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: A 10 TYR OH : rot 34:sc= 0.112 USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= 0.0779 F(o=-0.34,f=0.19) USER MOD Single : A 8 SER OG : rot 180:sc= 0.00174 USER MOD Single : A 13 HIS : no HD1:sc= -0.241 X(o=-0.24,f=-0.074) USER MOD Single : A 16 LYS NZ :NH3+ -147:sc= 1.43 (180deg=0.217) 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 HE2:sc= 0.344 K(o=0.34,f=-1.5) USER MOD Single : B 15 GLN : amide:sc= 0.218 K(o=0.22,f=-7.2!) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -14.199 -1.660 -5.912 1.00 0.00 C HETATM 2 O ACE A 0 -14.808 -0.822 -6.565 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.961 -2.313 -6.504 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.101 -2.107 -5.867 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.114 -3.390 -6.570 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.779 -1.911 -7.501 1.00 0.00 H new ATOM 7 N ASP A 1 -14.574 -2.022 -4.681 1.00 0.00 N ATOM 8 CA ASP A 1 -15.715 -1.439 -3.979 1.00 0.00 C ATOM 9 C ASP A 1 -15.544 0.064 -3.778 1.00 0.00 C ATOM 10 O ASP A 1 -14.647 0.521 -3.071 1.00 0.00 O ATOM 11 CB ASP A 1 -15.900 -2.099 -2.619 1.00 0.00 C ATOM 12 CG ASP A 1 -16.383 -3.521 -2.778 1.00 0.00 C ATOM 13 OD1 ASP A 1 -17.592 -3.699 -2.949 1.00 0.00 O ATOM 14 OD2 ASP A 1 -15.529 -4.430 -2.707 1.00 0.00 O ATOM 0 H ASP A 1 -14.086 -2.736 -4.140 1.00 0.00 H new ATOM 0 HA ASP A 1 -16.594 -1.613 -4.599 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.957 -2.089 -2.073 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.617 -1.530 -2.027 1.00 0.00 H new ATOM 19 N ALA A 2 -16.457 0.820 -4.385 1.00 0.00 N ATOM 20 CA ALA A 2 -16.466 2.264 -4.354 1.00 0.00 C ATOM 21 C ALA A 2 -16.686 2.774 -2.941 1.00 0.00 C ATOM 22 O ALA A 2 -15.959 3.661 -2.520 1.00 0.00 O ATOM 23 CB ALA A 2 -17.544 2.772 -5.308 1.00 0.00 C ATOM 0 H ALA A 2 -17.228 0.425 -4.924 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.498 2.643 -4.680 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.559 3.862 -5.292 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.327 2.427 -6.319 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.516 2.391 -4.995 1.00 0.00 H new ATOM 29 N GLU A 3 -17.621 2.185 -2.190 1.00 0.00 N ATOM 30 CA GLU A 3 -17.966 2.602 -0.839 1.00 0.00 C ATOM 31 C GLU A 3 -16.765 2.585 0.116 1.00 0.00 C ATOM 32 O GLU A 3 -16.787 3.327 1.087 1.00 0.00 O ATOM 33 CB GLU A 3 -19.124 1.739 -0.326 1.00 0.00 C ATOM 34 CG GLU A 3 -18.694 0.288 -0.133 1.00 0.00 C ATOM 35 CD GLU A 3 -19.868 -0.583 0.252 1.00 0.00 C ATOM 36 OE1 GLU A 3 -20.265 -0.545 1.436 1.00 0.00 O ATOM 37 OE2 GLU A 3 -20.375 -1.282 -0.625 1.00 0.00 O ATOM 0 H GLU A 3 -18.168 1.388 -2.517 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.286 3.644 -0.874 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.488 2.141 0.619 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.953 1.783 -1.032 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.246 -0.087 -1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.928 0.233 0.640 1.00 0.00 H new ATOM 44 N PHE A 4 -15.718 1.795 -0.163 1.00 0.00 N ATOM 45 CA PHE A 4 -14.478 1.767 0.613 1.00 0.00 C ATOM 46 C PHE A 4 -13.354 2.621 0.038 1.00 0.00 C ATOM 47 O PHE A 4 -12.422 2.916 0.779 1.00 0.00 O ATOM 48 CB PHE A 4 -13.981 0.327 0.732 1.00 0.00 C ATOM 49 CG PHE A 4 -14.834 -0.469 1.681 1.00 0.00 C ATOM 50 CD1 PHE A 4 -14.620 -0.357 3.063 1.00 0.00 C ATOM 51 CD2 PHE A 4 -15.907 -1.225 1.193 1.00 0.00 C ATOM 52 CE1 PHE A 4 -15.481 -1.010 3.960 1.00 0.00 C ATOM 53 CE2 PHE A 4 -16.771 -1.878 2.086 1.00 0.00 C ATOM 54 CZ PHE A 4 -16.549 -1.782 3.472 1.00 0.00 C ATOM 0 H PHE A 4 -15.713 1.147 -0.950 1.00 0.00 H new ATOM 0 HA PHE A 4 -14.730 2.192 1.585 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.989 -0.145 -0.250 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.948 0.324 1.079 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.794 