB3 PHE B 4 16.691 1.946 -1.202 1.00 0.00 H new ATOM 0 HD1 PHE B 4 16.561 4.431 -1.520 1.00 0.00 H new ATOM 0 HD2 PHE B 4 13.179 2.081 -0.257 1.00 0.00 H new ATOM 0 HE1 PHE B 4 15.468 6.477 -0.623 1.00 0.00 H new ATOM 0 HE2 PHE B 4 12.104 4.120 0.678 1.00 0.00 H new ATOM 0 HZ PHE B 4 13.259 6.312 0.495 1.00 0.00 H new ATOM 334 N ARG B 5 13.560 2.378 -4.294 1.00 0.00 N ATOM 335 CA ARG B 5 12.344 2.225 -5.078 1.00 0.00 C ATOM 336 C ARG B 5 12.532 1.048 -6.041 1.00 0.00 C ATOM 337 O ARG B 5 12.867 1.229 -7.210 1.00 0.00 O ATOM 338 CB ARG B 5 12.018 3.543 -5.796 1.00 0.00 C ATOM 339 CG ARG B 5 10.638 3.525 -6.461 1.00 0.00 C ATOM 340 CD ARG B 5 9.473 3.348 -5.476 1.00 0.00 C ATOM 341 NE ARG B 5 9.397 4.433 -4.497 1.00 0.00 N ATOM 342 CZ ARG B 5 8.888 5.652 -4.733 1.00 0.00 C ATOM 343 NH1 ARG B 5 8.450 6.004 -5.940 1.00 0.00 N ATOM 344 NH2 ARG B 5 8.801 6.542 -3.751 1.00 0.00 N ATOM 0 H ARG B 5 14.092 3.211 -4.548 1.00 0.00 H new ATOM 0 HA ARG B 5 11.489 2.001 -4.440 1.00 0.00 H new ATOM 0 HB2 ARG B 5 12.061 4.363 -5.080 1.00 0.00 H new ATOM 0 HB3 ARG B 5 12.779 3.739 -6.551 1.00 0.00 H new ATOM 0 HG2 ARG B 5 10.498 4.456 -7.010 1.00 0.00 H new ATOM 0 HG3 ARG B 5 10.609 2.717 -7.192 1.00 0.00 H new ATOM 0 HD2 ARG B 5 8.536 3.298 -6.031 1.00 0.00 H new ATOM 0 HD3 ARG B 5 9.585 2.398 -4.953 1.00 0.00 H new ATOM 0 HE ARG B 5 9.759 4.248 -3.562 1.00 0.00 H new ATOM 0 HH11 ARG B 5 8.497 5.340 -6.713 1.00 0.00 H new ATOM 0 HH12 ARG B 5 8.068 6.937 -6.092 1.00 0.00 H new ATOM 0 HH21 ARG B 5 9.122 6.300 -2.813 1.00 0.00 H new ATOM 0 HH22 ARG B 5 8.414 7.468 -3.934 1.00 0.00 H new ATOM 358 N ARG B 6 12.370 -0.164 -5.508 1.00 0.00 N ATOM 359 CA ARG B 6 12.709 -1.425 -6.138 1.00 0.00 C ATOM 360 C ARG B 6 11.488 -2.337 -6.226 1.00 0.00 C ATOM 361 O ARG B 6 10.528 -2.202 -5.466 1.00 0.00 O ATOM 362 CB ARG B 6 13.801 -2.097 -5.303 1.00 0.00 C ATOM 363 CG ARG B 6 15.132 -1.338 -5.276 1.00 0.00 C ATOM 364 CD ARG B 6 15.828 -1.229 -6.637 1.00 0.00 C ATOM 365 NE ARG B 6 15.666 0.102 -7.236 1.00 0.00 N ATOM 366 CZ ARG B 6 15.827 0.397 -8.533 1.00 0.00 C ATOM 367 NH1 ARG B 6 16.167 -0.528 -9.427 1.00 0.00 N ATOM 368 NH2 ARG B 6 15.648 1.644 -8.959 1.00 0.00 N ATOM 0 H ARG B 6 11.977 -0.291 -4.575 1.00 0.00 H new ATOM 0 HA ARG B 6 13.061 -1.241 -7.153 1.00 0.00 H new ATOM 0 HB2 ARG B 6 13.441 -2.212 -4.281 1.00 0.00 H new ATOM 0 HB3 ARG B 6 13.976 -3.099 -5.694 1.00 0.00 H new ATOM 0 HG2 ARG B 6 14.956 -0.334 -4.891 1.00 0.00 H new ATOM 0 HG3 ARG B 6 15.805 -1.834 -4.577 1.00 0.00 H new ATOM 0 HD2 ARG B 6 16.890 -1.446 -6.519 1.00 0.00 H new ATOM 0 HD3 ARG B 6 15.422 -1.982 -7.313 1.00 0.00 H new ATOM 0 HE ARG B 6 15.409 0.867 -6.612 1.00 0.00 H new ATOM 0 HH11 ARG B 6 16.313 -1.493 -9.132 1.00 0.00 H new ATOM 0 HH12 ARG B 6 16.282 -0.272 -10.408 1.00 0.00 H new ATOM 0 HH21 ARG B 6 15.388 2.376 -8.298 1.00 0.00 H new ATOM 0 HH22 ARG B 6 15.771 1.868 -9.946 1.00 0.00 H new ATOM 382 N ASP B 7 11.546 -3.291 -7.158 1.00 0.00 N ATOM 383 CA ASP B 7 10.453 -4.201 -7.444 1.00 0.00 C ATOM 384 C ASP B 7 10.404 -5.391 -6.484 1.00 0.00 C ATOM 385 O ASP B 7 9.318 -5.904 -6.235 1.00 0.00 O ATOM 386 CB ASP B 7 10.624 -4.704 -8.877 1.00 0.00 C ATOM 387 CG ASP B 7 9.437 -5.561 -9.276 1.00 0.00 C ATOM 388 OD1 ASP B 7 8.422 -4.962 -9.703 1.00 0.00 O ATOM 389 OD2 ASP B 7 9.517 -6.784 -9.110 1.00 0.00 O ATOM 0 H ASP B 7 12.369 -3.449 -7.739 1.00 0.00 H new ATOM 0 HA ASP B 7 9.515 -3.661 -7.317 1.00 0.00 H new ATOM 0 HB2 ASP B 7 10.717 -3.858 -9.558 1.00 0.00 H new ATOM 0 HB3 ASP B 7 11.544 -5.283 -8.960 1.00 0.00 H new ATOM 394 N SER B 8 11.556 -5.853 -5.981 1.00 0.00 N ATOM 395 CA SER B 8 11.685 -7.133 -5.300 1.00 0.00 C ATOM 396 C SER B 8 11.222 -7.060 -3.841 1.00 0.00 C ATOM 397 O SER B 8 12.035 -7.030 -2.924 1.00 0.00 O ATOM 398 CB SER B 8 13.124 -7.651 -5.419 1.00 0.00 C ATOM 399 OG SER B 8 13.503 -7.757 -6.769 1.00 0.00 O ATOM 0 H SER B 8 12.433 -5.335 -6.040 1.00 0.00 H new ATOM 0 HA SER B 8 11.023 -7.846 -5.792 1.00 0.00 H new ATOM 0 HB2 SER B 8 13.803 -6.977 -4.897 1.00 0.00 H new ATOM 0 HB3 SER B 8 13.207 -8.624 -4.935 1.00 0.00 H new ATOM 0 HG SER B 8 14.424 -8.087 -6.825 1.00 0.00 H new ATOM 405 N GLY B 9 9.905 -7.041 -3.621 1.00 0.00 N ATOM 406 CA GLY B 9 9.285 -7.066 -2.310 1.00 0.00 C ATOM 407 C GLY B 9 7.783 -7.208 -2.529 1.00 0.00 C ATOM 408 O GLY B 9 7.348 -8.298 -2.872 1.00 0.00 O ATOM 0 H GLY B 9 9.226 -7.007 -4.381 1.00 0.00 H new ATOM 0 HA2 GLY B 9 9.669 -7.897 -1.718 1.00 0.00 H new ATOM 0 HA3 GLY B 9 9.510 -6.152 -1.760 1.00 0.00 H new ATOM 412 N TYR B 10 6.960 -6.164 -2.389 1.00 0.00 N ATOM 413 CA TYR B 10 7.259 -4.862 -1.835 1.00 0.00 C ATOM 414 C TYR B 10 5.977 -4.058 -1.634 1.00 0.00 C ATOM 415 O TYR B 10 5.013 -4.189 -2.384 1.00 0.00 O ATOM 416 CB TYR B 10 8.188 -4.052 -2.758 1.00 0.00 C ATOM 417 CG TYR B 10 9.457 -3.580 -2.088 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.426 -3.002 -0.806 1.00 0.00 C ATOM 419 CD2 TYR B 10 10.687 -3.756 -2.740 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.607 -2.583 -0.187 1.00 0.00 C ATOM 421 CE2 TYR B 10 11.874 -3.338 -2.128 1.00 0.00 C ATOM 422 CZ TYR B 10 11.845 -2.731 -0.855 1.00 0.00 C ATOM 423 OH TYR B 10 13.010 -2.332 -0.275 1.00 0.00 O ATOM 0 H TYR B 10 5.987 -6.225 -2.689 1.00 0.00 H new ATOM 0 HA TYR B 10 7.756 -5.033 -0.880 1.00 0.00 H new ATOM 0 HB2 TYR B 10 8.450 -4.664 -3.621 1.00 0.00 H new ATOM 0 HB3 TYR B 10 7.644 -3.186 -3.135 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.482 -2.881 -0.296 1.00 0.00 H new ATOM 0 HD2 TYR B 10 10.718 -4.215 -3.717 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.574 -2.147 0.800 1.00 0.00 H new ATOM 0 HE2 TYR B 10 12.818 -3.481 -2.633 1.00 0.00 H new ATOM 0 HH TYR B 10 12.813 -1.833 0.545 1.00 0.00 H new ATOM 433 N GLU B 11 6.057 -3.096 -0.718 1.00 0.00 N ATOM 434 CA GLU B 11 5.519 -1.779 -0.955 1.00 0.00 C ATOM 435 C GLU B 11 6.508 -0.741 -0.413 1.00 0.00 C ATOM 436 O GLU B 11 6.499 -0.427 0.775 1.00 0.00 O ATOM 437 CB GLU B 11 4.163 -1.674 -0.286 1.00 0.00 C ATOM 438 CG GLU B 11 3.484 -0.368 -0.707 1.00 0.00 C ATOM 439 CD GLU B 11 2.289 -0.030 0.162 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.918 -0.854 1.029 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.775 1.085 0.020 1.00 0.00 O ATOM 0 H GLU B 11 6.493 -3.215 0.196 1.00 0.00 H new ATOM 0 HA GLU B 11 5.382 -1.594 -2.020 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.542 -2.525 -0.564 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.277 -1.704 0.798 1.00 0.00 H new ATOM 0 HG2 GLU B 11 4.207 0.446 -0.658 1.00 0.00 H new ATOM 0 HG3 GLU B 11 3.163 -0.447 -1.746 1.00 0.00 H new ATOM 448 N VAL B 12 7.363 -0.197 -1.284 1.00 0.00 N ATOM 449 CA VAL B 12 8.497 0.634 -0.892 1.00 0.00 C ATOM 450 C VAL B 12 8.050 1.890 -0.138 1.00 0.00 C ATOM 451 O VAL B 12 8.766 2.374 0.734 1.00 0.00 O ATOM 452 CB VAL B 12 9.345 1.053 -2.107 1.00 0.00 C ATOM 453 CG1 VAL B 12 10.648 1.699 -1.604 1.00 0.00 C ATOM 454 CG2 VAL B 12 9.740 -0.125 -3.008 1.00 0.00 C ATOM 0 H VAL