USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 279 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 214 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 231 HIS : no HE2:sc= -2.01! C(o=-2!,f=-7.9!) USER MOD Set 1.3: A 235 GLN : amide:sc= 0 K(o=-2,f=-4.2) USER MOD Single : A 179 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 182 GLN : amide:sc= -0.979 K(o=-0.98,f=-0.022) USER MOD Single : A 184 THR OG1 : rot 180:sc= 0 USER MOD Single : A 217 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 218 CYS SG : rot 150:sc= 0.79 USER MOD Single : A 224 SER OG : rot 180:sc= 0 USER MOD Single : A 228 GLN : amide:sc=-0.00316 K(o=-0.0032,f=-2.8!) USER MOD Single : A 229 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 234 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 177 21.333 40.690 -29.484 1.00 42.40 N ATOM 37 CA LEU A 177 21.871 39.459 -28.914 1.00 14.14 C ATOM 38 C LEU A 177 21.062 39.150 -27.659 1.00 25.25 C ATOM 39 O LEU A 177 20.433 40.041 -27.090 1.00 72.32 O ATOM 40 CB LEU A 177 23.391 39.572 -28.673 1.00 62.05 C ATOM 41 CG LEU A 177 23.852 40.533 -27.551 1.00 74.24 C ATOM 42 CD1 LEU A 177 23.845 39.883 -26.158 1.00 32.31 C ATOM 43 CD2 LEU A 177 25.286 40.994 -27.841 1.00 21.13 C ATOM 0 HA LEU A 177 21.770 38.622 -29.604 1.00 14.14 H new ATOM 0 HB2 LEU A 177 23.773 38.577 -28.446 1.00 62.05 H new ATOM 0 HB3 LEU A 177 23.860 39.889 -29.605 1.00 62.05 H new ATOM 0 HG LEU A 177 23.146 41.363 -27.542 1.00 74.24 H new ATOM 0 HD11 LEU A 177 24.178 40.609 -25.416 1.00 32.31 H new ATOM 0 HD12 LEU A 177 22.835 39.554 -25.915 1.00 32.31 H new ATOM 0 HD13 LEU A 177 24.517 39.025 -26.154 1.00 32.31 H new ATOM 0 HD21 LEU A 177 25.617 41.672 -27.054 1.00 21.13 H new ATOM 0 HD22 LEU A 177 25.947 40.128 -27.875 1.00 21.13 H new ATOM 0 HD23 LEU A 177 25.315 41.511 -28.800 1.00 21.13 H new ATOM 55 N ARG A 178 21.071 37.894 -27.214 1.00 24.30 N ATOM 56 CA ARG A 178 20.240 37.432 -26.107 1.00 3.45 C ATOM 57 C ARG A 178 21.132 36.690 -25.128 1.00 25.42 C ATOM 58 O ARG A 178 21.204 35.463 -25.156 1.00 34.30 O ATOM 59 CB ARG A 178 19.051 36.612 -26.650 1.00 73.44 C ATOM 60 CG ARG A 178 17.935 37.551 -27.149 1.00 23.23 C ATOM 61 CD ARG A 178 16.824 36.872 -27.962 1.00 61.32 C ATOM 62 NE ARG A 178 16.382 35.571 -27.432 1.00 43.12 N ATOM 63 CZ ARG A 178 15.661 35.314 -26.337 1.00 4.41 C ATOM 64 NH1 ARG A 178 15.310 36.269 -25.482 1.00 33.23 N1+ ATOM 65 NH2 ARG A 178 15.292 