0.231 3.437 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -16.070 -1.306 0.128 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.322 -0.919 5.024 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -17.604 -2.453 1.710 1.00 0.00 H new ATOM 0 HZ PHE A 4 -17.199 -2.301 4.161 1.00 0.00 H new ATOM 64 N ARG A 5 -13.407 3.024 -1.238 1.00 0.00 N ATOM 65 CA ARG A 5 -12.336 3.762 -1.900 1.00 0.00 C ATOM 66 C ARG A 5 -12.236 5.236 -1.458 1.00 0.00 C ATOM 67 O ARG A 5 -11.661 6.056 -2.165 1.00 0.00 O ATOM 68 CB ARG A 5 -12.501 3.608 -3.423 1.00 0.00 C ATOM 69 CG ARG A 5 -11.184 3.217 -4.115 1.00 0.00 C ATOM 70 CD ARG A 5 -10.521 1.932 -3.581 1.00 0.00 C ATOM 71 NE ARG A 5 -11.509 0.903 -3.232 1.00 0.00 N ATOM 72 CZ ARG A 5 -11.301 -0.413 -3.093 1.00 0.00 C ATOM 73 NH1 ARG A 5 -10.115 -0.989 -3.301 1.00 0.00 N ATOM 74 NH2 ARG A 5 -12.321 -1.183 -2.725 1.00 0.00 N ATOM 0 H ARG A 5 -14.208 2.842 -1.843 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.382 3.332 -1.594 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.257 2.850 -3.630 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.866 4.545 -3.844 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.375 3.093 -5.181 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.478 4.041 -4.011 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.838 1.538 -4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.923 2.172 -2.702 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.464 1.228 -3.078 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.314 -0.422 -3.579 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.009 -1.996 -3.181 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.237 -0.769 -2.555 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.187 -2.188 -2.613 1.00 0.00 H new ATOM 88 N ARG A 6 -12.826 5.572 -0.308 1.00 0.00 N ATOM 89 CA ARG A 6 -13.126 6.912 0.166 1.00 0.00 C ATOM 90 C ARG A 6 -11.891 7.730 0.535 1.00 0.00 C ATOM 91 O ARG A 6 -10.833 7.178 0.816 1.00 0.00 O ATOM 92 CB ARG A 6 -14.044 6.780 1.388 1.00 0.00 C ATOM 93 CG ARG A 6 -15.389 6.110 1.095 1.00 0.00 C ATOM 94 CD ARG A 6 -16.242 6.813 0.027 1.00 0.00 C ATOM 95 NE ARG A 6 -16.009 6.247 -1.313 1.00 0.00 N ATOM 96 CZ ARG A 6 -15.628 6.891 -2.430 1.00 0.00 C ATOM 97 NH1 ARG A 6 -15.376 8.198 -2.456 1.00 0.00 N ATOM 98 NH2 ARG A 6 -15.496 6.218 -3.574 1.00 0.00 N ATOM 0 H ARG A 6 -13.125 4.860 0.358 1.00 0.00 H new ATOM 0 HA ARG A 6 -13.604 7.454 -0.650 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.526 6.207 2.157 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -14.228 7.773 1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.206 5.084 0.776 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.962 6.058 2.021 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.297 6.719 0.284 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -16.010 7.878 0.018 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.155 5.242 -1.405 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -15.470 8.752 -1.605 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -15.089 8.645 -3.327 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -15.684 5.216 -3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -15.207 6.706 -4.422 1.00 0.00 H new ATOM 112 N ASP A 7 -12.077 9.052 0.631 1.00 0.00 N ATOM 113 CA ASP A 7 -11.144 9.996 1.255 1.00 0.00 C ATOM 114 C ASP A 7 -10.890 9.685 2.730 1.00 0.00 C ATOM 115 O ASP A 7 -9.933 10.198 3.301 1.00 0.00 O ATOM 116 CB ASP A 7 -11.725 11.407 1.147 1.00 0.00 C ATOM 117 CG ASP A 7 -11.669 11.872 -0.291 1.00 0.00 C ATOM 118 OD1 ASP A 7 -12.556 11.491 -1.054 1.00 0.00 O ATOM 119 OD2 ASP A 7 -10.706 12.596 -0.630 1.00 0.00 O ATOM 0 H ASP A 7 -12.911 9.509 0.263 1.00 0.00 H new ATOM 0 HA ASP A 7 -10.192 9.912 0.730 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -12.756 11.415 1.502 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.164 12.092 1.783 1.00 0.00 H new ATOM 124 N SER