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 Single : A 8 SER OG : rot 94:sc= 1.22 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 0.552 K(o=0.55,f=-2!) USER MOD Single : A 15 GLN : amide:sc= -0.215 K(o=-0.22,f=-1.2) USER MOD Single : A 16 LYS NZ :NH3+ -173:sc=-0.00161 (180deg=-0.0874) 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= -0.0674 X(o=-0.067,f=-0.067) USER MOD Single : B 15 GLN : amide:sc= -2.38! C(o=-2.4!,f=-4.8!) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -9.933 -6.284 -1.464 1.00 0.00 C HETATM 2 O ACE A 0 -9.843 -7.496 -1.611 1.00 0.00 O HETATM 3 CH3 ACE A 0 -8.682 -5.422 -1.515 1.00 0.00 C HETATM 0 H1 ACE A 0 -8.772 -4.698 -2.324 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.564 -4.895 -0.568 1.00 0.00 H new HETATM 0 H3 ACE A 0 -7.811 -6.054 -1.689 1.00 0.00 H new ATOM 7 N ASP A 1 -11.097 -5.661 -1.259 1.00 0.00 N ATOM 8 CA ASP A 1 -12.398 -6.325 -1.159 1.00 0.00 C ATOM 9 C ASP A 1 -13.498 -5.268 -1.054 1.00 0.00 C ATOM 10 O ASP A 1 -13.209 -4.164 -0.611 1.00 0.00 O ATOM 11 CB ASP A 1 -12.440 -7.280 0.052 1.00 0.00 C ATOM 12 CG ASP A 1 -13.157 -8.581 -0.261 1.00 0.00 C ATOM 13 OD1 ASP A 1 -14.140 -8.534 -1.033 1.00 0.00 O ATOM 14 OD2 ASP A 1 -12.720 -9.618 0.253 1.00 0.00 O ATOM 0 H ASP A 1 -11.161 -4.648 -1.155 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.560 -6.925 -2.055 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.422 -7.498 0.375 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.939 -6.785 0.885 1.00 0.00 H new ATOM 19 N ALA A 2 -14.751 -5.585 -1.417 1.00 0.00 N ATOM 20 CA ALA A 2 -15.861 -4.629 -1.387 1.00 0.00 C ATOM 21 C ALA A 2 -16.080 -4.034 0.009 1.00 0.00 C ATOM 22 O ALA A 2 -16.258 -2.824 0.135 1.00 0.00 O ATOM 23 CB ALA A 2 -17.140 -5.308 -1.880 1.00 0.00 C ATOM 0 H ALA A 2 -15.020 -6.514 -1.740 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.603 -3.803 -2.049 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.963 -4.594 -1.856 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.994 -5.660 -2.901 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -17.375 -6.154 -1.234 1.00 0.00 H new ATOM 29 N GLU A 3 -16.004 -4.877 1.046 1.00 0.00 N ATOM 30 CA GLU A 3 -16.131 -4.503 2.453 1.00 0.00 C ATOM 31 C GLU A 3 -14.979 -3.655 2.996 1.00 0.00 C ATOM 32 O GLU A 3 -15.092 -3.148 4.106 1.00 0.00 O ATOM 33 CB GLU A 3 -16.303 -5.774 3.290 1.00 0.00 C ATOM 34 CG GLU A 3 -15.064 -6.675 3.237 1.00 0.00 C ATOM 35 CD GLU A 3 -15.402 -8.064 3.740 1.00 0.00 C ATOM 36 OE1 GLU A 3 -15.865 -8.879 2.917 1.00 0.00 O ATOM 37 OE2 GLU A 3 -15.221 -8.302 4.943 1.00 0.00 O ATOM 0 H GLU A 3 -15.846 -5.877 0.919 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.009 -3.861 2.527 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.507 -5.500 4.325 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.169 -6.329 2.930 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -14.691 -6.732 2.214 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.267 -6.245 3.844 1.00 0.00 H new ATOM 44 N PHE A 4 -13.891 -3.487 2.237 1.00 0.00 N ATOM 45 CA PHE A 4 -12.809 -2.556 2.549 1.00 0.00 C ATOM 46 C PHE A 4 -12.741 -1.389 1.571 1.00 0.00 C ATOM 47 O PHE A 4 -12.236 -0.332 1.944 1.00 0.00 O ATOM 48 CB PHE A 4 -11.486 -3.303 2.524 1.00 0.00 C ATOM 49 CG PHE A 4 -11.466 -4.551 3.367 1.00 0.00 C ATOM 50 CD1 PHE A 4 -11.878 -4.512 4.709 1.00 0.00 C ATOM 51 CD2 PHE A 4 -11.080 -5.764 2.781 1.00 0.00 C ATOM 52 CE1 PHE A 4 -11.867 -5.688 5.475 1.00 0.00 C ATOM 53 CE2 PHE A 4 -11.093 -6.943 3.535 1.00 0.00 C ATOM 54 CZ PHE A 4 -11.476 -6.903 4.884 1.00 0.00 C ATOM 0 H PHE A 4 -13.738 -4.006 1.372 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.007 -2.144 3.538 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -11.252 -3.570 1.494 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -10.697 -2.634 2.867 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -12.202 -3.581 5.150 