USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 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 Set 1.1: A 14 HIS : no HE2:sc= -0.204 K(o=0.037,f=-1.2) USER MOD Set 1.2: B 14 HIS : no HD1:sc= 0.241 K(o=0.037,f=-1.5) USER MOD Single : A 1 ASP N :NH3+ 138:sc= 0.0712 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0407 X(o=-0.041,f=-0.042) USER MOD Single : A 15 GLN :FLIP amide:sc= 0.488 F(o=-0.2,f=0.49) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 ASP N :NH3+ -166:sc= 1.07 (180deg=0.909) 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 X(o=0,f=0) USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 16 LYS NZ :NH3+ -161:sc= 0.449 (180deg=0.028) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 -12.093 -3.733 -2.388 1.00 0.00 N ATOM 8 CA ASP A 1 -13.530 -3.902 -2.592 1.00 0.00 C ATOM 9 C ASP A 1 -14.228 -2.550 -2.450 1.00 0.00 C ATOM 10 O ASP A 1 -13.787 -1.732 -1.651 1.00 0.00 O ATOM 11 CB ASP A 1 -14.088 -4.886 -1.561 1.00 0.00 C ATOM 12 CG ASP A 1 -15.536 -5.239 -1.855 1.00 0.00 C ATOM 13 OD1 ASP A 1 -16.413 -4.445 -1.454 1.00 0.00 O ATOM 14 OD2 ASP A 1 -15.754 -6.296 -2.470 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.731 -4.514 -1.805 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.609 -3.735 -3.309 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.915 -2.829 -1.905 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.709 -4.297 -3.592 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.484 -5.794 -1.559 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.014 -4.451 -0.564 1.00 0.00 H new ATOM 19 N ALA A 2 -15.333 -2.345 -3.180 1.00 0.00 N ATOM 20 CA ALA A 2 -16.073 -1.088 -3.258 1.00 0.00 C ATOM 21 C ALA A 2 -16.445 -0.504 -1.899 1.00 0.00 C ATOM 22 O ALA A 2 -16.295 0.700 -1.714 1.00 0.00 O ATOM 23 CB ALA A 2 -17.350 -1.286 -4.075 1.00 0.00 C ATOM 0 H ALA A 2 -15.748 -3.081 -3.752 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.402 -0.376 -3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.897 -0.345 -4.129 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.091 -1.613 -5.082 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -17.974 -2.041 -3.597 1.00 0.00 H new ATOM 29 N GLU A 3 -16.894 -1.333 -0.948 1.00 0.00 N ATOM 30 CA GLU A 3 -17.327 -0.861 0.365 1.00 0.00 C ATOM 31 C GLU A 3 -16.183 -0.200 1.117 1.00 0.00 C ATOM 32 O GLU A 3 -16.431 0.744 1.855 1.00 0.00 O ATOM 33 CB GLU A 3 -17.853 -2.006 1.229 1.00 0.00 C ATOM 34 CG GLU A 3 -18.880 -2.854 0.496 1.00 0.00 C ATOM 35 CD GLU A 3 -19.514 -3.831 1.461 1.00 0.00 C ATOM 36 OE1 GLU A 3 -18.907 -4.894 1.704 1.00 0.00 O ATOM 37 OE2 GLU A 3 -20.584 -3.510 1.987 1.00 0.00 O ATOM 0 H GLU A 3 -16.966 -2.343 -1.070 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.124 -0.140 0.182 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.020 -2.636 1.541 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.301 -1.599 2.135 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -19.645 -2.215 0.054 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -18.403 -3.393 -0.323 1.00 0.00 H new ATOM 44 N PHE A 4 -14.953 -0.687 0.918 1.00 0.00 N ATOM 45 CA PHE A 4 -13.740 -0.164 1.534 1.00 0.00 C ATOM 46 C PHE A 4 -12.956 0.794 0.645 1.00 0.00 C ATOM 47 O PHE A 4 -12.168 1.551 1.202 1.00 0.00 O ATOM 48 CB PHE A 4 -12.855 -1.325 1.985 1.00 0.00 C ATOM 49 CG PHE A 4 -13.429 -2.027 3.192 1.00 0.00 C ATOM 50 CD1 PHE A 4 -14.385 -3.039 3.017 1.00 0.00 C ATOM 51 CD2 PHE A 4 -13.070 -1.620 4.487 1.00 0.00 C ATOM 52 CE1 PHE A 4 -14.933 -3.696 4.129 1.00 0.00 C ATOM 53 CE2 PHE A 4 -13.631 -2.267 5.603 1.00 0.00 C ATOM 54 CZ PHE A 4 -14.549 -3.316 5.427 1.00 0.00 C ATOM 0 H PHE A 4 -14.775 -1.481 0.303 1.00 0.00 H new ATOM 0 HA PHE A 4 -14.056 0.428 2.393 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.745 -2.038 1.168 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.858 -0.953 2.220 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -14.701 -3.314 2.021 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.366 -0.813 4.626 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.649 -4.492 3.988 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.355 -1.956 6.600 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.958 -3.828 6.285 1.00 0.00 H new ATOM 64 N ARG A 5 -13.189 0.818 -0.679 1.00 0.00 N ATOM 65 CA ARG A 5 -12.620 1.772 -1.632 1.00 0.00 C ATOM 66 C ARG A 5 -13.317 3.137 -1.496 1.00 0.00 C ATOM 67 O ARG A 5 -13.733 3.757 -2.473 1.00 0.00 O ATOM 68 CB ARG A 5 -12.684 1.208 -3.066 1.00 0.00 C ATOM 69 CG ARG A 5 -11.627 0.149 -3.438 1.00 0.00 C ATOM 70 CD ARG A 5 -10.163 0.560 -3.216 1.00 0.00 C ATOM 71 NE ARG A 5 -9.875 1.939 -3.634 1.00 0.00 N ATOM 72 CZ ARG A 5 -9.509 2.369 -4.849 1.00 0.00 C ATOM 73 NH1 ARG A 5 -9.373 1.545 -5.888 1.00 0.00 N ATOM 74 NH2 ARG A 5 -9.270 3.668 -5.022 1.00 0.00 N ATOM 0 H ARG A 5 -13.806 0.142 -1.128 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.565 1.928 -1.405 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.671 0.772 -3.217 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.593 2.040 -3.764 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.824 -0.753 -2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.756 -0.113 -4.488 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.918 0.450 -2.160 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.514 -0.122 -3.766 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.964 2.655 -2.913 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.550 0.547 -5.774 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.092 1.913 -6.797 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.367 4.313 -4.238 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.990 4.017 -5.938 1.00 0.00 H new ATOM 88 N ARG A 6 -13.457 3.595 -0.250 1.00 0.00 N ATOM 89 CA ARG A 6 -14.037 4.854 0.147 1.00 0.00 C ATOM 90 C ARG A 6 -13.032 5.981 -0.063 1.00 0.00 C ATOM 91 O ARG A 6 -11.822 5.801 0.047 1.00 0.00 O ATOM 92 CB ARG A 6 -14.472 4.773 1.617 1.00 0.00 C ATOM 93 CG ARG A 6 -15.485 3.657 1.908 1.00 0.00 C ATOM 94 CD ARG A 6 -16.838 3.778 1.188 1.00 0.00 C ATOM 95 NE ARG A 6 -16.813 3.270 -0.194 1.00 0.00 N ATOM 96 CZ ARG A 6 -17.320 3.889 -1.275 1.00 0.00 C ATOM 97 NH1 ARG A 6 -17.913 5.077 -1.210 1.00 0.00 N ATOM 98 NH2 ARG A 6 -17.251 3.309 -2.468 1.00 0.00 N ATOM 0 H ARG A 6 -13.143 3.050 0.553 1.00 0.00 H new ATOM 0 HA ARG A 6 -14.913 5.064 -0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.590 4.620 2.238 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -14.906 5.729 1.910 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.034 2.703 1.636 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.668 3.629 2.982 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.593 3.232 1.754 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.143 4.824 1.177 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.370 2.364 -0.346 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -17.998 5.556 -0.314 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -18.283 5.509 -2.056 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -16.813 2.393 -2.565 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -17.636 3.780 -3.287 1.00 0.00 H new ATOM 112 N ASP A 7 -13.562 7.171 -0.326 1.00 0.00 N ATOM 113 CA ASP A 7 -12.797 8.384 -0.525 1.00 0.00 C ATOM 114 C ASP A 7 -11.990 8.786 0.718 1.00 0.00 C ATOM 115 O ASP A 7 -10.973 9.461 0.598 1.00 0.00 O ATOM 116 CB ASP A 7 -13.811 9.474 -0.866 1.00 0.00 C ATOM 117 CG ASP A 7 -13.106 10.781 -1.151 1.00 0.00 C ATOM 118 OD1 ASP A 7 -12.611 10.949 -2.268 1.00 0.00 O ATOM 119 OD2 ASP A 7 -13.046 11.609 -0.215 1.00 0.00 O ATOM 0 H ASP A 7 -14.568 7.316 -0.408 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.066 8.233 -1.319 