A 8 -11.735 8.841 3.328 1.00 0.00 N ATOM 125 CA SER A 8 -11.690 8.370 4.701 1.00 0.00 C ATOM 126 C SER A 8 -10.431 7.576 5.057 1.00 0.00 C ATOM 127 O SER A 8 -10.303 7.187 6.212 1.00 0.00 O ATOM 128 CB SER A 8 -12.923 7.503 4.942 1.00 0.00 C ATOM 129 OG SER A 8 -14.076 8.197 4.534 1.00 0.00 O ATOM 0 H SER A 8 -12.525 8.443 2.820 1.00 0.00 H new ATOM 0 HA SER A 8 -11.671 9.251 5.342 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.835 6.567 4.390 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.997 7.244 5.998 1.00 0.00 H new ATOM 0 HG SER A 8 -14.866 7.638 4.688 1.00 0.00 H new ATOM 135 N GLY A 9 -9.519 7.330 4.108 1.00 0.00 N ATOM 136 CA GLY A 9 -8.198 6.784 4.339 1.00 0.00 C ATOM 137 C GLY A 9 -7.283 7.374 3.259 1.00 0.00 C ATOM 138 O GLY A 9 -7.141 8.588 3.197 1.00 0.00 O ATOM 0 H GLY A 9 -9.700 7.518 3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.840 7.045 5.335 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.213 5.696 4.281 1.00 0.00 H new ATOM 142 N TYR A 10 -6.670 6.584 2.372 1.00 0.00 N ATOM 143 CA TYR A 10 -6.829 5.156 2.247 1.00 0.00 C ATOM 144 C TYR A 10 -5.760 4.536 1.363 1.00 0.00 C ATOM 145 O TYR A 10 -5.386 5.060 0.316 1.00 0.00 O ATOM 146 CB TYR A 10 -8.202 4.834 1.637 1.00 0.00 C ATOM 147 CG TYR A 10 -9.081 3.968 2.504 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.567 2.833 3.159 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.431 4.313 2.657 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.409 2.031 3.937 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.274 3.530 3.448 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.770 2.375 4.079 1.00 0.00 C ATOM 153 OH TYR A 10 -11.603 1.610 4.828 1.00 0.00 O ATOM 0 H TYR A 10 -6.013 6.960 1.688 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.739 4.737 3.249 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.723 5.769 1.432 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.053 4.335 0.679 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.521 2.581 3.061 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.821 5.189 2.160 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.018 1.151 4.427 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.310 3.809 3.576 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.109 1.235 5.587 1.00 0.00 H new ATOM 163 N GLU A 11 -5.403 3.319 1.746 1.00 0.00 N ATOM 164 CA GLU A 11 -4.931 2.300 0.855 1.00 0.00 C ATOM 165 C GLU A 11 -5.686 1.046 1.301 1.00 0.00 C ATOM 166 O GLU A 11 -5.251 0.346 2.218 1.00 0.00 O ATOM 167 CB GLU A 11 -3.420 2.200 1.012 1.00 0.00 C ATOM 168 CG GLU A 11 -2.808 1.310 -0.070 1.00 0.00 C ATOM 169 CD GLU A 11 -1.468 0.769 0.396 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.741 1.493 1.091 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.203 -0.418 0.112 1.00 0.00 O ATOM 0 H GLU A 11 -5.440 3.016 2.719 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.108 2.482 -0.205 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.980 3.196 0.959 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.180 1.797 1.996 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.483 0.485 -0.298 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.679 1.880 -0.990 1.00 0.00 H new ATOM 178 N VAL A 12 -6.865 0.833 0.699 1.00 0.00 N ATOM 179 CA VAL A 12 -7.891 -0.121 1.121 1.00 0.00 C ATOM 180 C VAL A 12 -7.335 -1.530 1.271 1.00 0.00 C ATOM 181 O VAL A 12 -7.873 -2.292 2.066 1.00 0.00 O ATOM 182 CB VAL A 12 -9.095 -0.093 0.147 1.00 0.00 C ATOM 183 CG1 VAL A 12 -10.077 -1.264 0.351 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.898 1.197 0.343 1.00 0.00 C ATOM 0 H VAL A 12 -7.139 1.349 -0.137 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.239 0.187 2.107 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.664 -0.165 -0.852 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.895 -1.181 -0.364 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.554 -2.208 