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -10.772 -5.789 1.746 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -12.158 -5.660 6.515 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -10.809 -7.880 3.080 1.00 0.00 H new ATOM 0 HZ PHE A 4 -11.471 -7.809 5.471 1.00 0.00 H new ATOM 64 N ARG A 5 -13.307 -1.552 0.368 1.00 0.00 N ATOM 65 CA ARG A 5 -13.594 -0.498 -0.591 1.00 0.00 C ATOM 66 C ARG A 5 -14.829 0.285 -0.128 1.00 0.00 C ATOM 67 O ARG A 5 -15.744 0.551 -0.899 1.00 0.00 O ATOM 68 CB ARG A 5 -13.764 -1.091 -1.996 1.00 0.00 C ATOM 69 CG ARG A 5 -12.474 -1.613 -2.653 1.00 0.00 C ATOM 70 CD ARG A 5 -11.307 -0.629 -2.716 1.00 0.00 C ATOM 71 NE ARG A 5 -11.733 0.680 -3.222 1.00 0.00 N ATOM 72 CZ ARG A 5 -11.071 1.477 -4.066 1.00 0.00 C ATOM 73 NH1 ARG A 5 -9.883 1.148 -4.570 1.00 0.00 N ATOM 74 NH2 ARG A 5 -11.619 2.641 -4.410 1.00 0.00 N ATOM 0 H ARG A 5 -13.588 -2.472 0.028 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.759 0.201 -0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.481 -1.910 -1.942 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.199 -0.329 -2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.147 -2.499 -2.110 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.710 -1.931 -3.669 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.874 -0.513 -1.722 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.525 -1.032 -3.359 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.636 1.020 -2.893 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.448 0.261 -4.314 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.408 1.783 -5.212 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.527 2.909 -4.031 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.131 3.264 -5.053 1.00 0.00 H new ATOM 88 N ARG A 6 -14.841 0.628 1.162 1.00 0.00 N ATOM 89 CA ARG A 6 -15.784 1.481 1.848 1.00 0.00 C ATOM 90 C ARG A 6 -15.591 2.936 1.410 1.00 0.00 C ATOM 91 O ARG A 6 -14.746 3.244 0.571 1.00 0.00 O ATOM 92 CB ARG A 6 -15.562 1.297 3.357 1.00 0.00 C ATOM 93 CG ARG A 6 -15.698 -0.145 3.868 1.00 0.00 C ATOM 94 CD ARG A 6 -17.106 -0.731 3.766 1.00 0.00 C ATOM 95 NE ARG A 6 -17.446 -1.146 2.401 1.00 0.00 N ATOM 96 CZ ARG A 6 -18.687 -1.182 1.899 1.00 0.00 C ATOM 97 NH1 ARG A 6 -19.757 -0.925 2.652 1.00 0.00 N ATOM 98 NH2 ARG A 6 -18.866 -1.489 0.617 1.00 0.00 N ATOM 0 H ARG A 6 -14.124 0.280 1.799 1.00 0.00 H new ATOM 0 HA ARG A 6 -16.812 1.214 1.601 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.566 1.662 3.608 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -16.276 1.924 3.892 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.014 -0.781 3.306 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.381 -0.178 4.910 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.188 -1.589 4.434 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.829 0.009 4.108 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.681 -1.428 1.789 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -19.642 -0.693 3.639 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -20.690 -0.960 2.241 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -18.061 -1.695 0.025 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -19.808 -1.519 0.226 1.00 0.00 H new ATOM 112 N ASP A 7 -16.401 3.832 1.968 1.00 0.00 N ATOM 113 CA ASP A 7 -16.577 5.176 1.458 1.00 0.00 C ATOM 114 C ASP A 7 -15.278 5.992 1.358 1.00 0.00 C ATOM 115 O ASP A 7 -15.064 6.636 0.337 1.00 0.00 O ATOM 116 CB ASP A 7 -17.608 5.877 2.343 1.00 0.00 C ATOM 117 CG ASP A 7 -17.926 7.249 1.793 1.00 0.00 C ATOM 118 OD1 ASP A 7 -17.077 8.138 1.994 1.00 0.00 O ATOM 119 OD2 ASP A 7 -18.965 7.412 1.151 1.00 0.00 O ATOM 0 H ASP A 7 -16.959 3.635 2.799 1.00 0.00 H new ATOM 0 HA ASP A 7 -16.925 5.103 0.428 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -18.518 5.279 2.396 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -17.225 5.965 3.360 1.00 0.00 H new ATOM 124 N SER A 8 -14.437 5.994 2.398 