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.399 9.174 -1.734 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.508 9.603 -0.038 1.00 0.00 H new ATOM 124 N SER A 8 -12.447 8.389 1.905 1.00 0.00 N ATOM 125 CA SER A 8 -11.993 8.916 3.179 1.00 0.00 C ATOM 126 C SER A 8 -10.612 8.425 3.628 1.00 0.00 C ATOM 127 O SER A 8 -10.165 8.866 4.684 1.00 0.00 O ATOM 128 CB SER A 8 -13.048 8.567 4.229 1.00 0.00 C ATOM 129 OG SER A 8 -14.327 8.993 3.808 1.00 0.00 O ATOM 0 H SER A 8 -13.164 7.670 2.003 1.00 0.00 H new ATOM 0 HA SER A 8 -11.873 9.993 3.059 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.056 7.491 4.401 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.795 9.040 5.178 1.00 0.00 H new ATOM 0 HG SER A 8 -14.990 8.760 4.491 1.00 0.00 H new ATOM 135 N GLY A 9 -9.941 7.540 2.871 1.00 0.00 N ATOM 136 CA GLY A 9 -8.603 7.045 3.154 1.00 0.00 C ATOM 137 C GLY A 9 -7.724 7.373 1.944 1.00 0.00 C ATOM 138 O GLY A 9 -7.653 8.529 1.545 1.00 0.00 O ATOM 0 H GLY A 9 -10.337 7.143 2.019 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.204 7.512 4.055 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.622 5.970 3.334 1.00 0.00 H new ATOM 142 N TYR A 10 -7.048 6.416 1.304 1.00 0.00 N ATOM 143 CA TYR A 10 -6.997 5.008 1.612 1.00 0.00 C ATOM 144 C TYR A 10 -5.846 4.341 0.861 1.00 0.00 C ATOM 145 O TYR A 10 -5.512 4.716 -0.261 1.00 0.00 O ATOM 146 CB TYR A 10 -8.320 4.339 1.202 1.00 0.00 C ATOM 147 CG TYR A 10 -9.013 3.598 2.324 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.285 2.763 3.189 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.397 3.749 2.505 1.00 0.00 C ATOM 150 CE1 TYR A 10 -8.920 2.128 4.259 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.050 3.090 3.554 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.311 2.280 4.442 1.00 0.00 C ATOM 153 OH TYR A 10 -10.930 1.670 5.489 1.00 0.00 O ATOM 0 H TYR A 10 -6.477 6.639 0.489 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.840 4.892 2.684 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.995 5.102 0.814 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.125 3.642 0.387 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.228 2.611 3.025 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.961 4.377 1.831 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.347 1.522 4.945 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.116 3.201 3.683 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.887 1.878 5.469 1.00 0.00 H new ATOM 163 N GLU A 11 -5.326 3.276 1.467 1.00 0.00 N ATOM 164 CA GLU A 11 -4.589 2.218 0.822 1.00 0.00 C ATOM 165 C GLU A 11 -5.238 0.914 1.316 1.00 0.00 C ATOM 166 O GLU A 11 -4.789 0.315 2.291 1.00 0.00 O ATOM 167 CB GLU A 11 -3.102 2.351 1.185 1.00 0.00 C ATOM 168 CG GLU A 11 -2.238 1.444 0.298 1.00 0.00 C ATOM 169 CD GLU A 11 -1.106 0.765 1.048 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.360 1.468 1.741 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.010 -0.478 0.961 1.00 0.00 O ATOM 0 H GLU A 11 -5.418 3.130 2.472 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.627 2.248 -0.267 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.786 3.388 1.068 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.955 2.089 2.233 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.872 0.682 -0.155 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.820 2.036 -0.516 1.00 0.00 H new ATOM 178 N VAL A 12 -6.347 0.522 0.668 1.00 0.00 N ATOM 179 CA VAL A 12 -7.256 -0.563 1.056 1.00 0.00 C ATOM 180 C VAL A 12 -6.601 -1.941 1.025 1.00 0.00 C ATOM 181 O VAL A 12 -7.191 -2.892 1.515 1.00 0.00 O ATOM 182 CB VAL A 12 -8.533 -0.514 0.186 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.475 -1.728 0.253 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.362 0.679 0.640 1.00 0.00 C ATOM 0 H VAL A 12 -6.649 0.982 -0.191 