USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 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 HD1:sc= 0.423 K(o=0.004,f=-1.9!) USER MOD Set 1.2: B 14 HIS : no HE2:sc= -0.419 K(o=0.004,f=-2.1) USER MOD Single : A 1 ASP N :NH3+ 149:sc= 0.0074 (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 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.397 X(o=-0.4,f=-0.44) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 ASP N :NH3+ -174:sc= -0.0264 (180deg=-0.0823) USER MOD Single : B 8 SER OG : rot 64:sc= 1.02 USER MOD Single : B 10 TYR OH : rot 167:sc= 0.438 USER MOD Single : B 13 HIS : no HE2:sc= 0.582 K(o=0.58,f=-2.4!) USER MOD Single : B 15 GLN : amide:sc= -0.0943 X(o=-0.094,f=0.28) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 -16.795 -4.022 -3.331 1.00 0.00 N ATOM 8 CA ASP A 1 -17.639 -3.212 -2.455 1.00 0.00 C ATOM 9 C ASP A 1 -17.526 -1.709 -2.736 1.00 0.00 C ATOM 10 O ASP A 1 -16.720 -1.267 -3.550 1.00 0.00 O ATOM 11 CB ASP A 1 -17.311 -3.549 -0.990 1.00 0.00 C ATOM 12 CG ASP A 1 -18.273 -4.598 -0.447 1.00 0.00 C ATOM 13 OD1 ASP A 1 -18.160 -5.768 -0.870 1.00 0.00 O ATOM 14 OD2 ASP A 1 -19.130 -4.227 0.372 1.00 0.00 O ATOM 0 H1 ASP A 1 -16.490 -4.878 -2.825 1.00 0.00 H new ATOM 0 H2 ASP A 1 -17.334 -4.294 -4.178 1.00 0.00 H new ATOM 0 H3 ASP A 1 -15.960 -3.471 -3.615 1.00 0.00 H new ATOM 0 HA ASP A 1 -18.680 -3.461 -2.659 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.287 -3.916 -0.917 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -17.370 -2.646 -0.383 1.00 0.00 H new ATOM 19 N ALA A 2 -18.365 -0.928 -2.046 1.00 0.00 N ATOM 20 CA ALA A 2 -18.531 0.504 -2.225 1.00 0.00 C ATOM 21 C ALA A 2 -18.187 1.276 -0.953 1.00 0.00 C ATOM 22 O ALA A 2 -17.152 1.933 -0.928 1.00 0.00 O ATOM 23 CB ALA A 2 -19.964 0.762 -2.702 1.00 0.00 C ATOM 0 H ALA A 2 -18.971 -1.302 -1.316 1.00 0.00 H new ATOM 0 HA ALA A 2 -17.834 0.869 -2.979 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -20.113 1.832 -2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -20.132 0.244 -3.646 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -20.668 0.393 -1.956 1.00 0.00 H new ATOM 29 N GLU A 3 -19.048 1.235 0.071 1.00 0.00 N ATOM 30 CA GLU A 3 -19.107 2.234 1.138 1.00 0.00 C ATOM 31 C GLU A 3 -17.793 2.470 1.881 1.00 0.00 C ATOM 32 O GLU A 3 -17.522 3.610 2.239 1.00 0.00 O ATOM 33 CB GLU A 3 -20.230 1.880 2.117 1.00 0.00 C ATOM 34 CG GLU A 3 -19.941 0.635 2.953 1.00 0.00 C ATOM 35 CD GLU A 3 -21.176 0.229 3.731 1.00 0.00 C ATOM 36 OE1 GLU A 3 -22.062 -0.424 3.104 1.00 0.00 O ATOM 37 OE2 GLU A 3 -21.265 0.583 4.897 1.00 0.00 O ATOM 0 H GLU A 3 -19.736 0.490 0.181 1.00 0.00 H new ATOM 0 HA GLU A 3 -19.316 3.183 0.643 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -20.399 2.725 2.785 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.153 1.726 1.558 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -19.626 -0.182 2.304 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.118 0.832 3.640 1.00 0.00 H new ATOM 44 N PHE A 4 -16.986 1.427 2.099 1.00 0.00 N ATOM 45 CA PHE A 4 -15.698 1.503 2.784 1.00 0.00 C ATOM 46 C PHE A 4 -14.517 1.303 1.830 1.00 0.00 C ATOM 47 O PHE A 4 -13.379 1.549 2.231 1.00 0.00 O ATOM 48 CB PHE A 4 -15.665 0.433 3.867 1.00 0.00 C ATOM 49 CG PHE A 4 -15.510 -0.963 3.307 1.00 0.00 C ATOM 50 CD1 PHE A 4 -16.634 -1.671 2.864 1.00 0.00 C ATOM 51 CD2 PHE A 4 -14.235 -1.547 3.218 1.00 0.00 C ATOM 52 CE1 PHE A 4 -16.495 -2.985 2.392 1.00 0.00 C ATOM 53 CE2 PHE A 4 -14.089 -2.856 2.730 1.00 0.00 C ATOM 54 CZ PHE A 4 -15.224 -3.581 2.333 1.00 0.00 C ATOM 0 H PHE A 4 -17.220 0.482 1.794 1.00 0.00 H new ATOM 0 HA PHE A 4 -15.598 2.500 3.213 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -14.841 0.639 4.550 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -16.584 0.485 4.451 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -17.608 -1.205 2.886 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -13.364 -0.987 3.526 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -17.366 -3.539 2.074 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.108 -3.303 2.660 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.120 -4.597 1.982 1.00 0.00 H new ATOM 64 N ARG A 5 -14.792 0.872 0.588 1.00 0.00 N ATOM 65 CA ARG A 5 -13.863 0.856 -0.532 1.00 0.00 C ATOM 66 C ARG A 5 -13.681 2.294 -1.028 1.00 0.00 C ATOM 67 O ARG A 5 -14.062 2.639 -2.143 1.00 0.00 O ATOM 68 CB ARG A 5 -14.386 -0.086 -1.628 1.00 0.00 C ATOM 69 CG ARG A 5 -14.328 -1.580 -1.263 1.00 0.00 C ATOM 70 CD ARG A 5 -12.931 -2.094 -0.897 1.00 0.00 C ATOM 71 NE ARG A 5 -11.899 -1.675 -1.859 1.00 0.00 N ATOM 72 CZ ARG A 5 -11.652 -2.234 -3.052 1.00 0.00 C ATOM 73 NH1 ARG A 5 -12.345 -3.289 -3.483 1.00 0.00 N ATOM 74 NH2 ARG A 5 -10.696 -1.726 -3.832 1.00 0.00 N ATOM 0 H ARG A 5 -15.712 0.511 0.336 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.888 0.474 -0.229 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.418 0.180 -1.857 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.806 0.076 -2.537 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.999 -1.762 -0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.706 -2.161 -2.104 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.664 -1.732 0.096 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.952 -3.183 -0.844 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.315 -0.882 -1.592 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.081 -3.688 -2.901 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.139 -3.697 -4.395 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.159 -0.917 -3.519 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.503 -2.146 -4.741 1.00 0.00 H new ATOM 88 N ARG A 6 -13.156 3.152 -0.151 1.00 0.00 N ATOM 89 CA ARG A 6 -13.110 4.588 -0.307 1.00 0.00 C ATOM 90 C ARG A 6 -11.715 5.030 -0.689 1.00 0.00 C ATOM 91 O ARG A 6 -10.729 4.407 -0.311 1.00 0.00 O ATOM 92 CB ARG A 6 -13.555 5.253 0.997 1.00 0.00 C ATOM 93 CG ARG A 6 -15.030 5.004 1.312 1.00 0.00 C ATOM 94 CD ARG A 6 -15.993 5.677 0.327 1.00 0.00 C ATOM 95 NE ARG A 6 -16.410 4.772 -0.753 1.00 0.00 N ATOM 96 CZ ARG A 6 -16.221 4.930 -2.074 1.00 0.00 C ATOM 97 NH1 ARG A 6 -15.572 5.974 -2.591 1.00 0.00 N ATOM 98 NH2 ARG A 6 -16.689 4.007 -2.911 1.00 0.00 N ATOM 0 H ARG A 6 -12.735 2.840 0.724 1.00 0.00 H new ATOM 0 HA ARG A 6 -13.787 4.889 -1.106 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -12.944 4.878 1.818 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -13.378 6.326 0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.216 3.930 1.312 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.243 5.364 2.318 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -16.874 6.027 0.865 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -15.513 6.556 -0.104 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.900 3.925 -0.466 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -15.195 6.695 -1.976 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -15.453 6.051 -3.601 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.184 3.193 -2.547 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -16.553 4.114 -3.916 1.00 0.00 H new ATOM 112 N ASP A 7 -11.660 6.126 -1.441 1.00 0.00 N ATOM 113 CA ASP A 7 -10.434 6.696 -1.953 1.00 0.00 C ATOM 114 C ASP A 7 -9.856 7.781 -1.045 1.00 0.00 C ATOM 115 O ASP A 7 -8.658 8.043 -1.104 1.00 0.00 O ATOM 116 CB ASP A 7 -10.730 7.264 -3.335 1.00 0.00 C ATOM 117 CG ASP A 7 -9.419 7.399 -4.079 1.00 0.00 C ATOM 118 OD1 ASP A 7 -8.993 6.366 -4.620 1.00 0.00 O ATOM 119 OD2 ASP A 7 -8.837 8.503 -4.060 1.00 0.00 O ATOM 0 H ASP A 7 -12.492 6.649 -1.714 1.00 0.00 H new ATOM 0 HA ASP A 7 -9.678 5.912 -2.000 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.410 