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 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -0.163 X(o=-0.16,f=-0.43) USER MOD Single : A 15 GLN : amide:sc= -0.0252 X(o=-0.025,f=0) 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 -59:sc= 0.382 USER MOD Single : B 13 HIS : no HD1:sc= -0.0342 X(o=-0.034,f=0) USER MOD Single : B 15 GLN : amide:sc= 0.26 K(o=0.26,f=-3!) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -10.225 -3.658 -2.775 1.00 0.00 C HETATM 2 O ACE A 0 -10.263 -3.141 -3.883 1.00 0.00 O HETATM 3 CH3 ACE A 0 -8.881 -3.872 -2.105 1.00 0.00 C HETATM 0 H1 ACE A 0 -8.854 -3.328 -1.161 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.734 -4.935 -1.915 1.00 0.00 H new HETATM 0 H3 ACE A 0 -8.087 -3.507 -2.757 1.00 0.00 H new ATOM 7 N ASP A 1 -11.321 -4.065 -2.128 1.00 0.00 N ATOM 8 CA ASP A 1 -12.645 -4.125 -2.733 1.00 0.00 C ATOM 9 C ASP A 1 -13.217 -2.726 -2.999 1.00 0.00 C ATOM 10 O ASP A 1 -12.883 -1.776 -2.293 1.00 0.00 O ATOM 11 CB ASP A 1 -13.569 -4.973 -1.850 1.00 0.00 C ATOM 12 CG ASP A 1 -14.633 -5.731 -2.624 1.00 0.00 C ATOM 13 OD1 ASP A 1 -14.969 -5.327 -3.761 1.00 0.00 O ATOM 14 OD2 ASP A 1 -15.112 -6.729 -2.080 1.00 0.00 O ATOM 0 H ASP A 1 -11.308 -4.366 -1.153 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.566 -4.603 -3.710 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.965 -5.686 -1.288 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.056 -4.324 -1.122 1.00 0.00 H new ATOM 19 N ALA A 2 -14.078 -2.623 -4.023 1.00 0.00 N ATOM 20 CA ALA A 2 -14.606 -1.378 -4.571 1.00 0.00 C ATOM 21 C ALA A 2 -15.247 -0.478 -3.521 1.00 0.00 C ATOM 22 O ALA A 2 -14.975 0.716 -3.502 1.00 0.00 O ATOM 23 CB ALA A 2 -15.643 -1.708 -5.649 1.00 0.00 C ATOM 0 H ALA A 2 -14.437 -3.445 -4.508 1.00 0.00 H new ATOM 0 HA ALA A 2 -13.761 -0.829 -4.985 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.043 -0.783 -6.064 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -15.171 -2.288 -6.442 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.454 -2.288 -5.208 1.00 0.00 H new ATOM 29 N GLU A 3 -16.062 -1.051 -2.635 1.00 0.00 N ATOM 30 CA GLU A 3 -16.754 -0.336 -1.569 1.00 0.00 C ATOM 31 C GLU A 3 -15.825 0.361 -0.580 1.00 0.00 C ATOM 32 O GLU A 3 -16.304 1.215 0.149 1.00 0.00 O ATOM 33 CB GLU A 3 -17.666 -1.314 -0.836 1.00 0.00 C ATOM 34 CG GLU A 3 -16.850 -2.396 -0.118 1.00 0.00 C ATOM 35 CD GLU A 3 -17.745 -3.519 0.349 1.00 0.00 C ATOM 36 OE1 GLU A 3 -18.304 -4.201 -0.517 1.00 0.00 O ATOM 37 OE2 GLU A 3 -17.852 -3.704 1.581 1.00 0.00 O ATOM 0 H GLU A 3 -16.262 -2.051 -2.641 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.328 0.462 -2.040 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.277 -0.774 -0.112 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.350 -1.780 -1.545 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.087 -2.788 -0.790 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.330 -1.960 0.735 1.00 0.00 H new ATOM 44 N PHE A 4 -14.533 0.019 -0.541 1.00 0.00 N ATOM 45 CA PHE A 4 -13.543 0.675 0.303 1.00 0.00 C ATOM 46 C PHE A 4 -12.612 1.603 -0.477 1.00 0.00 C ATOM 47 O PHE A 4 -11.918 2.397 0.148 1.00 0.00 O ATOM 48 CB PHE A 4 -12.731 -0.381 1.044 1.00 0.00 C ATOM 49 CG PHE A 4 -13.564 -1.373 1.810 1.00 0.00 C ATOM 50 CD1 PHE A 4 -14.259 -0.966 2.960 1.00 0.00 C ATOM 51 CD2 PHE A 4 -13.656 -2.698 1.357 1.00 0.00 C ATOM 52 CE1 PHE A 4 -15.036 -1.893 3.671 1.00 0.00 C ATOM 53 CE2 PHE A 4 -14.442 -3.625 2.058 1.00 0.00 C ATOM 54 CZ PHE A 4 -15.134 -3.220 3.215 1.00 0.00 C ATOM 0 H PHE A 4 -14.145 -0.735 -1.107 1.00 0.00 H new ATOM 0 HA PHE A 4 -14.085 1.303 1.010 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.114 -0.920 0.325 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.052 0.118 1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -14.196 0.058 3.297 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -13.122 -3.004 0.469 