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: B 10 TYR OH : rot -14:sc= 0.351 USER MOD Set 1.2: B 15 GLN : amide:sc= 0.691 X(o=1,f=0.76) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.321 X(o=-0.32,f=-0.4) 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 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 LYS NZ :NH3+ 150:sc= 1.08 (180deg=0.514) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -13.598 -3.597 -5.034 1.00 0.00 C HETATM 2 O ACE A 0 -13.768 -3.585 -6.244 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.250 -4.022 -4.482 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.820 -3.205 -3.902 1.00 0.00 H new HETATM 0 H2 ACE A 0 -12.378 -4.894 -3.841 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.582 -4.273 -5.306 1.00 0.00 H new ATOM 7 N ASP A 1 -14.552 -3.260 -4.161 1.00 0.00 N ATOM 8 CA ASP A 1 -15.923 -2.924 -4.530 1.00 0.00 C ATOM 9 C ASP A 1 -16.359 -1.595 -3.900 1.00 0.00 C ATOM 10 O ASP A 1 -15.825 -1.200 -2.866 1.00 0.00 O ATOM 11 CB ASP A 1 -16.831 -4.079 -4.103 1.00 0.00 C ATOM 12 CG ASP A 1 -18.197 -4.071 -4.771 1.00 0.00 C ATOM 13 OD1 ASP A 1 -18.309 -3.516 -5.891 1.00 0.00 O ATOM 14 OD2 ASP A 1 -19.117 -4.635 -4.168 1.00 0.00 O ATOM 0 H ASP A 1 -14.385 -3.213 -3.156 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.994 -2.788 -5.609 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.333 -5.022 -4.329 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.966 -4.041 -3.022 1.00 0.00 H new ATOM 19 N ALA A 2 -17.322 -0.919 -4.547 1.00 0.00 N ATOM 20 CA ALA A 2 -17.647 0.501 -4.394 1.00 0.00 C ATOM 21 C ALA A 2 -17.708 0.985 -2.945 1.00 0.00 C ATOM 22 O ALA A 2 -17.034 1.949 -2.595 1.00 0.00 O ATOM 23 CB ALA A 2 -18.985 0.776 -5.088 1.00 0.00 C ATOM 0 H ALA A 2 -17.926 -1.378 -5.228 1.00 0.00 H new ATOM 0 HA ALA A 2 -16.832 1.059 -4.854 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.240 1.830 -4.982 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.904 0.527 -6.146 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -19.764 0.167 -4.630 1.00 0.00 H new ATOM 29 N GLU A 3 -18.493 0.303 -2.109 1.00 0.00 N ATOM 30 CA GLU A 3 -18.793 0.683 -0.733 1.00 0.00 C ATOM 31 C GLU A 3 -17.589 0.774 0.206 1.00 0.00 C ATOM 32 O GLU A 3 -17.734 1.317 1.294 1.00 0.00 O ATOM 33 CB GLU A 3 -19.783 -0.327 -0.167 1.00 0.00 C ATOM 34 CG GLU A 3 -19.129 -1.698 -0.010 1.00 0.00 C ATOM 35 CD GLU A 3 -20.170 -2.719 0.442 1.00 0.00 C ATOM 36 OE1 GLU A 3 -20.915 -3.150 -0.633 1.00 0.00 O ATOM 37 OE2 GLU A 3 -20.297 -3.029 1.487 1.00 0.00 O ATOM 0 H GLU A 3 -18.954 -0.564 -2.386 1.00 0.00 H new ATOM 0 HA GLU A 3 -19.195 1.695 -0.782 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -20.150 0.019 0.799 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -20.647 -0.405 -0.827 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.687 -2.010 -0.956 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -18.320 -1.644 0.718 1.00 0.00 H new ATOM 44 N PHE A 4 -16.424 0.250 -0.185 1.00 0.00 N ATOM 45 CA PHE A 4 -15.163 0.414 0.523 1.00 0.00 C ATOM 46 C PHE A 4 -14.031 0.868 -0.405 1.00 0.00 C ATOM 47 O PHE A 4 -12.943 1.171 0.075 1.00 0.00 O ATOM 48 CB PHE A 4 -14.831 -0.888 1.228 1.00 0.00 C ATOM 49 CG PHE A 4 -14.509 -2.020 0.287 1.00 0.00 C ATOM 50 CD1 PHE A 4 -13.210 -2.153 -0.221 1.00 0.00 C ATOM 51 CD2 PHE A 4 -15.504 -2.940 -0.068 1.00 0.00 C ATOM 52 CE1 PHE A 4 -12.894 -3.245 -1.038 1.00 0.00 C ATOM 53 CE2 PHE A 4 -15.179 -4.051 -0.860 1.00 0.00 C ATOM 54 CZ PHE A 4 -13.868 -4.215 -1.328 1.00 0.00 C ATOM 0 H PHE A 4 -16.336 -0.316 -1.029 1.00 0.00 H new ATOM 0 HA PHE A 4 -15.270 1.208 1.262 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.981 -0.726 1.891 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -15.674 -1.177 1.855 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -12.456 -1.417 0.017 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -16.520 -2.794 