34.071 -26.081 1.00 63.23 N ATOM 0 H ARG A 178 21.660 37.165 -27.616 1.00 24.30 H new ATOM 0 HA ARG A 178 19.786 38.258 -25.560 1.00 3.45 H new ATOM 0 HB2 ARG A 178 19.386 35.969 -27.464 1.00 73.44 H new ATOM 0 HB3 ARG A 178 18.663 35.959 -25.868 1.00 73.44 H new ATOM 0 HG2 ARG A 178 17.484 38.043 -26.287 1.00 23.23 H new ATOM 0 HG3 ARG A 178 18.386 38.332 -27.762 1.00 23.23 H new ATOM 0 HD2 ARG A 178 15.965 37.541 -28.008 1.00 61.32 H new ATOM 0 HD3 ARG A 178 17.174 36.733 -28.985 1.00 61.32 H new ATOM 0 HE ARG A 178 16.665 34.755 -27.975 1.00 43.12 H new ATOM 0 HH11 ARG A 178 15.592 37.234 -25.652 1.00 33.23 H new ATOM 0 HH12 ARG A 178 14.759 36.036 -24.656 1.00 33.23 H new ATOM 0 HH21 ARG A 178 15.558 33.319 -26.717 1.00 63.23 H new ATOM 0 HH22 ARG A 178 14.741 33.864 -25.248 1.00 63.23 H new ATOM 79 N GLN A 179 21.824 37.446 -24.279 1.00 24.00 N ATOM 80 CA GLN A 179 22.578 36.948 -23.138 1.00 3.32 C ATOM 81 C GLN A 179 22.113 37.702 -21.894 1.00 35.51 C ATOM 82 O GLN A 179 21.358 38.674 -21.987 1.00 2.32 O ATOM 83 CB GLN A 179 24.094 37.077 -23.373 1.00 52.52 C ATOM 84 CG GLN A 179 24.597 36.014 -24.359 1.00 55.30 C ATOM 85 CD GLN A 179 26.124 35.927 -24.419 1.00 71.53 C ATOM 86 OE1 GLN A 179 26.819 35.977 -23.410 1.00 14.25 O ATOM 87 NE2 GLN A 179 26.687 35.699 -25.594 1.00 3.14 N ATOM 0 H GLN A 179 21.875 38.460 -24.373 1.00 24.00 H new ATOM 0 HA GLN A 179 22.390 35.884 -22.997 1.00 3.32 H new ATOM 0 HB2 GLN A 179 24.321 38.071 -23.759 1.00 52.52 H new ATOM 0 HB3 GLN A 179 24.621 36.975 -22.425 1.00 52.52 H new ATOM 0 HG2 GLN A 179 24.194 35.042 -24.073 1.00 55.30 H new ATOM 0 HG3 GLN A 179 24.212 36.238 -25.354 1.00 55.30 H new ATOM 0 HE21 GLN A 179 26.112 35.657 -26.435 1.00 3.14 H new ATOM 0 HE22 GLN A 179 27.696 35.565 -25.659 1.00 3.14 H new ATOM 96 N ARG A 180 22.549 37.231 -20.729 1.00 65.05 N ATOM 97 CA ARG A 180 22.035 37.603 -19.418 1.00 64.25 C ATOM 98 C ARG A 180 23.216 37.825 -18.486 1.00 43.03 C ATOM 99 O ARG A 180 24.110 36.979 -18.404 1.00 61.12 O ATOM 100 CB ARG A 180 21.081 36.511 -18.897 1.00 54.40 C ATOM 101 CG ARG A 180 21.637 35.082 -19.048 1.00 40.31 C ATOM 102 CD ARG A 180 20.863 34.053 -18.238 1.00 25.33 C ATOM 103 NE ARG A 180 21.441 32.715 -18.425 1.00 63.12 N ATOM 104 CZ ARG A 180 21.272 31.678 -17.600 1.00 4.44 C ATOM 105 NH1 ARG A 180 20.552 31.824 -16.493 1.00 33.41 N1+ ATOM 106 NH2 ARG A 180 21.824 30.506 -17.882 1.00 74.54 N ATOM 0 H ARG A 180 23.305 