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 Single : A 8 SER OG : rot 180:sc= 0.0287 USER MOD Single : A 10 TYR OH : rot -127:sc= 0.517 USER MOD Single : A 13 HIS : no HD1:sc= -0.0554 X(o=-0.055,f=-0.055) USER MOD Single : A 15 GLN : amide:sc= -0.38 X(o=-0.38,f=-0.72) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= 0.572 (180deg=-0.311) 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= -0.0696 K(o=-0.07,f=-0.58) USER MOD Single : B 15 GLN : amide:sc= -0.115 K(o=-0.11,f=-1) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -16.707 -5.713 1.117 1.00 0.00 C HETATM 2 O ACE A 0 -17.344 -5.449 2.132 1.00 0.00 O HETATM 3 CH3 ACE A 0 -17.096 -6.922 0.284 1.00 0.00 C HETATM 0 H1 ACE A 0 -17.361 -6.600 -0.723 1.00 0.00 H new HETATM 0 H2 ACE A 0 -16.256 -7.615 0.234 1.00 0.00 H new HETATM 0 H3 ACE A 0 -17.951 -7.420 0.742 1.00 0.00 H new ATOM 7 N ASP A 1 -15.642 -5.018 0.701 1.00 0.00 N ATOM 8 CA ASP A 1 -14.939 -3.969 1.441 1.00 0.00 C ATOM 9 C ASP A 1 -15.457 -2.552 1.192 1.00 0.00 C ATOM 10 O ASP A 1 -14.903 -1.619 1.763 1.00 0.00 O ATOM 11 CB ASP A 1 -13.450 -4.032 1.059 1.00 0.00 C ATOM 12 CG ASP A 1 -12.717 -5.181 1.732 1.00 0.00 C ATOM 13 OD1 ASP A 1 -13.094 -5.559 2.845 1.00 0.00 O ATOM 14 OD2 ASP A 1 -11.733 -5.663 1.135 1.00 0.00 O ATOM 0 H ASP A 1 -15.225 -5.184 -0.215 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.111 -4.164 2.500 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.361 -4.134 -0.023 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.970 -3.092 1.331 1.00 0.00 H new ATOM 19 N ALA A 2 -16.487 -2.410 0.352 1.00 0.00 N ATOM 20 CA ALA A 2 -17.140 -1.181 -0.102 1.00 0.00 C ATOM 21 C ALA A 2 -17.166 -0.017 0.892 1.00 0.00 C ATOM 22 O ALA A 2 -16.822 1.100 0.523 1.00 0.00 O ATOM 23 CB ALA A 2 -18.576 -1.546 -0.469 1.00 0.00 C ATOM 0 H ALA A 2 -16.925 -3.231 -0.066 1.00 0.00 H new ATOM 0 HA ALA A 2 -16.546 -0.811 -0.937 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.101 -0.655 -0.814 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.570 -2.294 -1.262 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -19.084 -1.950 0.407 1.00 0.00 H new ATOM 29 N GLU A 3 -17.561 -0.269 2.140 1.00 0.00 N ATOM 30 CA GLU A 3 -17.673 0.735 3.193 1.00 0.00 C ATOM 31 C GLU A 3 -16.346 1.411 3.544 1.00 0.00 C ATOM 32 O GLU A 3 -16.368 2.508 4.079 1.00 0.00 O ATOM 33 CB GLU A 3 -18.315 0.080 4.412 1.00 0.00 C ATOM 34 CG GLU A 3 -17.378 -0.935 5.070 1.00 0.00 C ATOM 35 CD GLU A 3 -18.183 -1.937 5.862 1.00 0.00 C ATOM 36 OE1 GLU A 3 -18.889 -1.496 6.787 1.00 0.00 O ATOM 37 OE2 GLU A 3 -18.144 -3.122 5.514 1.00 0.00 O ATOM 0 H GLU A 3 -17.819 -1.205 2.453 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.301 1.546 2.825 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.586 0.848 5.137 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.238 -0.417 4.114 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.790 -1.448 4.309 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.674 -0.422 5.725 1.00 0.00 H new ATOM 44 N PHE A 4 -15.206 0.796 3.227 1.00 0.00 N ATOM 45 CA PHE A 4 -13.871 1.362 3.383 1.00 0.00 C ATOM 46 C PHE A 4 -13.270 1.864 2.081 1.00 0.00 C ATOM 47 O PHE A 4 -12.273 2.575 2.149 1.00 0.00 O ATOM 48 CB PHE A 4 -12.951 0.319 4.012 1.00 0.00 C ATOM 49 CG PHE A 4 -13.465 -0.147 5.350 1.00 0.00 C ATOM 50 CD1 PHE A 4 -13.491 0.748 6.432 1.00 0.00 C ATOM 51 CD2 PHE A 4 -13.991 -1.440 5.491 1.00 0.00 C ATOM 52 CE1 PHE A 4 -14.007 0.340 7.671 1.00 0.00 C ATOM 53 CE2 PHE A 4 -14.518 -1.843 6.728 1.00 0.00 C ATOM 54 CZ PHE A 4 -14.523 -0.958 7.819 1.00 0.00 C ATOM 0 H PHE A 4 -15.190 -0.147 2.839 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.968 2.233 4.031 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.858 -0.535 3.341 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.953 0.740 4.133 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.113 1.752 6.310 