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.558 -1.588 4.566 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.516 -4.645 1.711 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.742 -3.931 3.755 1.00 0.00 H new ATOM 64 N ARG A 5 -12.610 1.557 -1.816 1.00 0.00 N ATOM 65 CA ARG A 5 -11.861 2.485 -2.665 1.00 0.00 C ATOM 66 C ARG A 5 -12.469 3.902 -2.669 1.00 0.00 C ATOM 67 O ARG A 5 -12.183 4.690 -3.567 1.00 0.00 O ATOM 68 CB ARG A 5 -11.750 1.902 -4.083 1.00 0.00 C ATOM 69 CG ARG A 5 -10.969 0.582 -4.175 1.00 0.00 C ATOM 70 CD ARG A 5 -9.559 0.640 -3.575 1.00 0.00 C ATOM 71 NE ARG A 5 -8.753 1.689 -4.210 1.00 0.00 N ATOM 72 CZ ARG A 5 -7.961 1.544 -5.278 1.00 0.00 C ATOM 73 NH1 ARG A 5 -7.810 0.370 -5.888 1.00 0.00 N ATOM 74 NH2 ARG A 5 -7.308 2.602 -5.753 1.00 0.00 N ATOM 0 H ARG A 5 -13.138 0.863 -2.345 1.00 0.00 H new ATOM 0 HA ARG A 5 -10.859 2.598 -2.250 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.754 1.742 -4.475 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -11.270 2.638 -4.727 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.536 -0.198 -3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.894 0.290 -5.222 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.625 0.827 -2.503 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.068 -0.325 -3.700 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.801 2.620 -3.796 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.306 -0.452 -5.543 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.198 0.292 -6.701 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.414 3.511 -5.303 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.701 2.504 -6.567 1.00 0.00 H new ATOM 88 N ARG A 6 -13.301 4.224 -1.669 1.00 0.00 N ATOM 89 CA ARG A 6 -13.978 5.493 -1.483 1.00 0.00 C ATOM 90 C ARG A 6 -12.995 6.609 -1.136 1.00 0.00 C ATOM 91 O ARG A 6 -11.840 6.357 -0.801 1.00 0.00 O ATOM 92 CB ARG A 6 -15.022 5.366 -0.363 1.00 0.00 C ATOM 93 CG ARG A 6 -16.002 4.208 -0.544 1.00 0.00 C ATOM 94 CD ARG A 6 -16.828 4.229 -1.839 1.00 0.00 C ATOM 95 NE ARG A 6 -16.191 3.461 -2.922 1.00 0.00 N ATOM 96 CZ ARG A 6 -15.934 3.891 -4.168 1.00 0.00 C ATOM 97 NH1 ARG A 6 -16.149 5.146 -4.555 1.00 0.00 N ATOM 98 NH2 ARG A 6 -15.450 3.042 -5.069 1.00 0.00 N ATOM 0 H ARG A 6 -13.526 3.558 -0.930 1.00 0.00 H new ATOM 0 HA ARG A 6 -14.467 5.750 -2.422 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.504 5.243 0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.586 6.297 -0.301 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.442 3.274 -0.507 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -16.688 4.202 0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.819 3.821 -1.642 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -16.967 5.261 -2.162 1.00 0.00 H new ATOM 0 HE ARG A 6 -15.917 2.503 -2.703 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -16.524 5.826 -3.894 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -15.939 5.428 -5.513 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -15.276 2.070 -4.812 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -15.253 3.362 -6.017 1.00 0.00 H new ATOM 112 N ASP A 7 -13.502 7.845 -1.142 1.00 0.00 N ATOM 113 CA ASP A 7 -12.787 9.055 -0.758 1.00 0.00 C ATOM 114 C ASP A 7 -12.286 9.058 0.700 1.00 0.00 C ATOM 115 O ASP A 7 -11.478 9.904 1.081 1.00 0.00 O ATOM 116 CB ASP A 7 -13.764 10.217 -0.957 1.00 0.00 C ATOM 117 CG ASP A 7 -13.081 11.551 -0.745 1.00 0.00 C ATOM 118 OD1 ASP A 7 -12.020 11.759 -1.373 1.00 0.00 O ATOM 119 OD2 ASP A 7 -13.594 12.338 0.060 1.00 0.00 O ATOM 0 H ASP A 7 -14.463 8.033 -1.427 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.891 9.133 -1.374 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.182 10.176 -1.963 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.597 10.118 -0.261 1.00 0.00 H new ATOM 124 N SER A 8 -12.785 8.131 1.522 1.00 0.00 N ATOM 125 CA SER A 8 -12.663 8.139 