USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 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 -18:sc= 0.696 USER MOD Set 1.2: B 15 GLN : amide:sc= 2.28 K(o=3,f=-0.099) USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= -0.0107 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.392 K(o=-0.4,f=-2.9!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.176 K(o=-0.18,f=-0.92) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= 0.59 (180deg=0.554) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 13 HIS :FLIP no HD1:sc= -0.125 F(o=-0.84,f=-0.12) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -14.071 -7.868 2.283 1.00 0.00 C HETATM 2 O ACE A 0 -13.751 -7.128 3.210 1.00 0.00 O HETATM 3 CH3 ACE A 0 -14.741 -9.209 2.555 1.00 0.00 C HETATM 0 H1 ACE A 0 -15.721 -9.230 2.078 1.00 0.00 H new HETATM 0 H2 ACE A 0 -14.124 -10.012 2.152 1.00 0.00 H new HETATM 0 H3 ACE A 0 -14.858 -9.346 3.630 1.00 0.00 H new ATOM 7 N ASP A 1 -13.857 -7.555 1.003 1.00 0.00 N ATOM 8 CA ASP A 1 -13.248 -6.307 0.566 1.00 0.00 C ATOM 9 C ASP A 1 -14.214 -5.136 0.702 1.00 0.00 C ATOM 10 O ASP A 1 -13.752 -4.039 0.988 1.00 0.00 O ATOM 11 CB ASP A 1 -12.863 -6.391 -0.918 1.00 0.00 C ATOM 12 CG ASP A 1 -11.523 -7.058 -1.192 1.00 0.00 C ATOM 13 OD1 ASP A 1 -11.304 -8.189 -0.730 1.00 0.00 O ATOM 14 OD2 ASP A 1 -10.721 -6.429 -1.911 1.00 0.00 O ATOM 0 H ASP A 1 -14.108 -8.175 0.233 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.373 -6.150 1.196 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.641 -6.938 -1.450 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.842 -5.383 -1.331 1.00 0.00 H new ATOM 19 N ALA A 2 -15.512 -5.355 0.436 1.00 0.00 N ATOM 20 CA ALA A 2 -16.458 -4.300 0.082 1.00 0.00 C ATOM 21 C ALA A 2 -16.628 -3.256 1.177 1.00 0.00 C ATOM 22 O ALA A 2 -16.666 -2.069 0.879 1.00 0.00 O ATOM 23 CB ALA A 2 -17.799 -4.941 -0.271 1.00 0.00 C ATOM 0 H ALA A 2 -15.933 -6.284 0.463 1.00 0.00 H new ATOM 0 HA ALA A 2 -16.056 -3.763 -0.777 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.515 -4.164 -0.537 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.668 -5.618 -1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.173 -5.499 0.587 1.00 0.00 H new ATOM 29 N GLU A 3 -16.649 -3.687 2.437 1.00 0.00 N ATOM 30 CA GLU A 3 -16.660 -2.822 3.609 1.00 0.00 C ATOM 31 C GLU A 3 -15.467 -1.871 3.701 1.00 0.00 C ATOM 32 O GLU A 3 -15.589 -0.862 4.383 1.00 0.00 O ATOM 33 CB GLU A 3 -16.735 -3.692 4.862 1.00 0.00 C ATOM 34 CG GLU A 3 -15.604 -4.726 4.919 1.00 0.00 C ATOM 35 CD GLU A 3 -15.775 -5.668 6.093 1.00 0.00 C ATOM 36 OE1 GLU A 3 -16.757 -6.441 6.072 1.00 0.00 O ATOM 37 OE2 GLU A 3 -14.924 -5.639 6.994 1.00 0.00 O ATOM 0 H GLU A 3 -16.659 -4.679 2.675 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.536 -2.180 3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.689 -3.057 5.746 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.696 -4.206 4.888 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.585 -5.298 3.991 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.645 -4.214 4.998 1.00 0.00 H new ATOM 44 N PHE A 4 -14.345 -2.170 3.033 1.00 0.00 N ATOM 45 CA PHE A 4 -13.155 -1.327 2.964 1.00 0.00 C ATOM 46 C PHE A 4 -13.062 -0.533 1.662 1.00 0.00 C ATOM 47 O PHE A 4 -12.326 0.447 1.622 1.00 0.00 O ATOM 48 CB PHE A 4 -11.903 -2.196 3.095 1.00 0.00 C ATOM 49 CG PHE A 4 -11.919 -3.193 4.232 1.00 0.00 C ATOM 50 CD1 PHE A 4 -12.346 -2.806 5.515 1.00 0.00 C ATOM 51 CD2 PHE A 4 -11.504 -4.514 3.997 1.00 0.00 C ATOM 52 CE1 PHE A 4 -12.334 -3.736 6.567 1.00 0.00 C ATOM 53 CE2 PHE A 4 -11.496 -5.444 5.047 1.00 0.00 C ATOM 54 CZ PHE A 4 -11.903 -5.051 6.333 1.00 0.00 C ATOM 0 H PHE A 4 -14.242 -3.039 2.508 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.228 -0.613 3.784 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -11.759 -2.739 2.161 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.040 -1.542 3.220 