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -13.990 -2.121 4.653 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -14.008 1.022 8.509 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.922 -2.838 6.842 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.923 -1.275 8.771 1.00 0.00 H new ATOM 64 N ARG A 5 -13.871 1.555 0.923 1.00 0.00 N ATOM 65 CA ARG A 5 -13.453 2.033 -0.396 1.00 0.00 C ATOM 66 C ARG A 5 -13.757 3.531 -0.594 1.00 0.00 C ATOM 67 O ARG A 5 -13.965 3.980 -1.715 1.00 0.00 O ATOM 68 CB ARG A 5 -14.098 1.163 -1.484 1.00 0.00 C ATOM 69 CG ARG A 5 -13.766 -0.332 -1.356 1.00 0.00 C ATOM 70 CD ARG A 5 -12.274 -0.689 -1.283 1.00 0.00 C ATOM 71 NE ARG A 5 -11.502 -0.115 -2.389 1.00 0.00 N ATOM 72 CZ ARG A 5 -11.594 -0.438 -3.686 1.00 0.00 C ATOM 73 NH1 ARG A 5 -12.416 -1.391 -4.113 1.00 0.00 N ATOM 74 NH2 ARG A 5 -10.847 0.207 -4.577 1.00 0.00 N ATOM 0 H ARG A 5 -14.688 0.945 0.881 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.370 1.939 -0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.180 1.291 -1.445 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.770 1.517 -2.462 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.255 -0.717 -0.461 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.203 -0.854 -2.207 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.865 -0.334 -0.337 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.163 -1.773 -1.292 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.823 0.606 -2.146 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.998 -1.898 -3.447 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.465 -1.615 -5.107 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.209 0.942 -4.271 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.912 -0.033 -5.566 1.00 0.00 H new ATOM 88 N ARG A 6 -13.807 4.303 0.497 1.00 0.00 N ATOM 89 CA ARG A 6 -14.134 5.712 0.552 1.00 0.00 C ATOM 90 C ARG A 6 -12.933 6.591 0.201 1.00 0.00 C ATOM 91 O ARG A 6 -11.793 6.142 0.250 1.00 0.00 O ATOM 92 CB ARG A 6 -14.584 6.065 1.976 1.00 0.00 C ATOM 93 CG ARG A 6 -15.683 5.172 2.558 1.00 0.00 C ATOM 94 CD ARG A 6 -16.992 5.180 1.769 1.00 0.00 C ATOM 95 NE ARG A 6 -17.040 4.132 0.740 1.00 0.00 N ATOM 96 CZ ARG A 6 -17.422 4.290 -0.536 1.00 0.00 C ATOM 97 NH1 ARG A 6 -17.659 5.490 -1.067 1.00 0.00 N ATOM 98 NH2 ARG A 6 -17.591 3.211 -1.301 1.00 0.00 N ATOM 0 H ARG A 6 -13.605 3.924 1.422 1.00 0.00 H new ATOM 0 HA ARG A 6 -14.925 5.898 -0.175 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.717 6.020 2.634 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -14.936 7.096 1.982 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.312 4.149 2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.888 5.490 3.580 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.827 5.047 2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.121 6.154 1.296 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.755 3.194 1.023 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -17.551 6.330 -0.498 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -17.948 5.568 -2.042 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.430 2.281 -0.914 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -17.881 3.316 -2.273 1.00 0.00 H new ATOM 112 N ASP A 7 -13.184 7.880 -0.036 1.00 0.00 N ATOM 113 CA ASP A 7 -12.164 8.907 -0.192 1.00 0.00 C ATOM 114 C ASP A 7 -11.312 9.105 1.077 1.00 0.00 C ATOM 115 O ASP A 7 -10.202 9.623 0.983 1.00 0.00 O ATOM 116 CB ASP A 7 -12.894 10.202 -0.575 1.00 0.00 C ATOM 117 CG ASP A 7 -11.925 11.322 -0.915 1.00 0.00 C ATOM 118 OD1 ASP A 7 -10.924 11.048 -1.578 1.00 0.00 O ATOM 119 OD2 ASP A 7 -12.199 12.475 -0.513 1.00 0.00 O ATOM 0 H ASP A 7 -14.132 8.244 -0.127 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.457 8.605 -0.964 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.544 10.013 -1.429 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.535 10.515 0.250 1.00 0.00 