6.608 -3.878 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.221 8.233 -3.251 1.00 0.00 H new ATOM 124 N SER A 8 -10.683 8.408 -0.201 1.00 0.00 N ATOM 125 CA SER A 8 -10.262 9.496 0.668 1.00 0.00 C ATOM 126 C SER A 8 -9.361 9.048 1.831 1.00 0.00 C ATOM 127 O SER A 8 -8.972 9.884 2.637 1.00 0.00 O ATOM 128 CB SER A 8 -11.486 10.255 1.179 1.00 0.00 C ATOM 129 OG SER A 8 -12.226 10.782 0.103 1.00 0.00 O ATOM 0 H SER A 8 -11.670 8.168 -0.106 1.00 0.00 H new ATOM 0 HA SER A 8 -9.644 10.160 0.064 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.115 9.587 1.768 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.171 11.062 1.840 1.00 0.00 H new ATOM 0 HG SER A 8 -13.007 11.263 0.448 1.00 0.00 H new ATOM 135 N GLY A 9 -8.988 7.764 1.908 1.00 0.00 N ATOM 136 CA GLY A 9 -7.845 7.312 2.678 1.00 0.00 C ATOM 137 C GLY A 9 -6.698 7.236 1.673 1.00 0.00 C ATOM 138 O GLY A 9 -6.228 8.276 1.226 1.00 0.00 O ATOM 0 H GLY A 9 -9.482 7.011 1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.615 8.005 3.488 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.035 6.341 3.134 1.00 0.00 H new ATOM 142 N TYR A 10 -6.246 6.050 1.254 1.00 0.00 N ATOM 143 CA TYR A 10 -6.615 4.742 1.728 1.00 0.00 C ATOM 144 C TYR A 10 -5.710 3.710 1.075 1.00 0.00 C ATOM 145 O TYR A 10 -5.418 3.776 -0.118 1.00 0.00 O ATOM 146 CB TYR A 10 -8.065 4.404 1.362 1.00 0.00 C ATOM 147 CG TYR A 10 -8.909 3.915 2.518 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.440 2.912 3.383 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.206 4.416 2.690 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.268 2.386 4.380 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.054 3.860 3.659 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.593 2.842 4.516 1.00 0.00 C ATOM 153 OH TYR A 10 -11.416 2.305 5.461 1.00 0.00 O ATOM 0 H TYR A 10 -5.552 5.992 0.509 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.513 4.732 2.813 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.534 5.291 0.936 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.061 3.641 0.584 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.430 2.544 3.277 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.554 5.233 2.075 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.889 1.627 5.048 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.070 4.216 3.749 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.294 2.738 5.415 1.00 0.00 H new ATOM 163 N GLU A 11 -5.405 2.682 1.855 1.00 0.00 N ATOM 164 CA GLU A 11 -5.216 1.344 1.363 1.00 0.00 C ATOM 165 C GLU A 11 -6.191 0.465 2.145 1.00 0.00 C ATOM 166 O GLU A 11 -5.890 0.013 3.253 1.00 0.00 O ATOM 167 CB GLU A 11 -3.773 0.929 1.591 1.00 0.00 C ATOM 168 CG GLU A 11 -2.828 1.443 0.501 1.00 0.00 C ATOM 169 CD GLU A 11 -1.437 0.901 0.772 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.807 1.393 1.718 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.039 -0.062 0.078 1.00 0.00 O ATOM 0 H GLU A 11 -5.282 2.767 2.864 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.408 1.257 0.294 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.441 1.303 2.559 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.715 -0.159 1.633 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.174 1.123 -0.482 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.815 2.533 0.495 1.00 0.00 H new ATOM 178 N VAL A 12 -7.385 0.267 1.571 1.00 0.00 N ATOM 179 CA VAL A 12 -8.485 -0.445 2.208 1.00 0.00 C ATOM 180 C VAL A 12 -8.117 -1.908 2.436 1.00 0.00 C ATOM 181 O VAL A 12 -8.584 -2.490 3.407 1.00 0.00 O ATOM 182 CB VAL A 12 -9.790 -0.341 1.389 1.00 0.00 C ATOM 183 CG1 VAL A 12 -10.957 -0.952 2.180 1.00 0.00 C ATOM 184 CG2 VAL A 12 -10.181 1.098 1.033 1.00 0.00 C ATOM 0 H VAL A 12 -7.611 0.605 0.636 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.663 0.030 3.173 