2.969 1.00 0.00 C ATOM 126 C SER A 8 -11.254 7.872 3.507 1.00 0.00 C ATOM 127 O SER A 8 -11.084 7.988 4.717 1.00 0.00 O ATOM 128 CB SER A 8 -13.609 7.081 3.541 1.00 0.00 C ATOM 129 OG SER A 8 -14.894 7.181 2.977 1.00 0.00 O ATOM 0 H SER A 8 -13.305 7.325 1.176 1.00 0.00 H new ATOM 0 HA SER A 8 -12.916 9.151 3.284 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.203 6.087 3.351 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.675 7.197 4.623 1.00 0.00 H new ATOM 0 HG SER A 8 -15.474 6.491 3.361 1.00 0.00 H new ATOM 135 N GLY A 9 -10.271 7.488 2.676 1.00 0.00 N ATOM 136 CA GLY A 9 -8.952 7.084 3.129 1.00 0.00 C ATOM 137 C GLY A 9 -7.906 7.476 2.087 1.00 0.00 C ATOM 138 O GLY A 9 -7.737 8.661 1.825 1.00 0.00 O ATOM 0 H GLY A 9 -10.382 7.453 1.663 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.724 7.558 4.083 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.928 6.007 3.295 1.00 0.00 H new ATOM 142 N TYR A 10 -7.175 6.544 1.472 1.00 0.00 N ATOM 143 CA TYR A 10 -7.137 5.126 1.729 1.00 0.00 C ATOM 144 C TYR A 10 -5.910 4.500 1.074 1.00 0.00 C ATOM 145 O TYR A 10 -5.514 4.858 -0.033 1.00 0.00 O ATOM 146 CB TYR A 10 -8.396 4.453 1.171 1.00 0.00 C ATOM 147 CG TYR A 10 -9.159 3.627 2.171 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.509 2.695 2.998 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.545 3.797 2.267 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.236 1.916 3.905 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.284 2.995 3.142 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.637 2.050 3.968 1.00 0.00 C ATOM 153 OH TYR A 10 -11.353 1.283 4.833 1.00 0.00 O ATOM 0 H TYR A 10 -6.541 6.799 0.715 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.089 4.977 2.808 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.058 5.223 0.774 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.111 3.815 0.334 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.437 2.579 2.933 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.042 4.545 1.667 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.727 1.217 4.552 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.358 3.099 3.186 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.305 1.500 4.752 1.00 0.00 H new ATOM 163 N GLU A 11 -5.400 3.471 1.742 1.00 0.00 N ATOM 164 CA GLU A 11 -4.879 2.299 1.089 1.00 0.00 C ATOM 165 C GLU A 11 -5.603 1.104 1.721 1.00 0.00 C ATOM 166 O GLU A 11 -5.295 0.692 2.833 1.00 0.00 O ATOM 167 CB GLU A 11 -3.371 2.239 1.296 1.00 0.00 C ATOM 168 CG GLU A 11 -2.792 1.135 0.411 1.00 0.00 C ATOM 169 CD GLU A 11 -1.410 0.715 0.868 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.678 1.537 1.447 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.100 -0.473 0.648 1.00 0.00 O ATOM 0 H GLU A 11 -5.341 3.437 2.760 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.047 2.304 0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.918 3.198 1.046 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.142 2.041 2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.457 0.272 0.425 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.743 1.484 -0.621 1.00 0.00 H new ATOM 178 N VAL A 12 -6.600 0.565 1.022 1.00 0.00 N ATOM 179 CA VAL A 12 -7.476 -0.497 1.505 1.00 0.00 C ATOM 180 C VAL A 12 -6.707 -1.786 1.799 1.00 0.00 C ATOM 181 O VAL A 12 -7.161 -2.572 2.628 1.00 0.00 O ATOM 182 CB VAL A 12 -8.587 -0.733 0.463 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.446 -1.973 0.752 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.511 0.485 0.429 1.00 0.00 C ATOM 0 H VAL A 12 -6.826 0.866 0.074 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.920 -0.186 2.451 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.085 -0.894 -0.491 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.207 -2.077 -0.021 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.813 -2.860 0.760 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.929 -1.863 1.723 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.299 0.324 -0.307 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.957 0.631 1.413 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -8.936 1.370 0.157 1.00 0.00 H new ATOM 194 N HIS A 13 -5.563 -1.999 1.134 1.00 0.00 N ATOM 195 CA HIS A 13 -4.887 -3.285 1.092 1.00 0.00 C ATOM 196 C HIS A 13 -4.348 -3.773 2.444 1.00 0.00 C ATOM 197 O HIS A 13 -4.012 -4.951 2.537 1.00 0.00 O ATOM 198 CB HIS A 13 -3.767 -3.247 0.043 1.00 0.00 C ATOM 199 CG HIS A 13 -4.234 -3.132 -1.392 1.00 0.00 C ATOM 200 ND1 HIS A 13 -3.518 -2.587 -2.431 1.00 0.00 N ATOM 201 CD2 HIS A 13 -5.456 -3.481 -1.903 1.00 0.00 C ATOM 202 CE1 HIS A 13 -4.299 -2.577 -3.522 1.00 0.00 C ATOM 203 NE2 HIS A 13 -5.502 -3.105 -3.250 1.00 0.00 N ATOM 0 H HIS A 13 -5.083 -1.269 0.607 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.647 -4.015 0.813 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.112 -2.404 0.264 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.167 -4.152 0.142 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -2.557 -2.248 -2.381 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.252 -3.966 -1.357 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.000 -2.196 -4.487 1.00 0.00 H new ATOM 211 N HIS A 14 -4.291 -2.921 3.479 1.00 0.00 N ATOM 212 CA HIS A 14 -3.884 -3.316 4.832 1.00 0.00 C ATOM 213 C HIS A 14 -5.019 -3.189 5.860 1.00 0.00 C ATOM 214 O HIS A 14 -4.736 -3.230 7.051 1.00 0.00 O ATOM 215 CB HIS A 14 -2.670 -2.493 5.292 1.00 0.00 C ATOM 216 CG HIS A 14 -1.537 -2.438 4.309 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.905 -3.509 3.727 1.00 0.00 N ATOM 218 CD2 HIS A 14 -0.961 -1.306 3.806 1.00 0.00 C ATOM 219 CE1 HIS A 14 -0.005 -3.033 2.855 1.00 0.00 C ATOM 220 NE2 HIS A 14 0.019 -1.695 2.890 1.00 0.00 N ATOM 0 H HIS A 14 -4.528 -1.932 3.398 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.615 -4.371 4.777 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.998 -1.475 5.504 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.300 -2.910 6.229 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.088 -4.493 3.923 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.218 -0.291 4.070 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.614 -3.643 2.214 1.00 0.00 H new ATOM 228 N GLN A 15 -6.282 -3.002 5.453 1.00 0.00 N ATOM 229 CA GLN A 15 -7.383 -2.731 6.366 1.00 0.00 C ATOM 230 C GLN A 15 -8.625 -3.555 6.040 1.00 0.00 C ATOM 231 O GLN A 15 -9.001 -4.411 6.836 1.00 0.00 O ATOM 232 CB GLN A 15 -7.683 -1.229 6.346 1.00 0.00 C ATOM 233 CG GLN A 15 -6.693 -0.479 7.245 1.00 0.00 C ATOM 234 CD GLN A 15 -6.853 1.031 7.176 1.00 0.00 C ATOM 235 OE1 GLN A 15 -5.875 1.745 6.994 1.00 0.00 O ATOM 236 NE2 GLN A 15 -8.075 1.534 7.319 1.00 0.00 N ATOM 0 H GLN A 15 -6.562 -3.036 4.473 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.085 -3.030 7.371 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.617 -0.851 5.326 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.703 -1.050 6.687 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.828 -0.806 8.276 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.676 -0.744 6.956 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.869 0.911 7.469 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.219 2.543 7.278 1.00 0.00 H new ATOM 245 N LYS A 16 -9.291 -3.287 4.914 1.00 0.00 N ATOM 246 CA LYS A 16 -10.613 -3.840 4.642 1.00 0.00 C ATOM 247 C LYS A 16 -10.600 -4.732 3.412 1.00 0.00 C ATOM 248 O LYS A 16 -9.759 -4.578 2.533 1.00 0.00 O ATOM 249 CB LYS A 16 -11.622 -2.704 4.462 1.00 0.00 C ATOM 250 CG LYS A 16 -11.837 -1.835 5.707 1.00 0.00 C ATOM 251 CD LYS A 16 -12.340 -2.626 6.919 1.00 0.00 C ATOM 252 CE LYS A 16 -12.798 -1.631 7.979 1.00 0.00 C ATOM 253 NZ LYS A 16 -13.270 -2.293 9.196 1.00 0.00 N ATOM 0 H LYS A 16 -8.930 -2.686 4.173 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.907 -4.454 5.493 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.288 -2.066 3.644 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -12.580 -3.131 4.164 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.898 -1.345 5.966 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.554 -1.048 5.473 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -13.163 -3.281 6.631 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.548 -3.263 7.312 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.973 -0.963 8.228 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.597 -1.012 7.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.571 -1.576 9.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.074 -2.911 8.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.501 -2.863 9.602 1.00 0.00 H new HETATM 267 N NH2 A 17 -11.555 -5.657 3.336 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 13.607 6.778 -3.868 1.00 0.00 C HETATM 272 O ACE B 0 13.439 6.406 -5.023 1.00 0.00 O HETATM 273 CH3 ACE B 0 12.399 7.076 -2.997 1.00 0.00 C HETATM 0 H1 ACE B 0 12.410 6.423 -2.124 1.00 0.00 H new HETATM 0 H2 ACE B 0 12.432 8.116 -2.673 1.00 0.00 H new HETATM 0 H3 ACE B 0 11.487 6.903 -3.568 1.00 0.00 H new ATOM 277 N ASP B 1 14.818 6.944 -3.325 1.00 0.00 N ATOM 278 CA ASP B 1 16.068 6.724 -4.045 1.00 0.00 C ATOM 279 C ASP B 1 16.254 5.234 -4.362 1.00 0.00 C ATOM 280 O ASP B 1 15.846 4.379 -3.579 1.00 0.00 O ATOM 281 CB ASP B 1 17.245 7.290 -3.231 1.00 0.00 C ATOM 282 CG ASP B 1 18.428 7.721 -4.095 1.00 0.00 C ATOM 283 OD1 ASP B 1 18.640 7.114 -5.160 1.00 0.00 O ATOM 284 OD2 ASP B 1 19.111 8.682 -3.693 1.00 0.00 O ATOM 0 H ASP B 1 14.955 7.239 -2.358 1.00 0.00 H new ATOM 0 HA ASP B 1 16.034 7.252 -4.998 1.00 0.00 H new ATOM 0 HB2 ASP B 1 16.898 8.145 -2.651 1.00 0.00 H new ATOM 0 HB3 ASP B 1 17.580 6.536 -2.519 1.00 0.00 H new ATOM 289 N ALA B 2 16.878 4.948 -5.513 1.00 0.00 N ATOM 290 CA ALA B 2 17.012 3.632 -6.127 1.00 0.00 C ATOM 291 C ALA B 2 17.468 2.538 -5.168 1.00 0.00 C ATOM 292 O ALA B 2 16.852 1.478 -5.131 1.00 0.00 O ATOM 293 CB ALA B 2 17.992 3.746 -7.294 1.00 0.00 C ATOM 0 H ALA B 2 17.327 5.676 -6.068 1.00 0.00 H new ATOM 0 HA ALA B 2 16.020 3.329 -6.462 1.00 0.00 H new ATOM 0 HB1 ALA B 2 18.108 2.772 -7.769 1.00 0.00 H new ATOM 0 HB2 ALA B 2 17.609 4.461 -8.022 1.00 0.00 H new ATOM 0 HB3 ALA B 2 18.959 4.087 -6.925 1.00 0.00 H new ATOM 299 N GLU B 3 18.511 2.820 -4.381 1.00 0.00 N ATOM 300 CA GLU B 3 19.138 1.931 -3.409 1.00 0.00 C ATOM 301 C GLU B 3 18.158 1.236 -2.463 1.00 0.00 C ATOM 302 O GLU B 3 18.417 0.094 -2.111 1.00 0.00 O ATOM 303 CB GLU B 3 20.165 2.733 -2.597 1.00 0.00 C ATOM 304 CG GLU B 3 19.493 3.882 -1.835 1.00 0.00 C ATOM 305 CD GLU B 3 20.465 4.965 -1.430 1.00 0.00 C ATOM 306 OE1 GLU B 3 20.993 5.643 -2.334 1.00 0.00 O ATOM 307 OE2 GLU B 3 20.635 5.146 -0.216 1.00 0.00 O ATOM 0 H GLU B 3 18.965 3.733 -4.411 1.00 0.00 H new ATOM 0 HA GLU B 3 19.613 1.131 -3.977 1.00 0.00 H new ATOM 0 HB2 GLU B 3 20.671 2.073 -1.893 1.00 0.00 H new ATOM 0 HB3 GLU B 3 20.928 3.133 -3.264 1.00 0.00 H new ATOM 0 HG2 GLU B 3 18.711 4.317 -2.458 1.00 0.00 H new ATOM 0 HG3 GLU B 3 19.007 3.485 -0.944 1.00 0.00 H new ATOM 314 N PHE B 4 17.055 1.885 -2.070 1.00 0.00 N ATOM 315 CA PHE B 4 16.025 1.319 -1.203 1.00 0.00 C ATOM 316 C PHE B 4 14.661 1.217 -1.892 1.00 0.00 C ATOM 317 O PHE B 4 13.762 0.574 -1.350 1.00 0.00 O ATOM 318 CB PHE B 4 15.947 2.137 0.078 1.00 0.00 C ATOM 319 CG PHE B 4 15.307 3.493 -0.082 1.00 0.00 C ATOM 320 CD1 PHE B 4 13.918 3.632 0.064 1.00 0.00 C ATOM 321 CD2 PHE B 4 16.098 4.612 -0.383 1.00 0.00 C ATOM 322 CE1 PHE B 4 13.328 4.899 -0.059 1.00 0.00 C ATOM 323 CE2 PHE B 4 15.515 5.883 -0.470 1.00 0.00 C ATOM 324 CZ PHE B 4 14.131 6.025 -0.301 1.00 0.00 C ATOM 0 H PHE B 4 16.853 2.843 -2.356 1.00 0.00 H new ATOM 0 HA PHE B 4 16.307 0.294 -0.962 1.00 0.00 H new ATOM 0 HB2 PHE B 4 15.387 1.571 0.822 1.00 