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -12.683 -1.795 5.691 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -11.191 -4.814 3.008 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -12.656 -3.440 7.554 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -11.178 -6.460 4.867 1.00 0.00 H new ATOM 0 HZ PHE A 4 -11.884 -5.763 7.144 1.00 0.00 H new ATOM 64 N ARG A 5 -13.818 -0.908 0.619 1.00 0.00 N ATOM 65 CA ARG A 5 -13.897 -0.187 -0.653 1.00 0.00 C ATOM 66 C ARG A 5 -14.651 1.152 -0.528 1.00 0.00 C ATOM 67 O ARG A 5 -15.146 1.682 -1.520 1.00 0.00 O ATOM 68 CB ARG A 5 -14.492 -1.117 -1.726 1.00 0.00 C ATOM 69 CG ARG A 5 -13.647 -2.371 -2.022 1.00 0.00 C ATOM 70 CD ARG A 5 -12.142 -2.126 -2.174 1.00 0.00 C ATOM 71 NE ARG A 5 -11.880 -1.139 -3.222 1.00 0.00 N ATOM 72 CZ ARG A 5 -10.723 -0.955 -3.866 1.00 0.00 C ATOM 73 NH1 ARG A 5 -9.628 -1.641 -3.552 1.00 0.00 N ATOM 74 NH2 ARG A 5 -10.659 -0.072 -4.857 1.00 0.00 N ATOM 0 H ARG A 5 -14.405 -1.742 0.641 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.890 0.092 -0.963 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.486 -1.431 -1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.617 -0.552 -2.650 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.802 -3.091 -1.219 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.018 -2.831 -2.938 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.728 -1.777 -1.228 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.639 -3.062 -2.416 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.656 -0.532 -3.487 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.656 -2.331 -2.801 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.760 -1.478 -4.062 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.489 0.459 -5.121 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.780 0.075 -5.354 1.00 0.00 H new ATOM 88 N ARG A 6 -14.728 1.700 0.691 1.00 0.00 N ATOM 89 CA ARG A 6 -15.270 3.005 1.018 1.00 0.00 C ATOM 90 C ARG A 6 -14.317 4.095 0.550 1.00 0.00 C ATOM 91 O ARG A 6 -13.127 3.854 0.387 1.00 0.00 O ATOM 92 CB ARG A 6 -15.480 3.135 2.535 1.00 0.00 C ATOM 93 CG ARG A 6 -16.258 1.975 3.157 1.00 0.00 C ATOM 94 CD ARG A 6 -17.624 1.697 2.533 1.00 0.00 C ATOM 95 NE ARG A 6 -17.540 0.747 1.421 1.00 0.00 N ATOM 96 CZ ARG A 6 -18.025 0.931 0.187 1.00 0.00 C ATOM 97 NH1 ARG A 6 -18.588 2.076 -0.190 1.00 0.00 N ATOM 98 NH2 ARG A 6 -17.945 -0.060 -0.693 1.00 0.00 N ATOM 0 H ARG A 6 -14.391 1.207 1.518 1.00 0.00 H new ATOM 0 HA ARG A 6 -16.230 3.115 0.513 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.507 3.209 3.021 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -16.010 4.065 2.740 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.652 1.072 3.083 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -16.397 2.180 4.219 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -18.297 1.303 3.295 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -18.057 2.632 2.178 1.00 0.00 H new ATOM 0 HE ARG A 6 -17.067 -0.138 1.604 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -18.661 2.850 0.470 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -18.947 2.180 -1.139 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.518 -0.947 -0.425 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -18.310 0.066 -1.637 1.00 0.00 H new ATOM 112 N ASP A 7 -14.845 5.306 0.399 1.00 0.00 N ATOM 113 CA ASP A 7 -14.091 6.526 0.142 1.00 0.00 C ATOM 114 C ASP A 7 -13.264 6.988 1.347 1.00 0.00 C ATOM 115 O ASP A 7 -12.284 7.699 1.170 1.00 0.00 O ATOM 116 CB ASP A 7 -15.091 7.619 -0.261 1.00 0.00 C ATOM 117 CG ASP A 7 -16.043 8.066 0.852 1.00 0.00 C ATOM 118 OD1 ASP A 7 -16.506 7.213 1.632 1.00 0.00 O ATOM 119 OD2 ASP A 7 -16.323 9.281 0.902 1.00 0.00 O ATOM 0 H ASP A 7 -15.850 5.469 0.455 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.375 6.326 -0.655 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.535 8.488 -0.614 