1.00 0.00 N ATOM 125 CA SER A 8 -13.336 6.933 2.568 1.00 0.00 C ATOM 126 C SER A 8 -12.157 6.303 3.297 1.00 0.00 C ATOM 127 O SER A 8 -12.342 5.430 4.135 1.00 0.00 O ATOM 128 CB SER A 8 -13.821 8.116 3.401 1.00 0.00 C ATOM 129 OG SER A 8 -14.630 8.946 2.615 1.00 0.00 O ATOM 0 H SER A 8 -14.510 5.322 3.162 1.00 0.00 H new ATOM 0 HA SER A 8 -13.009 7.242 1.575 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.381 7.759 4.266 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.969 8.678 3.783 1.00 0.00 H new ATOM 0 HG SER A 8 -15.569 8.690 2.728 1.00 0.00 H new ATOM 135 N GLY A 9 -10.951 6.802 3.020 1.00 0.00 N ATOM 136 CA GLY A 9 -9.711 6.403 3.647 1.00 0.00 C ATOM 137 C GLY A 9 -8.586 6.987 2.803 1.00 0.00 C ATOM 138 O GLY A 9 -8.535 8.197 2.625 1.00 0.00 O ATOM 0 H GLY A 9 -10.817 7.529 2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.659 6.773 4.671 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.634 5.317 3.696 1.00 0.00 H new ATOM 142 N TYR A 10 -7.679 6.195 2.238 1.00 0.00 N ATOM 143 CA TYR A 10 -7.472 4.777 2.419 1.00 0.00 C ATOM 144 C TYR A 10 -6.159 4.378 1.768 1.00 0.00 C ATOM 145 O TYR A 10 -5.750 4.973 0.777 1.00 0.00 O ATOM 146 CB TYR A 10 -8.590 3.962 1.752 1.00 0.00 C ATOM 147 CG TYR A 10 -9.299 3.026 2.700 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.573 2.171 3.552 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.699 3.034 2.746 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.245 1.343 4.459 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.379 2.183 3.626 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.655 1.333 4.490 1.00 0.00 C ATOM 153 OH TYR A 10 -11.314 0.541 5.380 1.00 0.00 O ATOM 0 H TYR A 10 -7.006 6.579 1.575 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.465 4.573 3.490 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.318 4.647 1.317 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.167 3.383 0.931 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.494 2.154 3.505 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.255 3.698 2.101 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.685 0.713 5.134 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.459 2.177 3.644 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.281 0.656 5.267 1.00 0.00 H new ATOM 163 N GLU A 11 -5.607 3.267 2.247 1.00 0.00 N ATOM 164 CA GLU A 11 -4.897 2.316 1.429 1.00 0.00 C ATOM 165 C GLU A 11 -5.391 0.916 1.831 1.00 0.00 C ATOM 166 O GLU A 11 -4.879 0.302 2.766 1.00 0.00 O ATOM 167 CB GLU A 11 -3.395 2.505 1.609 1.00 0.00 C ATOM 168 CG GLU A 11 -2.675 1.820 0.448 1.00 0.00 C ATOM 169 CD GLU A 11 -1.241 1.480 0.796 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.532 2.349 1.341 1.00 0.00 O ATOM 171 OE2 GLU A 11 -0.867 0.321 0.553 1.00 0.00 O ATOM 0 H GLU A 11 -5.647 3.007 3.233 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.090 2.458 0.366 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.148 3.566 1.634 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.071 2.079 2.559 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.209 0.909 0.176 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.692 2.472 -0.425 1.00 0.00 H new ATOM 178 N VAL A 12 -6.422 0.439 1.121 1.00 0.00 N ATOM 179 CA VAL A 12 -7.184 -0.785 1.390 1.00 0.00 C ATOM 180 C VAL A 12 -6.331 -2.054 1.370 1.00 0.00 C ATOM 181 O VAL A 12 -6.721 -3.075 1.937 1.00 0.00 O ATOM 182 CB VAL A 12 -8.353 -0.860 0.386 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.003 -2.241 0.274 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.418 0.134 0.843 1.00 0.00 C ATOM 0 H VAL A 12 -6.766 0.927 0.294 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.568 -0.732 2.409 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.944 -0.632 -0.598 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.814 -2.203 -0.453 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.259 -2.968 -0.050 