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.597 -0.881 0.462 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -11.873 -0.874 1.595 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -10.746 -2.001 2.387 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -11.080 -0.414 3.120 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.107 1.092 0.458 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.326 1.673 1.948 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.389 1.554 0.440 1.00 0.00 H new ATOM 194 N HIS A 13 -7.263 -2.490 1.584 1.00 0.00 N ATOM 195 CA HIS A 13 -6.848 -3.874 1.711 1.00 0.00 C ATOM 196 C HIS A 13 -5.994 -4.107 2.964 1.00 0.00 C ATOM 197 O HIS A 13 -6.109 -5.173 3.563 1.00 0.00 O ATOM 198 CB HIS A 13 -6.114 -4.301 0.439 1.00 0.00 C ATOM 199 CG HIS A 13 -5.678 -5.741 0.439 1.00 0.00 C ATOM 200 ND1 HIS A 13 -6.474 -6.839 0.216 1.00 0.00 N ATOM 201 CD2 HIS A 13 -4.411 -6.201 0.660 1.00 0.00 C ATOM 202 CE1 HIS A 13 -5.701 -7.932 0.309 1.00 0.00 C ATOM 203 NE2 HIS A 13 -4.431 -7.594 0.570 1.00 0.00 N ATOM 0 H HIS A 13 -6.846 -2.005 0.790 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.737 -4.493 1.832 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.764 -4.129 -0.419 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.238 -3.667 0.307 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.544 -5.592 0.868 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.054 -8.946 0.190 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -3.639 -8.227 0.681 1.00 0.00 H new ATOM 211 N HIS A 14 -5.195 -3.121 3.404 1.00 0.00 N ATOM 212 CA HIS A 14 -4.508 -3.205 4.690 1.00 0.00 C ATOM 213 C HIS A 14 -5.468 -3.029 5.861 1.00 0.00 C ATOM 214 O HIS A 14 -5.249 -3.625 6.907 1.00 0.00 O ATOM 215 CB HIS A 14 -3.398 -2.159 4.803 1.00 0.00 C ATOM 216 CG HIS A 14 -2.268 -2.322 3.826 1.00 0.00 C ATOM 217 ND1 HIS A 14 -1.681 -3.491 3.400 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.547 -1.296 3.292 1.00 0.00 C ATOM 219 CE1 HIS A 14 -0.634 -3.165 2.625 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.516 -1.836 2.521 1.00 0.00 N ATOM 0 H HIS A 14 -5.013 -2.262 2.885 1.00 0.00 H new ATOM 0 HA HIS A 14 -4.072 -4.203 4.735 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.836 -1.170 4.667 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.991 -2.191 5.814 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.740 -0.244 3.440 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.023 -3.878 2.150 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.185 -1.322 1.987 1.00 0.00 H new ATOM 228 N GLN A 15 -6.518 -2.219 5.714 1.00 0.00 N ATOM 229 CA GLN A 15 -7.385 -1.866 6.823 1.00 0.00 C ATOM 230 C GLN A 15 -8.472 -2.897 7.089 1.00 0.00 C ATOM 231 O GLN A 15 -8.782 -3.147 8.248 1.00 0.00 O ATOM 232 CB GLN A 15 -7.999 -0.494 6.542 1.00 0.00 C ATOM 233 CG GLN A 15 -6.979 0.625 6.784 1.00 0.00 C ATOM 234 CD GLN A 15 -6.477 0.609 8.223 1.00 0.00 C ATOM 235 OE1 GLN A 15 -5.354 0.207 8.493 1.00 0.00 O ATOM 236 NE2 GLN A 15 -7.326 0.981 9.170 1.00 0.00 N ATOM 0 H GLN A 15 -6.784 -1.795 4.825 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.778 -1.838 7.728 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.351 -0.453 5.511 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.868 -0.343 7.182 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.138 0.508 6.101 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.435 1.591 6.566 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.257 1.313 8.919 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.048 0.936 10.150 1.00 0.00 H new ATOM 245 N LYS A 16 -9.038 -3.484 6.032 1.00 0.00 N ATOM 246 CA LYS A 16 -10.213 -4.345 6.067 1.00 0.00 C ATOM 247 C LYS A 16 -9.943 -5.689 5.370 1.00 0.00 C ATOM 248 O LYS A 16 -10.867 -6.472 5.186 1.00 0.00 O ATOM 249 CB LYS A 16 -11.398 -3.612 5.404 