0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.476 -1.232 1.365 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.743 1.208 -0.346 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.265 1.245 1.368 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.258 2.057 0.146 1.00 0.00 H new ATOM 194 N HIS A 13 -6.260 -1.871 0.553 1.00 0.00 N ATOM 195 CA HIS A 13 -5.713 -3.213 0.555 1.00 0.00 C ATOM 196 C HIS A 13 -5.117 -3.625 1.903 1.00 0.00 C ATOM 197 O HIS A 13 -4.875 -4.806 2.097 1.00 0.00 O ATOM 198 CB HIS A 13 -4.658 -3.368 -0.546 1.00 0.00 C ATOM 199 CG HIS A 13 -5.044 -2.751 -1.860 1.00 0.00 C ATOM 200 ND1 HIS A 13 -4.202 -2.058 -2.689 1.00 0.00 N ATOM 201 CD2 HIS A 13 -6.295 -2.689 -2.407 1.00 0.00 C ATOM 202 CE1 HIS A 13 -4.932 -1.583 -3.705 1.00 0.00 C ATOM 203 NE2 HIS A 13 -6.219 -1.942 -3.579 1.00 0.00 N ATOM 0 H HIS A 13 -5.752 -1.218 -0.043 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.553 -3.880 0.362 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.725 -2.918 -0.206 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.462 -4.429 -0.699 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.188 -3.141 -2.000 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.538 -0.990 -4.517 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.985 -1.714 -4.213 1.00 0.00 H new ATOM 211 N HIS A 14 -4.887 -2.695 2.835 1.00 0.00 N ATOM 212 CA HIS A 14 -4.434 -3.028 4.182 1.00 0.00 C ATOM 213 C HIS A 14 -5.576 -3.231 5.164 1.00 0.00 C ATOM 214 O HIS A 14 -5.297 -3.574 6.303 1.00 0.00 O ATOM 215 CB HIS A 14 -3.492 -1.941 4.687 1.00 0.00 C ATOM 216 CG HIS A 14 -2.189 -1.994 3.962 1.00 0.00 C ATOM 217 ND1 HIS A 14 -1.380 -3.095 3.832 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.626 -0.989 3.243 1.00 0.00 C ATOM 219 CE1 HIS A 14 -0.350 -2.764 3.052 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.449 -1.485 2.686 1.00 0.00 N ATOM 0 H HIS A 14 -5.010 -1.695 2.674 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.910 -3.982 4.118 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.951 -0.962 4.549 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.324 -2.066 5.757 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.539 -4.008 4.258 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.018 0.010 3.125 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.446 -3.433 2.760 1.00 0.00 H new ATOM 228 N GLN A 15 -6.830 -3.029 4.756 1.00 0.00 N ATOM 229 CA GLN A 15 -7.998 -3.123 5.608 1.00 0.00 C ATOM 230 C GLN A 15 -8.988 -4.147 5.064 1.00 0.00 C ATOM 231 O GLN A 15 -9.630 -4.830 5.849 1.00 0.00 O ATOM 232 CB GLN A 15 -8.615 -1.730 5.736 1.00 0.00 C ATOM 233 CG GLN A 15 -7.736 -0.859 6.652 1.00 0.00 C ATOM 234 CD GLN A 15 -8.315 0.526 6.899 1.00 0.00 C ATOM 235 OE1 GLN A 15 -9.619 0.634 7.115 1.00 0.00 O flip ATOM 236 NE2 GLN A 15 -7.592 1.512 6.893 1.00 0.00 N flip ATOM 0 H GLN A 15 -7.059 -2.788 3.792 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.714 -3.474 6.600 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.703 -1.268 4.753 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.623 -1.804 6.145 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.604 -1.366 7.608 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.747 -0.758 6.206 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.591 1.410 6.725 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.990 2.437 7.056 1.00 0.00 H new ATOM 245 N LYS A 16 -9.059 -4.304 3.741 1.00 0.00 N ATOM 246 CA LYS A 16 -9.796 -5.348 3.044 1.00 0.00 C ATOM 247 C LYS A 16 -8.880 -6.015 2.013 1.00 0.00 C ATOM 248 O LYS A 16 -7.812 -5.507 1.685 1.00 0.00 O ATOM 249 CB LYS A 16 -11.040 -4.750 2.373 1.00 0.00 C ATOM 250 CG LYS A 16 -11.995 -4.110 3.395 1.00 0.00 C ATOM 251 CD LYS A 16 -13.342 -3.753 2.771 1.00 0.00 C ATOM 252 CE LYS A 16 -14.127 -5.018 2.434 1.00 0.00 C ATOM 253 NZ LYS A 16 -15.425 -4.680 1.848 1.00 0.00 N ATOM 0 H LYS A 16 -8.579 -3.673 3.099 