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.399 -2.536 1.245 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.261 0.107 0.153 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.759 -0.132 1.843 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -8.995 1.138 0.859 1.00 0.00 H new ATOM 194 N HIS A 13 -5.152 -1.980 0.758 1.00 0.00 N ATOM 195 CA HIS A 13 -4.176 -3.043 0.755 1.00 0.00 C ATOM 196 C HIS A 13 -3.783 -3.428 2.181 1.00 0.00 C ATOM 197 O HIS A 13 -3.674 -4.613 2.470 1.00 0.00 O ATOM 198 CB HIS A 13 -2.998 -2.538 -0.080 1.00 0.00 C ATOM 199 CG HIS A 13 -1.674 -3.224 0.093 1.00 0.00 C ATOM 200 ND1 HIS A 13 -0.468 -2.574 0.195 1.00 0.00 N ATOM 201 CD2 HIS A 13 -1.411 -4.566 0.101 1.00 0.00 C ATOM 202 CE1 HIS A 13 0.496 -3.497 0.267 1.00 0.00 C ATOM 203 NE2 HIS A 13 -0.030 -4.728 0.213 1.00 0.00 N ATOM 0 H HIS A 13 -4.850 -1.155 0.240 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.571 -3.960 0.317 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.277 -2.609 -1.131 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.859 -1.480 0.142 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -0.332 -1.563 0.213 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.142 -5.358 0.033 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.550 -3.281 0.356 1.00 0.00 H new ATOM 211 N HIS A 14 -3.652 -2.456 3.089 1.00 0.00 N ATOM 212 CA HIS A 14 -3.388 -2.729 4.493 1.00 0.00 C ATOM 213 C HIS A 14 -4.659 -3.031 5.279 1.00 0.00 C ATOM 214 O HIS A 14 -4.547 -3.612 6.350 1.00 0.00 O ATOM 215 CB HIS A 14 -2.599 -1.567 5.096 1.00 0.00 C ATOM 216 CG HIS A 14 -1.286 -1.394 4.386 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.374 -2.388 4.114 1.00 0.00 N ATOM 218 CD2 HIS A 14 -0.892 -0.284 3.698 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.532 -1.891 3.262 1.00 0.00 C ATOM 220 NE2 HIS A 14 0.267 -0.607 2.990 1.00 0.00 N ATOM 0 H HIS A 14 -3.727 -1.463 2.866 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.785 -3.635 4.560 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.181 -0.649 5.024 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.424 -1.751 6.156 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.386 -3.335 4.494 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.389 0.675 3.701 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.361 -2.448 2.851 1.00 0.00 H new ATOM 228 N GLN A 15 -5.856 -2.708 4.772 1.00 0.00 N ATOM 229 CA GLN A 15 -7.101 -3.051 5.431 1.00 0.00 C ATOM 230 C GLN A 15 -7.390 -4.542 5.342 1.00 0.00 C ATOM 231 O GLN A 15 -7.823 -5.130 6.322 1.00 0.00 O ATOM 232 CB GLN A 15 -8.244 -2.263 4.800 1.00 0.00 C ATOM 233 CG GLN A 15 -9.478 -2.261 5.706 1.00 0.00 C ATOM 234 CD GLN A 15 -9.287 -1.487 7.011 1.00 0.00 C ATOM 235 OE1 GLN A 15 -8.307 -0.780 7.205 1.00 0.00 O ATOM 236 NE2 GLN A 15 -10.226 -1.618 7.934 1.00 0.00 N ATOM 0 H GLN A 15 -5.977 -2.202 3.894 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.009 -2.793 6.486 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.924 -1.238 4.614 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.499 -2.697 3.833 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.317 -1.831 5.159 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.745 -3.291 5.942 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -11.037 -2.211 7.756 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.139 -1.126 8.823 1.00 0.00 H new ATOM 245 N LYS A 16 -7.140 -5.157 4.186 1.00 0.00 N ATOM 246 CA LYS A 16 -7.230 -6.599 4.030 1.00 0.00 C ATOM 247 C LYS A 16 -5.947 -7.285 4.530 1.00 0.00 C ATOM 248 O LYS A 16 -5.990 -8.439 4.939 1.00 0.00 O ATOM 249 CB LYS A 16 -7.528 -6.892 2.558 1.00 0.00 C ATOM 250 CG LYS A 16 -7.775 -8.386 2.331 1.00 0.00 C ATOM 251 CD LYS A 16 -8.301 -8.648 0.919 1.00 0.00 C ATOM 252 CE LYS A 16 -8.743 -10.099 0.722 1.00 0.00 C ATOM 253 NZ LYS A 16 -7.687 -11.059 1.071 1.00 0.00 N ATOM 0 H LYS A 16 -6.870 -4.665 3.334 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.036 -7.007 4.639 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.402 -6.324 2.241 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.692 -6.561 1.942 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.848 -8.939 2.486 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.492 -8.755 3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.142 -7.984 0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.524 -8.406 0.194 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.624 -10.294 1.334 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.037 -10.248 -0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.990 -12.019 0.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.816 -10.819 0.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.506 -11.019 2.094 1.00 0.00 H new HETATM 267 N NH2 A 17 -4.807 -6.590 4.548 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 15.532 1.741 -12.775 1.00 0.00 C HETATM 272 O ACE B 0 16.638 1.583 -12.274 1.00 0.00 O HETATM 273 CH3 ACE B 0 15.359 1.609 -14.280 1.00 0.00 C HETATM 0 H1 ACE B 0 14.649 0.811 -14.496 1.00 0.00 H new HETATM 0 H2 ACE B 0 14.984 2.548 -14.687 1.00 0.00 H new HETATM 0 H3 ACE B 0 16.320 1.374 -14.737 1.00 0.00 H new ATOM 277 N ASP B 1 14.442 2.014 -12.051 1.00 0.00 N ATOM 278 CA ASP B 1 14.431 2.096 -10.589 1.00 0.00 C ATOM 279 C ASP B 1 14.551 0.741 -9.889 1.00 0.00 C ATOM 280 O ASP B 1 14.777 0.716 -8.684 1.00 0.00 O ATOM 281 CB ASP B 1 13.121 2.747 -10.147 1.00 0.00 C ATOM 282 CG ASP B 1 13.137 4.237 -10.429 1.00 0.00 C ATOM 283 OD1 ASP B 1 13.906 4.942 -9.762 1.00 0.00 O ATOM 284 OD2 ASP B 1 12.380 4.654 -11.336 1.00 0.00 O ATOM 0 H ASP B 1 13.529 2.187 -12.472 1.00 0.00 H new ATOM 0 HA ASP B 1 15.306 2.681 -10.304 1.00 0.00 H new ATOM 0 HB2 ASP B 1 12.285 2.283 -10.669 1.00 0.00 H new ATOM 0 HB3 ASP B 1 12.966 2.576 -9.082 1.00 0.00 H new ATOM 289 N ALA B 2 14.375 -0.351 -10.641 1.00 0.00 N ATOM 290 CA ALA B 2 14.263 -1.742 -10.213 1.00 0.00 C ATOM 291 C ALA B 2 15.175 -2.161 -9.065 1.00 0.00 C ATOM 292 O ALA B 2 14.733 -2.917 -8.210 1.00 0.00 O ATOM 293 CB ALA B 2 14.566 -2.613 -11.427 1.00 0.00 C ATOM 0 H ALA B 2 14.301 -0.272 -11.655 1.00 0.00 H new ATOM 0 HA ALA B 2 13.252 -1.866 -9.824 1.00 0.00 H new ATOM 0 HB1 ALA B 2 14.493 -3.664 -11.148 1.00 0.00 H new ATOM 0 HB2 ALA B 2 13.848 -2.397 -12.218 1.00 0.00 H new ATOM 0 HB3 ALA B 2 15.574 -2.402 -11.784 1.00 0.00 H new ATOM 299 N GLU B 3 16.419 -1.677 -9.034 1.00 0.00 N ATOM 300 CA GLU B 3 17.404 -1.976 -8.003 1.00 0.00 C ATOM 301 C GLU B 3 16.918 -1.693 -6.578 1.00 0.00 C ATOM 302 O GLU B 3 17.263 -2.446 -5.679 1.00 0.00 O ATOM 303 CB GLU B 3 18.701 -1.223 -8.307 1.00 0.00 C ATOM 304 CG GLU B 3 18.508 0.300 -8.360 1.00 0.00 C ATOM 305 CD GLU B 3 19.750 0.989 -8.890 1.00 0.00 C ATOM 306 OE1 GLU B 3 20.863 0.542 -8.590 1.00 0.00 O ATOM 307 OE2 GLU B 3 19.576 1.987 -9.623 1.00 0.00 O ATOM 0 H GLU B 3 16.776 -1.046 -9.752 1.00 0.00 H new ATOM 0 HA GLU B 3 17.582 -3.051 -8.032 1.00 0.00 H new ATOM 0 HB2 GLU B 3 19.443 -1.464 -7.545 1.00 0.00 H new ATOM 0 HB3 GLU B 3 19.100 -1.567 -9.261 1.00 0.00 H new ATOM 0 HG2 GLU B 3 17.656 0.540 -8.996 1.00 0.00 H new ATOM 0 HG3 GLU B 3 18.277 0.675 -7.363 1.00 0.00 H new ATOM 314 N PHE B 4 16.091 -0.668 -6.361 1.00 0.00 N ATOM 315 CA PHE B 4 15.449 -0.419 -5.075 1.00 0.00 C ATOM 316 C PHE B 4 13.931 -0.596 -5.169 1.00 0.00 C ATOM 317 O PHE B 4 13.307 -0.915 -4.162 1.00 0.00 O ATOM 318 CB PHE B 4 15.855 0.963 -4.576 1.00 0.00 C ATOM 319 CG PHE B 4 15.180 2.084 -5.320 1.00 0.00 C ATOM 320 CD1 PHE B 4 13.908 2.508 -4.912 1.00 0.00 C ATOM 321 CD2 PHE B 4 15.788 2.656 -6.449 1.00 0.00 C ATOM 322 CE1 PHE B 4 13.253 3.534 -5.607 1.00 0.00 C ATOM 323 CE2 PHE B 4 15.138 3.687 -7.144 1.00 0.00 C ATOM 324 CZ PHE B 4 13.866 4.122 -6.724 1.00 0.00 C ATOM 0 H PHE B 4 15.849 0.015 -7.079 1.00 0.00 H new ATOM 0 HA PHE B 4 15.787 -1.155 -4.345 1.00 0.00 H new ATOM 0 HB2 PHE B 4 15.616 