0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -11.899 -3.342 -1.446 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -15.937 -4.779 -1.109 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.607 -5.086 -1.911 1.00 0.00 H new ATOM 64 N ARG A 5 -14.296 0.989 -1.712 1.00 0.00 N ATOM 65 CA ARG A 5 -13.546 1.849 -2.612 1.00 0.00 C ATOM 66 C ARG A 5 -14.036 3.296 -2.439 1.00 0.00 C ATOM 67 O ARG A 5 -14.398 3.974 -3.395 1.00 0.00 O ATOM 68 CB ARG A 5 -13.634 1.314 -4.050 1.00 0.00 C ATOM 69 CG ARG A 5 -12.855 0.002 -4.259 1.00 0.00 C ATOM 70 CD ARG A 5 -11.398 0.027 -3.785 1.00 0.00 C ATOM 71 NE ARG A 5 -10.690 1.222 -4.267 1.00 0.00 N ATOM 72 CZ ARG A 5 -9.371 1.358 -4.454 1.00 0.00 C ATOM 73 NH1 ARG A 5 -8.498 0.398 -4.143 1.00 0.00 N ATOM 74 NH2 ARG A 5 -8.916 2.489 -4.988 1.00 0.00 N ATOM 0 H ARG A 5 -15.051 0.481 -2.173 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.483 1.847 -2.369 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.681 1.152 -4.307 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.251 2.070 -4.736 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.377 -0.799 -3.736 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.871 -0.247 -5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.369 0.002 -2.696 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.885 -0.867 -4.138 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.266 2.036 -4.482 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.828 -0.482 -3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.501 0.544 -4.302 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.568 3.230 -5.246 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.915 2.615 -5.140 1.00 0.00 H new ATOM 88 N ARG A 6 -14.074 3.748 -1.183 1.00 0.00 N ATOM 89 CA ARG A 6 -14.566 5.037 -0.739 1.00 0.00 C ATOM 90 C ARG A 6 -13.416 6.039 -0.680 1.00 0.00 C ATOM 91 O ARG A 6 -12.248 5.672 -0.591 1.00 0.00 O ATOM 92 CB ARG A 6 -15.173 4.872 0.658 1.00 0.00 C ATOM 93 CG ARG A 6 -16.375 3.925 0.729 1.00 0.00 C ATOM 94 CD ARG A 6 -17.727 4.488 0.290 1.00 0.00 C ATOM 95 NE ARG A 6 -18.019 4.263 -1.129 1.00 0.00 N ATOM 96 CZ ARG A 6 -19.184 4.584 -1.710 1.00 0.00 C ATOM 97 NH1 ARG A 6 -20.130 5.265 -1.055 1.00 0.00 N ATOM 98 NH2 ARG A 6 -19.419 4.208 -2.966 1.00 0.00 N ATOM 0 H ARG A 6 -13.738 3.180 -0.405 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.319 5.405 -1.435 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.400 4.506 1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.479 5.852 1.024 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -16.156 3.052 0.114 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -16.471 3.575 1.757 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -18.514 4.033 0.892 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.749 5.559 0.492 1.00 0.00 H new ATOM 0 HE ARG A 6 -17.294 3.838 -1.707 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -19.974 5.554 -0.089 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -21.007 5.496 -1.521 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -18.715 3.679 -3.480 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -20.303 4.449 -3.414 1.00 0.00 H new ATOM 112 N ASP A 7 -13.752 7.322 -0.670 1.00 0.00 N ATOM 113 CA ASP A 7 -12.795 8.409 -0.547 1.00 0.00 C ATOM 114 C ASP A 7 -12.235 8.598 0.868 1.00 0.00 C ATOM 115 O ASP A 7 -11.185 9.212 1.022 1.00 0.00 O ATOM 116 CB ASP A 7 -13.483 9.695 -0.993 1.00 0.00 C ATOM 117 CG ASP A 7 -14.622 10.144 -0.080 1.00 0.00 C ATOM 118 OD1 ASP A 7 -15.415 9.326 0.370 1.00 0.00 O ATOM 119 OD2 ASP A 7 -14.672 11.383 0.162 1.00 0.00 O ATOM 0 H ASP A 7 -14.718 7.641 -0.749 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.940 8.158 -1.174 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -12.740 10.491 -1.047 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.874 9.554 -2.001 1.00 0.00 H new ATOM 124 N SER A 8 -12.933 8.110 1.898 1.00 0.00 N ATOM 125 CA SER A 8 -12.651 8.444 3.291 1.00 0.00 C ATOM 126 C SER A 8 -11.339 7.884 3.863 1.00 0.00 C ATOM 127 O SER A 8 -11.054 8.149 5.028 1.00 0.00 O ATOM 128 CB SER A 8 -13.843 8.044 4.172 1.00 0.00 C ATOM 129 OG SER A 8 -15.002 8.753 3.804 1.00 0.00 O ATOM 0 H SER A 8 -13.716 7.466 1.784 1.00 0.00 H new ATOM 0 HA SER A 8 -12.504 9.524 3.301 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.023 6.973 4.082 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.609 8.241 5.218 1.00 0.00 H new ATOM 0 HG SER A 8 -15.748 8.480 4.378 1.00 0.00 H new ATOM 135 N GLY A 9 -10.528 7.140 3.098 1.00 0.00 N ATOM 136 CA GLY A 9 -9.255 6.614 3.552 1.00 0.00 C ATOM 137 C GLY A 9 -8.152 7.230 2.689 1.00 0.00 C ATOM 138 O GLY A 9 -8.143 8.436 2.476 1.00 0.00 O ATOM 0 H GLY A 9 -10.751 6.889 2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.096 6.856 4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.241 5.527 3.469 1.00 0.00 H new ATOM 142 N TYR A 10 -7.206 6.456 2.155 1.00 0.00 N ATOM 143 CA TYR A 10 -7.139 5.014 2.206 1.00 0.00 C ATOM 144 C TYR A 10 -5.765 4.497 1.804 1.00 0.00 C ATOM 145 O TYR A 10 -5.022 5.117 1.046 1.00 0.00 O ATOM 146 CB TYR A 10 -8.165 4.434 1.221 1.00 0.00 C ATOM 147 CG TYR A 10 -9.217 3.540 1.831 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.872 2.425 2.613 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.564 3.818 1.569 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.869 1.545 3.060 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.566 2.947 2.011 1.00 0.00 C ATOM 152 CZ TYR A 10 -11.222 1.785 2.735 1.00 0.00 C ATOM 153 OH TYR A 10 -12.197 0.929 3.143 1.00 0.00 O ATOM 0 H TYR A 10 -6.419 6.857 1.644 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.344 4.708 3.232 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.664 5.260 0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.631 3.869 0.458 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.839 2.245 2.870 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.831 4.710 1.022 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.601 0.683 3.653 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.602 3.164 1.798 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.068 1.252 2.830 1.00 0.00 H new ATOM 163 N GLU A 11 -5.539 3.255 2.215 1.00 0.00 N ATOM 164 CA GLU A 11 -4.931 2.259 1.379 1.00 0.00 C ATOM 165 C GLU A 11 -5.729 0.982 1.648 1.00 0.00 C ATOM 166 O GLU A 11 -5.556 0.330 2.679 1.00 0.00 O ATOM 167 CB GLU A 11 -3.454 2.141 1.732 1.00 0.00 C ATOM 168 CG GLU A 11 -2.721 1.308 0.683 1.00 0.00 C ATOM 169 CD GLU A 11 -1.385 0.792 1.183 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.655 1.546 1.857 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.108 -0.391 0.925 1.00 0.00 O ATOM 0 H GLU A 11 -5.779 2.920 3.148 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.957 2.494 0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.008 3.134 1.794 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.344 1.680 2.714 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.347 0.465 0.391 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.563 1.912 -0.211 1.00 0.00 H new ATOM 178 N VAL A 12 -6.646 0.675 0.722 1.00 0.00 N ATOM 179 CA VAL A 12 -7.606 -0.425 0.804 1.00 0.00 C ATOM 180 C VAL A 12 -6.891 -1.764 0.970 1.00 0.00 C ATOM 181 O VAL A 12 -7.455 -2.685 1.557 1.00 0.00 O ATOM 182 CB VAL A 12 -8.503 -0.419 -0.456 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.435 -1.638 -0.537 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.389 0.834 -0.489 1.00 0.00 C ATOM 0 H VAL A 12 -6.740 1.211 -0.140 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.235 -0.286 1.683 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.814 -0.441 -1.301 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.038 -1.575 -1.443 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.839 -2.551 -0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.090 -1.654 