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -15.683 7.257 -1.102 1.00 0.00 H new ATOM 124 N SER A 8 -13.667 6.609 2.563 1.00 0.00 N ATOM 125 CA SER A 8 -13.137 7.115 3.821 1.00 0.00 C ATOM 126 C SER A 8 -11.785 6.484 4.199 1.00 0.00 C ATOM 127 O SER A 8 -11.661 5.835 5.231 1.00 0.00 O ATOM 128 CB SER A 8 -14.197 6.914 4.912 1.00 0.00 C ATOM 129 OG SER A 8 -15.379 7.615 4.591 1.00 0.00 O ATOM 0 H SER A 8 -14.401 5.913 2.697 1.00 0.00 H new ATOM 0 HA SER A 8 -12.926 8.179 3.710 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.416 5.852 5.022 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.811 7.261 5.870 1.00 0.00 H new ATOM 0 HG SER A 8 -16.045 7.474 5.296 1.00 0.00 H new ATOM 135 N GLY A 9 -10.746 6.676 3.384 1.00 0.00 N ATOM 136 CA GLY A 9 -9.375 6.355 3.718 1.00 0.00 C ATOM 137 C GLY A 9 -8.516 6.913 2.584 1.00 0.00 C ATOM 138 O GLY A 9 -8.620 8.099 2.292 1.00 0.00 O ATOM 0 H GLY A 9 -10.848 7.071 2.449 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.093 6.798 4.673 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.240 5.278 3.814 1.00 0.00 H new ATOM 142 N TYR A 10 -7.697 6.118 1.894 1.00 0.00 N ATOM 143 CA TYR A 10 -7.510 4.697 2.068 1.00 0.00 C ATOM 144 C TYR A 10 -6.297 4.200 1.301 1.00 0.00 C ATOM 145 O TYR A 10 -6.029 4.660 0.193 1.00 0.00 O ATOM 146 CB TYR A 10 -8.733 3.935 1.548 1.00 0.00 C ATOM 147 CG TYR A 10 -9.370 3.035 2.573 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.588 2.179 3.370 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.758 3.104 2.762 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.191 1.395 4.359 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.370 2.314 3.740 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.589 1.451 4.539 1.00 0.00 C ATOM 153 OH TYR A 10 -11.174 0.712 5.517 1.00 0.00 O ATOM 0 H TYR A 10 -7.109 6.488 1.147 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.367 4.521 3.134 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.475 4.653 1.198 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.437 3.336 0.687 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.520 2.127 3.218 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.354 3.767 2.152 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.589 0.750 4.982 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.439 2.364 3.884 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.142 0.865 5.508 1.00 0.00 H new ATOM 163 N GLU A 11 -5.681 3.154 1.853 1.00 0.00 N ATOM 164 CA GLU A 11 -4.984 2.141 1.092 1.00 0.00 C ATOM 165 C GLU A 11 -5.450 0.765 1.599 1.00 0.00 C ATOM 166 O GLU A 11 -4.874 0.186 2.521 1.00 0.00 O ATOM 167 CB GLU A 11 -3.482 2.351 1.243 1.00 0.00 C ATOM 168 CG GLU A 11 -2.736 1.577 0.157 1.00 0.00 C ATOM 169 CD GLU A 11 -1.277 1.396 0.529 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.674 2.345 1.055 1.00 0.00 O ATOM 171 OE2 GLU A 11 -0.775 0.274 0.308 1.00 0.00 O ATOM 0 H GLU A 11 -5.658 2.993 2.860 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.208 2.203 0.027 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.246 3.413 1.172 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.157 2.017 2.228 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.203 0.603 0.013 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.811 2.109 -0.791 1.00 0.00 H new ATOM 178 N VAL A 12 -6.530 0.261 0.994 1.00 0.00 N ATOM 179 CA VAL A 12 -7.294 -0.920 1.393 1.00 0.00 C ATOM 180 C VAL A 12 -6.452 -2.197 1.465 1.00 0.00 C ATOM 181 O VAL A 12 -6.847 -3.133 2.158 1.00 0.00 O ATOM 182 CB VAL A 12 -8.499 -1.082 0.438 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.256 -2.406 0.634 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.487 0.064 0.686 1.00 0.00 C ATOM 0 H VAL A 12 -6.917 0.698 0.158 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.648 -0.762 2.412 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.100 -1.072 -0.576 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.089 -2.456 -0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.580 -3.242 0.454 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.636 -2.460 1.654 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.341 -0.041 0.017 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.830 0.031 1.720 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -8.993 1.017 0.497 1.00 0.00 H new ATOM 194 N HIS A 13 -5.292 -2.247 0.798 1.00 0.00 N ATOM 195 CA HIS A 13 -4.450 -3.429 0.801 1.00 0.00 C ATOM 196 C HIS A 13 -3.993 -3.765 2.222 1.00 0.00 C ATOM 197 O HIS A 13 -3.986 -4.935 2.600 1.00 0.00 O ATOM 198 CB HIS A 13 -3.245 -3.217 -0.122 1.00 0.00 C ATOM 199 CG HIS A 13 -2.483 -4.490 -0.388 1.00 0.00 C ATOM 200 ND1 HIS A 13 -1.862 -5.275 0.551 1.00 0.00 N ATOM 201 CD2 HIS A 13 -2.364 -5.141 -1.585 1.00 0.00 C ATOM 202 CE1 HIS A 13 -1.415 -6.384 -0.050 1.00 0.00 C ATOM 203 NE2 HIS A 13 -1.707 -6.353 -1.357 1.00 0.00 N ATOM 0 H HIS A 13 -4.921 -1.472 0.248 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.031 -4.273 0.428 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.587 -2.799 -1.069 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.574 -2.484 0.326 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.717 -4.781 -2.540 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.894 -7.189 0.447 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.492 -7.071 -2.048 1.00 0.00 H new ATOM 211 N HIS A 14 -3.670 -2.736 3.017 1.00 0.00 N ATOM 212 CA HIS A 14 -3.294 -2.911 4.412 1.00 0.00 C ATOM 213 C HIS A 14 -4.490 -3.236 5.290 1.00 0.00 C ATOM 214 O HIS A 14 -4.299 -3.872 6.317 1.00 0.00 O ATOM 215 CB HIS A 14 -2.614 -1.645 4.927 1.00 0.00 C ATOM 216 CG HIS A 14 -1.337 -1.371 4.195 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.328 -2.273 3.963 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.006 -0.219 3.550 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.591 -1.677 3.195 1.00 0.00 C ATOM 220 NE2 HIS A 14 0.231 -0.414 2.940 1.00 0.00 N ATOM 0 H HIS A 14 -3.664 -1.765 2.705 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.606 -3.755 4.461 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.289 -0.797 4.814 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.409 -1.749 5.992 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.286 -3.230 4.315 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.597 0.685 3.517 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.493 -2.147 2.833 1.00 0.00 H new ATOM 228 N GLN A 15 -5.702 -2.826 4.908 1.00 0.00 N ATOM 229 CA GLN A 15 -6.899 -3.079 5.673 1.00 0.00 C ATOM 230 C GLN A 15 -7.256 -4.561 5.661 1.00 0.00 C ATOM 231 O GLN A 15 -7.563 -5.107 6.712 1.00 0.00 O ATOM 232 CB GLN A 15 -8.018 -2.207 5.100 1.00 0.00 C ATOM 233 CG GLN A 15 -9.184 -2.000 6.065 1.00 0.00 C ATOM 234 CD GLN A 15 -8.860 -1.135 7.284 1.00 0.00 C ATOM 235 OE1 GLN A 15 -7.711 -0.842 7.580 1.00 0.00 O ATOM 236 NE2 GLN A 15 -9.871 -0.697 8.018 1.00 0.00 N ATOM 0 H GLN A 15 -5.869 -2.304 4.048 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.743 -2.819 6.720 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.607 -1.236 4.826 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.392 -2.665 4.184 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.011 -1.542 5.521 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.530 -2.975 6.410 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.828 -0.944 7.767 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.693 -0.112 8.835 1.00 0.00 H new ATOM 245 N LYS A 16 -7.160 -5.209 4.496 1.00 0.00 N ATOM 246 CA LYS A 16 -7.537 -6.601 4.265 1.00 0.00 C ATOM 247 C LYS A 16 -6.656 -7.582 5.041 1.00 0.00 C ATOM 248 O LYS A 16 -5.468 -7.351 5.218 1.00 0.00 O ATOM 249 CB LYS A 16 -7.417 -6.892 2.767 1.00 0.00 C ATOM 250 CG LYS A 16 -8.480 -6.148 1.948 1.00 0.00 C ATOM 251 CD LYS A 16 -8.154 -6.183 0.455 1.00 0.00 C ATOM 252 CE LYS A 16 -8.157 -7.616 -0.074 1.00 0.00 C