H new ATOM 124 N SER A 8 -11.828 8.679 2.238 1.00 0.00 N ATOM 125 CA SER A 8 -11.374 8.990 3.589 1.00 0.00 C ATOM 126 C SER A 8 -9.916 8.659 3.900 1.00 0.00 C ATOM 127 O SER A 8 -9.351 9.300 4.776 1.00 0.00 O ATOM 128 CB SER A 8 -12.237 8.196 4.572 1.00 0.00 C ATOM 129 OG SER A 8 -13.605 8.312 4.256 1.00 0.00 O ATOM 0 H SER A 8 -12.638 8.059 2.251 1.00 0.00 H new ATOM 0 HA SER A 8 -11.465 10.072 3.680 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.944 7.146 4.552 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.063 8.556 5.586 1.00 0.00 H new ATOM 0 HG SER A 8 -14.134 7.794 4.898 1.00 0.00 H new ATOM 135 N GLY A 9 -9.311 7.668 3.240 1.00 0.00 N ATOM 136 CA GLY A 9 -7.956 7.224 3.510 1.00 0.00 C ATOM 137 C GLY A 9 -7.182 7.390 2.216 1.00 0.00 C ATOM 138 O GLY A 9 -7.017 8.521 1.784 1.00 0.00 O ATOM 0 H GLY A 9 -9.765 7.147 2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.507 7.814 4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.946 6.184 3.837 1.00 0.00 H new ATOM 142 N TYR A 10 -6.740 6.319 1.549 1.00 0.00 N ATOM 143 CA TYR A 10 -6.809 4.937 1.974 1.00 0.00 C ATOM 144 C TYR A 10 -5.950 4.055 1.083 1.00 0.00 C ATOM 145 O TYR A 10 -5.773 4.335 -0.099 1.00 0.00 O ATOM 146 CB TYR A 10 -8.246 4.424 1.852 1.00 0.00 C ATOM 147 CG TYR A 10 -8.831 3.836 3.110 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.107 2.909 3.883 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.131 4.204 3.489 1.00 0.00 C ATOM 150 CE1 TYR A 10 -8.689 2.333 5.016 1.00 0.00 C ATOM 151 CE2 TYR A 10 -10.725 3.624 4.616 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.008 2.675 5.375 1.00 0.00 C ATOM 153 OH TYR A 10 -10.584 2.102 6.461 1.00 0.00 O ATOM 0 H TYR A 10 -6.296 6.413 0.636 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.459 4.895 3.005 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.881 5.248 1.526 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.278 3.667 1.068 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.099 2.642 3.600 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.674 4.936 2.910 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.130 1.629 5.614 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.728 3.902 4.903 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.447 1.714 6.207 1.00 0.00 H new ATOM 163 N GLU A 11 -5.541 2.922 1.651 1.00 0.00 N ATOM 164 CA GLU A 11 -5.075 1.758 0.939 1.00 0.00 C ATOM 165 C GLU A 11 -5.634 0.528 1.670 1.00 0.00 C ATOM 166 O GLU A 11 -4.943 -0.111 2.467 1.00 0.00 O ATOM 167 CB GLU A 11 -3.559 1.813 0.909 1.00 0.00 C ATOM 168 CG GLU A 11 -2.979 0.802 -0.080 1.00 0.00 C ATOM 169 CD GLU A 11 -1.516 0.542 0.231 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.919 1.346 0.965 1.00 0.00 O ATOM 171 OE2 GLU A 11 -0.984 -0.489 -0.206 1.00 0.00 O ATOM 0 H GLU A 11 -5.529 2.796 2.663 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.415 1.711 -0.096 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.236 2.817 0.635 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.167 1.613 1.906 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.540 -0.131 -0.028 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.080 1.179 -1.098 1.00 0.00 H new ATOM 178 N VAL A 12 -6.924 0.255 1.440 1.00 0.00 N ATOM 179 CA VAL A 12 -7.781 -0.613 2.246 1.00 0.00 C ATOM 180 C VAL A 12 -7.211 -2.020 2.392 1.00 0.00 C ATOM 181 O VAL A 12 -7.478 -2.657 3.405 1.00 0.00 O ATOM 182 CB VAL A 12 -9.205 -0.659 1.650 1.00 0.00 C ATOM 183 CG1 VAL A 12 -10.123 -1.701 2.320 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.878 0.702 1.815 1.00 0.00 C ATOM 0 H VAL A 12 -7.421 0.656 0.645 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.826 -0.186 3.248 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.077 -0.935 0.603 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -11.106 -1.676 1.850 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.691 -2.695 