36.548 -20.673 1.00 65.05 H new ATOM 0 HA ARG A 180 21.459 38.527 -19.475 1.00 64.25 H new ATOM 0 HB2 ARG A 180 20.867 36.699 -17.845 1.00 54.40 H new ATOM 0 HB3 ARG A 180 20.134 36.582 -19.432 1.00 54.40 H new ATOM 0 HG2 ARG A 180 21.615 34.799 -20.100 1.00 40.31 H new ATOM 0 HG3 ARG A 180 22.682 35.070 -18.737 1.00 40.31 H new ATOM 0 HD2 ARG A 180 20.884 34.321 -17.182 1.00 25.33 H new ATOM 0 HD3 ARG A 180 19.817 34.051 -18.545 1.00 25.33 H new ATOM 0 HE ARG A 180 22.019 32.566 -19.252 1.00 63.12 H new ATOM 0 HH11 ARG A 180 20.130 32.726 -16.275 1.00 33.41 H new ATOM 0 HH12 ARG A 180 20.422 31.034 -15.862 1.00 33.41 H new ATOM 0 HH21 ARG A 180 22.379 30.395 -18.730 1.00 74.54 H new ATOM 0 HH22 ARG A 180 21.694 29.716 -17.251 1.00 74.54 H new ATOM 120 N LEU A 181 23.222 38.949 -17.780 1.00 42.44 N ATOM 121 CA LEU A 181 24.340 39.413 -16.966 1.00 73.23 C ATOM 122 C LEU A 181 23.877 39.918 -15.601 1.00 71.21 C ATOM 123 O LEU A 181 24.613 40.653 -14.957 1.00 74.14 O ATOM 124 CB LEU A 181 25.227 40.412 -17.744 1.00 33.22 C ATOM 125 CG LEU A 181 24.724 41.865 -17.904 1.00 33.35 C ATOM 126 CD1 LEU A 181 25.767 42.649 -18.710 1.00 5.21 C ATOM 127 CD2 LEU A 181 23.374 41.962 -18.625 1.00 70.12 C ATOM 0 H LEU A 181 22.424 39.583 -17.757 1.00 42.44 H new ATOM 0 HA LEU A 181 24.982 38.560 -16.749 1.00 73.23 H new ATOM 0 HB2 LEU A 181 26.198 40.448 -17.251 1.00 33.22 H new ATOM 0 HB3 LEU A 181 25.391 40.005 -18.742 1.00 33.22 H new ATOM 0 HG LEU A 181 24.584 42.275 -16.904 1.00 33.35 H new ATOM 0 HD11 LEU A 181 25.432 43.679 -18.835 1.00 5.21 H new ATOM 0 HD12 LEU A 181 26.719 42.639 -18.180 1.00 5.21 H new ATOM 0 HD13 LEU A 181 25.893 42.187 -19.689 1.00 5.21 H new ATOM 0 HD21 LEU A 181 23.078 43.008 -18.704 1.00 70.12 H new ATOM 0 HD22 LEU A 181 23.463 41.533 -19.623 1.00 70.12 H new ATOM 0 HD23 LEU A 181 22.620 41.414 -18.061 1.00 70.12 H new ATOM 139 N GLN A 182 22.680 39.525 -15.133 1.00 62.31 N ATOM 140 CA GLN A 182 22.277 39.842 -13.759 1.00 40.10 C ATOM 141 C GLN A 182 23.216 39.220 -12.745 1.00 63.11 C ATOM 142 O GLN A 182 23.445 39.808 -11.699 1.00 12.30 O ATOM 143 CB GLN A 182 20.786 39.514 -13.521 1.00 72.53 C ATOM 144 CG GLN A 182 20.386 38.034 -13.397 1.00 23.40 C ATOM 145 CD GLN A 182 20.154 37.335 -14.728 1.00 41.05 C ATOM 146 OE1 GLN A 182 19.071 37.392 -15.307 1.00 54.13 O ATOM 147 NE2 GLN A 182 21.121 36.600 -15.246 1.00 22.23 N ATOM 0 H GLN A 182 21.992 39.000 -15.673 1.00 62.31 