ATOM 253 NZ LYS A 16 -8.050 -7.639 -1.537 1.00 0.00 N ATOM 0 H LYS A 16 -6.802 -4.756 3.655 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.560 -6.738 4.616 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.425 -6.603 2.420 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.514 -7.964 2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.457 -6.600 2.120 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.543 -5.113 2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.884 -5.588 -0.094 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.178 -5.730 0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.326 -8.170 0.363 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.073 -8.119 0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.901 -8.617 -1.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.926 -7.267 -1.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.247 -7.050 -1.836 1.00 0.00 H new HETATM 267 N NH2 A 17 -7.214 -8.713 5.472 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 19.335 3.915 -2.605 1.00 0.00 C HETATM 272 O ACE B 0 19.601 2.725 -2.476 1.00 0.00 O HETATM 273 CH3 ACE B 0 20.459 4.942 -2.584 1.00 0.00 C HETATM 0 H1 ACE B 0 20.471 5.488 -3.527 1.00 0.00 H new HETATM 0 H2 ACE B 0 20.298 5.640 -1.763 1.00 0.00 H new HETATM 0 H3 ACE B 0 21.414 4.434 -2.447 1.00 0.00 H new ATOM 277 N ASP B 1 18.086 4.378 -2.756 1.00 0.00 N ATOM 278 CA ASP B 1 16.862 3.585 -2.588 1.00 0.00 C ATOM 279 C ASP B 1 16.707 2.429 -3.572 1.00 0.00 C ATOM 280 O ASP B 1 15.771 1.648 -3.443 1.00 0.00 O ATOM 281 CB ASP B 1 15.662 4.511 -2.724 1.00 0.00 C ATOM 282 CG ASP B 1 15.596 5.114 -4.117 1.00 0.00 C ATOM 283 OD1 ASP B 1 15.245 4.367 -5.045 1.00 0.00 O ATOM 284 OD2 ASP B 1 15.943 6.308 -4.250 1.00 0.00 O ATOM 0 H ASP B 1 17.895 5.348 -3.007 1.00 0.00 H new ATOM 0 HA ASP B 1 16.928 3.130 -1.600 1.00 0.00 H new ATOM 0 HB2 ASP B 1 14.746 3.957 -2.520 1.00 0.00 H new ATOM 0 HB3 ASP B 1 15.726 5.307 -1.982 1.00 0.00 H new ATOM 289 N ALA B 2 17.622 2.348 -4.538 1.00 0.00 N ATOM 290 CA ALA B 2 17.957 1.172 -5.316 1.00 0.00 C ATOM 291 C ALA B 2 17.972 -0.089 -4.450 1.00 0.00 C ATOM 292 O ALA B 2 17.417 -1.103 -4.850 1.00 0.00 O ATOM 293 CB ALA B 2 19.349 1.419 -5.892 1.00 0.00 C ATOM 0 H ALA B 2 18.180 3.157 -4.809 1.00 0.00 H new ATOM 0 HA ALA B 2 17.214 1.012 -6.097 1.00 0.00 H new ATOM 0 HB1 ALA B 2 19.653 0.560 -6.490 1.00 0.00 H new ATOM 0 HB2 ALA B 2 19.330 2.310 -6.520 1.00 0.00 H new ATOM 0 HB3 ALA B 2 20.059 1.564 -5.078 1.00 0.00 H new ATOM 299 N GLU B 3 18.542 0.001 -3.243 1.00 0.00 N ATOM 300 CA GLU B 3 18.554 -1.051 -2.236 1.00 0.00 C ATOM 301 C GLU B 3 17.159 -1.520 -1.814 1.00 0.00 C ATOM 302 O GLU B 3 17.042 -2.629 -1.323 1.00 0.00 O ATOM 303 CB GLU B 3 19.322 -0.543 -1.015 1.00 0.00 C ATOM 304 CG GLU B 3 18.501 0.511 -0.258 1.00 0.00 C ATOM 305 CD GLU B 3 19.349 1.273 0.731 1.00 0.00 C ATOM 306 OE1 GLU B 3 20.164 0.655 1.408 1.00 0.00 O ATOM 307 OE2 GLU B 3 19.181 2.522 0.778 1.00 0.00 O ATOM 0 H GLU B 3 19.025 0.845 -2.935 1.00 0.00 H new ATOM 0 HA GLU B 3 19.039 -1.920 -2.680 1.00 0.00 H new ATOM 0 HB2 GLU B 3 19.553 -1.377 -0.352 1.00 0.00 H new ATOM 0 HB3 GLU B 3 20.273 -0.113 -1.330 1.00 0.00 H new ATOM 0 HG2 GLU B 3 18.058 1.207 -0.970 1.00 0.00 H new ATOM 0 HG3 GLU B 3 17.679 0.024 0.266 1.00 0.00 H new ATOM 314 N PHE B 4 16.112 -0.708 -1.974 1.00 0.00 N ATOM 315 CA PHE B 4 14.731 -1.101 -1.715 1.00 0.00 C ATOM 316 C PHE B 4 13.960 -1.404 -2.989 1.00 0.00 C ATOM 317 O PHE B 4 12.898 -2.008 -2.898 1.00 0.00 O ATOM 318 CB PHE B 4 14.016 0.006 -0.949 1.00 0.00 C ATOM 319 CG PHE B 4 14.786 0.498 0.250 1.00 0.00 C ATOM 320 CD1 PHE B 4 15.121 -0.388 1.289 1.00 0.00 C ATOM 321 CD2 PHE B 4 15.183 1.842 0.313 1.00 0.00 C ATOM 322 CE1 PHE B 4 15.813 0.088 2.414 1.00 0.00 C ATOM 323 CE2 PHE B 4 15.881 2.312 1.433 1.00 0.00 C ATOM 324 CZ PHE B 4 16.174 1.443 2.496 1.00 0.00 C ATOM 0 H PHE B 4 16.205 0.257 -2.293 1.00 