B 12 7.283 -0.325 -2.293 1.00 0.00 H new ATOM 0 HA VAL B 12 9.105 0.020 -0.228 1.00 0.00 H new ATOM 0 HB VAL B 12 8.733 1.739 -2.692 1.00 0.00 H new ATOM 0 HG11 VAL B 12 11.257 2.000 -2.456 1.00 0.00 H new ATOM 0 HG12 VAL B 12 10.410 2.575 -1.000 1.00 0.00 H new ATOM 0 HG13 VAL B 12 11.200 0.980 -0.999 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.336 0.240 -3.844 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.324 -0.843 -2.433 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.841 -0.610 -3.388 1.00 0.00 H new ATOM 464 N HIS B 13 6.871 2.418 -0.475 1.00 0.00 N ATOM 465 CA HIS B 13 6.458 3.755 -0.088 1.00 0.00 C ATOM 466 C HIS B 13 6.335 3.955 1.426 1.00 0.00 C ATOM 467 O HIS B 13 6.297 5.098 1.866 1.00 0.00 O ATOM 468 CB HIS B 13 5.143 4.081 -0.795 1.00 0.00 C ATOM 469 CG HIS B 13 5.267 4.005 -2.291 1.00 0.00 C ATOM 470 ND1 HIS B 13 5.656 5.027 -3.123 1.00 0.00 N ATOM 471 CD2 HIS B 13 5.125 2.888 -3.066 1.00 0.00 C ATOM 472 CE1 HIS B 13 5.741 4.538 -4.368 1.00 0.00 C ATOM 473 NE2 HIS B 13 5.443 3.233 -4.379 1.00 0.00 N ATOM 0 H HIS B 13 6.175 1.919 -1.029 1.00 0.00 H new ATOM 0 HA HIS B 13 7.243 4.445 -0.398 1.00 0.00 H new ATOM 0 HB2 HIS B 13 4.371 3.387 -0.461 1.00 0.00 H new ATOM 0 HB3 HIS B 13 4.818 5.081 -0.510 1.00 0.00 H new ATOM 0 HD2 HIS B 13 4.820 1.911 -2.722 1.00 0.00 H new ATOM 0 HE1 HIS B 13 6.012 5.115 -5.240 1.00 0.00 H new ATOM 0 HE2 HIS B 13 5.448 2.613 -5.189 1.00 0.00 H new ATOM 481 N HIS B 14 6.308 2.884 2.233 1.00 0.00 N ATOM 482 CA HIS B 14 6.259 3.001 3.685 1.00 0.00 C ATOM 483 C HIS B 14 7.620 2.896 4.385 1.00 0.00 C ATOM 484 O HIS B 14 7.661 3.184 5.574 1.00 0.00 O ATOM 485 CB HIS B 14 5.289 1.968 4.255 1.00 0.00 C ATOM 486 CG HIS B 14 3.876 2.181 3.797 1.00 0.00 C ATOM 487 ND1 HIS B 14 3.167 3.358 3.841 1.00 0.00 N ATOM 488 CD2 HIS B 14 3.066 1.246 3.224 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.963 3.133 3.296 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.847 1.855 2.916 1.00 0.00 N ATOM 0 H HIS B 14 6.320 1.922 1.894 1.00 0.00 H new ATOM 0 HA HIS B 14 5.909 4.013 3.889 1.00 0.00 H new ATOM 0 HB2 HIS B 14 5.615 0.970 3.961 1.00 0.00 H new ATOM 0 HB3 HIS B 14 5.323 2.007 5.344 1.00 0.00 H new ATOM 0 HD1 HIS B 14 3.498 4.245 4.221 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.322 0.213 3.040 1.00 0.00 H