1.044 -3.516 1.00 0.00 H new ATOM 0 HB3 PHE B 4 16.935 1.073 -4.669 1.00 0.00 H new ATOM 0 HD1 PHE B 4 13.432 2.044 -4.061 1.00 0.00 H new ATOM 0 HD2 PHE B 4 16.753 2.303 -6.781 1.00 0.00 H new ATOM 0 HE1 PHE B 4 12.279 3.871 -5.284 1.00 0.00 H new ATOM 0 HE2 PHE B 4 15.612 4.146 -7.999 1.00 0.00 H new ATOM 0 HZ PHE B 4 13.361 4.910 -7.263 1.00 0.00 H new ATOM 334 N ARG B 5 13.343 -0.481 -6.370 1.00 0.00 N ATOM 335 CA ARG B 5 12.014 -0.991 -6.683 1.00 0.00 C ATOM 336 C ARG B 5 12.110 -2.504 -6.899 1.00 0.00 C ATOM 337 O ARG B 5 11.864 -3.036 -7.977 1.00 0.00 O ATOM 338 CB ARG B 5 11.426 -0.230 -7.877 1.00 0.00 C ATOM 339 CG ARG B 5 10.939 1.181 -7.516 1.00 0.00 C ATOM 340 CD ARG B 5 9.846 1.222 -6.435 1.00 0.00 C ATOM 341 NE ARG B 5 8.742 0.297 -6.718 1.00 0.00 N ATOM 342 CZ ARG B 5 7.655 0.559 -7.454 1.00 0.00 C ATOM 343 NH1 ARG B 5 7.442 1.753 -8.005 1.00 0.00 N ATOM 344 NH2 ARG B 5 6.754 -0.399 -7.653 1.00 0.00 N ATOM 0 H ARG B 5 13.793 -0.021 -7.161 1.00 0.00 H new ATOM 0 HA ARG B 5 11.322 -0.825 -5.857 1.00 0.00 H new ATOM 0 HB2 ARG B 5 12.181 -0.157 -8.660 1.00 0.00 H new ATOM 0 HB3 ARG B 5 10.593 -0.800 -8.288 1.00 0.00 H new ATOM 0 HG2 ARG B 5 11.791 1.770 -7.176 1.00 0.00 H new ATOM 0 HG3 ARG B 5 10.559 1.662 -8.417 1.00 0.00 H new ATOM 0 HD2 ARG B 5 10.285 0.974 -5.469 1.00 0.00 H new ATOM 0 HD3 ARG B 5 9.455 2.236 -6.356 1.00 0.00 H new ATOM 0 HE ARG B 5 8.810 -0.637 -6.314 1.00 0.00 H new ATOM 0 HH11 ARG B 5 8.119 2.504 -7.872 1.00 0.00 H new ATOM 0 HH12 ARG B 5 6.602 1.916 -8.560 1.00 0.00 H new ATOM 0 HH21 ARG B 5 6.895 -1.324 -7.246 1.00 0.00 H new ATOM 0 HH22 ARG B 5 5.923 -0.209 -8.212 1.00 0.00 H new ATOM 358 N ARG B 6 12.516 -3.186 -5.829 1.00 0.00 N ATOM 359 CA ARG B 6 12.753 -4.604 -5.721 1.00 0.00 C ATOM 360 C ARG B 6 11.419 -5.350 -5.682 1.00 0.00 C ATOM 361 O ARG B 6 10.543 -4.998 -4.897 1.00 0.00 O ATOM 362 CB ARG B 6 13.530 -4.812 -4.412 1.00 0.00 C ATOM 363 CG ARG B 6 14.976 -4.305 -4.412 1.00 0.00 C ATOM 364 CD ARG B 6 15.952 -5.207 -5.173 1.00 0.00 C ATOM 365 NE ARG B 6 15.919 -4.965 -6.613 1.00 0.00 N ATOM 366 CZ ARG B 6 16.517 -5.712 -7.545 1.00 0.00 C ATOM 367 NH1 ARG B 6 17.228 -6.793 -7.229 1.00 0.00 N ATOM 368 NH2 ARG B 6 16.397 -5.366 -8.825 1.00 0.00 N ATOM 0 H ARG B 6 12.700 -2.709 -4.946 1.00 0.00 H new ATOM 0 HA ARG B 6 13.316 -4.986 -6.572 1.00 0.00 H new ATOM 0 HB2 ARG B 6 12.990 -4.314 -3.607 1.00 0.00 H new ATOM 0 HB3 ARG B 6 13.537 -5.877 -4.180 1.00 0.00 H new ATOM 0 HG2 ARG B 6 15.001 -3.308 -4.852 1.00 0.00 H new ATOM 0 HG3 ARG B 6 15.316 -4.207 -3.381 1.00 0.00 H new ATOM 0 HD2 ARG B 6 16.963 -5.040 -4.801 1.00 0.00 H new ATOM 0 HD3 ARG B 6 15.708 -6.251 -4.976 1.00 0.00 H new ATOM 0 HE ARG B 6 15.392 -4.153 -6.936 1.00 0.00 H new ATOM 0 HH11 ARG B 6 17.327 -7.070 -6.253 1.00 0.00 H new ATOM 0 HH12 ARG B 6 17.673 -7.343 -7.963 1.00 0.00 H new ATOM 0 HH21 ARG B 6 15.855 -4.541 -9.082 1.00 0.00 H new ATOM 0 HH22 ARG B 6 16.847 -5.926 -9.549 1.00 0.00 H new ATOM 382 N ASP B 7 11.273 -6.411 -6.481 1.00 0.00 N ATOM 383 CA ASP B 7 10.140 -7.325 -6.371 1.00 0.00 C ATOM 384 C ASP B 7 10.159 -8.104 -5.058 1.00 0.00 C ATOM 385 O ASP B 7 9.106 -8.572 -4.644 1.00 0.00 O ATOM 386 CB ASP B 7 10.134 -8.311 -7.544 1.00 0.00 C ATOM 387 CG ASP B 7 9.856 -7.609 -8.861 1.00 0.00 C ATOM 388 OD1 ASP B 7 8.880 -6.843 -8.918 1.00 0.00 O ATOM 389 OD2 ASP B 7 10.620 -7.834 -9.813 1.00 0.00 O ATOM 0 H ASP B 7 11.935 -6.657 -7.217 1.00 0.00 H new ATOM 0 HA ASP B 7 9.236 -6.717 -6.393 1.00 0.00 H new ATOM 0 HB2 ASP B 7 11.097 -8.819 -7.598 1.00 0.00 H new ATOM 0 HB3 ASP B 7 9.378 -9.077 -7.372 1.00 0.00 H new ATOM 394 N SER B 8 11.321 -8.229 -4.404 1.00 0.00 N ATOM 395 CA SER B 8 11.521 -8.982 -3.175 1.00 0.00 C ATOM 396 C SER B 8 10.714 -8.461 -1.978 1.00 0.00 C ATOM 397 O SER B 8 10.607 -9.182 -0.991 1.00 0.00 O ATOM 398 CB SER B 8 13.015 -9.009 -2.845 1.00 0.00 C ATOM 399 OG SER B 8 13.684 -9.910 -3.698 1.00 0.00 O ATOM 0 H SER B 