H new ATOM 0 HA GLN A 182 22.368 40.918 -13.613 1.00 40.10 H new ATOM 0 HB2 GLN A 182 20.473 40.023 -12.609 1.00 72.53 H new ATOM 0 HB3 GLN A 182 20.213 39.948 -14.341 1.00 72.53 H new ATOM 0 HG2 GLN A 182 21.167 37.503 -12.852 1.00 23.40 H new ATOM 0 HG3 GLN A 182 19.477 37.964 -12.800 1.00 23.40 H new ATOM 0 HE21 GLN A 182 22.025 36.543 -14.777 1.00 22.23 H new ATOM 0 HE22 GLN A 182 20.964 36.089 -16.115 1.00 22.23 H new ATOM 156 N ASP A 183 23.853 38.115 -13.098 1.00 20.03 N ATOM 157 CA ASP A 183 24.784 37.330 -12.291 1.00 43.12 C ATOM 158 C ASP A 183 24.255 36.929 -10.907 1.00 32.23 C ATOM 159 O ASP A 183 24.857 36.114 -10.211 1.00 34.24 O ATOM 160 CB ASP A 183 26.144 38.029 -12.320 1.00 20.31 C ATOM 161 CG ASP A 183 27.231 37.182 -11.669 1.00 12.13 C ATOM 162 OD1 ASP A 183 27.557 36.110 -12.232 1.00 22.45 O ATOM 163 OD2 ASP A 183 27.716 37.613 -10.603 1.00 23.45 O1- ATOM 0 H ASP A 183 23.726 37.710 -14.025 1.00 20.03 H new ATOM 0 HA ASP A 183 24.909 36.343 -12.736 1.00 43.12 H new ATOM 0 HB2 ASP A 183 26.420 38.244 -13.352 1.00 20.31 H new ATOM 0 HB3 ASP A 183 26.071 38.986 -11.804 1.00 20.31 H new ATOM 168 N THR A 184 23.026 37.337 -10.590 1.00 51.30 N ATOM 169 CA THR A 184 22.338 37.051 -9.346 1.00 22.11 C ATOM 170 C THR A 184 22.020 35.552 -9.171 1.00 53.13 C ATOM 171 O THR A 184 21.519 35.099 -8.139 1.00 71.31 O ATOM 172 CB THR A 184 21.066 37.921 -9.267 1.00 3.31 C ATOM 173 OG1 THR A 184 20.122 37.491 -10.232 1.00 25.41 O ATOM 174 CG2 THR A 184 21.273 39.425 -9.530 1.00 51.10 C ATOM 0 H THR A 184 22.464 37.901 -11.227 1.00 51.30 H new ATOM 0 HA THR A 184 23.002 37.303 -8.519 1.00 22.11 H new ATOM 0 HB THR A 184 20.732 37.797 -8.237 1.00 3.31 H new ATOM 0 HG1 THR A 184 19.318 38.048 -10.173 1.00 25.41 H new ATOM 0 HG21 THR A 184 20.317 39.943 -9.450 1.00 51.10 H new ATOM 0 HG22 THR A 184 21.968 39.831 -8.795 1.00 51.10 H new ATOM 0 HG23 THR A 184 21.680 39.567 -10.531 1.00 51.10 H new ATOM 182 N VAL A 185 22.316 34.748 -10.194 1.00 43.51 N ATOM 183 CA VAL A 185 22.231 33.295 -10.226 1.00 73.04 C ATOM 184 C VAL A 185 23.251 32.614 -9.285 1.00 11.42 C ATOM 185 O VAL A 185 23.500 31.416 -9.407 1.00 54.52 O ATOM 186 CB VAL A 185 22.355 32.836 -11.693 1.00 23.54 C ATOM 187 CG1 VAL A 185 21.175 33.337 -12.545 1.00 72.43 C ATOM 188 CG2 VAL A 185 23.661 33.276 -12.374 1.00 23.12 C ATOM 0 H VAL A 185 22.644 35.127 -11.082 1.00 43.51 H new ATOM 0 HA VAL A 185 21.263 32.980 -9.837 1.00 73.04 