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.127 -6.105 3.755 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.733 -4.000 1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.567 -5.531 1.824 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -12.151 -4.798 4.226 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.536 -3.211 3.807 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -13.916 -3.134 3.461 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -13.186 -3.163 1.868 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -13.556 -5.631 1.737 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -14.273 -5.613 3.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -16.128 -5.394 2.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -15.727 -3.745 2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -15.343 -4.660 0.811 1.00 0.00 H new HETATM 267 N NH2 A 17 -9.290 -7.164 1.484 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 9.999 6.028 -6.156 1.00 0.00 C HETATM 272 O ACE B 0 9.480 5.968 -7.259 1.00 0.00 O HETATM 273 CH3 ACE B 0 9.125 5.869 -4.929 1.00 0.00 C HETATM 0 H1 ACE B 0 9.464 5.010 -4.350 1.00 0.00 H new HETATM 0 H2 ACE B 0 9.190 6.768 -4.317 1.00 0.00 H new HETATM 0 H3 ACE B 0 8.091 5.714 -5.237 1.00 0.00 H new ATOM 277 N ASP B 1 11.305 6.226 -5.960 1.00 0.00 N ATOM 278 CA ASP B 1 12.317 6.344 -7.002 1.00 0.00 C ATOM 279 C ASP B 1 12.713 4.966 -7.547 1.00 0.00 C ATOM 280 O ASP B 1 12.446 3.955 -6.900 1.00 0.00 O ATOM 281 CB ASP B 1 13.522 7.073 -6.400 1.00 0.00 C ATOM 282 CG ASP B 1 14.465 7.552 -7.479 1.00 0.00 C ATOM 283 OD1 ASP B 1 14.076 8.514 -8.176 1.00 0.00 O ATOM 284 OD2 ASP B 1 15.541 6.965 -7.622 1.00 0.00 O ATOM 0 H ASP B 1 11.700 6.312 -5.024 1.00 0.00 H new ATOM 0 HA ASP B 1 11.924 6.909 -7.847 1.00 0.00 H new ATOM 0 HB2 ASP B 1 13.179 7.923 -5.810 1.00 0.00 H new ATOM 0 HB3 ASP B 1 14.052 6.406 -5.720 1.00 0.00 H new ATOM 289 N ALA B 2 13.352 4.921 -8.728 1.00 0.00 N ATOM 290 CA ALA B 2 13.641 3.675 -9.432 1.00 0.00 C ATOM 291 C ALA B 2 14.477 2.710 -8.597 1.00 0.00 C ATOM 292 O ALA B 2 14.117 1.540 -8.510 1.00 0.00 O ATOM 293 CB ALA B 2 14.327 3.971 -10.767 1.00 0.00 C ATOM 0 H ALA B 2 13.681 5.754 -9.217 1.00 0.00 H new ATOM 0 HA ALA B 2 12.688 3.180 -9.619 1.00 0.00 H new ATOM 0 HB1 ALA B 2 14.538 3.034 -11.283 1.00 0.00 H new ATOM 0 HB2 ALA B 2 13.672 4.586 -11.384 1.00 0.00 H new ATOM 0 HB3 ALA B 2 15.261 4.504 -10.586 1.00 0.00 H new ATOM 299 N GLU B 3 15.538 3.191 -7.940 1.00 0.00 N ATOM 300 CA GLU B 3 16.408 2.364 -7.105 1.00 0.00 C ATOM 301 C GLU B 3 15.716 1.791 -5.864 1.00 0.00 C ATOM 302 O GLU B 3 16.315 0.947 -5.210 1.00 0.00 O ATOM 303 CB GLU B 3 17.658 3.151 -6.709 1.00 0.00 C ATOM 304 CG GLU B 3 17.290 4.386 -5.892 1.00 0.00 C ATOM 305 CD GLU B 3 18.527 5.044 -5.323 1.00 0.00 C ATOM 306 OE1 GLU B 3 19.189 5.771 -6.097 1.00 0.00 O ATOM 307 OE2 GLU B 3 18.809 4.829 -4.135 1.00 0.00 O ATOM 0 H GLU B 3 15.817 4.172 -7.975 1.00 0.00 H new ATOM 0 HA GLU B 3 16.688 1.503 -7.712 1.00 0.00 H new ATOM 0 HB2 GLU B 3 18.326 2.513 -6.130 1.00 0.00 H new ATOM 0 HB3 GLU B 3 18.202 3.452 -7.605 1.00 0.00 H new ATOM 0 HG2 GLU B 3 16.752 5.096 -6.520 1.00 0.00 H new ATOM 0 HG3 GLU B 3 16.618 4.104 -5.082 1.00 0.00 H new ATOM 314 N PHE B 4 14.488 2.225 -5.549 1.00 0.00 N ATOM 315 CA PHE B 4 13.635 1.645 -4.515 1.00 0.00 C ATOM 316 C PHE B 4 12.529 0.758 -5.065 1.00 0.00 C ATOM 317 O PHE B 4 12.134 -0.150 -4.340 1.00 0.00 O ATOM 318 CB PHE B 4 13.028 2.751 -3.655 1.00 0.00 C ATOM 319 CG PHE B 4 14.090 3.368 -2.787 1.00 0.00 C ATOM 320 CD1 PHE B 4 14.482 2.709 -1.612 1.00 0.00 C ATOM 321 CD2 PHE B 4 14.783 4.505 -3.223 1.00 0.00 C ATOM 322 CE1 PHE B 4 15.550 3.208 -0.854 1.00 0.00 C ATOM 323 CE2 PHE B 4 15.857 5.003 -2.471 1.00 0.00 C ATOM 324 CZ PHE B 4 16.237 4.358 -1.280 1.00 0.00 C ATOM 0 H PHE B 4 14.052 3.015 -6.025 1.00 0.00 H new ATOM 0 HA PHE B 4 14.279 1.004 -3.912 1.00 0.00 H new ATOM 0 HB2 PHE B 4 12.579 3.513 -4.292 1.00 0.00 H new ATOM 0 HB3 PHE B 4 12.230 2.344 -3.034 1.00 0.00 H new ATOM 0 HD1 PHE B 4 13.961 1.818 -1.292 1.00 0.00 H new ATOM 0 HD2 PHE B 4 14.490 4.998 -4.138 1.00 0.00 H new ATOM 0 HE1 PHE B 4 15.845 2.709 0.057 1.00 0.00 H new ATOM 0 HE2 PHE B 4 16.391 5.880 -2.806 1.00 0.00 H new ATOM 0 HZ PHE B 4 17.056 4.746 -0.693 1.00 0.00 H new ATOM 334 N ARG B 5 12.081 0.970 -6.315 1.00 0.00 N ATOM 335 CA ARG B 5 11.145 0.112 -7.045 1.00 0.00 C ATOM 336 C ARG B 5 11.812 -1.214 -7.453 1.00 0.00 C ATOM 337 O ARG B 5 11.697 -1.644 -8.592 1.00 0.00 O ATOM 338 CB ARG B 5 10.559 0.872 -8.255 1.00 0.00 C ATOM 339 CG ARG B 5 9.662 2.080 -7.926 1.00 0.00 C ATOM 340 CD ARG B 5 8.569 1.826 -6.881 1.00 0.00 C ATOM 341 NE ARG B 5 7.735 0.657 -7.201 1.00 0.00 N ATOM 342 CZ ARG B 5 6.414 0.538 -6.998 1.00 0.00 C ATOM 343 NH1 ARG B 5 5.677 1.554 -6.553 1.00 0.00 N ATOM 344 NH2 ARG B 5 5.808 -0.619 -7.263 1.00 0.00 N ATOM 0 H ARG B 5 12.376 1.778 -6.862 1.00 0.00 H new ATOM 0 HA ARG B 5 10.316 -0.147 -6.387 1.00 0.00 H new ATOM 0 HB2 ARG B 5 11.385 1.217 -8.876 1.00 0.00 H new ATOM 0 HB3 ARG B 5 9.981 0.169 -8.855 1.00 0.00 H new ATOM 0 HG2 ARG B 5 10.295 2.895 -7.574 1.00 0.00 H new ATOM 0 HG3 ARG B 5 9.188 2.420 -8.847 1.00 0.00 H new ATOM 0 HD2 ARG B 5 9.032 1.680 -5.905 1.00 0.00 H new ATOM 0 HD3 ARG B 5 7.935 2.709 -6.803 1.00 0.00 H new ATOM 0 HE ARG B 5 8.209 -0.144 -7.619 1.00 0.00 H new ATOM 0 HH11 ARG B 5 6.115 2.454 -6.357 1.00 0.00 H new ATOM 0 HH12 ARG B 5 4.675 1.432 -6.409 1.00 0.00 H new ATOM 0 HH21 ARG B 5 6.348 -1.408 -7.618 1.00 0.00 H new ATOM 0 HH22 ARG B 5 4.804 -0.716 -7.111 1.00 0.00 H new ATOM 358 N ARG B 6 12.528 -1.842 -6.516 1.00 0.00 N ATOM 359 CA ARG B 6 13.224 -3.110 -6.604 1.00 0.00 C ATOM 360 C ARG B 6 12.316 -4.256 -6.160 1.00 0.00 C ATOM 361 O ARG B 6 11.341 -4.050 -5.442 1.00 0.00 O ATOM 362 CB ARG B 6 14.436 -3.065 -5.663 1.00 0.00 C ATOM 363 CG ARG B 6 15.438 -1.950 -5.975 1.00 0.00 C ATOM 364 CD ARG B 6 16.072 -2.037 -7.368 1.00 0.00 C ATOM 365 NE ARG B 6 15.371 -1.180 -8.337 1.00 0.00 N ATOM 366 CZ ARG B 6 14.958 -1.524 -9.566 1.00 0.00 C ATOM 367 NH1 ARG B 6 15.092 -2.759 -10.052 1.00 0.00 N ATOM 368 NH2 ARG B 6 14.397 -0.600 -10.341 1.00 0.00 N ATOM 0 H ARG B 6 12.640 -1.427 -5.591 1.00 0.00 H new ATOM 0 HA ARG B 6 13.529 -3.275 -7.637 1.00 0.00 H new ATOM 0 HB2 ARG B 6 14.082 -2.942 -4.640 1.00 0.00 H new ATOM 0 HB3 ARG B 6 14.952 -4.024 -5.709 1.00 0.00 H new ATOM 0 HG2 ARG B 6 14.934 -0.988 -5.878 1.00 0.00 H new ATOM 0 HG3 ARG B 6 16.230 -1.971 -5.227 1.00 0.00 H new ATOM 0 HD2 ARG B 6 17.119 -1.741 -7.311 1.00 0.00 H new ATOM 0 HD3 ARG B 6 16.051 -3.070 -7.714 1.00 0.00 H new ATOM 0 HE ARG B 6 15.179 -0.222 -8.043 1.00 0.00 H new ATOM 0 HH11 ARG B 6 15.523 -3.487 -9.483 1.00 0.00 H new ATOM 0 HH12 ARG B 6 14.763 -2.975 -10.993 1.00 0.00 H new ATOM 0 HH21 ARG B 6 14.286 0.354 -9.998 1.00 0.00 H new ATOM 0 HH22 ARG B 6 14.078 -0.846 -11.278 1.00 0.00 H new ATOM 382 N ASP B 7 12.694 -5.481 -6.527 1.00 0.00 N ATOM 383 CA ASP B 7 12.013 -6.699 -6.125 1.00 0.00 C ATOM 384 C ASP B 7 12.220 -7.032 -4.639 1.00 0.00 C ATOM 385 O ASP B 7 11.359 -7.673 -4.045 1.00 0.00 O ATOM 386 CB ASP B 7 12.536 -7.833 -7.009 1.00 0.00 C ATOM 387 CG ASP B 7 11.767 -9.118 -6.754 1.00 0.00 C ATOM 388 OD1 ASP B 7 10.621 -9.196 -7.232 1.00 0.00 O ATOM 389 OD2 ASP B 7 12.292 -10.009 -6.079 1.00 0.00 O ATOM 0 H ASP B 7 13.502 -5.651 -7.126 1.00 0.00 H new ATOM 0 HA ASP B 7 10.939 -6.564 -6.253 1.00 0.00 H new ATOM 0 HB2 ASP B 7 12.446 -7.553 -8.058 1.00 0.00 H new ATOM 0 HB3 ASP B 7 13.596 -7.994 -6.812 1.00 0.00 H new ATOM 394 N SER B 8 13.338 -6.610 -4.033 1.00 0.00 N ATOM 395 CA SER B 8 13.649 -6.878 -2.637 1.00 0.00 C ATOM 396 C SER B 8 12.772 -6.035 -1.713 1.00 0.00 C ATOM 397 O SER B 8 13.109 -4.898 -1.411 1.00 0.00 O ATOM 398 CB SER B 8 15.137 -6.643 -2.354 1.00 0.00 C ATOM 399 OG SER B 8 15.927 -7.630 -2.974 1.00 0.00 O ATOM 0 H SER B 8 14.056 -6.066 -4.512 1.00 0.00 H new ATOM 0 HA SER B 8 13.433 -7.927 -2.437 1.00 0.00 H new ATOM 0 HB2 SER B 8 15.429 -5.657 -2.716 1.00 0.00 H new ATOM 0 HB3 SER B 8 15.313 -6.653 -1.278 1.00 0.00 H new ATOM 0 HG SER B 8 16.873 -7.460 -2.782 1.00 0.00 H new ATOM 405 N GLY B 9 11.656 -6.610 -1.254 1.00 0.00 N ATOM 406 CA GLY B 9 10.688 -6.023 -0.351 1.00 0.00 C ATOM 407 C GLY B 9 9.352 -6.625 -0.778 1.00 0.00 C ATOM 408 O GLY B 9 9.233 -7.844 -0.815 1.00 0.00 O ATOM 0 H GLY B 9 11.398 -7.558 -1.527 1.00 0.00 H new ATOM 0 HA2 GLY B 9 10.918 -6.263 0.687 1.00 0.00 H new ATOM 0 HA3 GLY B 9 10.678 -4.936 -0.432 1.00 0.00 H new ATOM 412 N TYR B 10 8.341 -5.844 -1.159 1.00 0.00 N ATOM 413 CA TYR B 10 8.243 -4.405 -1.053 1.00 0.00 C ATOM 414 C TYR B 10 6.809 -3.960 -1.315 1.00 0.00 C ATOM 415 O TYR B 10 6.131 -4.469 -2.202 1.00 0.00 O ATOM 416 CB TYR B 10 9.164 -3.700 -2.067 1.00 0.00 C ATOM 417 CG TYR B 10 10.069 -2.634 -1.482 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.644 -1.808 -0.423 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.364 -2.484 -2.003 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.517 -0.869 0.141 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.247 -1.548 -1.444 1.00 0.00 C ATOM 422 CZ TYR B 10 11.828 -0.740 -0.361 1.00 0.00 C ATOM 423 OH TYR B 10 12.681 0.141 0.227 1.00 0.00 O ATOM 0 H TYR B 10 7.505 -6.244 -1.584 1.00 0.00 H new ATOM 0 HA TYR B 10 8.551 -4.131 -0.044 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.783 -4.452 -2.556 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.546 -3.245 -2.841 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.637 -1.899 -0.043 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.682 -3.092 -2.837 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.187 -0.245 0.958 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.246 -1.444 -1.840 1.00 0.00 H new ATOM 0 HH TYR B 10 13.547 0.114 -0.232 1.00 0.00 H new ATOM 433 N GLU B 11 6.408 -2.906 -0.616 1.00 0.00 N ATOM 434 CA GLU B 11 5.463 -1.944 -1.118 1.00 0.00 C ATOM 435 C GLU B 11 6.098 -0.580 -0.845 1.00 0.00 C ATOM 436 O GLU B 11 5.956 -0.038 0.248 1.00 0.00 O ATOM 437 CB GLU B 11 4.123 -2.130 -0.411 1.00 0.00 C ATOM 438 CG GLU B 11 3.033 -1.347 -1.145 1.00 0.00 C ATOM 439 CD GLU B 11 1.913 -0.953 -0.201 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.405 -1.837 0.523 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.591 0.241 -0.167 1.00 0.00 O ATOM 0 H GLU B 11 6.740 -2.702 0.327 1.00 0.00 H new ATOM 0 HA GLU B 11 5.254 -2.053 -2.182 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.863 -3.188 -0.378 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.196 -1.788 0.621 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.464 -0.453 -1.596 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.631 -1.952 -1.958 1.00 0.00 H new ATOM 448 N VAL B 12 6.833 -0.057 -1.833 1.00 0.00 N ATOM 449 CA VAL B 12 7.686 1.132 -1.742 1.00 0.00 C ATOM 450 C VAL B 12 6.932 2.368 -1.263 1.00 0.00 C ATOM 451 O VAL B 12 7.545 3.294 -0.754 1.00 0.00 O ATOM 452 CB VAL B 12 8.357 1.390 -3.104 1.00 0.00 C ATOM 453 CG1 VAL B 12 9.112 2.729 -3.187 1.00 0.00 C ATOM 454 CG2 VAL B 12 9.378 0.284 -3.349 1.00 0.00 C ATOM 0 H VAL B 12 6.849 -0.473 -2.764 1.00 0.00 H new ATOM 0 HA VAL B 12 8.449 0.933 -0.989 1.00 0.00 H new ATOM 0 HB VAL B 12 7.557 1.415 -3.844 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.556 2.836 -4.177 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.417 3.550 -3.011 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.898 2.751 -2.432 1.00 0.00 H new ATOM 0 HG21 VAL B 12 9.867 0.446 -4.310 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.125 0.296 -2.555 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.873 -0.682 -3.357 1.00 0.00 H new ATOM 464 N HIS B 13 5.607 2.366 -1.372 1.00 0.00 N ATOM 465 CA HIS B 13 4.737 3.402 -0.876 1.00 0.00 C ATOM 466 C HIS B 13 4.898 3.684 0.624 1.00 0.00 C ATOM 467 