new ATOM 0 HE1 HIS B 14 1.192 3.881 3.180 1.00 0.00 H new ATOM 498 N GLN B 15 8.720 2.509 3.723 1.00 0.00 N ATOM 499 CA GLN B 15 10.040 2.435 4.347 1.00 0.00 C ATOM 500 C GLN B 15 10.888 3.683 4.089 1.00 0.00 C ATOM 501 O GLN B 15 10.605 4.455 3.179 1.00 0.00 O ATOM 502 CB GLN B 15 10.790 1.178 3.895 1.00 0.00 C ATOM 503 CG GLN B 15 11.146 1.151 2.405 1.00 0.00 C ATOM 504 CD GLN B 15 12.341 0.248 2.162 1.00 0.00 C ATOM 505 OE1 GLN B 15 12.193 -0.953 2.010 1.00 0.00 O ATOM 506 NE2 GLN B 15 13.546 0.798 2.158 1.00 0.00 N ATOM 0 H GLN B 15 8.715 2.239 2.739 1.00 0.00 H new ATOM 0 HA GLN B 15 9.870 2.380 5.422 1.00 0.00 H new ATOM 0 HB2 GLN B 15 11.708 1.089 4.476 1.00 0.00 H new ATOM 0 HB3 GLN B 15 10.181 0.304 4.126 1.00 0.00 H new ATOM 0 HG2 GLN B 15 10.292 0.798 1.827 1.00 0.00 H new ATOM 0 HG3 GLN B 15 11.369 2.161 2.060 1.00 0.00 H new ATOM 0 HE21 GLN B 15 13.648 1.805 2.287 1.00 0.00 H new ATOM 0 HE22 GLN B 15 14.372 0.215 2.026 1.00 0.00 H new ATOM 515 N LYS B 16 11.970 3.819 4.862 1.00 0.00 N ATOM 516 CA LYS B 16 12.992 4.854 4.744 1.00 0.00 C ATOM 517 C LYS B 16 13.979 4.517 3.629 1.00 0.00 C ATOM 518 O LYS B 16 14.170 3.362 3.267 1.00 0.00 O ATOM 519 CB LYS B 16 13.757 4.999 6.067 1.00 0.00 C ATOM 520 CG LYS B 16 12.845 5.481 7.202 1.00 0.00 C ATOM 521 CD LYS B 16 13.625 5.746 8.489 1.00 0.00 C ATOM 522 CE LYS B 16 14.527 6.972 8.363 1.00 0.00 C ATOM 523 NZ LYS B 16 15.174 7.261 9.647 1.00 0.00 N ATOM 0 H LYS B 16 12.163 3.173 5.627 1.00 0.00 H new ATOM 0 HA LYS B 16 12.492 5.793 4.505 1.00 0.00 H new ATOM 0 HB2 LYS B 16 14.199 4.040 6.338 1.00 0.00 H new ATOM 0 HB3 LYS B 16 14.578 5.703 5.937 1.00 0.00 H new ATOM 0 HG2 LYS B 16 12.333 6.393 6.894 1.00 0.00 H new ATOM 0 HG3 LYS B 16 12.076 4.732 7.392 1.00 0.00 H new ATOM 0 HD2 LYS B 16 12.927 5.891 9.314 1.00 0.00 H new ATOM 0 HD3 LYS B 16 14.230 4.873 8.734 1.00 0.00 H new ATOM 0 HE2 LYS B 16 15.283 6.798 7.598 1.00 0.00 H new ATOM 0 HE3 LYS B 16 13.940 7.832 8.042 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 15.785 8.097 9.548 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 14.448 7.446 10.368 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 15.749 6.445 9.937 1.00 0.00 H new HETATM 537 N NH2 B 17 14.654 5.530 3.105 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.711 0.555 1.767 1.00 0.00 ZN