8 12.178 -7.787 -4.737 1.00 0.00 H new ATOM 0 HA SER B 8 11.145 -9.989 -3.356 1.00 0.00 H new ATOM 0 HB2 SER B 8 13.438 -8.010 -2.955 1.00 0.00 H new ATOM 0 HB3 SER B 8 13.160 -9.304 -1.806 1.00 0.00 H new ATOM 0 HG SER B 8 14.639 -9.919 -3.480 1.00 0.00 H new ATOM 405 N GLY B 9 10.101 -7.271 -2.050 1.00 0.00 N ATOM 406 CA GLY B 9 9.108 -6.840 -1.084 1.00 0.00 C ATOM 407 C GLY B 9 7.767 -6.877 -1.807 1.00 0.00 C ATOM 408 O GLY B 9 7.348 -7.957 -2.206 1.00 0.00 O ATOM 0 H GLY B 9 10.287 -6.587 -2.784 1.00 0.00 H new ATOM 0 HA2 GLY B 9 9.100 -7.497 -0.215 1.00 0.00 H new ATOM 0 HA3 GLY B 9 9.327 -5.836 -0.722 1.00 0.00 H new ATOM 412 N TYR B 10 7.076 -5.751 -2.018 1.00 0.00 N ATOM 413 CA TYR B 10 7.398 -4.414 -1.557 1.00 0.00 C ATOM 414 C TYR B 10 6.222 -3.468 -1.775 1.00 0.00 C ATOM 415 O TYR B 10 5.360 -3.671 -2.629 1.00 0.00 O ATOM 416 CB TYR B 10 8.609 -3.864 -2.325 1.00 0.00 C ATOM 417 CG TYR B 10 9.780 -3.430 -1.473 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.624 -2.493 -0.435 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.048 -3.964 -1.741 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.737 -2.079 0.311 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.162 -3.567 -0.991 1.00 0.00 C ATOM 422 CZ TYR B 10 12.009 -2.628 0.047 1.00 0.00 C ATOM 423 OH TYR B 10 13.081 -2.282 0.810 1.00 0.00 O ATOM 0 H TYR B 10 6.211 -5.762 -2.559 1.00 0.00 H new ATOM 0 HA TYR B 10 7.625 -4.477 -0.493 1.00 0.00 H new ATOM 0 HB2 TYR B 10 8.953 -4.629 -3.021 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.282 -3.013 -2.922 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.646 -2.092 -0.213 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.167 -4.688 -2.533 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.620 -1.339 1.089 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.136 -3.980 -1.208 1.00 0.00 H new ATOM 0 HH TYR B 10 13.877 -2.755 0.489 1.00 0.00 H new ATOM 433 N GLU B 11 6.281 -2.356 -1.053 1.00 0.00 N ATOM 434 CA GLU B 11 5.580 -1.141 -1.361 1.00 0.00 C ATOM 435 C GLU B 11 6.502 -0.015 -0.894 1.00 0.00 C ATOM 436 O GLU B 11 6.303 0.564 0.169 1.00 0.00 O ATOM 437 CB GLU B 11 4.233 -1.172 -0.654 1.00 0.00 C ATOM 438 CG GLU B 11 3.338 -0.040 -1.155 1.00 0.00 C ATOM 439 CD GLU B 11 2.194 0.216 -0.192 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.898 -0.640 0.656 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.626 1.324 -0.292 1.00 0.00 O ATOM 0 H GLU B 11 6.844 -2.285 -0.206 1.00 0.00 H new ATOM 0 HA GLU B 11 5.359 -1.002 -2.419 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.747 -2.132 -0.828 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.379 -1.079 0.422 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.928 0.869 -1.274 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.941 -0.294 -2.138 1.00 0.00 H new ATOM 448 N VAL B 12 7.554 0.226 -1.685 1.00 0.00 N ATOM 449 CA VAL B 12 8.715 1.058 -1.396 1.00 0.00 C ATOM 450 C VAL B 12 8.344 2.439 -0.862 1.00 0.00 C ATOM 451 O VAL B 12 9.098 2.982 -0.062 1.00 0.00 O ATOM 452 CB VAL B 12 9.596 1.134 -2.662 1.00 0.00 C ATOM 453 CG1 VAL B 12 10.602 2.291 -2.647 1.00 0.00 C ATOM 454 CG2 VAL B 12 10.383 -0.177 -2.810 1.00 0.00 C ATOM 0 H VAL B 12 7.615 -0.190 -2.614 1.00 0.00 H new ATOM 0 HA VAL B 12 9.282 0.595 -0.588 1.00 0.00 H new ATOM 0 HB VAL B 12 8.915 1.302 -3.497 1.00 0.00 H new ATOM 0 HG11 VAL B 12 11.184 2.279 -3.568 1.00 0.00 H new ATOM 0 HG12 VAL B 12 10.067 3.237 -2.568 1.00 0.00 H new ATOM 0 HG13 VAL B 12 11.271 2.180 -1.794 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.007 -0.128 -3.703 1.00 0.00 H new ATOM 0 HG22 VAL B 12 11.015 -0.323 -1.934 1.00 0.00 H new ATOM 0 HG23 VAL B 12 9.687 -1.011 -2.899 1.00 0.00 H new ATOM 464 N HIS B 13 7.194 2.995 -1.253 1.00 0.00 N ATOM 465 CA HIS B 13 6.789 4.329 -0.857 1.00 0.00 C ATOM 466 C HIS B 13 6.586 4.487 0.655 1.00 0.00 C ATOM 467 O HIS B 13 6.659 5.615 1.132 1.00 0.00 O ATOM 468 CB