0.00 H new ATOM 0 HA PHE B 4 14.765 -2.017 -1.125 1.00 0.00 H new ATOM 0 HB2 PHE B 4 13.832 0.843 -1.622 1.00 0.00 H new ATOM 0 HB3 PHE B 4 13.043 -0.359 -0.622 1.00 0.00 H new ATOM 0 HD1 PHE B 4 14.847 -1.431 1.222 1.00 0.00 H new ATOM 0 HD2 PHE B 4 14.951 2.513 -0.501 1.00 0.00 H new ATOM 0 HE1 PHE B 4 16.068 -0.588 3.217 1.00 0.00 H new ATOM 0 HE2 PHE B 4 16.194 3.345 1.479 1.00 0.00 H new ATOM 0 HZ PHE B 4 16.677 1.816 3.376 1.00 0.00 H new ATOM 334 N ARG B 5 14.486 -1.040 -4.167 1.00 0.00 N ATOM 335 CA ARG B 5 13.899 -1.382 -5.455 1.00 0.00 C ATOM 336 C ARG B 5 14.161 -2.849 -5.835 1.00 0.00 C ATOM 337 O ARG B 5 14.201 -3.195 -7.010 1.00 0.00 O ATOM 338 CB ARG B 5 14.354 -0.377 -6.524 1.00 0.00 C ATOM 339 CG ARG B 5 13.980 1.094 -6.255 1.00 0.00 C ATOM 340 CD ARG B 5 12.626 1.334 -5.572 1.00 0.00 C ATOM 341 NE ARG B 5 11.528 0.730 -6.332 1.00 0.00 N ATOM 342 CZ ARG B 5 10.245 1.102 -6.312 1.00 0.00 C ATOM 343 NH1 ARG B 5 9.828 2.172 -5.634 1.00 0.00 N ATOM 344 NH2 ARG B 5 9.361 0.380 -6.998 1.00 0.00 N ATOM 0 H ARG B 5 15.343 -0.492 -4.245 1.00 0.00 H new ATOM 0 HA ARG B 5 12.814 -1.301 -5.382 1.00 0.00 H new ATOM 0 HB2 ARG B 5 15.437 -0.446 -6.624 1.00 0.00 H new ATOM 0 HB3 ARG B 5 13.926 -0.673 -7.482 1.00 0.00 H new ATOM 0 HG2 ARG B 5 14.760 1.538 -5.636 1.00 0.00 H new ATOM 0 HG3 ARG B 5 13.984 1.628 -7.205 1.00 0.00 H new ATOM 0 HD2 ARG B 5 12.646 0.917 -4.565 1.00 0.00 H new ATOM 0 HD3 ARG B 5 12.453 2.405 -5.470 1.00 0.00 H new ATOM 0 HE ARG B 5 11.768 -0.055 -6.938 1.00 0.00 H new ATOM 0 HH11 ARG B 5 10.497 2.735 -5.109 1.00 0.00 H new ATOM 0 HH12 ARG B 5 8.840 2.427 -5.641 1.00 0.00 H new ATOM 0 HH21 ARG B 5 9.669 -0.438 -7.524 1.00 0.00 H new ATOM 0 HH22 ARG B 5 8.376 0.645 -6.997 1.00 0.00 H new ATOM 358 N ARG B 6 14.333 -3.716 -4.831 1.00 0.00 N ATOM 359 CA ARG B 6 14.474 -5.154 -4.953 1.00 0.00 C ATOM 360 C ARG B 6 13.134 -5.799 -5.283 1.00 0.00 C ATOM 361 O ARG B 6 12.080 -5.278 -4.929 1.00 0.00 O ATOM 362 CB ARG B 6 15.004 -5.731 -3.633 1.00 0.00 C ATOM 363 CG ARG B 6 16.287 -5.063 -3.130 1.00 0.00 C ATOM 364 CD ARG B 6 17.488 -5.154 -4.075 1.00 0.00 C ATOM 365 NE ARG B 6 17.558 -4.009 -4.998 1.00 0.00 N ATOM 366 CZ ARG B 6 17.571 -4.047 -6.342 1.00 0.00 C ATOM 367 NH1 ARG B 6 17.553 -5.191 -7.023 1.00 0.00 N ATOM 368 NH2 ARG B 6 17.598 -2.911 -7.040 1.00 0.00 N ATOM 0 H ARG B 6 14.379 -3.406 -3.860 1.00 0.00 H new ATOM 0 HA ARG B 6 15.175 -5.367 -5.760 1.00 0.00 H new ATOM 0 HB2 ARG B 6 14.232 -5.632 -2.870 1.00 0.00 H new ATOM 0 HB3 ARG B 6 15.189 -6.797 -3.763 1.00 0.00 H new ATOM 0 HG2 ARG B 6 16.077 -4.011 -2.937 1.00 0.00 H new ATOM 0 HG3 ARG B 6 16.561 -5.514 -2.176 1.00 0.00 H new ATOM 0 HD2 ARG B 6 18.406 -5.203 -3.489 1.00 0.00 H new ATOM 0 HD3 ARG B 6 17.427 -6.078 -4.649 1.00 0.00 H new ATOM 0 HE ARG B 6 17.601 -3.084 -4.570 1.00 0.00 H new ATOM 0 HH11 ARG B 6 17.528 -6.081 -6.525 1.00 0.00 H new ATOM 0 HH12 ARG B 6 17.564 -5.178 -8.043 1.00 0.00 H new ATOM 0 HH21 ARG B 6 17.609 -2.014 -6.554 1.00 0.00 H new ATOM 0 HH22 ARG B 6 17.608 -2.939 -8.060 1.00 0.00 H new ATOM 382 N ASP B 7 13.173 -6.981 -5.894 1.00 0.00 N ATOM 383 CA ASP B 7 11.989 -7.796 -6.142 1.00 0.00 C ATOM 384 C ASP B 7 11.343 -8.319 -4.840 1.00 0.00 C ATOM 385 O ASP B 7 10.214 -8.801 -4.862 1.00 0.00 O ATOM 386 CB ASP B 7 12.424 -8.944 -7.054 1.00 0.00 C ATOM 387 CG ASP B 7 11.227 -9.630 -7.685 1.00 0.00 C ATOM 388 OD1 ASP B 7 10.683 -10.542 -7.040 1.00 0.00 O ATOM 389 OD2 ASP B 7 10.863 -9.221 -8.806 1.00 0.00 O ATOM 0 H ASP B 7 14.037 -7.403 -6.234 1.00 0.00 H new ATOM 0 HA ASP B 7 11.216 -7.191 -6.617 1.00 0.00 H new ATOM 0 HB2 ASP B 7 13.081 -8.562 -7.836 1.00 0.00 H new ATOM 0 HB3 ASP B 7 13.001 -9.669 -6.480 1.00 0.00 H new ATOM 394 N SER B 8 12.057 -8.226 -3.711 1.00 0.00 N ATOM 395 CA SER B 8 11.794 -8.947 -2.474 1.00 0.00 C ATOM 396 C SER B 8 10.484 -8.634 -1.749 1.00 0.00 C ATOM 397 O SER B 8 10.133 -9.396 -0.850 1.00 0.00 O ATOM 398 