2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.222 -1.470 3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.882 0.665 1.393 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.938 0.952 2.874 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.294 1.462 1.296 1.00 0.00 H new ATOM 194 N HIS A 13 -6.426 -2.498 1.421 1.00 0.00 N ATOM 195 CA HIS A 13 -5.920 -3.855 1.431 1.00 0.00 C ATOM 196 C HIS A 13 -4.883 -4.118 2.537 1.00 0.00 C ATOM 197 O HIS A 13 -4.610 -5.279 2.801 1.00 0.00 O ATOM 198 CB HIS A 13 -5.453 -4.251 0.024 1.00 0.00 C ATOM 199 CG HIS A 13 -5.110 -5.710 -0.131 1.00 0.00 C ATOM 200 ND1 HIS A 13 -3.874 -6.235 -0.429 1.00 0.00 N ATOM 201 CD2 HIS A 13 -5.970 -6.765 -0.007 1.00 0.00 C ATOM 202 CE1 HIS A 13 -3.988 -7.570 -0.473 1.00 0.00 C ATOM 203 NE2 HIS A 13 -5.249 -7.945 -0.223 1.00 0.00 N ATOM 0 H HIS A 13 -6.130 -1.950 0.613 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.742 -4.519 1.699 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.236 -3.997 -0.690 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.578 -3.655 -0.236 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.024 -6.699 0.219 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -3.175 -8.249 -0.681 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.611 -8.898 -0.196 1.00 0.00 H new ATOM 211 N HIS A 14 -4.360 -3.110 3.254 1.00 0.00 N ATOM 212 CA HIS A 14 -3.626 -3.359 4.502 1.00 0.00 C ATOM 213 C HIS A 14 -4.549 -3.466 5.717 1.00 0.00 C ATOM 214 O HIS A 14 -4.229 -4.180 6.662 1.00 0.00 O ATOM 215 CB HIS A 14 -2.613 -2.253 4.756 1.00 0.00 C ATOM 216 CG HIS A 14 -1.474 -2.264 3.781 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.653 -3.324 3.468 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.046 -1.191 3.059 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.242 -2.894 2.567 1.00 0.00 C ATOM 220 NE2 HIS A 14 0.049 -1.599 2.294 1.00 0.00 N ATOM 0 H HIS A 14 -4.431 -2.126 2.994 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.120 -4.316 4.373 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.117 -1.288 4.706 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.219 -2.354 5.767 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.715 -4.267 3.852 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.477 -0.201 3.075 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.012 -3.508 2.123 1.00 0.00 H new ATOM 228 N GLN A 15 -5.687 -2.773 5.713 1.00 0.00 N ATOM 229 CA GLN A 15 -6.653 -2.843 6.795 1.00 0.00 C ATOM 230 C GLN A 15 -7.511 -4.107 6.707 1.00 0.00 C ATOM 231 O GLN A 15 -7.903 -4.638 7.738 1.00 0.00 O ATOM 232 CB GLN A 15 -7.498 -1.561 6.795 1.00 0.00 C ATOM 233 CG GLN A 15 -6.727 -0.377 7.400 1.00 0.00 C ATOM 234 CD GLN A 15 -6.376 -0.605 8.871 1.00 0.00 C ATOM 235 OE1 GLN A 15 -5.301 -1.091 9.186 1.00 0.00 O ATOM 236 NE2 GLN A 15 -7.278 -0.298 9.793 1.00 0.00 N ATOM 0 H GLN A 15 -5.960 -2.147 4.955 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.125 -2.911 7.746 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.795 -1.320 5.774 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.414 -1.728 7.362 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.812 -0.213 6.831 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.326 0.529 7.308 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.172 0.108 9.517 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.078 -0.467 10.779 1.00 0.00 H new ATOM 245 N LYS A 16 -7.766 -4.620 5.502 1.00 0.00 N ATOM 246 CA LYS A 16 -8.591 -5.795 5.273 1.00 0.00 C ATOM 247 C LYS A 16 -7.981 -6.677 4.182 1.00 0.00 C ATOM 248 O LYS A 16 -7.371 -6.194 3.236 1.00 0.00 O ATOM 249 CB LYS A 16 -10.016 -5.353 4.904 1.00 0.00 C ATOM 250 CG LYS A 16 -10.756 -4.771 6.122 1.00 0.00 C ATOM 251 CD LYS A 16 -12.271 -4.633 5.932 1.00 0.00 C ATOM 252 CE LYS A 16 -13.052 -5.910 6.258 1.00 0.00 C ATOM 253 NZ LYS A 16 -12.820 -6.994 5.301 1.00 0.00 N ATOM 0 H LYS A 16 -7.394 -4.217 4.642 