H new ATOM 0 HB VAL A 185 22.352 31.747 -11.639 1.00 23.54 H new ATOM 0 HG11 VAL A 185 21.297 32.994 -13.572 1.00 72.43 H new ATOM 0 HG12 VAL A 185 20.242 32.946 -12.140 1.00 72.43 H new ATOM 0 HG13 VAL A 185 21.150 34.427 -12.527 1.00 72.43 H new ATOM 0 HG21 VAL A 185 23.674 32.916 -13.403 1.00 23.12 H new ATOM 0 HG22 VAL A 185 23.725 34.364 -12.370 1.00 23.12 H new ATOM 0 HG23 VAL A 185 24.511 32.861 -11.833 1.00 23.12 H new ATOM 198 N GLY A 186 23.846 33.352 -8.355 1.00 64.11 N ATOM 199 CA GLY A 186 24.644 32.909 -7.231 1.00 14.24 C ATOM 200 C GLY A 186 25.111 34.164 -6.497 1.00 62.45 C ATOM 201 O GLY A 186 24.838 35.276 -6.948 1.00 21.23 O ATOM 0 H GLY A 186 23.771 34.369 -8.376 1.00 64.11 H new ATOM 0 HA2 GLY A 186 24.059 32.270 -6.570 1.00 14.24 H new ATOM 0 HA3 GLY A 186 25.496 32.320 -7.571 1.00 14.24 H new ATOM 205 N LEU A 187 25.811 33.998 -5.371 1.00 72.41 N ATOM 206 CA LEU A 187 26.414 35.109 -4.625 1.00 12.03 C ATOM 207 C LEU A 187 27.727 34.736 -3.923 1.00 61.21 C ATOM 208 O LEU A 187 28.302 35.564 -3.216 1.00 12.43 O ATOM 209 CB LEU A 187 25.419 35.761 -3.636 1.00 63.55 C ATOM 210 CG LEU A 187 25.042 34.926 -2.392 1.00 32.34 C ATOM 211 CD1 LEU A 187 24.525 35.833 -1.269 1.00 15.23 C ATOM 212 CD2 LEU A 187 23.960 33.891 -2.722 1.00 11.21 C ATOM 0 H LEU A 187 25.977 33.085 -4.948 1.00 72.41 H new ATOM 0 HA LEU A 187 26.669 35.852 -5.381 1.00 12.03 H new ATOM 0 HB2 LEU A 187 25.843 36.706 -3.297 1.00 63.55 H new ATOM 0 HB3 LEU A 187 24.504 35.999 -4.178 1.00 63.55 H new ATOM 0 HG LEU A 187 25.945 34.409 -2.066 1.00 32.34 H new ATOM 0 HD11 LEU A 187 24.265 35.226 -0.402 1.00 15.23 H new ATOM 0 HD12 LEU A 187 25.300 36.548 -0.992 1.00 15.23 H new ATOM 0 HD13 LEU A 187 23.642 36.371 -1.613 1.00 15.23 H new ATOM 0 HD21 LEU A 187 23.717 33.320 -1.826 1.00 11.21 H new ATOM 0 HD22 LEU A 187 23.066 34.401 -3.081 1.00 11.21 H new ATOM 0 HD23 LEU A 187 24.327 33.215 -3.495 1.00 11.21 H new ATOM 674 N MET A 214 -1.427 -1.539 -5.801 1.00 0.24 N ATOM 675 CA MET A 214 -1.873 -1.708 -4.425 1.00 32.05 C ATOM 676 C MET A 214 -3.156 -0.934 -4.108 1.00 23.33 C ATOM 677 O MET A 214 -3.355 0.174 -4.620 1.00 53.34 O ATOM 678 CB MET A 214 -0.744 -1.482 -3.405 1.00 13.22 C ATOM 679 CG MET A 214 0.523 -2.264 -3.780 1.00 41.51 C ATOM 680 SD MET A 214 1.873 -2.174 -2.584 1.00 21.51 S ATOM 681 CE MET A 214 1.469 -3.599 -1.549 1.00 63.42 C ATOM 0 HA MET A 214 -2.150 -2.757 -4.323 1.00 32.05 H new ATOM 0 