0.334 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.011 0.816 -1.384 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.026 0.853 0.395 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -8.760 1.724 -0.502 1.00 0.00 H new ATOM 194 N HIS A 13 -5.644 -1.853 0.495 1.00 0.00 N ATOM 195 CA HIS A 13 -4.849 -3.053 0.544 1.00 0.00 C ATOM 196 C HIS A 13 -4.642 -3.534 1.980 1.00 0.00 C ATOM 197 O HIS A 13 -4.729 -4.733 2.207 1.00 0.00 O ATOM 198 CB HIS A 13 -3.503 -2.806 -0.146 1.00 0.00 C ATOM 199 CG HIS A 13 -2.571 -3.978 -0.016 1.00 0.00 C ATOM 200 ND1 HIS A 13 -2.754 -5.224 -0.565 1.00 0.00 N ATOM 201 CD2 HIS A 13 -1.452 -4.045 0.766 1.00 0.00 C ATOM 202 CE1 HIS A 13 -1.767 -6.018 -0.130 1.00 0.00 C ATOM 203 NE2 HIS A 13 -0.944 -5.342 0.683 1.00 0.00 N ATOM 0 H HIS A 13 -5.162 -1.067 0.059 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.385 -3.842 0.016 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.672 -2.595 -1.202 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.033 -1.922 0.285 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -1.034 -3.236 1.347 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.651 -7.058 -0.397 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -0.112 -5.704 1.149 1.00 0.00 H new ATOM 211 N HIS A 14 -4.407 -2.648 2.956 1.00 0.00 N ATOM 212 CA HIS A 14 -4.208 -3.103 4.329 1.00 0.00 C ATOM 213 C HIS A 14 -5.529 -3.381 5.041 1.00 0.00 C ATOM 214 O HIS A 14 -5.612 -4.360 5.778 1.00 0.00 O ATOM 215 CB HIS A 14 -3.334 -2.126 5.106 1.00 0.00 C ATOM 216 CG HIS A 14 -1.937 -2.100 4.554 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.996 -3.100 4.626 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.402 -1.098 3.808 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.083 -2.696 3.937 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.117 -1.481 3.409 1.00 0.00 N ATOM 0 H HIS A 14 -4.352 -1.638 2.823 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.679 -4.055 4.284 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.767 -1.127 5.058 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.308 -2.412 6.158 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.099 -3.989 5.115 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.887 -0.164 3.564 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.989 -3.272 3.824 1.00 0.00 H new ATOM 228 N GLN A 15 -6.567 -2.571 4.803 1.00 0.00 N ATOM 229 CA GLN A 15 -7.839 -2.727 5.493 1.00 0.00 C ATOM 230 C GLN A 15 -8.600 -3.972 5.065 1.00 0.00 C ATOM 231 O GLN A 15 -9.271 -4.587 5.886 1.00 0.00 O ATOM 232 CB GLN A 15 -8.729 -1.508 5.248 1.00 0.00 C ATOM 233 CG GLN A 15 -8.172 -0.217 5.851 1.00 0.00 C ATOM 234 CD GLN A 15 -7.785 -0.427 7.307 1.00 0.00 C ATOM 235 OE1 GLN A 15 -6.630 -0.705 7.591 1.00 0.00 O ATOM 236 NE2 GLN A 15 -8.740 -0.374 8.229 1.00 0.00 N ATOM 0 H GLN A 15 -6.544 -1.801 4.135 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.598 -2.826 6.551 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.859 -1.372 4.174 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.717 -1.699 5.667 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.302 0.110 5.282 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.917 0.575 5.778 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -9.696 -0.139 7.961 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.518 -0.568 9.205 1.00 0.00 H new ATOM 245 N LYS A 16 -8.507 -4.340 3.791 1.00 0.00 N ATOM 246 CA LYS A 16 -9.205 -5.493 3.250 1.00 0.00 C ATOM 247 C LYS A 16 -8.281 -6.712 3.157 1.00 0.00 C ATOM 248 O LYS A 16 -8.696 -7.748 2.654 1.00 0.00 O ATOM 249 CB LYS A 16 -9.877 -5.089 1.929 1.00 0.00 C ATOM 250 CG LYS A 16 -10.841 -3.899 2.100 1.00 0.00 C ATOM 251 CD LYS A 16 -11.882 -4.112 3.206 1.00 0.00 C ATOM 252 CE LYS A 16 -12.938 -3.018 3.144 1.00 0.00 C ATOM 253 NZ LYS A 16 -13.892 -3.138 4.253 1.00 0.00 N ATOM 0 H LYS A 16 -7.941 -3.842 3.104 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.999 -5.814 3.924 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.110 -4.830 1.199 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.424 -5.942 1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.263 -3.002 2.323 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.356 -3.720 1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.352 -5.089 3.092 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.395 -4.104 4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.456 -2.041 3.180 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.471 -3.076 2.