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.636 -6.390 6.185 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.973 -4.606 4.111 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.572 -6.204 4.511 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.566 -5.408 6.986 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.339 -3.790 6.351 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.635 -3.824 6.565 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -12.474 -4.347 4.900 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.776 -6.251 7.256 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -14.117 -5.679 6.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.579 -7.700 5.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.812 -6.609 4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.904 -7.444 5.502 1.00 0.00 H new HETATM 267 N NH2 A 17 -8.155 -7.990 4.297 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 12.639 5.696 -3.687 1.00 0.00 C HETATM 272 O ACE B 0 12.501 5.448 -4.873 1.00 0.00 O HETATM 273 CH3 ACE B 0 11.419 5.959 -2.829 1.00 0.00 C HETATM 0 H1 ACE B 0 11.374 5.224 -2.026 1.00 0.00 H new HETATM 0 H2 ACE B 0 11.484 6.960 -2.402 1.00 0.00 H new HETATM 0 H3 ACE B 0 10.520 5.883 -3.441 1.00 0.00 H new ATOM 277 N ASP B 1 13.830 5.752 -3.097 1.00 0.00 N ATOM 278 CA ASP B 1 15.115 5.620 -3.764 1.00 0.00 C ATOM 279 C ASP B 1 15.276 4.238 -4.406 1.00 0.00 C ATOM 280 O ASP B 1 14.691 3.268 -3.931 1.00 0.00 O ATOM 281 CB ASP B 1 16.205 5.916 -2.733 1.00 0.00 C ATOM 282 CG ASP B 1 17.504 6.408 -3.342 1.00 0.00 C ATOM 283 OD1 ASP B 1 17.727 6.219 -4.560 1.00 0.00 O ATOM 284 OD2 ASP B 1 18.281 6.989 -2.583 1.00 0.00 O ATOM 0 H ASP B 1 13.926 5.898 -2.092 1.00 0.00 H new ATOM 0 HA ASP B 1 15.191 6.331 -4.586 1.00 0.00 H new ATOM 0 HB2 ASP B 1 15.836 6.665 -2.032 1.00 0.00 H new ATOM 0 HB3 ASP B 1 16.403 5.012 -2.158 1.00 0.00 H new ATOM 289 N ALA B 2 16.068 4.165 -5.483 1.00 0.00 N ATOM 290 CA ALA B 2 16.245 2.985 -6.321 1.00 0.00 C ATOM 291 C ALA B 2 16.722 1.768 -5.528 1.00 0.00 C ATOM 292 O ALA B 2 16.208 0.677 -5.741 1.00 0.00 O ATOM 293 CB ALA B 2 17.225 3.318 -7.449 1.00 0.00 C ATOM 0 H ALA B 2 16.622 4.960 -5.802 1.00 0.00 H new ATOM 0 HA ALA B 2 15.275 2.715 -6.738 1.00 0.00 H new ATOM 0 HB1 ALA B 2 17.364 2.441 -8.081 1.00 0.00 H new ATOM 0 HB2 ALA B 2 16.826 4.137 -8.047 1.00 0.00 H new ATOM 0 HB3 ALA B 2 18.184 3.613 -7.023 1.00 0.00 H new ATOM 299 N GLU B 3 17.639 1.971 -4.578 1.00 0.00 N ATOM 300 CA GLU B 3 18.148 0.984 -3.628 1.00 0.00 C ATOM 301 C GLU B 3 17.096 0.378 -2.701 1.00 0.00 C ATOM 302 O GLU B 3 17.377 -0.654 -2.099 1.00 0.00 O ATOM 303 CB GLU B 3 19.252 1.643 -2.802 1.00 0.00 C ATOM 304 CG GLU B 3 18.771 2.869 -2.016 1.00 0.00 C ATOM 305 CD GLU B 3 19.954 3.683 -1.535 1.00 0.00 C ATOM 306 OE1 GLU B 3 20.749 4.124 -2.395 1.00 0.00 O ATOM 307 OE2 GLU B 3 20.083 3.878 -0.327 1.00 0.00 O ATOM 0 H GLU B 3 18.071 2.886 -4.446 1.00 0.00 H new ATOM 0 HA GLU B 3 18.520 0.145 -4.216 1.00 0.00 H new ATOM 0 HB2 GLU B 3 19.661 0.911 -2.106 1.00 0.00 H new ATOM 0 HB3 GLU B 3 20.064 1.941 -3.465 1.00 0.00 H new ATOM 0 HG2 GLU B 3 18.130 3.485 -2.646 1.00 0.00 H new ATOM 0 HG3 GLU B 3 18.170 2.550 -1.164 1.00 0.00 H new ATOM 314 N PHE B 4 15.908 0.981 -2.593 1.00 0.00 N ATOM 315 CA PHE B 4 14.752 0.387 -1.930 1.00 0.00 C ATOM 316 C PHE B 4 13.728 -0.137 -2.919 1.00 0.00 C ATOM 317 O PHE B 4 12.981 -1.037 -2.546 1.00 0.00 O ATOM 318 CB PHE B 4 14.089 1.409 -1.010 1.00 0.00 C ATOM 319 CG PHE B 4 15.067 2.045 -0.058 1.00 0.00 C ATOM 320 CD1 PHE B 4 15.819 1.237 0.810 1.00 0.00 C ATOM 321 CD2 PHE B 4 15.279 3.431 -0.100 1.00 0.00 C ATOM 322 CE1 PHE B 4 16.785 1.822 1.645 1.00 0.00 C ATOM 323 CE2 PHE B 4 16.244 4.017 0.736 1.00 0.00 C ATOM 324 CZ PHE B 4 16.996 3.213 1.611 1.00 0.00 C ATOM 0 H PHE B 4 15.724 1.910 -2.971 1.00 0.00 H new ATOM 0 HA PHE B 4 15.119 -0.458 -1.348 1.00 0.00 H new