HIS B 13 5.519 4.721 -1.616 1.00 0.00 C ATOM 469 CG HIS B 13 5.088 6.132 -1.322 1.00 0.00 C ATOM 470 ND1 HIS B 13 5.705 7.283 -1.754 1.00 0.00 N ATOM 471 CD2 HIS B 13 4.082 6.507 -0.479 1.00 0.00 C ATOM 472 CE1 HIS B 13 5.073 8.327 -1.197 1.00 0.00 C ATOM 473 NE2 HIS B 13 4.073 7.902 -0.415 1.00 0.00 N ATOM 0 H HIS B 13 6.521 2.523 -1.856 1.00 0.00 H new ATOM 0 HA HIS B 13 7.607 5.001 -1.117 1.00 0.00 H new ATOM 0 HB2 HIS B 13 5.691 4.612 -2.687 1.00 0.00 H new ATOM 0 HB3 HIS B 13 4.714 4.035 -1.351 1.00 0.00 H new ATOM 0 HD2 HIS B 13 3.412 5.842 0.046 1.00 0.00 H new ATOM 0 HE1 HIS B 13 5.334 9.363 -1.357 1.00 0.00 H new ATOM 0 HE2 HIS B 13 3.430 8.483 0.123 1.00 0.00 H new ATOM 481 N HIS B 14 6.376 3.405 1.421 1.00 0.00 N ATOM 482 CA HIS B 14 6.314 3.507 2.875 1.00 0.00 C ATOM 483 C HIS B 14 6.500 2.189 3.637 1.00 0.00 C ATOM 484 O HIS B 14 6.677 2.240 4.845 1.00 0.00 O ATOM 485 CB HIS B 14 5.034 4.234 3.328 1.00 0.00 C ATOM 486 CG HIS B 14 3.791 3.398 3.279 1.00 0.00 C ATOM 487 ND1 HIS B 14 2.979 3.123 4.347 1.00 0.00 N ATOM 488 CD2 HIS B 14 3.236 2.798 2.181 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.957 2.379 3.905 1.00 0.00 C ATOM 490 NE2 HIS B 14 2.067 2.154 2.589 1.00 0.00 N ATOM 0 H HIS B 14 6.248 2.461 1.056 1.00 0.00 H new ATOM 0 HA HIS B 14 7.185 4.104 3.144 1.00 0.00 H new ATOM 0 HB2 HIS B 14 5.176 4.591 4.348 1.00 0.00 H new ATOM 0 HB3 HIS B 14 4.890 5.113 2.700 1.00 0.00 H new ATOM 0 HD1 HIS B 14 3.126 3.430 5.308 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.633 2.819 1.177 1.00 0.00 H new ATOM 0 HE1 HIS B 14 1.153 2.010 4.525 1.00 0.00 H new ATOM 498 N GLN B 15 6.478 1.023 2.987 1.00 0.00 N ATOM 499 CA GLN B 15 6.658 -0.270 3.628 1.00 0.00 C ATOM 500 C GLN B 15 7.995 -0.886 3.244 1.00 0.00 C ATOM 501 O GLN B 15 8.467 -0.694 2.127 1.00 0.00 O ATOM 502 CB GLN B 15 5.542 -1.233 3.216 1.00 0.00 C ATOM 503 CG GLN B 15 4.103 -0.732 3.407 1.00 0.00 C ATOM 504 CD GLN B 15 3.714 -0.499 4.865 1.00 0.00 C ATOM 505 OE1 GLN B 15 4.559 -0.390 5.738 1.00 0.00 O ATOM 506 NE2 GLN B 15 2.425 -0.420 5.164 1.00 0.00 N ATOM 0 H GLN B 15 6.331 0.956 1.980 1.00 0.00 H new ATOM 0 HA GLN B 15 6.629 -0.108 4.705 1.00 0.00 H new ATOM 0 HB2 GLN B 15 5.679 -1.485 2.164 1.00 0.00 H new ATOM 0 HB3 GLN B 15 5.661 -2.156 3.783 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.977 0.199 2.855 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.416 -1.457 2.970 1.00 0.00 H new ATOM 0 HE21 GLN B 15 1.724 -0.512 4.429 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.134 -0.267 6.130 1.00 0.00 H new ATOM 515 N LYS B 16 8.560 -1.675 4.163 1.00 0.00 N ATOM 516 CA LYS B 16 9.843 -2.352 3.995 1.00 0.00 C ATOM 517 C LYS B 16 9.764 -3.551 3.041 1.00 0.00 C ATOM 518 O LYS B 16 10.798 -4.067 2.641 1.00 0.00 O ATOM 519 CB LYS B 16 10.384 -2.825 5.353 1.00 0.00 C ATOM 520 CG LYS B 16 10.466 -1.711 6.402 1.00 0.00 C ATOM 521 CD LYS B 16 11.251 -2.209 7.619 1.00 0.00 C ATOM 522 CE LYS B 16 11.479 -1.100 8.642 1.00 0.00 C ATOM 523 NZ LYS B 16 10.266 -0.813 9.415 1.00 0.00 N ATOM 0 H LYS B 16 8.124 -1.863 5.066 1.00 0.00 H new ATOM 0 HA LYS B 16 10.519 -1.620 3.554 1.00 0.00 H new ATOM 0 HB2 LYS B 16 9.745 -3.623 5.731 1.00 0.00 H new ATOM 0 HB3 LYS B 16 11.377 -3.252 5.210 1.00 0.00 H new ATOM 0 HG2 LYS B 16 10.952 -0.833 5.977 1.00 0.00 H new ATOM 0 HG3 LYS B 16 9.464 -1.406 6.703 1.00 0.00 H new ATOM 0 HD2 LYS B 16 10.710 -3.030 8.089 1.00 0.00 H new ATOM 0 HD3 LYS B 16 12.213 -2.606 7.293 1.00 0.00 H new ATOM 0 HE2 LYS B 16 12.282 -1.391 9.320 1.00 0.00 H new ATOM 0 HE3 LYS B 16 11.806 -0.195 8.130 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 10.462 -0.054 10.099 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 9.507 -0.511 8.771 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 9.968 -1.670 9.924 1.00 0.00 H new HETATM 537 N NH2 B 17 8.575 -4.018 2.661 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.842 0.824 1.586 1.00 0.00 ZN