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.600 -2.379 4.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.368 -4.061 4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.385 -3.058 5.157 1.00 0.00 H new HETATM 267 N NH2 A 17 -7.048 -6.628 3.663 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 9.264 3.239 -7.053 1.00 0.00 C HETATM 272 O ACE B 0 9.629 2.718 -8.103 1.00 0.00 O HETATM 273 CH3 ACE B 0 8.029 2.707 -6.358 1.00 0.00 C HETATM 0 H1 ACE B 0 8.295 2.358 -5.360 1.00 0.00 H new HETATM 0 H2 ACE B 0 7.286 3.501 -6.278 1.00 0.00 H new HETATM 0 H3 ACE B 0 7.615 1.879 -6.934 1.00 0.00 H new ATOM 277 N ASP B 1 9.891 4.268 -6.472 1.00 0.00 N ATOM 278 CA ASP B 1 11.076 4.909 -7.030 1.00 0.00 C ATOM 279 C ASP B 1 12.257 3.952 -7.041 1.00 0.00 C ATOM 280 O ASP B 1 12.384 3.115 -6.151 1.00 0.00 O ATOM 281 CB ASP B 1 11.440 6.150 -6.211 1.00 0.00 C ATOM 282 CG ASP B 1 10.256 7.097 -6.176 1.00 0.00 C ATOM 283 OD1 ASP B 1 9.903 7.608 -7.165 1.00 0.00 O ATOM 284 OD2 ASP B 1 9.688 7.221 -4.991 1.00 0.00 O ATOM 0 H ASP B 1 9.582 4.680 -5.591 1.00 0.00 H new ATOM 0 HA ASP B 1 10.848 5.200 -8.055 1.00 0.00 H new ATOM 0 HB2 ASP B 1 11.719 5.861 -5.198 1.00 0.00 H new ATOM 0 HB3 ASP B 1 12.305 6.648 -6.650 1.00 0.00 H new ATOM 289 N ALA B 2 13.122 4.109 -8.047 1.00 0.00 N ATOM 290 CA ALA B 2 14.221 3.200 -8.320 1.00 0.00 C ATOM 291 C ALA B 2 15.147 3.065 -7.117 1.00 0.00 C ATOM 292 O ALA B 2 15.460 1.946 -6.735 1.00 0.00 O ATOM 293 CB ALA B 2 14.970 3.691 -9.559 1.00 0.00 C ATOM 0 H ALA B 2 13.071 4.889 -8.703 1.00 0.00 H new ATOM 0 HA ALA B 2 13.825 2.203 -8.514 1.00 0.00 H new ATOM 0 HB1 ALA B 2 15.798 3.016 -9.775 1.00 0.00 H new ATOM 0 HB2 ALA B 2 14.290 3.714 -10.410 1.00 0.00 H new ATOM 0 HB3 ALA B 2 15.357 4.694 -9.377 1.00 0.00 H new ATOM 299 N GLU B 3 15.490 4.189 -6.479 1.00 0.00 N ATOM 300 CA GLU B 3 16.319 4.286 -5.283 1.00 0.00 C ATOM 301 C GLU B 3 15.797 3.488 -4.080 1.00 0.00 C ATOM 302 O GLU B 3 16.571 3.217 -3.172 1.00 0.00 O ATOM 303 CB GLU B 3 16.464 5.773 -4.935 1.00 0.00 C ATOM 304 CG GLU B 3 15.130 6.406 -4.523 1.00 0.00 C ATOM 305 CD GLU B 3 15.206 7.923 -4.564 1.00 0.00 C ATOM 306 OE1 GLU B 3 15.609 8.514 -3.557 1.00 0.00 O ATOM 307 OE2 GLU B 3 14.860 8.484 -5.632 1.00 0.00 O ATOM 0 H GLU B 3 15.177 5.103 -6.805 1.00 0.00 H new ATOM 0 HA GLU B 3 17.284 3.832 -5.509 1.00 0.00 H new ATOM 0 HB2 GLU B 3 17.183 5.886 -4.124 1.00 0.00 H new ATOM 0 HB3 GLU B 3 16.867 6.308 -5.795 1.00 0.00 H new ATOM 0 HG2 GLU B 3 14.339 6.061 -5.189 1.00 0.00 H new ATOM 0 HG3 GLU B 3 14.865 6.080 -3.517 1.00 0.00 H new ATOM 314 N PHE B 4 14.518 3.098 -4.064 1.00 0.00 N ATOM 315 CA PHE B 4 13.930 2.244 -3.035 1.00 0.00 C ATOM 316 C PHE B 4 13.494 0.874 -3.550 1.00 0.00 C ATOM 317 O PHE B 4 13.269 -0.006 -2.725 1.00 0.00 O ATOM 318 CB PHE B 4 12.724 2.957 -2.449 1.00 0.00 C ATOM 319 CG PHE B 4 13.049 4.272 -1.789 1.00 0.00 C ATOM 320 CD1 PHE B 4 13.909 4.326 -0.678 1.00 0.00 C ATOM 321 CD2 PHE B 4 12.519 5.452 -2.323 1.00 0.00 C ATOM 322 CE1 PHE B 4 14.197 5.563 -0.079 1.00 0.00 C ATOM 323 CE2 PHE B 4 12.850 6.690 -1.760 1.00 0.00 C ATOM 324 CZ PHE B 4 13.665 6.746 -0.619 1.00 0.00 C ATOM 0 H PHE B 4 13.851 3.375 -4.784 1.00 0.00 H new ATOM 0 HA PHE B 4 14.702 2.065 -2.287 1.00 0.00 H new ATOM 0 HB2 PHE B 4 11.997 3.131 -3.242 1.00 0.00 H new ATOM 0 HB3 PHE B 4 12.248 