CB SER B 8 12.946 -8.671 -1.504 1.00 0.00 C ATOM 399 OG SER B 8 14.135 -9.241 -1.986 1.00 0.00 O ATOM 0 H SER B 8 12.871 -7.615 -3.639 1.00 0.00 H new ATOM 0 HA SER B 8 11.703 -9.989 -2.779 1.00 0.00 H new ATOM 0 HB2 SER B 8 13.075 -7.596 -1.378 1.00 0.00 H new ATOM 0 HB3 SER B 8 12.710 -9.081 -0.522 1.00 0.00 H new ATOM 0 HG SER B 8 14.864 -9.056 -1.358 1.00 0.00 H new ATOM 405 N GLY B 9 9.777 -7.548 -2.088 1.00 0.00 N ATOM 406 CA GLY B 9 8.563 -7.124 -1.419 1.00 0.00 C ATOM 407 C GLY B 9 7.493 -6.941 -2.489 1.00 0.00 C ATOM 408 O GLY B 9 7.284 -7.841 -3.288 1.00 0.00 O ATOM 0 H GLY B 9 10.049 -6.932 -2.855 1.00 0.00 H new ATOM 0 HA2 GLY B 9 8.249 -7.867 -0.686 1.00 0.00 H new ATOM 0 HA3 GLY B 9 8.728 -6.192 -0.878 1.00 0.00 H new ATOM 412 N TYR B 10 6.807 -5.804 -2.585 1.00 0.00 N ATOM 413 CA TYR B 10 7.126 -4.554 -1.940 1.00 0.00 C ATOM 414 C TYR B 10 6.012 -3.539 -2.124 1.00 0.00 C ATOM 415 O TYR B 10 5.320 -3.512 -3.139 1.00 0.00 O ATOM 416 CB TYR B 10 8.396 -3.971 -2.578 1.00 0.00 C ATOM 417 CG TYR B 10 9.526 -3.737 -1.612 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.343 -2.949 -0.463 1.00 0.00 C ATOM 419 CD2 TYR B 10 10.779 -4.298 -1.887 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.413 -2.720 0.411 1.00 0.00 C ATOM 421 CE2 TYR B 10 11.860 -4.042 -1.039 1.00 0.00 C ATOM 422 CZ TYR B 10 11.688 -3.248 0.114 1.00 0.00 C ATOM 423 OH TYR B 10 12.745 -3.013 0.941 1.00 0.00 O ATOM 0 H TYR B 10 5.963 -5.738 -3.153 1.00 0.00 H new ATOM 0 HA TYR B 10 7.265 -4.750 -0.877 1.00 0.00 H new ATOM 0 HB2 TYR B 10 8.738 -4.648 -3.361 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.145 -3.026 -3.060 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.375 -2.519 -0.253 1.00 0.00 H new ATOM 0 HD2 TYR B 10 10.910 -4.928 -2.754 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.263 -2.141 1.310 1.00 0.00 H new ATOM 0 HE2 TYR B 10 12.832 -4.454 -1.268 1.00 0.00 H new ATOM 0 HH TYR B 10 12.543 -2.249 1.521 1.00 0.00 H new ATOM 433 N GLU B 11 5.984 -2.610 -1.178 1.00 0.00 N ATOM 434 CA GLU B 11 5.518 -1.265 -1.368 1.00 0.00 C ATOM 435 C GLU B 11 6.568 -0.359 -0.722 1.00 0.00 C ATOM 436 O GLU B 11 6.550 -0.127 0.487 1.00 0.00 O ATOM 437 CB GLU B 11 4.150 -1.152 -0.722 1.00 0.00 C ATOM 438 CG GLU B 11 3.558 0.241 -0.948 1.00 0.00 C ATOM 439 CD GLU B 11 2.343 0.470 -0.074 1.00 0.00 C ATOM 440 OE1 GLU B 11 2.000 -0.391 0.741 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.774 1.581 -0.189 1.00 0.00 O ATOM 0 H GLU B 11 6.300 -2.791 -0.225 1.00 0.00 H new ATOM 0 HA GLU B 11 5.402 -0.977 -2.413 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.483 -1.908 -1.137 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.230 -1.350 0.347 1.00 0.00 H new ATOM 0 HG2 GLU B 11 4.312 0.998 -0.732 1.00 0.00 H new ATOM 0 HG3 GLU B 11 3.282 0.356 -1.996 1.00 0.00 H new ATOM 448 N VAL B 12 7.513 0.105 -1.546 1.00 0.00 N ATOM 449 CA VAL B 12 8.716 0.806 -1.125 1.00 0.00 C ATOM 450 C VAL B 12 8.392 2.174 -0.519 1.00 0.00 C ATOM 451 O VAL B 12 9.075 2.590 0.417 1.00 0.00 O ATOM 452 CB VAL B 12 9.691 0.925 -2.311 1.00 0.00 C ATOM 453 CG1 VAL B 12 10.883 1.830 -1.980 1.00 0.00 C ATOM 454 CG2 VAL B 12 10.248 -0.453 -2.681 1.00 0.00 C ATOM 0 H VAL B 12 7.453 -0.004 -2.558 1.00 0.00 H new ATOM 0 HA VAL B 12 9.197 0.226 -0.338 1.00 0.00 H new ATOM 0 HB VAL B 12 9.126 1.355 -3.138 1.00 0.00 H new ATOM 0 HG11 VAL B 12 11.547 1.887 -2.843 1.00 0.00 H new ATOM 0 HG12 VAL B 12 10.524 2.829 -1.731 1.00 0.00 H new ATOM 0 HG13 VAL B 12 11.427 1.418 -1.130 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.936 -0.354 -3.521 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.778 -0.873 -1.826 1.00 0.00 H new ATOM 0 HG23 VAL B 12 9.428 -1.114 -2.960 1.00 0.00 H new ATOM 464 N HIS B 13 7.379 2.876 -1.051 1.00 0.00 N ATOM 465 CA HIS B 13 7.207 4.298 -0.785 1.00 0.00 C ATOM 466 C HIS B 13 6.793 4.608 0.650 1.00 0.00 C ATOM 467 O HIS B 13 6.999 5.735 1.082 1.00 0.00 