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.530 -0.401 2.098 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.159 -0.472 -0.837 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.329 -1.563 -0.404 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.939 -2.622 -0.066 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.825 -1.861 1.277 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.271 0.739 0.042 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.626 0.560 1.691 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -8.783 1.594 0.513 1.00 0.00 H new ATOM 194 N HIS A 13 -5.368 -2.070 0.535 1.00 0.00 N ATOM 195 CA HIS A 13 -4.595 -3.283 0.710 1.00 0.00 C ATOM 196 C HIS A 13 -4.348 -3.588 2.197 1.00 0.00 C ATOM 197 O HIS A 13 -4.095 -4.736 2.538 1.00 0.00 O ATOM 198 CB HIS A 13 -3.287 -3.131 -0.063 1.00 0.00 C ATOM 199 CG HIS A 13 -2.262 -4.191 0.227 1.00 0.00 C ATOM 200 ND1 HIS A 13 -2.411 -5.551 0.094 1.00 0.00 N ATOM 201 CD2 HIS A 13 -1.010 -3.967 0.723 1.00 0.00 C ATOM 202 CE1 HIS A 13 -1.267 -6.125 0.495 1.00 0.00 C ATOM 203 NE2 HIS A 13 -0.377 -5.197 0.876 1.00 0.00 N ATOM 0 H HIS A 13 -4.887 -1.339 0.011 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.152 -4.134 0.318 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.508 -3.140 -1.130 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.857 -2.156 0.165 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -0.584 -3.002 0.956 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.087 -7.190 0.509 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.573 -5.360 1.211 1.00 0.00 H new ATOM 211 N HIS A 14 -4.473 -2.596 3.086 1.00 0.00 N ATOM 212 CA HIS A 14 -4.431 -2.780 4.529 1.00 0.00 C ATOM 213 C HIS A 14 -5.775 -3.188 5.139 1.00 0.00 C ATOM 214 O HIS A 14 -5.835 -3.353 6.349 1.00 0.00 O ATOM 215 CB HIS A 14 -3.885 -1.501 5.168 1.00 0.00 C ATOM 216 CG HIS A 14 -2.417 -1.376 4.919 1.00 0.00 C ATOM 217 ND1 HIS A 14 -1.420 -2.126 5.498 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.848 -0.644 3.925 1.00 0.00 C ATOM 219 CE1 HIS A 14 -0.284 -1.870 4.840 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.493 -0.969 3.874 1.00 0.00 N ATOM 0 H HIS A 14 -4.609 -1.624 2.809 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.768 -3.619 4.741 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -4.404 -0.634 4.760 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.078 -1.513 6.241 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.528 -2.763 6.287 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.356 0.064 3.287 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.670 -2.327 5.058 1.00 0.00 H new ATOM 228 N GLN A 15 -6.835 -3.355 4.339 1.00 0.00 N ATOM 229 CA GLN A 15 -8.200 -3.602 4.781 1.00 0.00 C ATOM 230 C GLN A 15 -8.814 -4.835 4.122 1.00 0.00 C ATOM 231 O GLN A 15 -9.469 -5.612 4.807 1.00 0.00 O ATOM 232 CB GLN A 15 -9.041 -2.364 4.442 1.00 0.00 C ATOM 233 CG GLN A 15 -8.882 -1.271 5.496 1.00 0.00 C ATOM 234 CD GLN A 15 -9.513 -1.701 6.809 1.00 0.00 C ATOM 235 OE1 GLN A 15 -8.717 -1.956 7.844 1.00 0.00 O flip ATOM 236 NE2 GLN A 15 -10.725 -1.842 6.870 1.00 0.00 N flip ATOM 0 H GLN A 15 -6.754 -3.319 3.323 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.186 -3.792 5.854 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.743 -1.977 3.468 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -10.091 -2.646 4.365 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.824 -1.055 5.648 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.348 -0.350 5.146 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -11.304 -1.637 6.056 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.158 -2.165 7.735 1.00 0.00 H new ATOM 245 N LYS A 16 -8.614 -5.013 2.815 1.00 0.00 N ATOM 246 CA LYS A 16 -9.152 -6.105 2.016 1.00 0.00 C ATOM 247 C LYS A 16 -8.197 -6.425 0.863 1.00 0.00 C ATOM 248 O LYS A 16 -7.388 -5.598 