ATOM 0 HB2 PHE B 4 13.617 2.184 -1.613 1.00 0.00 H new ATOM 0 HB3 PHE B 4 13.297 0.922 -0.441 1.00 0.00 H new ATOM 0 HD1 PHE B 4 15.655 0.170 0.835 1.00 0.00 H new ATOM 0 HD2 PHE B 4 14.701 4.046 -0.774 1.00 0.00 H new ATOM 0 HE1 PHE B 4 17.366 1.204 2.313 1.00 0.00 H new ATOM 0 HE2 PHE B 4 16.408 5.084 0.707 1.00 0.00 H new ATOM 0 HZ PHE B 4 17.735 3.663 2.257 1.00 0.00 H new ATOM 334 N ARG B 5 13.699 0.380 -4.157 1.00 0.00 N ATOM 335 CA ARG B 5 12.879 -0.126 -5.251 1.00 0.00 C ATOM 336 C ARG B 5 13.452 -1.448 -5.789 1.00 0.00 C ATOM 337 O ARG B 5 13.632 -1.610 -6.992 1.00 0.00 O ATOM 338 CB ARG B 5 12.738 0.939 -6.355 1.00 0.00 C ATOM 339 CG ARG B 5 12.030 2.242 -5.948 1.00 0.00 C ATOM 340 CD ARG B 5 10.689 2.060 -5.233 1.00 0.00 C ATOM 341 NE ARG B 5 9.701 1.340 -6.047 1.00 0.00 N ATOM 342 CZ ARG B 5 8.577 1.844 -6.568 1.00 0.00 C ATOM 343 NH1 ARG B 5 8.352 3.153 -6.634 1.00 0.00 N ATOM 344 NH2 ARG B 5 7.637 1.015 -7.019 1.00 0.00 N ATOM 0 H ARG B 5 14.265 1.185 -4.425 1.00 0.00 H new ATOM 0 HA ARG B 5 11.878 -0.338 -4.876 1.00 0.00 H new ATOM 0 HB2 ARG B 5 13.734 1.189 -6.721 1.00 0.00 H new ATOM 0 HB3 ARG B 5 12.193 0.498 -7.190 1.00 0.00 H new ATOM 0 HG2 ARG B 5 12.696 2.810 -5.298 1.00 0.00 H new ATOM 0 HG3 ARG B 5 11.868 2.843 -6.843 1.00 0.00 H new ATOM 0 HD2 ARG B 5 10.850 1.517 -4.302 1.00 0.00 H new ATOM 0 HD3 ARG B 5 10.289 3.038 -4.966 1.00 0.00 H new ATOM 0 HE ARG B 5 9.891 0.356 -6.234 1.00 0.00 H new ATOM 0 HH11 ARG B 5 9.049 3.809 -6.280 1.00 0.00 H new ATOM 0 HH12 ARG B 5 7.483 3.501 -7.038 1.00 0.00 H new ATOM 0 HH21 ARG B 5 7.778 0.006 -6.965 1.00 0.00 H new ATOM 0 HH22 ARG B 5 6.776 1.389 -7.418 1.00 0.00 H new ATOM 358 N ARG B 6 13.760 -2.369 -4.871 1.00 0.00 N ATOM 359 CA ARG B 6 14.303 -3.698 -5.055 1.00 0.00 C ATOM 360 C ARG B 6 13.173 -4.719 -5.149 1.00 0.00 C ATOM 361 O ARG B 6 12.059 -4.480 -4.682 1.00 0.00 O ATOM 362 CB ARG B 6 15.183 -4.040 -3.843 1.00 0.00 C ATOM 363 CG ARG B 6 16.347 -3.076 -3.601 1.00 0.00 C ATOM 364 CD ARG B 6 17.400 -3.027 -4.714 1.00 0.00 C ATOM 365 NE ARG B 6 17.038 -2.065 -5.762 1.00 0.00 N ATOM 366 CZ ARG B 6 17.238 -2.177 -7.083 1.00 0.00 C ATOM 367 NH1 ARG B 6 17.850 -3.224 -7.633 1.00 0.00 N ATOM 368 NH2 ARG B 6 16.824 -1.205 -7.892 1.00 0.00 N ATOM 0 H ARG B 6 13.616 -2.171 -3.881 1.00 0.00 H new ATOM 0 HA ARG B 6 14.887 -3.726 -5.975 1.00 0.00 H new ATOM 0 HB2 ARG B 6 14.556 -4.061 -2.951 1.00 0.00 H new ATOM 0 HB3 ARG B 6 15.584 -5.045 -3.975 1.00 0.00 H new ATOM 0 HG2 ARG B 6 15.943 -2.073 -3.461 1.00 0.00 H new ATOM 0 HG3 ARG B 6 16.840 -3.354 -2.669 1.00 0.00 H new ATOM 0 HD2 ARG B 6 18.366 -2.756 -4.289 1.00 0.00 H new ATOM 0 HD3 ARG B 6 17.512 -4.018 -5.153 1.00 0.00 H new ATOM 0 HE ARG B 6 16.580 -1.210 -5.448 1.00 0.00 H new ATOM 0 HH11 ARG B 6 18.189 -3.984 -7.043 1.00 0.00 H new ATOM 0 HH12 ARG B 6 17.980 -3.266 -8.644 1.00 0.00 H new ATOM 0 HH21 ARG B 6 16.359 -0.383 -7.506 1.00 0.00 H new ATOM 0 HH22 ARG B 6 16.972 -1.281 -8.898 1.00 0.00 H new ATOM 382 N ASP B 7 13.493 -5.890 -5.698 1.00 0.00 N ATOM 383 CA ASP B 7 12.563 -6.993 -5.840 1.00 0.00 C ATOM 384 C ASP B 7 12.206 -7.663 -4.501 1.00 0.00 C ATOM 385 O ASP B 7 11.142 -8.257 -4.403 1.00 0.00 O ATOM 386 CB ASP B 7 13.165 -8.001 -6.817 1.00 0.00 C ATOM 387 CG ASP B 7 12.122 -9.040 -7.173 1.00 0.00 C ATOM 388 OD1 ASP B 7 11.116 -8.665 -7.814 1.00 0.00 O ATOM 389 OD2 ASP B 7 12.303 -10.194 -6.775 1.00 0.00 O ATOM 0 H ASP B 7 14.424 -6.095 -6.061 1.00 0.00 H new ATOM 0 HA ASP B 7 11.621 -6.601 -6.225 1.00 0.00 H new ATOM 0 HB2 ASP B 7 13.509 -7.491 -7.717 1.00 0.00 H new ATOM 0 HB3 ASP B 7 14.036 -8.482 -6.371 1.00 0.00 H new ATOM 394 N SER B 8 13.054 -7.556 -3.470 1.00 0.00 N ATOM 395 CA SER B 8 12.876 -8.148 -2.144 1.00 0.00 C ATOM 396 C SER B 8 11.613 -7.719 -1.390 1.00 0.00 C ATOM 397 O SER B 8 11.303 -8.329 -0.370 1.00 0.00 O ATOM 398 CB SER B 8 14.065 -7.749 -1.272 1.00 0.00 C ATOM 399 OG SER B 8 15.252 -8.361 -1.715 1.00 0.00 O ATOM 0 H SER B 8 13.924 -7.028 -3.545 1.00 0.00 H new ATOM 0 HA SER B 8 12.790 -9.220 -2.322 1.00 0.00 H new ATOM 0 HB2 SER B 8 14.184 -6.666 -1.289 1.00 0.00 H new ATOM 0 HB3 SER B 8 13.871 -8.032 -0.237 1.00 0.00 H new ATOM 0 HG SER B 8 15.996 -8.086 -1.140 1.00 0.00 H new ATOM 405 N GLY B 9 10.904 -6.683 -1.846 1.00 0.00 N ATOM 406 CA GLY B 9 9.606 -6.300 -1.336 1.00 0.00 C ATOM 407 C GLY B 9 8.692 -6.193 -2.555 1.00 0.00 C ATOM 408 O GLY B 9 8.587 -7.145 -3.323 1.00 0.00 O ATOM 0 H GLY B 9 11.234 -6.079 -2.599 1.00 0.00 H new ATOM 0 HA2 GLY B 9 9.230 -7.040 -0.630 1.00 0.00 H new ATOM 0 HA3 GLY B 9 9.660 -5.350 -0.804 1.00 0.00 H new ATOM 412 N TYR B 10 8.037 -5.057 -2.797 1.00 0.00 N ATOM 413 CA TYR B 10 8.027 -3.869 -1.972 1.00 0.00 C ATOM 414 C TYR B 10 6.844 -2.977 -2.329 1.00 0.00 C ATOM 415 O TYR B 10 6.288 -3.054 -3.419 1.00 0.00 O ATOM 416 CB TYR B 10 9.327 -3.085 -2.194 1.00 0.00 C ATOM 417 CG TYR B 10 10.103 -2.745 -0.941 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.474 -2.182 0.186 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.490 -2.952 -0.933 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.226 -1.793 1.298 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.260 -2.532 0.164 1.00 0.00 C ATOM 422 CZ TYR B 10 11.626 -1.940 1.282 1.00 0.00 C ATOM 423 OH TYR B 10 12.345 -1.525 2.358 1.00 0.00 O ATOM 0 H TYR B 10 7.464 -4.945 -3.633 1.00 0.00 H new ATOM 0 HA TYR B 10 7.941 -4.171 -0.928 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.972 -3.664 -2.854 1.00 0.00 H new ATOM 0 HB3 TYR B 10 9.088 -2.158 -2.715 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.402 -2.050 0.191 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.967 -3.436 -1.772 1.00 0.00 H new ATOM 0 HE1 TYR B 10 9.735 -1.381 2.167 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.332 -2.660 0.154 1.00 0.00 H new ATOM 0 HH TYR B 10 13.297 -1.693 2.200 1.00 0.00 H new ATOM 433 N GLU B 11 6.548 -2.056 -1.417 1.00 0.00 N ATOM 434 CA GLU B 11 5.732 -0.887 -1.624 1.00 0.00 C ATOM 435 C GLU B 11 6.378 0.254 -0.815 1.00 0.00 C ATOM 436 O GLU B 11 5.816 0.744 0.165 1.00 0.00 O ATOM 437 CB GLU B 11 4.324 -1.252 -1.183 1.00 0.00 C ATOM 438 CG GLU B 11 3.285 -0.199 -1.558 1.00 0.00 C ATOM 439 CD GLU B 11 2.144 -0.141 -0.556 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.950 -1.096 0.229 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.475 0.893 -0.518 1.00 0.00 O ATOM 0 H GLU B 11 6.897 -2.119 -0.461 1.00 0.00 H new ATOM 0 HA GLU B 11 5.668 -0.551 -2.659 1.00 0.00 H new ATOM 0 HB2 GLU B 11 4.045 -2.205 -1.633 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.314 -1.394 -0.102 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.765 0.778 -1.618 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.887 -0.420 -2.548 1.00 0.00 H new ATOM 448 N VAL B 12 7.604 0.614 -1.222 1.00 0.00 N ATOM 449 CA VAL B 12 8.571 1.497 -0.570 1.00 0.00 C ATOM 450 C VAL B 12 7.976 2.797 -0.064 1.00 0.00 C ATOM 451 O VAL B 12 8.460 3.299 0.946 1.00 0.00 O ATOM 452 CB VAL B 12 9.717 1.826 -1.551 1.00 0.00 C ATOM 453 CG1 VAL B 12 10.647 2.962 -1.088 1.00 0.00 C ATOM 454 CG2 VAL B 12 10.600 0.597 -1.724 1.00 0.00 C ATOM 0 H VAL B 12 7.975 0.257 -2.102 1.00 0.00 H new ATOM 0 HA VAL B 12 8.934 0.953 0.302 1.00 0.00 H new ATOM 0 HB VAL B 12 9.223 2.141 -2.470 1.00 0.00 H new ATOM 0 HG11 VAL B 12 11.422 3.126 -1.837 1.00 0.00 H new ATOM 0 HG12 VAL B 12 10.068 3.876 -0.959 1.00 0.00 H new ATOM 0 HG13 VAL B 12 11.110 2.689 -0.140 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.410 0.826 -2.416 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.017 0.310 -0.759 1.00 0.00 H new ATOM 0 HG23 VAL B 12 10.005 -0.226 -2.121 1.00 0.00 H new ATOM 464 N HIS B 13 6.982 3.369 -0.753 1.00 0.00 N ATOM 465 CA HIS B 13 6.540 4.715 -0.436 1.00 0.00 C ATOM 466 C HIS B 13 5.882 4.828 0.945 1.00 0.00 C ATOM 467 O HIS B 13 5.715 