0.00 H new ATOM 0 HB3 PHE B 4 16.955 2.269 0.471 1.00 0.00 H new ATOM 0 HD1 PHE B 4 13.306 2.767 0.270 1.00 0.00 H new ATOM 0 HD2 PHE B 4 17.159 4.493 -0.548 1.00 0.00 H new ATOM 0 HE1 PHE B 4 12.257 5.008 0.032 1.00 0.00 H new ATOM 0 HE2 PHE B 4 16.129 6.749 -0.666 1.00 0.00 H new ATOM 0 HZ PHE B 4 13.680 7.005 -0.357 1.00 0.00 H new ATOM 334 N ARG B 5 14.529 1.800 -3.093 1.00 0.00 N ATOM 335 CA ARG B 5 13.432 1.593 -4.017 1.00 0.00 C ATOM 336 C ARG B 5 13.682 0.285 -4.782 1.00 0.00 C ATOM 337 O ARG B 5 13.815 0.263 -6.001 1.00 0.00 O ATOM 338 CB ARG B 5 13.291 2.854 -4.882 1.00 0.00 C ATOM 339 CG ARG B 5 12.048 2.852 -5.770 1.00 0.00 C ATOM 340 CD ARG B 5 10.730 2.621 -5.026 1.00 0.00 C ATOM 341 NE ARG B 5 10.448 3.668 -4.045 1.00 0.00 N ATOM 342 CZ ARG B 5 9.791 4.803 -4.294 1.00 0.00 C ATOM 343 NH1 ARG B 5 9.484 5.186 -5.533 1.00 0.00 N ATOM 344 NH2 ARG B 5 9.429 5.577 -3.279 1.00 0.00 N ATOM 0 H ARG B 5 15.222 2.457 -3.452 1.00 0.00 H new ATOM 0 HA ARG B 5 12.469 1.462 -3.524 1.00 0.00 H new ATOM 0 HB2 ARG B 5 13.261 3.729 -4.232 1.00 0.00 H new ATOM 0 HB3 ARG B 5 14.176 2.954 -5.511 1.00 0.00 H new ATOM 0 HG2 ARG B 5 11.991 3.806 -6.294 1.00 0.00 H new ATOM 0 HG3 ARG B 5 12.162 2.078 -6.529 1.00 0.00 H new ATOM 0 HD2 ARG B 5 9.914 2.574 -5.747 1.00 0.00 H new ATOM 0 HD3 ARG B 5 10.766 1.655 -4.521 1.00 0.00 H new ATOM 0 HE ARG B 5 10.781 3.519 -3.092 1.00 0.00 H new ATOM 0 HH11 ARG B 5 9.752 4.605 -6.328 1.00 0.00 H new ATOM 0 HH12 ARG B 5 8.981 6.060 -5.687 1.00 0.00 H new ATOM 0 HH21 ARG B 5 9.653 5.302 -2.323 1.00 0.00 H new ATOM 0 HH22 ARG B 5 8.926 6.447 -3.455 1.00 0.00 H new ATOM 358 N ARG B 6 13.820 -0.798 -4.016 1.00 0.00 N ATOM 359 CA ARG B 6 14.273 -2.115 -4.423 1.00 0.00 C ATOM 360 C ARG B 6 13.097 -2.970 -4.907 1.00 0.00 C ATOM 361 O ARG B 6 11.951 -2.718 -4.545 1.00 0.00 O ATOM 362 CB ARG B 6 14.945 -2.755 -3.199 1.00 0.00 C ATOM 363 CG ARG B 6 16.268 -2.110 -2.759 1.00 0.00 C ATOM 364 CD ARG B 6 17.452 -2.332 -3.702 1.00 0.00 C ATOM 365 NE ARG B 6 17.480 -1.350 -4.788 1.00 0.00 N ATOM 366 CZ ARG B 6 17.859 -1.595 -6.047 1.00 0.00 C ATOM 367 NH1 ARG B 6 18.256 -2.808 -6.425 1.00 0.00 N ATOM 368 NH2 ARG B 6 17.833 -0.613 -6.948 1.00 0.00 N ATOM 0 H ARG B 6 13.599 -0.768 -3.021 1.00 0.00 H new ATOM 0 HA ARG B 6 14.974 -2.042 -5.254 1.00 0.00 H new ATOM 0 HB2 ARG B 6 14.247 -2.718 -2.362 1.00 0.00 H new ATOM 0 HB3 ARG B 6 15.128 -3.807 -3.416 1.00 0.00 H new ATOM 0 HG2 ARG B 6 16.110 -1.037 -2.648 1.00 0.00 H new ATOM 0 HG3 ARG B 6 16.532 -2.497 -1.775 1.00 0.00 H new ATOM 0 HD2 ARG B 6 18.382 -2.274 -3.136 1.00 0.00 H new ATOM 0 HD3 ARG B 6 17.397 -3.336 -4.123 1.00 0.00 H new ATOM 0 HE ARG B 6 17.186 -0.399 -4.566 1.00 0.00 H new ATOM 0 HH11 ARG B 6 18.275 -3.572 -5.749 1.00 0.00 H new ATOM 0 HH12 ARG B 6 18.541 -2.974 -7.390 1.00 0.00 H new ATOM 0 HH21 ARG B 6 17.525 0.321 -6.676 1.00 0.00 H new ATOM 0 HH22 ARG B 6 18.121 -0.795 -7.909 1.00 0.00 H new ATOM 382 N ASP B 7 13.380 -4.009 -5.701 1.00 0.00 N ATOM 383 CA ASP B 7 12.378 -4.975 -6.154 1.00 0.00 C ATOM 384 C ASP B 7 12.084 -6.058 -5.104 1.00 0.00 C ATOM 385 O ASP B 7 11.158 -6.841 -5.281 1.00 0.00 O ATOM 386 CB ASP B 7 12.838 -5.606 -7.474 1.00 0.00 C ATOM 387 CG ASP B 7 13.818 -6.764 -7.308 1.00 0.00 C ATOM 388 OD1 ASP B 7 13.366 -7.870 -6.956 1.00 0.00 O ATOM 389 OD2 ASP B 7 15.018 -6.543 -7.552 1.00 0.00 O ATOM 0 H ASP B 7 14.319 -4.203 -6.049 1.00 0.00 H new ATOM 0 HA ASP B 7 11.443 -4.437 -6.310 1.00 0.00 H new ATOM 0 HB2 ASP B 7 11.963 -5.961 -8.018 1.00 0.00 H new ATOM 0 HB3 ASP B 7 13.304 -4.836 -8.088 1.00 0.00 H new ATOM 394 N SER B 8 12.908 -6.131 -4.054 1.00 0.00 N ATOM 395 CA SER B 8 12.936 -7.182 -3.040 1.00 0.00 C ATOM 396 C SER B 8 11.770 -7.127 -2.039 1.00 0.00 C ATOM 397 O SER B 8 11.966 -7.403 -0.860 1.00 0.00 O ATOM 398 CB SER B 8 14.284 -7.133 -2.311 1.00 0.00 C ATOM 399 OG SER B 8 15.344 -7.225 -3.234 1.00 0.00 O ATOM 0 H SER B 