0.450 1.00 0.00 O ATOM 249 CB LYS A 16 -10.553 -5.746 1.485 1.00 0.00 C ATOM 250 CG LYS A 16 -11.602 -5.708 2.610 1.00 0.00 C ATOM 251 CD LYS A 16 -13.043 -5.901 2.140 1.00 0.00 C ATOM 252 CE LYS A 16 -13.245 -7.263 1.474 1.00 0.00 C ATOM 253 NZ LYS A 16 -14.660 -7.650 1.442 1.00 0.00 N ATOM 0 H LYS A 16 -8.047 -4.369 2.264 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.248 -6.991 2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.516 -4.775 0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.854 -6.475 0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.364 -6.484 3.338 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.527 -4.751 3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -13.718 -5.808 2.991 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -13.305 -5.110 1.437 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.854 -7.232 0.457 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.674 -8.019 2.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.756 -8.578 0.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -15.027 -7.704 2.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -15.202 -6.942 0.907 1.00 0.00 H new ATOM 277 N ASP B 1 7.902 6.797 -9.110 1.00 0.00 N ATOM 278 CA ASP B 1 8.848 6.623 -10.205 1.00 0.00 C ATOM 279 C ASP B 1 9.778 5.464 -9.885 1.00 0.00 C ATOM 280 O ASP B 1 10.237 5.364 -8.754 1.00 0.00 O ATOM 281 CB ASP B 1 9.657 7.901 -10.433 1.00 0.00 C ATOM 282 CG ASP B 1 10.384 7.840 -11.767 1.00 0.00 C ATOM 283 OD1 ASP B 1 11.292 7.009 -11.914 1.00 0.00 O ATOM 284 OD2 ASP B 1 10.004 8.631 -12.657 1.00 0.00 O ATOM 0 H1 ASP B 1 7.126 7.417 -9.417 1.00 0.00 H new ATOM 0 H2 ASP B 1 7.517 5.871 -8.833 1.00 0.00 H new ATOM 0 H3 ASP B 1 8.387 7.227 -8.297 1.00 0.00 H new ATOM 0 HA ASP B 1 8.295 6.407 -11.119 1.00 0.00 H new ATOM 0 HB2 ASP B 1 8.995 8.766 -10.412 1.00 0.00 H new ATOM 0 HB3 ASP B 1 10.377 8.032 -9.625 1.00 0.00 H new ATOM 289 N ALA B 2 10.061 4.636 -10.899 1.00 0.00 N ATOM 290 CA ALA B 2 10.754 3.352 -10.844 1.00 0.00 C ATOM 291 C ALA B 2 11.970 3.338 -9.926 1.00 0.00 C ATOM 292 O ALA B 2 12.144 2.377 -9.185 1.00 0.00 O ATOM 293 CB ALA B 2 11.188 2.981 -12.263 1.00 0.00 C ATOM 0 H ALA B 2 9.787 4.870 -11.853 1.00 0.00 H new ATOM 0 HA ALA B 2 10.054 2.629 -10.426 1.00 0.00 H new ATOM 0 HB1 ALA B 2 11.709 2.024 -12.246 1.00 0.00 H new ATOM 0 HB2 ALA B 2 10.310 2.905 -12.904 1.00 0.00 H new ATOM 0 HB3 ALA B 2 11.855 3.750 -12.652 1.00 0.00 H new ATOM 299 N GLU B 3 12.781 4.399 -9.952 1.00 0.00 N ATOM 300 CA GLU B 3 13.994 4.515 -9.157 1.00 0.00 C ATOM 301 C GLU B 3 13.777 4.291 -7.664 1.00 0.00 C ATOM 302 O GLU B 3 14.639 3.675 -7.057 1.00 0.00 O ATOM 303 CB GLU B 3 14.672 5.859 -9.438 1.00 0.00 C ATOM 304 CG GLU B 3 13.770 7.051 -9.100 1.00 0.00 C ATOM 305 CD GLU B 3 14.453 8.378 -9.388 1.00 0.00 C ATOM 306 OE1 GLU B 3 14.463 8.790 -10.562 1.00 0.00 O ATOM 307 OE2 GLU B 3 14.973 8.979 -8.430 1.00 0.00 O ATOM 0 H GLU B 3 12.604 5.214 -10.539 1.00 0.00 H new ATOM 0 HA GLU B 3 14.656 3.706 -9.466 1.00 0.00 H new ATOM 0 HB2 GLU B 3 15.592 5.927 -8.857 1.00 0.00 H new ATOM 0 HB3 GLU B 3 14.954 5.907 -10.490 1.00 0.00 H new ATOM 0 HG2 GLU B 3 12.848 6.984 -9.678 1.00 0.00 H new ATOM 0 HG3 GLU B 3 13.490 7.008 -8.047 1.00 0.00 H new ATOM 314 N PHE B 4 12.644 4.707 -7.091 1.00 0.00 N ATOM 315 CA PHE B 4 12.257 4.408 -5.716 1.00 0.00 C ATOM 316 C PHE B 4 11.033 3.492 -5.646 1.00 0.00 C ATOM 317 O PHE B 4 10.840 2.818 -4.638 1.00 0.00 O ATOM 318 CB PHE B 4 12.005 5.715 -4.982 1.00 0.00 C ATOM 319 CG PHE B 4 10.787 6.478 -5.446 1.00 0.00 C ATOM 320 CD1 PHE B 4 9.523 6.152 -4.930 1.00 0.00 C ATOM 321 CD2 PHE B 4 10.915 7.513 -6.383 1.00 0.00 C ATOM 322 CE1 PHE B 4 8.402 6.929 -5.267 1.00 0.00 C ATOM 323 CE2 PHE B 4 9.795 8.282 -6.735 1.00 0.00 C ATOM 324 CZ PHE B 4 8.550 8.018 -6.143 1.00 0.00 C ATOM 0 H PHE B 4 11.956 5.275 -7.586 1.00 0.00 H new ATOM 0 HA PHE B 4 13.071 3.866 -5.235 1.00 0.00 H new ATOM 0 HB2 PHE B 4 11.900 5.503 -3.918 1.00 0.00 H new ATOM 0 HB3 PHE B 4 12.881 6.354 -5.095 1.00 0.00 H new ATOM 0 HD1 PHE B 4 9.412 5.302 -4.273 1.00 0.00 H new ATOM 0 HD2 PHE B 4 11.875 7.718 -6.834 1.00 0.00 H new ATOM 0 HE1 PHE B 4 7.432 6.691 -4.855 1.00 0.00 H new ATOM 0 HE2 PHE B 4 9.891 9.076 -7.461 1.00 0.00 H new ATOM 0 HZ PHE B 4 7.704 8.653 -6.361 1.00 0.00 H new ATOM 334 N ARG B 5 10.249 3.417 -6.730 1.00 0.00 N ATOM 335 CA ARG B 5 9.246 2.402 -6.985 1.00 0.00 C ATOM 336 C ARG B 5 9.942 1.134 -7.479 1.00 0.00 C ATOM 337 O ARG B 5 9.595 0.556 -8.497 1.00 0.00 O ATOM 338 CB ARG B 5 8.153 2.999 -7.886 1.00 0.00 C ATOM 339 CG ARG B 5 6.909 2.132 -8.108 1.00 0.00 C ATOM 340 CD ARG B 5 6.367 1.428 -6.854 1.00 0.00 C ATOM 341 NE ARG B 5 6.976 0.104 -6.641 1.00 0.00 N ATOM 342 CZ ARG B 5 6.516 -1.061 -7.122 1.00 0.00 C ATOM 343 NH1 ARG B 5 5.454 -1.127 -7.926 1.00 0.00 N ATOM 344 NH2 ARG B 5 7.126 -2.195 -6.785 1.00 0.00 N ATOM 0 H ARG B 5 10.309 4.102 -7.484 1.00 0.00 H new ATOM 0 HA ARG B 5 8.713 2.085 -6.089 1.00 0.00 H new ATOM 0 HB2 ARG B 5 7.836 3.949 -7.456 1.00 0.00 H new ATOM 0 HB3 ARG B 5 8.594 3.221 -8.858 1.00 0.00 H new ATOM 0 HG2 ARG B 5 6.119 2.758 -8.523 1.00 0.00 H new ATOM 0 HG3 ARG B 5 7.143 1.375 -8.857 1.00 0.00 H new ATOM 0 HD2 ARG B 5 6.553 2.054 -5.981 1.00 0.00 H new ATOM 0 HD3 ARG B 5 5.286 1.317 -6.942 1.00 0.00 H new ATOM 0 HE ARG B 5 7.825 0.070 -6.076 1.00 0.00 H new ATOM 0 HH11 ARG B 5 4.964 -0.274 -8.194 1.00 0.00 H new ATOM 0 HH12 ARG B 5 5.132 -2.031 -8.273 1.00 0.00 H new ATOM 0 HH21 ARG B 5 7.936 -2.174 -6.166 1.00 0.00 H new ATOM 0 HH22 ARG B 5 6.783 -3.085 -7.146 1.00 0.00 H new ATOM 358 N ARG B 6 10.959 0.739 -6.712 1.00 0.00 N ATOM 359 CA ARG B 6 11.749 -0.465 -6.773 1.00 0.00 C ATOM 360 C ARG B 6 10.864 -1.695 -6.553 1.00 0.00 C ATOM 361 O ARG B 6 9.808 -1.603 -5.928 1.00 0.00 O ATOM 362 CB ARG B 6 12.787 -0.341 -5.648 1.00 0.00 C ATOM 363 CG ARG B 6 13.835 0.769 -5.795 1.00 0.00 C ATOM 364 CD ARG B 6 14.884 0.478 -6.869 1.00 0.00 C ATOM 365 NE ARG B 6 14.412 0.826 -8.208 1.00 0.00 N ATOM 366 CZ ARG B 6 14.918 0.351 -9.350 1.00 0.00 C ATOM 367 NH1 ARG B 6 15.971 -0.466 -9.368 1.00 0.00 N ATOM 368 NH2 ARG B 6 14.348 0.697 -10.500 1.00 0.00 N ATOM 0 H ARG B 6 11.276 1.335 -5.947 1.00 0.00 H new ATOM 0 HA ARG B 6 12.226 -0.584 -7.746 1.00 0.00 H new ATOM 0 HB2 ARG B 6 12.255 -0.184 -4.710 1.00 0.00 H new ATOM 0 HB3 ARG B 6 13.310 -1.293 -5.562 1.00 0.00 H new ATOM 0 HG2 ARG B 6 13.330 1.705 -6.035 1.00 0.00 H new ATOM 0 HG3 ARG B 6 14.336 0.914 -4.838 1.00 0.00 H new ATOM 0 HD2 ARG B 6 15.793 1.038 -6.649 1.00 0.00 H new ATOM 0 HD3 ARG B 6 15.147 -0.579 -6.841 1.00 0.00 H new ATOM 0 HE ARG B 6 13.635 1.483 -8.276 1.00 0.00 H new ATOM 0 HH11 ARG B 6 16.414 -0.746 -8.493 1.00 0.00 H new ATOM 0 HH12 ARG B 6 16.333 -0.811 -10.257 1.00 0.00 H new ATOM 0 HH21 ARG B 6 13.537 1.316 -10.501 1.00 0.00 H new ATOM 0 HH22 ARG B 6 14.721 0.344 -11.381 1.00 0.00 H new ATOM 382 N ASP B 7 11.311 -2.843 -7.066 1.00 0.00 N ATOM 383 CA ASP B 7 10.527 -4.074 -7.171 1.00 0.00 C ATOM 384 C ASP B 7 11.000 -5.171 -6.226 1.00 0.00 C ATOM 385 O ASP B 7 10.235 -6.089 -5.963 1.00 0.00 O ATOM 386 CB ASP B 7 10.628 -4.602 -8.603 1.00 0.00 C ATOM 387 CG ASP B 7 10.151 -3.555 -9.591 1.00 0.00 C ATOM 388 OD1 ASP B 7 10.971 -2.716 -9.990 1.00 0.00 O ATOM 389 OD2 ASP B 7 8.944 -3.585 -9.916 1.00 0.00 O ATOM 0 H ASP B 7 12.258 -2.944 -7.431 1.00 0.00 H new ATOM 0 HA ASP B 7 9.502 -3.822 -6.897 1.00 0.00 H new ATOM 0 HB2 ASP B 7 11.660 -4.875 -8.824 1.00 0.00 H new ATOM 0 HB3 ASP B 7 10.029 -5.507 -8.706 1.00 0.00 H new ATOM 394 N SER B 8 12.236 -5.107 -5.722 1.00 0.00 N ATOM 395 CA SER B 8 12.776 -6.109 -4.822 1.00 0.00 C ATOM 396 C SER B 8 12.273 -5.866 -3.399 1.00 0.00 C ATOM 397 O SER B 8 12.970 -5.252 -2.602 1.00 0.00 O ATOM 398 CB SER B 8 14.303 -6.111 -4.905 1.00 0.00 C ATOM 399 OG SER B 8 14.712 -6.450 -6.206 1.00 0.00 O ATOM 0 H SER B 8 12.887 -4.351 -5.933 1.00 0.00 H new ATOM 0 HA SER B 8 12.429 -7.098 -5.121 1.00 0.00 H new ATOM 0 HB2 SER B 8 14.691 -5.128 -4.637 1.00 0.00 H new ATOM 0 HB3 SER B 8 14.714 -6.822 -4.189 1.00 0.00 H new ATOM 0 HG SER B 8 15.691 -6.448 -6.252 1.00 0.00 H new ATOM 405 N GLY B 9 11.058 -6.325 -3.075 1.00 0.00 N ATOM 406 CA GLY B 9 10.455 -6.160 -1.766 1.00 0.00 C ATOM 407 C GLY B 9 9.049 -6.753 -1.819 1.00 0.00 C ATOM 408 O GLY B 9 8.910 -7.966 -1.917 1.00 0.00 O ATOM 0 H GLY B 9 10.464 -6.829 -3.733 1.00 0.00 H new ATOM 0 HA2 GLY B 9 11.052 -6.662 -1.005 1.00 0.00 H new ATOM 0 HA3 GLY B 9 10.414 -5.105 -1.495 1.00 0.00 H new ATOM 412 N TYR B 10 7.972 -5.963 -1.777 1.00 0.00 N ATOM 413 CA TYR B 10 7.898 -4.547 -1.497 1.00 0.00 C ATOM 414 C TYR B 10 6.457 -4.147 -1.205 1.00 0.00 C ATOM 415 O TYR B 10 5.510 -4.807 -1.629 1.00 0.00 O ATOM 416 CB TYR B 10 8.390 -3.726 -2.695 1.00 0.00 C ATOM 417 CG TYR B 10 9.533 -2.800 -2.361 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.515 -1.983 -1.213 1.00 0.00 C ATOM 419 CD2 TYR B 10 10.647 -2.794 -3.205 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.605 -1.150 -0.921 1.00 0.00 C ATOM 421 CE2 TYR B 10 11.738 -1.973 -2.915 1.00 0.00 C ATOM 422 CZ TYR B 10 11.717 -1.125 -1.793 1.00 0.00 C ATOM 423 OH TYR B 10 12.777 -0.307 -1.560 1.00 0.00 O ATOM 0 H TYR B 10 7.045 -6.348 -1.958 1.00 0.00 H new ATOM 0 HA TYR B 10 8.531 -4.346 -0.633 1.00 0.00 H new ATOM 0 HB2 TYR B 10 8.703 -4.406 -3.487 1.00 0.00 H new ATOM 0 HB3 TYR B 10 7.560 -3.139 -3.088 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.658 -1.998 -0.555 1.00 0.00 H new ATOM 0 HD2 TYR B 10 10.664 -3.425 -4.082 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.595 -0.532 -0.036 1.00 0.00 H new ATOM 0 HE2 TYR B 10 12.606 -1.989 -3.558 1.00 0.00 H new ATOM 0 HH TYR B 10 13.446 -0.429 -2.266 1.00 0.00 H new ATOM 433 N GLU B 11 6.325 -2.980 -0.576 1.00 0.00 N ATOM 434 CA GLU B 11 5.154 -2.141 -0.607 1.00 0.00 C ATOM 435 C GLU B 11 5.698 -0.716 -0.415 1.00 0.00 C ATOM 436 O GLU B 11 5.852 -0.230 0.706 1.00 0.00 O ATOM 437 CB GLU B 11 4.155 -2.626 0.452 1.00 0.00 C ATOM 438 CG GLU B 11 2.687 -2.462 0.026 1.00 0.00 C ATOM 439 CD GLU B 11 1.928 -1.505 0.935 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.485 -1.962 2.003 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.810 -0.315 0.585 1.00 0.00 O ATOM 0 H GLU B 11 7.074 -2.586 -0.007 1.00 0.00 H new ATOM 0 HA GLU B 11 4.582 -2.173 -1.535 1.00 0.00 H new ATOM 0 HB2 GLU B 11 4.348 -3.677 0.668 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.321 -2.074 1.377 1.00 0.00 H new ATOM 0 HG2 GLU B 11 2.647 -2.095 -1.000 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.197 -3.435 0.036 1.00 0.00 H new ATOM 448 N VAL B 12 6.090 -0.108 -1.543 1.00 0.00 N ATOM 449 CA VAL B 12 6.963 1.059 -1.641 1.00 0.00 C ATOM 450 C VAL B 12 6.421 2.296 -0.928 1.00 0.00 C ATOM 451 O VAL B 12 7.230 3.120 -0.515 1.00 0.00 O ATOM 452 CB VAL B 12 7.305 1.342 -3.123 1.00 0.00 C ATOM 453 CG1 VAL B 12 7.756 2.790 -3.372 1.00 0.00 C ATOM 454 CG2 VAL B 12 8.435 0.394 -3.555 1.00 0.00 C ATOM 0 H VAL B 12 5.787 -0.439 -2.459 1.00 0.00 H new ATOM 0 HA VAL B 12 7.882 0.815 -1.108 1.00 0.00 H new ATOM 0 HB VAL B 12 6.396 1.182 -3.703 1.00 0.00 H new ATOM 0 HG11 VAL B 12 7.981 2.924 -4.430 1.00 0.00 H new ATOM 0 HG12 VAL B 12 6.959 3.474 -3.081 1.00 0.00 H new ATOM 0 HG13 VAL B 12 8.648 3.000 -2.782 1.00 0.00 H new ATOM 0 HG21 VAL B 12 8.688 0.581 -4.599 1.00 0.00 H new ATOM 0 HG22 VAL B 12 9.313 0.567 -2.932 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.107 -0.639 -3.441 1.00 0.00 H new ATOM 464 N HIS B 13 5.102 2.448 -0.764 1.00 0.00 N ATOM 465 CA HIS B 13 4.551 3.659 -0.175 1.00 0.00 C ATOM 466 C