1.00 0.00 C ATOM 250 CG LYS A 16 -11.760 -2.247 6.003 1.00 0.00 C ATOM 251 CD LYS A 16 -12.108 -2.296 7.490 1.00 0.00 C ATOM 252 CE LYS A 16 -12.510 -0.898 7.930 1.00 0.00 C ATOM 253 NZ LYS A 16 -12.694 -0.825 9.386 1.00 0.00 N ATOM 0 H LYS A 16 -8.670 -3.364 5.088 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.458 -4.565 7.106 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.170 -3.475 4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -12.276 -4.256 5.460 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.923 -1.564 5.858 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.607 -1.834 5.455 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.922 -2.999 7.667 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.253 -2.646 8.069 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.746 -0.184 7.622 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.435 -0.610 7.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.968 0.142 9.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.441 -1.489 9.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.804 -1.077 9.861 1.00 0.00 H new ATOM 277 N ASP B 1 19.821 6.672 -0.216 1.00 0.00 N ATOM 278 CA ASP B 1 18.407 6.322 -0.134 1.00 0.00 C ATOM 279 C ASP B 1 18.093 4.986 -0.776 1.00 0.00 C ATOM 280 O ASP B 1 17.112 4.368 -0.383 1.00 0.00 O ATOM 281 CB ASP B 1 17.573 7.352 -0.881 1.00 0.00 C ATOM 282 CG ASP B 1 17.605 8.742 -0.275 1.00 0.00 C ATOM 283 OD1 ASP B 1 17.553 8.757 1.047 1.00 0.00 O ATOM 284 OD2 ASP B 1 17.678 9.693 -0.958 1.00 0.00 O ATOM 0 H1 ASP B 1 19.995 7.543 0.326 1.00 0.00 H new ATOM 0 H2 ASP B 1 20.394 5.899 0.178 1.00 0.00 H new ATOM 0 H3 ASP B 1 20.084 6.825 -1.211 1.00 0.00 H new ATOM 0 HA ASP B 1 18.173 6.283 0.930 1.00 0.00 H new ATOM 0 HB2 ASP B 1 17.926 7.410 -1.911 1.00 0.00 H new ATOM 0 HB3 ASP B 1 16.539 7.008 -0.917 1.00 0.00 H new ATOM 289 N ALA B 2 18.881 4.570 -1.776 1.00 0.00 N ATOM 290 CA ALA B 2 18.584 3.415 -2.612 1.00 0.00 C ATOM 291 C ALA B 2 18.424 2.119 -1.819 1.00 0.00 C ATOM 292 O ALA B 2 17.742 1.222 -2.290 1.00 0.00 O ATOM 293 CB ALA B 2 19.693 3.245 -3.639 1.00 0.00 C ATOM 0 H ALA B 2 19.753 5.037 -2.025 1.00 0.00 H new ATOM 0 HA ALA B 2 17.626 3.608 -3.095 1.00 0.00 H new ATOM 0 HB1 ALA B 2 19.477 2.382 -4.268 1.00 0.00 H new ATOM 0 HB2 ALA B 2 19.755 4.139 -4.259 1.00 0.00 H new ATOM 0 HB3 ALA B 2 20.643 3.092 -3.127 1.00 0.00 H new ATOM 299 N GLU B 3 19.013 2.043 -0.622 1.00 0.00 N ATOM 300 CA GLU B 3 18.903 0.955 0.340 1.00 0.00 C ATOM 301 C GLU B 3 17.464 0.665 0.784 1.00 0.00 C ATOM 302 O GLU B 3 17.186 -0.475 1.146 1.00 0.00 O ATOM 303 CB GLU B 3 19.813 1.264 1.541 1.00 0.00 C ATOM 304 CG GLU B 3 19.615 2.677 2.114 1.00 0.00 C ATOM 305 CD GLU B 3 20.450 2.894 3.368 1.00 0.00 C ATOM 306 OE1 GLU B 3 21.689 2.871 3.257 1.00 0.00 O ATOM 307 OE2 GLU B 3 19.851 3.081 4.442 1.00 0.00 O ATOM 0 H GLU B 3 19.617 2.791 -0.282 1.00 0.00 H new ATOM 0 HA GLU B 3 19.230 0.040 -0.154 1.00 0.00 H new ATOM 0 HB2 GLU B 3 19.625 0.532 2.327 1.00 0.00 H new ATOM 0 HB3 GLU B 3 20.853 1.146 1.238 1.00 0.00 H new ATOM 0 HG2 GLU B 3 19.888 3.417 1.362 1.00 0.00 H new ATOM 0 HG3 GLU B 3 18.561 2.832 2.346 1.00 0.00 H new ATOM 314 N PHE B 4 16.550 1.643 0.723 1.00 0.00 N ATOM 315 CA PHE B 4 15.119 1.455 0.956 1.00 0.00 C ATOM 316 C PHE B 4 14.263 1.898 -0.235 1.00 0.00 C ATOM 317 O PHE B 4 13.147 1.405 -0.391 1.00 0.00 O ATOM 318 CB PHE B 4 14.716 2.208 2.217 1.00 0.00 C ATOM 319 CG PHE B 4 14.600 3.704 2.056 1.00 0.00 C ATOM 320 CD1 PHE B 4 13.373 4.272 1.677 1.00 0.00 C ATOM 321 CD2 PHE B 4 15.707 4.525 2.304 1.00 0.00 C ATOM 322 CE1 PHE B 4 13.240 5.669 1.607 1.00 0.00 C ATOM 323 CE2 PHE B 4 15.580 5.921 2.214 1.00 0.00 C ATOM 324 CZ PHE B 4 14.345 6.496 1.875 1.00 0.00 C ATOM 0 H PHE B 4 16.795 2.609 0.505 1.00 0.00 H new ATOM 0 HA PHE B 4 14.937 0.388 1.083 1.00 0.00 H