8 13.613 -5.415 -3.882 1.00 0.00 H new ATOM 0 HA SER B 8 12.813 -8.131 -3.561 1.00 0.00 H new ATOM 0 HB2 SER B 8 14.365 -6.205 -1.745 1.00 0.00 H new ATOM 0 HB3 SER B 8 14.346 -7.951 -1.593 1.00 0.00 H new ATOM 0 HG SER B 8 16.198 -7.191 -2.755 1.00 0.00 H new ATOM 405 N GLY B 9 10.567 -6.757 -2.484 1.00 0.00 N ATOM 406 CA GLY B 9 9.345 -6.722 -1.709 1.00 0.00 C ATOM 407 C GLY B 9 8.213 -6.589 -2.726 1.00 0.00 C ATOM 408 O GLY B 9 7.982 -7.531 -3.470 1.00 0.00 O ATOM 0 H GLY B 9 10.422 -6.459 -3.449 1.00 0.00 H new ATOM 0 HA2 GLY B 9 9.232 -7.629 -1.115 1.00 0.00 H new ATOM 0 HA3 GLY B 9 9.347 -5.883 -1.013 1.00 0.00 H new ATOM 412 N TYR B 10 7.508 -5.459 -2.827 1.00 0.00 N ATOM 413 CA TYR B 10 7.691 -4.244 -2.070 1.00 0.00 C ATOM 414 C TYR B 10 6.529 -3.287 -2.270 1.00 0.00 C ATOM 415 O TYR B 10 5.863 -3.288 -3.302 1.00 0.00 O ATOM 416 CB TYR B 10 8.978 -3.541 -2.510 1.00 0.00 C ATOM 417 CG TYR B 10 9.997 -3.370 -1.411 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.636 -2.829 -0.161 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.325 -3.737 -1.659 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.617 -2.597 0.814 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.304 -3.527 -0.685 1.00 0.00 C ATOM 422 CZ TYR B 10 11.965 -2.924 0.542 1.00 0.00 C ATOM 423 OH TYR B 10 12.936 -2.692 1.468 1.00 0.00 O ATOM 0 H TYR B 10 6.740 -5.376 -3.493 1.00 0.00 H new ATOM 0 HA TYR B 10 7.748 -4.520 -1.017 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.429 -4.110 -3.323 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.724 -2.559 -2.910 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.603 -2.593 0.046 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.593 -4.183 -2.605 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.344 -2.171 1.768 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.324 -3.828 -0.873 1.00 0.00 H new ATOM 0 HH TYR B 10 12.963 -1.736 1.681 1.00 0.00 H new ATOM 433 N GLU B 11 6.390 -2.390 -1.297 1.00 0.00 N ATOM 434 CA GLU B 11 5.563 -1.212 -1.364 1.00 0.00 C ATOM 435 C GLU B 11 6.324 -0.066 -0.676 1.00 0.00 C ATOM 436 O GLU B 11 5.885 0.465 0.345 1.00 0.00 O ATOM 437 CB GLU B 11 4.214 -1.540 -0.727 1.00 0.00 C ATOM 438 CG GLU B 11 3.140 -0.545 -1.158 1.00 0.00 C ATOM 439 CD GLU B 11 2.008 -0.477 -0.149 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.603 -1.517 0.402 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.542 0.655 0.069 1.00 0.00 O ATOM 0 H GLU B 11 6.877 -2.478 -0.405 1.00 0.00 H new ATOM 0 HA GLU B 11 5.355 -0.890 -2.384 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.912 -2.549 -1.009 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.310 -1.527 0.359 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.584 0.443 -1.275 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.744 -0.834 -2.132 1.00 0.00 H new ATOM 448 N VAL B 12 7.500 0.272 -1.232 1.00 0.00 N ATOM 449 CA VAL B 12 8.484 1.221 -0.703 1.00 0.00 C ATOM 450 C VAL B 12 7.879 2.605 -0.424 1.00 0.00 C ATOM 451 O VAL B 12 8.430 3.363 0.371 1.00 0.00 O ATOM 452 CB VAL B 12 9.700 1.342 -1.652 1.00 0.00 C ATOM 453 CG1 VAL B 12 10.741 2.358 -1.142 1.00 0.00 C ATOM 454 CG2 VAL B 12 10.420 0.001 -1.809 1.00 0.00 C ATOM 0 H VAL B 12 7.803 -0.137 -2.116 1.00 0.00 H new ATOM 0 HA VAL B 12 8.821 0.821 0.253 1.00 0.00 H new ATOM 0 HB VAL B 12 9.292 1.677 -2.606 1.00 0.00 H new ATOM 0 HG11 VAL B 12 11.575 2.407 -1.842 1.00 0.00 H new ATOM 0 HG12 VAL B 12 10.279 3.342 -1.059 1.00 0.00 H new ATOM 0 HG13 VAL B 12 11.106 2.045 -0.164 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.269 0.121 -2.482 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.773 -0.338 -0.835 1.00 0.00 H new ATOM 0 HG23 VAL B 12 9.731 -0.736 -2.222 1.00 0.00 H new ATOM 464 N HIS B 13 6.740 2.944 -1.038 1.00 0.00 N ATOM 465 CA HIS B 13 6.106 4.237 -0.835 1.00 0.00 C ATOM 466 C HIS B 13 5.643 4.477 0.611 1.00 0.00 C ATOM 467 O HIS