5.943 1.428 1.00 0.00 O ATOM 468 CB HIS B 13 5.649 5.278 -1.545 1.00 0.00 C ATOM 469 CG HIS B 13 4.171 5.083 -1.329 1.00 0.00 C ATOM 470 ND1 HIS B 13 3.368 5.873 -0.540 1.00 0.00 N ATOM 471 CD2 HIS B 13 3.378 4.098 -1.848 1.00 0.00 C ATOM 472 CE1 HIS B 13 2.127 5.379 -0.579 1.00 0.00 C ATOM 473 NE2 HIS B 13 2.079 4.299 -1.371 1.00 0.00 N ATOM 0 H HIS B 13 6.480 2.922 -1.521 1.00 0.00 H new ATOM 0 HA HIS B 13 7.437 5.331 -0.382 1.00 0.00 H new ATOM 0 HB2 HIS B 13 5.849 6.345 -1.646 1.00 0.00 H new ATOM 0 HB3 HIS B 13 5.929 4.810 -2.489 1.00 0.00 H new ATOM 0 HD2 HIS B 13 3.698 3.306 -2.509 1.00 0.00 H new ATOM 0 HE1 HIS B 13 1.282 5.792 -0.047 1.00 0.00 H new ATOM 0 HE2 HIS B 13 1.257 3.735 -1.584 1.00 0.00 H new ATOM 481 N HIS B 14 5.537 3.708 1.597 1.00 0.00 N ATOM 482 CA HIS B 14 5.168 3.729 3.008 1.00 0.00 C ATOM 483 C HIS B 14 5.459 2.418 3.757 1.00 0.00 C ATOM 484 O HIS B 14 5.304 2.393 4.975 1.00 0.00 O ATOM 485 CB HIS B 14 3.709 4.174 3.175 1.00 0.00 C ATOM 486 CG HIS B 14 2.732 3.044 3.096 1.00 0.00 C ATOM 487 ND1 HIS B 14 2.163 2.397 4.165 1.00 0.00 N ATOM 488 CD2 HIS B 14 2.308 2.415 1.968 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.397 1.410 3.698 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.468 1.378 2.365 1.00 0.00 N ATOM 0 H HIS B 14 5.508 2.784 1.167 1.00 0.00 H new ATOM 0 HA HIS B 14 5.817 4.465 3.482 1.00 0.00 H new ATOM 0 HB2 HIS B 14 3.597 4.675 4.137 1.00 0.00 H new ATOM 0 HB3 HIS B 14 3.470 4.907 2.404 1.00 0.00 H new ATOM 0 HD1 HIS B 14 2.302 2.631 5.148 1.00 0.00 H new ATOM 0 HD2 HIS B 14 2.573 2.672 0.953 1.00 0.00 H new ATOM 0 HE1 HIS B 14 0.809 0.739 4.306 1.00 0.00 H new ATOM 498 N GLN B 15 5.880 1.343 3.076 1.00 0.00 N ATOM 499 CA GLN B 15 6.345 0.120 3.715 1.00 0.00 C ATOM 500 C GLN B 15 7.871 0.138 3.871 1.00 0.00 C ATOM 501 O GLN B 15 8.571 0.872 3.176 1.00 0.00 O ATOM 502 CB GLN B 15 5.902 -1.113 2.927 1.00 0.00 C ATOM 503 CG GLN B 15 4.392 -1.249 2.685 1.00 0.00 C ATOM 504 CD GLN B 15 3.593 -1.465 3.968 1.00 0.00 C ATOM 505 OE1 GLN B 15 3.410 -0.544 4.750 1.00 0.00 O ATOM 506 NE2 GLN B 15 3.099 -2.676 4.203 1.00 0.00 N ATOM 0 H GLN B 15 5.905 1.305 2.057 1.00 0.00 H new ATOM 0 HA GLN B 15 5.896 0.067 4.707 1.00 0.00 H new ATOM 0 HB2 GLN B 15 6.405 -1.102 1.960 1.00 0.00 H new ATOM 0 HB3 GLN B 15 6.247 -2.001 3.456 1.00 0.00 H new ATOM 0 HG2 GLN B 15 4.029 -0.351 2.185 1.00 0.00 H new ATOM 0 HG3 GLN B 15 4.213 -2.085 2.008 1.00 0.00 H new ATOM 0 HE21 GLN B 15 3.263 -3.432 3.538 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.556 -2.850 5.049 1.00 0.00 H new ATOM 515 N LYS B 16 8.382 -0.685 4.793 1.00 0.00 N ATOM 516 CA LYS B 16 9.742 -0.605 5.321 1.00 0.00 C ATOM 517 C LYS B 16 10.439 -1.978 5.369 1.00 0.00 C ATOM 518 O LYS B 16 9.905 -2.984 4.918 1.00 0.00 O ATOM 519 CB LYS B 16 9.684 0.074 6.703 1.00 0.00 C ATOM 520 CG LYS B 16 9.195 1.529 6.616 1.00 0.00 C ATOM 521 CD LYS B 16 9.495 2.322 7.892 1.00 0.00 C ATOM 522 CE LYS B 16 8.793 1.792 9.145 1.00 0.00 C ATOM 523 NZ LYS B 16 7.366 2.124 9.146 1.00 0.00 N ATOM 0 H LYS B 16 7.842 -1.447 5.203 1.00 0.00 H new ATOM 0 HA LYS B 16 10.355 -0.005 4.648 1.00 0.00 H new ATOM 0 HB2 LYS B 16 9.020 -0.492 7.356 1.00 0.00 H new ATOM 0 HB3 LYS B 16 10.674 0.052 7.158 1.00 0.00 H new ATOM 0 HG2 LYS B 16 9.670 2.019 5.766 1.00 0.00 H new ATOM 0 HG3 LYS B 16 8.121 1.538 6.429 1.00 0.00 H new ATOM 0 HD2 LYS B 16 10.571 2.317 8.064 1.00 0.00 H new ATOM 0 HD3 LYS B 16 9.202 3.360 7.738 1.00 0.00 H new ATOM 0 HE2 LYS B 16 8.915 0.710 9.201 1.00 0.00 H new ATOM 0 HE3 LYS B 16 9.265 2.213 10.033 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 6.923 1.749 10.009 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 7.250 3.157 9.118 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 6.911 1.701 8.312 1.00 0.00 H new HETATM 537 N NH2 B 17 11.661 -2.045 5.896 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.570 0.016 1.114 1.00 0.00 ZN