2.303 -1.718 1.00 0.00 H new ATOM 0 HD1 PHE B 4 14.347 3.419 -0.287 1.00 0.00 H new ATOM 0 HD2 PHE B 4 11.853 5.407 -3.172 1.00 0.00 H new ATOM 0 HE1 PHE B 4 14.827 5.605 0.797 1.00 0.00 H new ATOM 0 HE2 PHE B 4 12.478 7.602 -2.204 1.00 0.00 H new ATOM 0 HZ PHE B 4 13.883 7.697 -0.157 1.00 0.00 H new ATOM 334 N ARG B 5 13.412 0.666 -4.872 1.00 0.00 N ATOM 335 CA ARG B 5 13.259 -0.645 -5.495 1.00 0.00 C ATOM 336 C ARG B 5 14.628 -1.343 -5.528 1.00 0.00 C ATOM 337 O ARG B 5 15.134 -1.707 -6.587 1.00 0.00 O ATOM 338 CB ARG B 5 12.643 -0.498 -6.899 1.00 0.00 C ATOM 339 CG ARG B 5 11.184 -0.013 -6.940 1.00 0.00 C ATOM 340 CD ARG B 5 10.183 -0.846 -6.133 1.00 0.00 C ATOM 341 NE ARG B 5 10.207 -2.272 -6.469 1.00 0.00 N ATOM 342 CZ ARG B 5 9.144 -3.081 -6.569 1.00 0.00 C ATOM 343 NH1 ARG B 5 7.897 -2.625 -6.673 1.00 0.00 N ATOM 344 NH2 ARG B 5 9.332 -4.397 -6.552 1.00 0.00 N ATOM 0 H ARG B 5 13.452 1.428 -5.549 1.00 0.00 H new ATOM 0 HA ARG B 5 12.575 -1.264 -4.914 1.00 0.00 H new ATOM 0 HB2 ARG B 5 13.254 0.199 -7.473 1.00 0.00 H new ATOM 0 HB3 ARG B 5 12.700 -1.463 -7.404 1.00 0.00 H new ATOM 0 HG2 ARG B 5 11.152 1.014 -6.575 1.00 0.00 H new ATOM 0 HG3 ARG B 5 10.857 0.008 -7.979 1.00 0.00 H new ATOM 0 HD2 ARG B 5 10.396 -0.727 -5.071 1.00 0.00 H new ATOM 0 HD3 ARG B 5 9.179 -0.457 -6.302 1.00 0.00 H new ATOM 0 HE ARG B 5 11.121 -2.689 -6.644 1.00 0.00 H new ATOM 0 HH11 ARG B 5 7.720 -1.620 -6.679 1.00 0.00 H new ATOM 0 HH12 ARG B 5 7.119 -3.280 -6.747 1.00 0.00 H new ATOM 0 HH21 ARG B 5 10.275 -4.776 -6.464 1.00 0.00 H new ATOM 0 HH22 ARG B 5 8.534 -5.027 -6.627 1.00 0.00 H new ATOM 358 N ARG B 6 15.252 -1.478 -4.351 1.00 0.00 N ATOM 359 CA ARG B 6 16.621 -1.939 -4.169 1.00 0.00 C ATOM 360 C ARG B 6 16.738 -3.443 -3.964 1.00 0.00 C ATOM 361 O ARG B 6 17.857 -3.946 -3.963 1.00 0.00 O ATOM 362 CB ARG B 6 17.215 -1.228 -2.943 1.00 0.00 C ATOM 363 CG ARG B 6 17.309 0.288 -3.117 1.00 0.00 C ATOM 364 CD ARG B 6 18.341 0.710 -4.175 1.00 0.00 C ATOM 365 NE ARG B 6 17.757 0.752 -5.521 1.00 0.00 N ATOM 366 CZ ARG B 6 18.288 0.287 -6.664 1.00 0.00 C ATOM 367 NH1 ARG B 6 19.493 -0.278 -6.719 1.00 0.00 N ATOM 368 NH2 ARG B 6 17.588 0.390 -7.793 1.00 0.00 N ATOM 0 H ARG B 6 14.792 -1.258 -3.468 1.00 0.00 H new ATOM 0 HA ARG B 6 17.162 -1.702 -5.085 1.00 0.00 H new ATOM 0 HB2 ARG B 6 16.602 -1.450 -2.069 1.00 0.00 H new ATOM 0 HB3 ARG B 6 18.210 -1.628 -2.745 1.00 0.00 H new ATOM 0 HG2 ARG B 6 16.330 0.677 -3.397 1.00 0.00 H new ATOM 0 HG3 ARG B 6 17.571 0.742 -2.161 1.00 0.00 H new ATOM 0 HD2 ARG B 6 18.740 1.692 -3.921 1.00 0.00 H new ATOM 0 HD3 ARG B 6 19.179 0.013 -4.164 1.00 0.00 H new ATOM 0 HE ARG B 6 16.837 1.187 -5.598 1.00 0.00 H new ATOM 0 HH11 ARG B 6 20.052 -0.371 -5.871 1.00 0.00 H new ATOM 0 HH12 ARG B 6 19.857 -0.617 -7.609 1.00 0.00 H new ATOM 0 HH21 ARG B 6 16.662 0.817 -7.782 1.00 0.00 H new ATOM 0 HH22 ARG B 6 17.978 0.041 -8.669 1.00 0.00 H new ATOM 382 N ASP B 7 15.622 -4.149 -3.742 1.00 0.00 N ATOM 383 CA ASP B 7 15.617 -5.481 -3.153 1.00 0.00 C ATOM 384 C ASP B 7 14.214 -6.082 -3.187 1.00 0.00 C ATOM 385 O ASP B 7 13.238 -5.359 -3.369 1.00 0.00 O ATOM 386 CB ASP B 7 16.122 -5.362 -1.710 1.00 0.00 C ATOM 387 CG ASP B 7 16.291 -6.687 -0.992 1.00 0.00 C ATOM 388 OD1 ASP B 7 16.837 -7.628 -1.619 1.00 0.00 O ATOM 389 OD2 ASP B 7 15.894 -6.758 0.169 1.00 0.00 O ATOM 0 H ASP B 7 14.691 -3.802 -3.971 1.00 0.00 H new ATOM 0 HA ASP B 7 16.267 -6.145 -3.723 1.00 0.00 H new ATOM 0 HB2 ASP B 7 17.080 -4.841 -1.715 1.00 0.00 H new ATOM 0 HB3 ASP B 7 15.426 -4.743 -1.145 1.00 0.00 H new ATOM 394 N SER B 8 14.104 -7.399 -2.975 1.00 0.00 N ATOM 395 CA SER B 8 12.825 -8.089 -2.974 1.00 0.00 C ATOM 396 C SER B 8 11.902 -7.474 -1.927 1.00 0.00 C ATOM 397 O SER B 8 12.307 -7.311 -0.779 1.00 0.00 O ATOM 398 CB SER B 8 12.982 -9.577 -2.666 1.00 0.00 C ATOM 399 OG SER B 8 13.759 -10.242 -3.627 1.00 0.00 O ATOM 0 H SER B 8 14.903 -8.009 -2.800 1.00 0.00 H new ATOM 