O HIS B 13 4.549 4.779 1.046 1.00 0.00 O ATOM 468 CB HIS B 13 3.318 2.962 -1.231 1.00 0.00 C ATOM 469 CG HIS B 13 2.203 3.811 -0.699 1.00 0.00 C ATOM 470 ND1 HIS B 13 1.130 3.351 0.018 1.00 0.00 N ATOM 471 CD2 HIS B 13 2.017 5.151 -0.891 1.00 0.00 C ATOM 472 CE1 HIS B 13 0.305 4.382 0.244 1.00 0.00 C ATOM 473 NE2 HIS B 13 0.801 5.503 -0.295 1.00 0.00 N ATOM 0 H HIS B 13 5.100 1.608 -1.828 1.00 0.00 H new ATOM 0 HA HIS B 13 4.992 4.355 -1.340 1.00 0.00 H new ATOM 0 HB2 HIS B 13 3.233 2.928 -2.317 1.00 0.00 H new ATOM 0 HB3 HIS B 13 3.175 1.944 -0.868 1.00 0.00 H new ATOM 0 HD1 HIS B 13 0.984 2.390 0.326 1.00 0.00 H new ATOM 0 HD2 HIS B 13 2.688 5.819 -1.410 1.00 0.00 H new ATOM 0 HE1 HIS B 13 -0.628 4.318 0.784 1.00 0.00 H new ATOM 481 N HIS B 14 5.450 2.762 1.425 1.00 0.00 N ATOM 482 CA HIS B 14 5.707 2.987 2.848 1.00 0.00 C ATOM 483 C HIS B 14 7.198 3.113 3.178 1.00 0.00 C ATOM 484 O HIS B 14 7.518 3.177 4.358 1.00 0.00 O ATOM 485 CB HIS B 14 5.061 1.863 3.668 1.00 0.00 C ATOM 486 CG HIS B 14 3.595 1.726 3.402 1.00 0.00 C ATOM 487 ND1 HIS B 14 2.620 2.623 3.757 1.00 0.00 N ATOM 488 CD2 HIS B 14 3.000 0.740 2.672 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.462 2.190 3.242 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.643 1.042 2.577 1.00 0.00 N ATOM 0 H HIS B 14 5.731 1.837 1.100 1.00 0.00 H new ATOM 0 HA HIS B 14 5.259 3.945 3.113 1.00 0.00 H new ATOM 0 HB2 HIS B 14 5.558 0.920 3.439 1.00 0.00 H new ATOM 0 HB3 HIS B 14 5.217 2.057 4.729 1.00 0.00 H new ATOM 0 HD1 HIS B 14 2.753 3.468 4.313 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.492 -0.121 2.244 1.00 0.00 H new ATOM 0 HE1 HIS B 14 0.514 2.696 3.348 1.00 0.00 H new ATOM 498 N GLN B 15 8.109 3.138 2.191 1.00 0.00 N ATOM 499 CA GLN B 15 9.547 3.026 2.420 1.00 0.00 C ATOM 500 C GLN B 15 10.106 4.123 3.325 1.00 0.00 C ATOM 501 O GLN B 15 10.945 3.820 4.161 1.00 0.00 O ATOM 502 CB GLN B 15 10.319 2.921 1.093 1.00 0.00 C ATOM 503 CG GLN B 15 10.843 4.197 0.407 1.00 0.00 C ATOM 504 CD GLN B 15 9.798 5.179 -0.120 1.00 0.00 C ATOM 505 OE1 GLN B 15 8.763 5.400 0.485 1.00 0.00 O ATOM 506 NE2 GLN B 15 10.067 5.821 -1.249 1.00 0.00 N ATOM 0 H GLN B 15 7.860 3.237 1.207 1.00 0.00 H new ATOM 0 HA GLN B 15 9.697 2.095 2.967 1.00 0.00 H new ATOM 0 HB2 GLN B 15 11.176 2.270 1.266 1.00 0.00 H new ATOM 0 HB3 GLN B 15 9.671 2.411 0.380 1.00 0.00 H new ATOM 0 HG2 GLN B 15 11.478 4.727 1.117 1.00 0.00 H new ATOM 0 HG3 GLN B 15 11.478 3.897 -0.427 1.00 0.00 H new ATOM 0 HE21 GLN B 15 10.935 5.631 -1.750 1.00 0.00 H new ATOM 0 HE22 GLN B 15 9.406 6.505 -1.617 1.00 0.00 H new ATOM 515 N LYS B 16 9.608 5.357 3.183 1.00 0.00 N ATOM 516 CA LYS B 16 9.930 6.536 3.985 1.00 0.00 C ATOM 517 C LYS B 16 9.469 6.410 5.444 1.00 0.00 C ATOM 518 O LYS B 16 10.016 7.090 6.302 1.00 0.00 O ATOM 519 CB LYS B 16 9.250 7.764 3.352 1.00 0.00 C ATOM 520 CG LYS B 16 9.962 8.276 2.092 1.00 0.00 C ATOM 521 CD LYS B 16 9.113 9.362 1.414 1.00 0.00 C ATOM 522 CE LYS B 16 9.662 9.751 0.043 1.00 0.00 C ATOM 523 NZ LYS B 16 10.916 10.500 0.143 1.00 0.00 N ATOM 0 H LYS B 16 8.925 5.569 2.456 1.00 0.00 H new ATOM 0 HA LYS B 16 11.015 6.639 3.996 1.00 0.00 H new ATOM 0 HB2 LYS B 16 8.220 7.510 3.100 1.00 0.00 H new ATOM 0 HB3 LYS B 16 9.209 8.567 4.088 1.00 0.00 H new ATOM 0 HG2 LYS B 16 10.940 8.679 2.355 1.00 0.00 H new ATOM 0 HG3 LYS B 16 10.133 7.451 1.400 1.00 0.00 H new ATOM 0 HD2 LYS B 16 8.089 9.005 1.305 1.00 0.00 H new ATOM 0 HD3 LYS B 16 9.077 10.244 2.053 1.00 0.00 H new ATOM 0 HE2 LYS B 16 9.824 8.851 -0.550 1.00 0.00 H new ATOM 0 HE3 LYS B 16 8.922 10.352 -0.486 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 11.252 10.743 -0.811 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 10.757 11.372 0.687 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 11.631 9.918 0.624 1.00 0.00 H new HETATM 537 N NH2 B 17 8.485 5.565 5.753 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.430 -0.170 1.405 1.00 0.00 ZN