HIS B 13 5.037 3.907 1.254 1.00 0.00 C ATOM 467 O HIS B 13 5.008 5.056 1.673 1.00 0.00 O ATOM 468 CB HIS B 13 3.021 3.675 -0.238 1.00 0.00 C ATOM 469 CG HIS B 13 2.493 4.011 -1.604 1.00 0.00 C ATOM 470 ND1 HIS B 13 2.075 3.124 -2.567 1.00 0.00 N ATOM 471 CD2 HIS B 13 2.341 5.269 -2.120 1.00 0.00 C ATOM 472 CE1 HIS B 13 1.690 3.830 -3.638 1.00 0.00 C ATOM 473 NE2 HIS B 13 1.837 5.145 -3.415 1.00 0.00 N ATOM 0 H HIS B 13 4.407 1.750 -1.030 1.00 0.00 H new ATOM 0 HA HIS B 13 4.928 4.481 -0.783 1.00 0.00 H new ATOM 0 HB2 HIS B 13 2.640 2.699 0.063 1.00 0.00 H new ATOM 0 HB3 HIS B 13 2.641 4.401 0.481 1.00 0.00 H new ATOM 0 HD2 HIS B 13 2.571 6.195 -1.614 1.00 0.00 H new ATOM 0 HE1 HIS B 13 1.313 3.400 -4.554 1.00 0.00 H new ATOM 0 HE2 HIS B 13 1.623 5.903 -4.063 1.00 0.00 H new ATOM 481 N HIS B 14 5.519 2.884 1.969 1.00 0.00 N ATOM 482 CA HIS B 14 6.011 2.982 3.345 1.00 0.00 C ATOM 483 C HIS B 14 7.540 3.141 3.423 1.00 0.00 C ATOM 484 O HIS B 14 8.098 3.150 4.515 1.00 0.00 O ATOM 485 CB HIS B 14 5.555 1.718 4.083 1.00 0.00 C ATOM 486 CG HIS B 14 4.068 1.547 4.013 1.00 0.00 C ATOM 487 ND1 HIS B 14 3.122 2.316 4.648 1.00 0.00 N ATOM 488 CD2 HIS B 14 3.411 0.726 3.144 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.921 1.963 4.167 1.00 0.00 C ATOM 490 NE2 HIS B 14 2.050 1.003 3.241 1.00 0.00 N ATOM 0 H HIS B 14 5.579 1.938 1.593 1.00 0.00 H new ATOM 0 HA HIS B 14 5.601 3.879 3.809 1.00 0.00 H new ATOM 0 HB2 HIS B 14 6.043 0.846 3.649 1.00 0.00 H new ATOM 0 HB3 HIS B 14 5.867 1.772 5.126 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.866 -0.008 2.496 1.00 0.00 H new ATOM 0 HE1 HIS B 14 0.981 2.392 4.482 1.00 0.00 H new ATOM 0 HE2 HIS B 14 1.298 0.562 2.711 1.00 0.00 H new ATOM 498 N GLN B 15 8.230 3.202 2.280 1.00 0.00 N ATOM 499 CA GLN B 15 9.647 2.911 2.141 1.00 0.00 C ATOM 500 C GLN B 15 10.260 3.739 1.008 1.00 0.00 C ATOM 501 O GLN B 15 9.548 4.423 0.285 1.00 0.00 O ATOM 502 CB GLN B 15 9.788 1.415 1.830 1.00 0.00 C ATOM 503 CG GLN B 15 9.474 0.513 3.027 1.00 0.00 C ATOM 504 CD GLN B 15 9.625 -0.950 2.647 1.00 0.00 C ATOM 505 OE1 GLN B 15 8.720 -1.530 2.057 1.00 0.00 O ATOM 506 NE2 GLN B 15 10.771 -1.549 2.948 1.00 0.00 N ATOM 0 H GLN B 15 7.794 3.466 1.397 1.00 0.00 H new ATOM 0 HA GLN B 15 10.172 3.165 3.062 1.00 0.00 H new ATOM 0 HB2 GLN B 15 9.122 1.158 1.006 1.00 0.00 H new ATOM 0 HB3 GLN B 15 10.805 1.216 1.491 1.00 0.00 H new ATOM 0 HG2 GLN B 15 10.143 0.751 3.854 1.00 0.00 H new ATOM 0 HG3 GLN B 15 8.458 0.701 3.375 1.00 0.00 H new ATOM 0 HE21 GLN B 15 11.502 -1.034 3.440 1.00 0.00 H new ATOM 0 HE22 GLN B 15 10.921 -2.524 2.687 1.00 0.00 H new ATOM 515 N LYS B 16 11.579 3.653 0.812 1.00 0.00 N ATOM 516 CA LYS B 16 12.273 4.275 -0.318 1.00 0.00 C ATOM 517 C LYS B 16 12.172 3.425 -1.605 1.00 0.00 C ATOM 518 O LYS B 16 13.050 3.476 -2.465 1.00 0.00 O ATOM 519 CB LYS B 16 13.719 4.612 0.078 1.00 0.00 C ATOM 520 CG LYS B 16 14.500 3.371 0.539 1.00 0.00 C ATOM 521 CD LYS B 16 16.015 3.486 0.358 1.00 0.00 C ATOM 522 CE LYS B 16 16.450 3.646 -1.099 1.00 0.00 C ATOM 523 NZ LYS B 16 15.914 2.563 -1.932 1.00 0.00 N ATOM 0 H LYS B 16 12.201 3.144 1.440 1.00 0.00 H new ATOM 0 HA LYS B 16 11.774 5.213 -0.562 1.00 0.00 H new ATOM 0 HB2 LYS B 16 14.230 5.066 -0.771 1.00 0.00 H new ATOM 0 HB3 LYS B 16 13.712 5.352 0.878 1.00 0.00 H new ATOM 0 HG2 LYS B 16 14.283 3.188 1.591 1.00 0.00 H new ATOM 0 HG3 LYS B 16 14.143 2.503 -0.015 1.00 0.00 H new ATOM 0 HD2 LYS B 16 16.377 4.339 0.932 1.00 0.00 H new ATOM 0 HD3 LYS B 16 16.490 2.598 0.774 1.00 0.00 H new ATOM 0 HE2 LYS B 16 16.106 4.607 -1.481 1.00 0.00 H new ATOM 0 HE3 LYS B 16 17.538 3.650 -1.159 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 16.461 2.500 -2.814 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 15.983 1.662 -1.417 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 14.917 2.758 -2.156 1.00 0.00 H new