B 13 5.414 5.629 0.971 1.00 0.00 O ATOM 468 CB HIS B 13 4.958 4.409 -1.826 1.00 0.00 C ATOM 469 CG HIS B 13 5.461 4.516 -3.237 1.00 0.00 C ATOM 470 ND1 HIS B 13 5.802 5.679 -3.885 1.00 0.00 N ATOM 471 CD2 HIS B 13 5.784 3.480 -4.070 1.00 0.00 C ATOM 472 CE1 HIS B 13 6.312 5.349 -5.079 1.00 0.00 C ATOM 473 NE2 HIS B 13 6.323 4.018 -5.237 1.00 0.00 N ATOM 0 H HIS B 13 6.241 2.331 -1.683 1.00 0.00 H new ATOM 0 HA HIS B 13 6.864 4.998 -1.021 1.00 0.00 H new ATOM 0 HB2 HIS B 13 4.276 3.563 -1.745 1.00 0.00 H new ATOM 0 HB3 HIS B 13 4.388 5.303 -1.573 1.00 0.00 H new ATOM 0 HD2 HIS B 13 5.646 2.430 -3.860 1.00 0.00 H new ATOM 0 HE1 HIS B 13 6.666 6.058 -5.813 1.00 0.00 H new ATOM 0 HE2 HIS B 13 6.659 3.502 -6.050 1.00 0.00 H new ATOM 481 N HIS B 14 5.591 3.440 1.457 1.00 0.00 N ATOM 482 CA HIS B 14 5.661 3.625 2.905 1.00 0.00 C ATOM 483 C HIS B 14 6.486 2.545 3.619 1.00 0.00 C ATOM 484 O HIS B 14 6.609 2.616 4.838 1.00 0.00 O ATOM 485 CB HIS B 14 4.267 3.803 3.514 1.00 0.00 C ATOM 486 CG HIS B 14 3.404 2.572 3.487 1.00 0.00 C ATOM 487 ND1 HIS B 14 3.297 1.630 4.482 1.00 0.00 N ATOM 488 CD2 HIS B 14 2.506 2.236 2.514 1.00 0.00 C ATOM 489 CE1 HIS B 14 2.356 0.748 4.114 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.846 1.073 2.917 1.00 0.00 N ATOM 0 H HIS B 14 5.501 2.468 1.161 1.00 0.00 H new ATOM 0 HA HIS B 14 6.208 4.553 3.072 1.00 0.00 H new ATOM 0 HB2 HIS B 14 4.377 4.130 4.548 1.00 0.00 H new ATOM 0 HB3 HIS B 14 3.752 4.602 2.980 1.00 0.00 H new ATOM 0 HD1 HIS B 14 3.837 1.606 5.347 1.00 0.00 H new ATOM 0 HD2 HIS B 14 2.336 2.775 1.594 1.00 0.00 H new ATOM 0 HE1 HIS B 14 2.051 -0.106 4.701 1.00 0.00 H new ATOM 498 N GLN B 15 7.082 1.581 2.900 1.00 0.00 N ATOM 499 CA GLN B 15 8.061 0.644 3.439 1.00 0.00 C ATOM 500 C GLN B 15 9.482 1.167 3.220 1.00 0.00 C ATOM 501 O GLN B 15 9.701 2.116 2.474 1.00 0.00 O ATOM 502 CB GLN B 15 7.865 -0.745 2.819 1.00 0.00 C ATOM 503 CG GLN B 15 6.494 -1.308 3.205 1.00 0.00 C ATOM 504 CD GLN B 15 6.322 -2.751 2.757 1.00 0.00 C ATOM 505 OE1 GLN B 15 6.414 -3.047 1.573 1.00 0.00 O ATOM 506 NE2 GLN B 15 6.078 -3.659 3.700 1.00 0.00 N ATOM 0 H GLN B 15 6.888 1.434 1.909 1.00 0.00 H new ATOM 0 HA GLN B 15 7.909 0.552 4.514 1.00 0.00 H new ATOM 0 HB2 GLN B 15 7.948 -0.682 1.734 1.00 0.00 H new ATOM 0 HB3 GLN B 15 8.652 -1.418 3.160 1.00 0.00 H new ATOM 0 HG2 GLN B 15 6.369 -1.247 4.286 1.00 0.00 H new ATOM 0 HG3 GLN B 15 5.712 -0.694 2.758 1.00 0.00 H new ATOM 0 HE21 GLN B 15 6.008 -3.374 4.677 1.00 0.00 H new ATOM 0 HE22 GLN B 15 5.961 -4.640 3.446 1.00 0.00 H new ATOM 515 N LYS B 16 10.464 0.549 3.879 1.00 0.00 N ATOM 516 CA LYS B 16 11.847 1.020 3.922 1.00 0.00 C ATOM 517 C LYS B 16 12.644 0.662 2.653 1.00 0.00 C ATOM 518 O LYS B 16 13.866 0.748 2.649 1.00 0.00 O ATOM 519 CB LYS B 16 12.520 0.484 5.196 1.00 0.00 C ATOM 520 CG LYS B 16 11.829 0.988 6.478 1.00 0.00 C ATOM 521 CD LYS B 16 12.341 0.292 7.739 1.00 0.00 C ATOM 522 CE LYS B 16 13.816 0.620 7.942 1.00 0.00 C ATOM 523 NZ LYS B 16 14.365 -0.079 9.101 1.00 0.00 N ATOM 0 H LYS B 16 10.316 -0.310 4.408 1.00 0.00 H new ATOM 0 HA LYS B 16 11.836 2.110 3.951 1.00 0.00 H new ATOM 0 HB2 LYS B 16 12.504 -0.606 5.182 1.00 0.00 H new ATOM 0 HB3 LYS B 16 13.567 0.788 5.207 1.00 0.00 H new ATOM 0 HG2 LYS B 16 11.987 2.062 6.572 1.00 0.00 H new ATOM 0 HG3 LYS B 16 10.754 0.830 6.392 1.00 0.00 H new ATOM 0 HD2 LYS B 16 11.764 0.616 8.605 1.00 0.00 H new ATOM 0 HD3 LYS B 16 12.207 -0.786 7.651 1.00 0.00 H new ATOM 0 HE2 LYS B 16 14.377 0.344 7.050 1.00 0.00 H new ATOM 0 HE3 LYS B 16 13.936 1.695 8.074 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 15.370 0.166 9.210 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 13.844 0.204 9.956 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 14.272 -1.106 8.963 1.00 0.00 H new HETATM 537 N NH2 B 17 11.996 0.246 1.566 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.638 -0.113 1.715 1.00 0.00 ZN