new ATOM 0 HB2 PHE B 4 13.758 1.820 2.564 1.00 0.00 H new ATOM 0 HB3 PHE B 4 15.447 1.997 2.997 1.00 0.00 H new ATOM 0 HD1 PHE B 4 12.533 3.636 1.440 1.00 0.00 H new ATOM 0 HD2 PHE B 4 16.658 4.085 2.564 1.00 0.00 H new ATOM 0 HE1 PHE B 4 12.288 6.108 1.347 1.00 0.00 H new ATOM 0 HE2 PHE B 4 16.434 6.553 2.406 1.00 0.00 H new ATOM 0 HZ PHE B 4 14.244 7.570 1.820 1.00 0.00 H new ATOM 334 N ARG B 5 14.812 2.773 -1.092 1.00 0.00 N ATOM 335 CA ARG B 5 14.374 3.022 -2.458 1.00 0.00 C ATOM 336 C ARG B 5 15.030 1.966 -3.362 1.00 0.00 C ATOM 337 O ARG B 5 15.652 2.275 -4.378 1.00 0.00 O ATOM 338 CB ARG B 5 14.684 4.472 -2.858 1.00 0.00 C ATOM 339 CG ARG B 5 14.053 5.519 -1.924 1.00 0.00 C ATOM 340 CD ARG B 5 12.552 5.340 -1.668 1.00 0.00 C ATOM 341 NE ARG B 5 11.753 5.494 -2.890 1.00 0.00 N ATOM 342 CZ ARG B 5 10.547 6.079 -2.965 1.00 0.00 C ATOM 343 NH1 ARG B 5 9.940 6.574 -1.884 1.00 0.00 N ATOM 344 NH2 ARG B 5 9.925 6.170 -4.139 1.00 0.00 N ATOM 0 H ARG B 5 15.612 3.350 -0.830 1.00 0.00 H new ATOM 0 HA ARG B 5 13.294 2.922 -2.562 1.00 0.00 H new ATOM 0 HB2 ARG B 5 15.765 4.613 -2.870 1.00 0.00 H new ATOM 0 HB3 ARG B 5 14.329 4.643 -3.874 1.00 0.00 H new ATOM 0 HG2 ARG B 5 14.575 5.492 -0.967 1.00 0.00 H new ATOM 0 HG3 ARG B 5 14.218 6.509 -2.349 1.00 0.00 H new ATOM 0 HD2 ARG B 5 12.374 4.352 -1.243 1.00 0.00 H new ATOM 0 HD3 ARG B 5 12.223 6.069 -0.928 1.00 0.00 H new ATOM 0 HE ARG B 5 12.148 5.125 -3.755 1.00 0.00 H new ATOM 0 HH11 ARG B 5 10.393 6.513 -0.972 1.00 0.00 H new ATOM 0 HH12 ARG B 5 9.024 7.013 -1.970 1.00 0.00 H new ATOM 0 HH21 ARG B 5 10.365 5.795 -4.980 1.00 0.00 H new ATOM 0 HH22 ARG B 5 9.009 6.614 -4.198 1.00 0.00 H new ATOM 358 N ARG B 6 14.891 0.708 -2.921 1.00 0.00 N ATOM 359 CA ARG B 6 15.236 -0.560 -3.543 1.00 0.00 C ATOM 360 C ARG B 6 14.627 -0.688 -4.944 1.00 0.00 C ATOM 361 O ARG B 6 13.829 0.155 -5.339 1.00 0.00 O ATOM 362 CB ARG B 6 14.673 -1.638 -2.602 1.00 0.00 C ATOM 363 CG ARG B 6 15.372 -1.794 -1.241 1.00 0.00 C ATOM 364 CD ARG B 6 16.748 -2.466 -1.299 1.00 0.00 C ATOM 365 NE ARG B 6 17.769 -1.566 -1.826 1.00 0.00 N ATOM 366 CZ ARG B 6 18.973 -1.913 -2.292 1.00 0.00 C ATOM 367 NH1 ARG B 6 19.427 -3.163 -2.189 1.00 0.00 N ATOM 368 NH2 ARG B 6 19.724 -0.979 -2.878 1.00 0.00 N ATOM 0 H ARG B 6 14.481 0.546 -2.001 1.00 0.00 H new ATOM 0 HA ARG B 6 16.313 -0.654 -3.679 1.00 0.00 H new ATOM 0 HB2 ARG B 6 13.621 -1.418 -2.422 1.00 0.00 H new ATOM 0 HB3 ARG B 6 14.714 -2.597 -3.119 1.00 0.00 H new ATOM 0 HG2 ARG B 6 15.484 -0.808 -0.790 1.00 0.00 H new ATOM 0 HG3 ARG B 6 14.727 -2.375 -0.581 1.00 0.00 H new ATOM 0 HD2 ARG B 6 17.034 -2.795 -0.300 1.00 0.00 H new ATOM 0 HD3 ARG B 6 16.691 -3.357 -1.924 1.00 0.00 H new ATOM 0 HE ARG B 6 17.541 -0.572 -1.840 1.00 0.00 H new ATOM 0 HH11 ARG B 6 18.852 -3.880 -1.747 1.00 0.00 H new ATOM 0 HH12 ARG B 6 20.349 -3.402 -2.553 1.00 0.00 H new ATOM 0 HH21 ARG B 6 19.376 -0.024 -2.963 1.00 0.00 H new ATOM 0 HH22 ARG B 6 20.646 -1.220 -3.241 1.00 0.00 H new ATOM 382 N ASP B 7 14.977 -1.741 -5.695 1.00 0.00 N ATOM 383 CA ASP B 7 14.316 -2.066 -6.962 1.00 0.00 C ATOM 384 C ASP B 7 13.242 -3.140 -6.756 1.00 0.00 C ATOM 385 O ASP B 7 12.176 -3.071 -7.360 1.00 0.00 O ATOM 386 CB ASP B 7 15.356 -2.480 -8.014 1.00 0.00 C ATOM 387 CG ASP B 7 15.965 -3.859 -7.788 1.00 0.00 C ATOM 388 OD1 ASP B 7 16.983 -3.930 -7.079 1.00 0.00 O ATOM 389 OD2 ASP B 7 15.416 -4.839 -8.331 1.00 0.00 O ATOM 0 H ASP B 7 15.724 -2.388 -5.441 1.00 0.00 H new ATOM 0 HA ASP B 7 13.808 -1.177 -7.335 1.00 0.00 H new ATOM 0 HB2 ASP B 7 14.888 -2.460 -8.998 1.00 0.00 H new ATOM 0 HB3 ASP B 7 16.156 -1.740 -8.027 1.00 0.00 H new ATOM 394 N SER B 8 13.516 -4.105 -5.875 1.00 0.00 N ATOM 395 CA SER B 8 12.637 -5.198 -5.500 1.00 0.00 C ATOM 396 C SER B 8 12.306 -5.108 -4.010 1.00 0.00 C ATOM 397 O SER B 8 13.144 -4.687 -3.219 1.00 0.00 O ATOM 398 CB