O ATOM 468 CB HIS B 13 6.220 4.935 -1.767 1.00 0.00 C ATOM 469 CG HIS B 13 4.768 4.815 -1.381 1.00 0.00 C ATOM 470 ND1 HIS B 13 4.098 5.600 -0.480 1.00 0.00 N flip ATOM 471 CD2 HIS B 13 3.854 3.937 -1.903 1.00 0.00 C flip ATOM 472 CE1 HIS B 13 2.769 5.182 -0.446 1.00 0.00 C flip ATOM 473 NE2 HIS B 13 2.668 4.190 -1.337 1.00 0.00 N flip ATOM 0 H HIS B 13 6.671 2.475 -1.666 1.00 0.00 H new ATOM 0 HA HIS B 13 8.193 4.739 -0.929 1.00 0.00 H new ATOM 0 HB2 HIS B 13 6.466 5.992 -1.872 1.00 0.00 H new ATOM 0 HB3 HIS B 13 6.359 4.477 -2.746 1.00 0.00 H new ATOM 0 HD2 HIS B 13 4.056 3.175 -2.641 1.00 0.00 H new ATOM 0 HE1 HIS B 13 1.980 5.579 0.175 1.00 0.00 H new ATOM 0 HE2 HIS B 13 1.804 3.694 -1.556 1.00 0.00 H new ATOM 481 N HIS B 14 6.242 3.636 1.383 1.00 0.00 N ATOM 482 CA HIS B 14 6.111 3.711 2.831 1.00 0.00 C ATOM 483 C HIS B 14 6.277 2.303 3.408 1.00 0.00 C ATOM 484 O HIS B 14 5.430 1.804 4.145 1.00 0.00 O ATOM 485 CB HIS B 14 4.854 4.494 3.267 1.00 0.00 C ATOM 486 CG HIS B 14 3.543 3.755 3.229 1.00 0.00 C ATOM 487 ND1 HIS B 14 2.690 3.587 4.293 1.00 0.00 N ATOM 488 CD2 HIS B 14 3.010 3.071 2.175 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.678 2.805 3.891 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.818 2.479 2.599 1.00 0.00 N ATOM 0 H HIS B 14 5.874 2.773 0.982 1.00 0.00 H new ATOM 0 HA HIS B 14 6.909 4.313 3.266 1.00 0.00 H new ATOM 0 HB2 HIS B 14 5.013 4.851 4.285 1.00 0.00 H new ATOM 0 HB3 HIS B 14 4.765 5.375 2.631 1.00 0.00 H new ATOM 0 HD1 HIS B 14 2.806 3.987 5.224 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.436 3.000 1.185 1.00 0.00 H new ATOM 0 HE1 HIS B 14 0.863 2.482 4.521 1.00 0.00 H new ATOM 498 N GLN B 15 7.391 1.660 3.030 1.00 0.00 N ATOM 499 CA GLN B 15 7.794 0.333 3.468 1.00 0.00 C ATOM 500 C GLN B 15 7.865 0.222 4.990 1.00 0.00 C ATOM 501 O GLN B 15 7.928 1.224 5.698 1.00 0.00 O ATOM 502 CB GLN B 15 9.140 -0.043 2.832 1.00 0.00 C ATOM 503 CG GLN B 15 10.299 0.905 3.180 1.00 0.00 C ATOM 504 CD GLN B 15 11.627 0.445 2.577 1.00 0.00 C ATOM 505 OE1 GLN B 15 11.960 -0.734 2.584 1.00 0.00 O ATOM 506 NE2 GLN B 15 12.414 1.373 2.055 1.00 0.00 N ATOM 0 H GLN B 15 8.059 2.077 2.382 1.00 0.00 H new ATOM 0 HA GLN B 15 7.030 -0.370 3.136 1.00 0.00 H new ATOM 0 HB2 GLN B 15 9.406 -1.052 3.147 1.00 0.00 H new ATOM 0 HB3 GLN B 15 9.021 -0.068 1.749 1.00 0.00 H new ATOM 0 HG2 GLN B 15 10.067 1.907 2.819 1.00 0.00 H new ATOM 0 HG3 GLN B 15 10.398 0.971 4.263 1.00 0.00 H new ATOM 0 HE21 GLN B 15 12.121 2.350 2.057 1.00 0.00 H new ATOM 0 HE22 GLN B 15 13.313 1.111 1.650 1.00 0.00 H new ATOM 515 N LYS B 16 7.880 -1.016 5.483 1.00 0.00 N ATOM 516 CA LYS B 16 7.977 -1.320 6.903 1.00 0.00 C ATOM 517 C LYS B 16 9.418 -1.234 7.405 1.00 0.00 C ATOM 518 O LYS B 16 10.358 -1.154 6.618 1.00 0.00 O ATOM 519 CB LYS B 16 7.357 -2.695 7.172 1.00 0.00 C ATOM 520 CG LYS B 16 5.849 -2.608 6.927 1.00 0.00 C ATOM 521 CD LYS B 16 5.129 -3.802 7.531 1.00 0.00 C ATOM 522 CE LYS B 16 3.634 -3.556 7.382 1.00 0.00 C ATOM 523 NZ LYS B 16 2.875 -4.576 8.097 1.00 0.00 N ATOM 0 H LYS B 16 7.824 -1.847 4.894 1.00 0.00 H new ATOM 0 HA LYS B 16 7.418 -0.570 7.462 1.00 0.00 H new ATOM 0 HB2 LYS B 16 7.803 -3.445 6.519 1.00 0.00 H new ATOM 0 HB3 LYS B 16 7.556 -3.006 8.198 1.00 0.00 H new ATOM 0 HG2 LYS B 16 5.459 -1.687 7.360 1.00 0.00 H new ATOM 0 HG3 LYS B 16 5.653 -2.565 5.856 1.00 0.00 H new ATOM 0 HD2 LYS B 16 5.419 -4.722 7.023 1.00 0.00 H new ATOM 0 HD3 LYS B 16 5.396 -3.920 8.581 1.00 0.00 H new ATOM 0 HE2 LYS B 16 3.382 -2.569 7.769 1.00 0.00 H new ATOM 0 HE3 LYS B 16 3.361 -3.564 6.327 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 1.857 -4.394 7.985 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 3.103 -5.514 7.710 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 3.123 -4.549 9.107 1.00 0.00 H new HETATM 537 N NH2 B 17 9.597 -1.238 8.725 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.781 1.013 1.550 1.00 0.00 ZN