0 HA SER B 8 12.400 -7.981 -3.972 1.00 0.00 H new ATOM 0 HB2 SER B 8 13.442 -9.696 -1.685 1.00 0.00 H new ATOM 0 HB3 SER B 8 11.997 -10.041 -2.615 1.00 0.00 H new ATOM 0 HG SER B 8 13.834 -11.190 -3.388 1.00 0.00 H new ATOM 405 N GLY B 9 10.673 -7.145 -2.327 1.00 0.00 N ATOM 406 CA GLY B 9 9.642 -6.577 -1.490 1.00 0.00 C ATOM 407 C GLY B 9 8.326 -6.694 -2.262 1.00 0.00 C ATOM 408 O GLY B 9 7.974 -7.776 -2.721 1.00 0.00 O ATOM 0 H GLY B 9 10.366 -7.278 -3.290 1.00 0.00 H new ATOM 0 HA2 GLY B 9 9.580 -7.108 -0.540 1.00 0.00 H new ATOM 0 HA3 GLY B 9 9.863 -5.535 -1.259 1.00 0.00 H new ATOM 412 N TYR B 10 7.565 -5.624 -2.462 1.00 0.00 N ATOM 413 CA TYR B 10 7.727 -4.296 -1.912 1.00 0.00 C ATOM 414 C TYR B 10 6.381 -3.583 -1.928 1.00 0.00 C ATOM 415 O TYR B 10 5.483 -3.924 -2.694 1.00 0.00 O ATOM 416 CB TYR B 10 8.743 -3.503 -2.753 1.00 0.00 C ATOM 417 CG TYR B 10 9.909 -2.939 -1.973 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.711 -2.252 -0.761 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.206 -3.092 -2.481 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.806 -1.752 -0.043 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.308 -2.601 -1.770 1.00 0.00 C ATOM 422 CZ TYR B 10 12.113 -1.925 -0.546 1.00 0.00 C ATOM 423 OH TYR B 10 13.183 -1.458 0.153 1.00 0.00 O ATOM 0 H TYR B 10 6.747 -5.676 -3.069 1.00 0.00 H new ATOM 0 HA TYR B 10 8.094 -4.367 -0.888 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.130 -4.153 -3.538 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.223 -2.682 -3.246 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.710 -2.109 -0.382 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.357 -3.592 -3.427 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.650 -1.236 0.893 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.306 -2.739 -2.158 1.00 0.00 H new ATOM 0 HH TYR B 10 12.875 -0.842 0.850 1.00 0.00 H new ATOM 433 N GLU B 11 6.285 -2.520 -1.136 1.00 0.00 N ATOM 434 CA GLU B 11 5.298 -1.487 -1.319 1.00 0.00 C ATOM 435 C GLU B 11 5.978 -0.171 -0.946 1.00 0.00 C ATOM 436 O GLU B 11 5.721 0.388 0.119 1.00 0.00 O ATOM 437 CB GLU B 11 4.061 -1.806 -0.479 1.00 0.00 C ATOM 438 CG GLU B 11 2.891 -0.940 -0.945 1.00 0.00 C ATOM 439 CD GLU B 11 1.914 -0.620 0.171 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.521 -1.545 0.916 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.572 0.564 0.290 1.00 0.00 O ATOM 0 H GLU B 11 6.904 -2.359 -0.341 1.00 0.00 H new ATOM 0 HA GLU B 11 4.940 -1.415 -2.346 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.806 -2.862 -0.574 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.267 -1.621 0.575 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.277 -0.010 -1.361 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.362 -1.453 -1.748 1.00 0.00 H new ATOM 448 N VAL B 12 6.900 0.262 -1.820 1.00 0.00 N ATOM 449 CA VAL B 12 7.888 1.316 -1.613 1.00 0.00 C ATOM 450 C VAL B 12 7.301 2.636 -1.118 1.00 0.00 C ATOM 451 O VAL B 12 8.040 3.421 -0.535 1.00 0.00 O ATOM 452 CB VAL B 12 8.740 1.499 -2.891 1.00 0.00 C ATOM 453 CG1 VAL B 12 9.328 2.901 -3.088 1.00 0.00 C ATOM 454 CG2 VAL B 12 9.920 0.524 -2.858 1.00 0.00 C ATOM 0 H VAL B 12 6.974 -0.147 -2.751 1.00 0.00 H new ATOM 0 HA VAL B 12 8.534 0.987 -0.799 1.00 0.00 H new ATOM 0 HB VAL B 12 8.049 1.317 -3.714 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.908 2.926 -4.011 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.519 3.630 -3.147 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.976 3.146 -2.246 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.522 0.651 -3.758 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.533 0.725 -1.980 1.00 0.00 H new ATOM 0 HG23 VAL B 12 9.546 -0.499 -2.813 1.00 0.00 H new ATOM 464 N HIS B 13 5.999 2.884 -1.283 1.00 0.00 N ATOM 465 CA HIS B 13 5.383 4.066 -0.713 1.00 0.00 C ATOM 466 C HIS B 13 5.507 4.132 0.824 1.00 0.00 C ATOM 467 O HIS B 13 5.416 