SER B 8 13.333 -6.528 -5.794 1.00 0.00 C ATOM 399 OG SER B 8 13.639 -6.656 -7.162 1.00 0.00 O ATOM 0 H SER B 8 14.408 -4.140 -5.381 1.00 0.00 H new ATOM 0 HA SER B 8 11.713 -5.135 -6.074 1.00 0.00 H new ATOM 0 HB2 SER B 8 14.248 -6.599 -5.207 1.00 0.00 H new ATOM 0 HB3 SER B 8 12.691 -7.353 -5.484 1.00 0.00 H new ATOM 0 HG SER B 8 14.281 -5.962 -7.420 1.00 0.00 H new ATOM 405 N GLY B 9 11.097 -5.522 -3.621 1.00 0.00 N ATOM 406 CA GLY B 9 10.614 -5.502 -2.257 1.00 0.00 C ATOM 407 C GLY B 9 9.262 -6.211 -2.244 1.00 0.00 C ATOM 408 O GLY B 9 9.179 -7.355 -2.671 1.00 0.00 O ATOM 0 H GLY B 9 10.411 -5.892 -4.279 1.00 0.00 H new ATOM 0 HA2 GLY B 9 11.318 -6.004 -1.593 1.00 0.00 H new ATOM 0 HA3 GLY B 9 10.514 -4.477 -1.900 1.00 0.00 H new ATOM 412 N TYR B 10 8.166 -5.582 -1.818 1.00 0.00 N ATOM 413 CA TYR B 10 8.033 -4.174 -1.512 1.00 0.00 C ATOM 414 C TYR B 10 6.639 -3.873 -0.981 1.00 0.00 C ATOM 415 O TYR B 10 5.654 -4.481 -1.392 1.00 0.00 O ATOM 416 CB TYR B 10 8.201 -3.351 -2.801 1.00 0.00 C ATOM 417 CG TYR B 10 9.283 -2.311 -2.808 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.463 -1.443 -1.717 1.00 0.00 C ATOM 419 CD2 TYR B 10 10.070 -2.176 -3.959 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.396 -0.402 -1.796 1.00 0.00 C ATOM 421 CE2 TYR B 10 11.010 -1.144 -4.042 1.00 0.00 C ATOM 422 CZ TYR B 10 11.147 -0.228 -2.978 1.00 0.00 C ATOM 423 OH TYR B 10 11.944 0.861 -3.118 1.00 0.00 O ATOM 0 H TYR B 10 7.292 -6.086 -1.670 1.00 0.00 H new ATOM 0 HA TYR B 10 8.790 -3.919 -0.770 1.00 0.00 H new ATOM 0 HB2 TYR B 10 8.390 -4.042 -3.622 1.00 0.00 H new ATOM 0 HB3 TYR B 10 7.253 -2.856 -3.013 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.881 -1.579 -0.817 1.00 0.00 H new ATOM 0 HD2 TYR B 10 9.951 -2.867 -4.780 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.540 0.264 -0.958 1.00 0.00 H new ATOM 0 HE2 TYR B 10 11.631 -1.048 -4.920 1.00 0.00 H new ATOM 0 HH TYR B 10 12.548 0.729 -3.879 1.00 0.00 H new ATOM 433 N GLU B 11 6.550 -2.752 -0.273 1.00 0.00 N ATOM 434 CA GLU B 11 5.701 -1.698 -0.772 1.00 0.00 C ATOM 435 C GLU B 11 6.442 -0.381 -0.554 1.00 0.00 C ATOM 436 O GLU B 11 6.812 -0.050 0.573 1.00 0.00 O ATOM 437 CB GLU B 11 4.364 -1.720 -0.057 1.00 0.00 C ATOM 438 CG GLU B 11 3.333 -0.894 -0.829 1.00 0.00 C ATOM 439 CD GLU B 11 2.079 -0.665 0.003 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.491 -1.655 0.477 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.726 0.513 0.193 1.00 0.00 O ATOM 0 H GLU B 11 7.033 -2.561 0.605 1.00 0.00 H new ATOM 0 HA GLU B 11 5.489 -1.828 -1.833 1.00 0.00 H new ATOM 0 HB2 GLU B 11 4.015 -2.748 0.043 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.477 -1.322 0.951 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.767 0.066 -1.109 1.00 0.00 H new ATOM 0 HG3 GLU B 11 3.071 -1.407 -1.754 1.00 0.00 H new ATOM 448 N VAL B 12 6.659 0.352 -1.652 1.00 0.00 N ATOM 449 CA VAL B 12 7.453 1.575 -1.695 1.00 0.00 C ATOM 450 C VAL B 12 6.908 2.610 -0.712 1.00 0.00 C ATOM 451 O VAL B 12 7.684 3.327 -0.083 1.00 0.00 O ATOM 452 CB VAL B 12 7.467 2.140 -3.133 1.00 0.00 C ATOM 453 CG1 VAL B 12 8.248 3.464 -3.184 1.00 0.00 C ATOM 454 CG2 VAL B 12 8.104 1.166 -4.137 1.00 0.00 C ATOM 0 H VAL B 12 6.273 0.098 -2.561 1.00 0.00 H new ATOM 0 HA VAL B 12 8.476 1.340 -1.399 1.00 0.00 H new ATOM 0 HB VAL B 12 6.425 2.298 -3.412 1.00 0.00 H new ATOM 0 HG11 VAL B 12 8.248 3.848 -4.204 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.776 4.191 -2.523 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.275 3.293 -2.861 1.00 0.00 H new ATOM 0 HG21 VAL B 12 8.090 1.609 -5.133 1.00 0.00 H new ATOM 0 HG22 VAL B 12 9.134 0.964 -3.844 1.00 0.00 H new ATOM 0 HG23 VAL B 12 7.540 0.233 -4.147 1.00 0.00 H new ATOM 464 N HIS B 13 5.580 2.669 -0.570 1.00 0.00 N ATOM 465 CA HIS B 13 4.903 3.729 0.156 1.00 0.00 C ATOM 466 C HIS B 13 