5.228 1.362 1.00 0.00 O ATOM 468 CB HIS B 13 3.926 4.156 -1.175 1.00 0.00 C ATOM 469 CG HIS B 13 3.790 4.531 -2.627 1.00 0.00 C ATOM 470 ND1 HIS B 13 4.020 5.775 -3.164 1.00 0.00 N ATOM 471 CD2 HIS B 13 3.394 3.720 -3.655 1.00 0.00 C ATOM 472 CE1 HIS B 13 3.758 5.712 -4.479 1.00 0.00 C ATOM 473 NE2 HIS B 13 3.368 4.477 -4.830 1.00 0.00 N ATOM 0 H HIS B 13 5.362 2.282 -1.804 1.00 0.00 H new ATOM 0 HA HIS B 13 5.927 4.936 -1.080 1.00 0.00 H new ATOM 0 HB2 HIS B 13 3.437 3.196 -1.006 1.00 0.00 H new ATOM 0 HB3 HIS B 13 3.402 4.892 -0.565 1.00 0.00 H new ATOM 0 HD2 HIS B 13 3.144 2.673 -3.573 1.00 0.00 H new ATOM 0 HE1 HIS B 13 3.849 6.543 -5.162 1.00 0.00 H new ATOM 0 HE2 HIS B 13 3.106 4.156 -5.762 1.00 0.00 H new ATOM 481 N HIS B 14 5.769 3.027 1.540 1.00 0.00 N ATOM 482 CA HIS B 14 6.083 3.054 2.974 1.00 0.00 C ATOM 483 C HIS B 14 7.585 3.172 3.254 1.00 0.00 C ATOM 484 O HIS B 14 7.967 3.737 4.273 1.00 0.00 O ATOM 485 CB HIS B 14 5.554 1.787 3.642 1.00 0.00 C ATOM 486 CG HIS B 14 4.060 1.700 3.632 1.00 0.00 C ATOM 487 ND1 HIS B 14 3.192 2.487 4.346 1.00 0.00 N ATOM 488 CD2 HIS B 14 3.310 0.822 2.906 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.948 2.104 4.032 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.963 1.089 3.158 1.00 0.00 N ATOM 0 H HIS B 14 5.769 2.089 1.139 1.00 0.00 H new ATOM 0 HA HIS B 14 5.600 3.941 3.384 1.00 0.00 H new ATOM 0 HB2 HIS B 14 5.966 0.916 3.133 1.00 0.00 H new ATOM 0 HB3 HIS B 14 5.907 1.752 4.672 1.00 0.00 H new ATOM 0 HD1 HIS B 14 3.448 3.229 4.998 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.692 0.054 2.250 1.00 0.00 H new ATOM 0 HE1 HIS B 14 1.051 2.554 4.431 1.00 0.00 H new ATOM 498 N GLN B 15 8.438 2.658 2.367 1.00 0.00 N ATOM 499 CA GLN B 15 9.882 2.753 2.466 1.00 0.00 C ATOM 500 C GLN B 15 10.345 4.196 2.254 1.00 0.00 C ATOM 501 O GLN B 15 11.199 4.664 2.992 1.00 0.00 O ATOM 502 CB GLN B 15 10.461 1.793 1.424 1.00 0.00 C ATOM 503 CG GLN B 15 11.940 1.932 1.085 1.00 0.00 C ATOM 504 CD GLN B 15 12.858 1.599 2.249 1.00 0.00 C ATOM 505 OE1 GLN B 15 13.217 0.445 2.438 1.00 0.00 O ATOM 506 NE2 GLN B 15 13.259 2.594 3.034 1.00 0.00 N ATOM 0 H GLN B 15 8.127 2.151 1.538 1.00 0.00 H new ATOM 0 HA GLN B 15 10.234 2.473 3.459 1.00 0.00 H new ATOM 0 HB2 GLN B 15 10.290 0.775 1.773 1.00 0.00 H new ATOM 0 HB3 GLN B 15 9.892 1.914 0.502 1.00 0.00 H new ATOM 0 HG2 GLN B 15 12.176 1.277 0.246 1.00 0.00 H new ATOM 0 HG3 GLN B 15 12.136 2.953 0.757 1.00 0.00 H new ATOM 0 HE21 GLN B 15 12.943 3.547 2.852 1.00 0.00 H new ATOM 0 HE22 GLN B 15 13.883 2.405 3.819 1.00 0.00 H new ATOM 515 N LYS B 16 9.767 4.876 1.260 1.00 0.00 N ATOM 516 CA LYS B 16 10.178 6.163 0.710 1.00 0.00 C ATOM 517 C LYS B 16 10.357 7.259 1.774 1.00 0.00 C ATOM 518 O LYS B 16 9.546 7.413 2.681 1.00 0.00 O ATOM 519 CB LYS B 16 9.130 6.556 -0.344 1.00 0.00 C ATOM 520 CG LYS B 16 9.440 7.874 -1.056 1.00 0.00 C ATOM 521 CD LYS B 16 8.273 8.286 -1.948 1.00 0.00 C ATOM 522 CE LYS B 16 8.482 9.684 -2.523 1.00 0.00 C ATOM 523 NZ LYS B 16 9.506 9.693 -3.569 1.00 0.00 N ATOM 0 H LYS B 16 8.940 4.512 0.787 1.00 0.00 H new ATOM 0 HA LYS B 16 11.167 6.063 0.263 1.00 0.00 H new ATOM 0 HB2 LYS B 16 9.057 5.761 -1.086 1.00 0.00 H new ATOM 0 HB3 LYS B 16 8.155 6.633 0.137 1.00 0.00 H new ATOM 0 HG2 LYS B 16 9.636 8.654 -0.321 1.00 0.00 H new ATOM 0 HG3 LYS B 16 10.344 7.766 -1.656 1.00 0.00 H new ATOM 0 HD2 LYS B 16 8.163 7.569 -2.761 1.00 0.00 H new ATOM 0 HD3 LYS B 16 7.347 8.261 -1.374 1.00 0.00 H new ATOM 0 HE2 LYS B 16 7.541 10.053 -2.932 1.00 0.00 H new ATOM 0 HE3 LYS B 16 8.772 10.366 -1.724 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 9.293 10.443 -4.257 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 10.437 9.870 -3.141 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 9.516 8.772 -4.053 1.00 0.00 H new HETATM 537 N NH2 B 17 11.410 8.066 1.643 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.629 -0.073 2.071 1.00 0.00 ZN