5.139 3.664 1.666 1.00 0.00 C ATOM 467 O HIS B 13 4.910 4.665 2.332 1.00 0.00 O ATOM 468 CB HIS B 13 3.395 3.657 -0.108 1.00 0.00 C ATOM 469 CG HIS B 13 3.027 3.363 -1.532 1.00 0.00 C ATOM 470 ND1 HIS B 13 2.245 2.317 -1.950 1.00 0.00 N ATOM 471 CD2 HIS B 13 3.491 3.998 -2.650 1.00 0.00 C ATOM 472 CE1 HIS B 13 2.262 2.297 -3.285 1.00 0.00 C ATOM 473 NE2 HIS B 13 2.991 3.318 -3.761 1.00 0.00 N ATOM 0 H HIS B 13 4.946 1.973 -0.962 1.00 0.00 H new ATOM 0 HA HIS B 13 5.320 4.669 -0.205 1.00 0.00 H new ATOM 0 HB2 HIS B 13 2.963 2.888 0.532 1.00 0.00 H new ATOM 0 HB3 HIS B 13 2.942 4.605 0.183 1.00 0.00 H new ATOM 0 HD1 HIS B 13 1.739 1.668 -1.347 1.00 0.00 H new ATOM 0 HD2 HIS B 13 4.129 4.869 -2.670 1.00 0.00 H new ATOM 0 HE1 HIS B 13 1.759 1.562 -3.896 1.00 0.00 H new ATOM 481 N HIS B 14 5.569 2.516 2.208 1.00 0.00 N ATOM 482 CA HIS B 14 5.756 2.318 3.642 1.00 0.00 C ATOM 483 C HIS B 14 7.215 2.357 4.081 1.00 0.00 C ATOM 484 O HIS B 14 7.447 2.255 5.279 1.00 0.00 O ATOM 485 CB HIS B 14 5.106 0.995 4.053 1.00 0.00 C ATOM 486 CG HIS B 14 3.624 1.040 3.870 1.00 0.00 C ATOM 487 ND1 HIS B 14 2.769 1.971 4.397 1.00 0.00 N ATOM 488 CD2 HIS B 14 2.890 0.237 3.053 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.550 1.730 3.904 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.570 0.680 3.078 1.00 0.00 N ATOM 0 H HIS B 14 5.798 1.692 1.652 1.00 0.00 H new ATOM 0 HA HIS B 14 5.275 3.155 4.149 1.00 0.00 H new ATOM 0 HB2 HIS B 14 5.524 0.182 3.459 1.00 0.00 H new ATOM 0 HB3 HIS B 14 5.340 0.781 5.096 1.00 0.00 H new ATOM 0 HD1 HIS B 14 3.018 2.715 5.049 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.266 -0.600 2.483 1.00 0.00 H new ATOM 0 HE1 HIS B 14 0.668 2.306 4.141 1.00 0.00 H new ATOM 498 N GLN B 15 8.183 2.501 3.163 1.00 0.00 N ATOM 499 CA GLN B 15 9.599 2.562 3.495 1.00 0.00 C ATOM 500 C GLN B 15 10.092 4.001 3.638 1.00 0.00 C ATOM 501 O GLN B 15 9.519 4.926 3.068 1.00 0.00 O ATOM 502 CB GLN B 15 10.427 1.802 2.459 1.00 0.00 C ATOM 503 CG GLN B 15 10.101 0.305 2.487 1.00 0.00 C ATOM 504 CD GLN B 15 11.284 -0.550 2.049 1.00 0.00 C ATOM 505 OE1 GLN B 15 11.218 -1.265 1.059 1.00 0.00 O ATOM 506 NE2 GLN B 15 12.380 -0.500 2.796 1.00 0.00 N ATOM 0 H GLN B 15 7.995 2.578 2.164 1.00 0.00 H new ATOM 0 HA GLN B 15 9.728 2.081 4.465 1.00 0.00 H new ATOM 0 HB2 GLN B 15 10.229 2.203 1.465 1.00 0.00 H new ATOM 0 HB3 GLN B 15 11.489 1.950 2.657 1.00 0.00 H new ATOM 0 HG2 GLN B 15 9.802 0.019 3.495 1.00 0.00 H new ATOM 0 HG3 GLN B 15 9.251 0.108 1.834 1.00 0.00 H new ATOM 0 HE21 GLN B 15 12.410 0.104 3.617 1.00 0.00 H new ATOM 0 HE22 GLN B 15 13.192 -1.066 2.549 1.00 0.00 H new ATOM 515 N LYS B 16 11.175 4.170 4.402 1.00 0.00 N ATOM 516 CA LYS B 16 11.742 5.463 4.777 1.00 0.00 C ATOM 517 C LYS B 16 13.258 5.373 4.963 1.00 0.00 C ATOM 518 O LYS B 16 13.842 4.297 4.936 1.00 0.00 O ATOM 519 CB LYS B 16 11.081 5.970 6.069 1.00 0.00 C ATOM 520 CG LYS B 16 9.637 6.421 5.847 1.00 0.00 C ATOM 521 CD LYS B 16 9.120 7.136 7.089 1.00 0.00 C ATOM 522 CE LYS B 16 7.693 7.580 6.802 1.00 0.00 C ATOM 523 NZ LYS B 16 7.104 8.232 7.974 1.00 0.00 N ATOM 0 H LYS B 16 11.696 3.383 4.788 1.00 0.00 H new ATOM 0 HA LYS B 16 11.544 6.167 3.969 1.00 0.00 H new ATOM 0 HB2 LYS B 16 11.100 5.179 6.818 1.00 0.00 H new ATOM 0 HB3 LYS B 16 11.661 6.802 6.468 1.00 0.00 H new ATOM 0 HG2 LYS B 16 9.583 7.086 4.985 1.00 0.00 H new ATOM 0 HG3 LYS B 16 9.008 5.559 5.625 1.00 0.00 H new ATOM 0 HD2 LYS B 16 9.148 6.472 7.953 1.00 0.00 H new ATOM 0 HD3 LYS B 16 9.748 7.995 7.326 1.00 0.00 H new ATOM 0 HE2 LYS B 16 7.685 8.267 5.956 1.00 0.00 H new ATOM 0 HE3 LYS B 16 7.089 6.718 6.519 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 6.131 8.526 7.755 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 7.093 7.566 8.773 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 7.670 9.067 8.227 1.00 0.00 H new