HB2 MET A 214 -0.512 -0.418 -3.348 1.00 13.22 H new ATOM 0 HB3 MET A 214 -1.081 -1.788 -2.415 1.00 13.22 H new ATOM 0 HG2 MET A 214 0.255 -3.311 -3.921 1.00 41.51 H new ATOM 0 HG3 MET A 214 0.886 -1.896 -4.740 1.00 41.51 H new ATOM 0 HE1 MET A 214 2.208 -3.692 -0.753 1.00 63.42 H new ATOM 0 HE2 MET A 214 0.480 -3.462 -1.112 1.00 63.42 H new ATOM 0 HE3 MET A 214 1.475 -4.504 -2.157 1.00 63.42 H new ATOM 691 N LEU A 215 -4.052 -1.518 -3.294 1.00 34.21 N ATOM 692 CA LEU A 215 -5.323 -0.909 -2.886 1.00 73.12 C ATOM 693 C LEU A 215 -5.913 -1.611 -1.658 1.00 63.53 C ATOM 694 O LEU A 215 -5.722 -2.810 -1.468 1.00 4.22 O ATOM 695 CB LEU A 215 -6.326 -0.904 -4.066 1.00 11.32 C ATOM 696 CG LEU A 215 -7.264 -2.121 -4.235 1.00 5.51 C ATOM 697 CD1 LEU A 215 -8.575 -1.960 -3.449 1.00 20.01 C ATOM 698 CD2 LEU A 215 -7.628 -2.340 -5.709 1.00 75.40 C ATOM 0 H LEU A 215 -3.907 -2.445 -2.895 1.00 34.21 H new ATOM 0 HA LEU A 215 -5.125 0.125 -2.602 1.00 73.12 H new ATOM 0 HB2 LEU A 215 -6.949 -0.015 -3.969 1.00 11.32 H new ATOM 0 HB3 LEU A 215 -5.755 -0.794 -4.988 1.00 11.32 H new ATOM 0 HG LEU A 215 -6.712 -2.977 -3.846 1.00 5.51 H new ATOM 0 HD11 LEU A 215 -9.200 -2.840 -3.600 1.00 20.01 H new ATOM 0 HD12 LEU A 215 -8.352 -1.851 -2.388 1.00 20.01 H new ATOM 0 HD13 LEU A 215 -9.104 -1.075 -3.801 1.00 20.01 H new ATOM 0 HD21 LEU A 215 -8.288 -3.203 -5.796 1.00 75.40 H new ATOM 0 HD22 LEU A 215 -8.134 -1.455 -6.094 1.00 75.40 H new ATOM 0 HD23 LEU A 215 -6.720 -2.518 -6.285 1.00 75.40 H new ATOM 710 N GLU A 216 -6.735 -0.896 -0.895 1.00 42.34 N ATOM 711 CA GLU A 216 -7.646 -1.425 0.114 1.00 21.22 C ATOM 712 C GLU A 216 -8.904 -0.568 0.099 1.00 61.20 C ATOM 713 O GLU A 216 -8.982 0.461 0.762 1.00 11.33 O ATOM 714 CB GLU A 216 -7.018 -1.489 1.515 1.00 25.21 C ATOM 715 CG GLU A 216 -6.453 -2.888 1.785 1.00 54.02 C ATOM 716 CD GLU A 216 -5.978 -3.080 3.225 1.00 1.13 C ATOM 717 OE1 GLU A 216 -6.545 -2.465 4.156 1.00 44.35 O1- ATOM 718 OE2 GLU A 216 -5.059 -3.900 3.424 1.00 13.22 O ATOM 0 H GLU A 216 -6.786 0.120 -0.968 1.00 42.34 H new ATOM 0 HA GLU A 216 -7.888 -2.459 -0.132 1.00 21.22 H new ATOM 0 HB2 GLU A 216 -6.224 -0.747 1.599 1.00 25.21 H new ATOM 0 HB3 GLU A 216 -7.767 -1.241 2.267 1.00 25.21 H new ATOM 0 HG2 GLU A 216 -7.218 -3.631 1.560 1.00 54.02 H new ATOM 0 HG3 GLU A 216 -5.620 -3.073 1.107 1.00 54.02 H new ATOM 725 N LYS A 217 -9.876 -0.962 -0.720 1.00 71.23 N ATOM 726 CA LYS A 217 -11.206 -0.383 -0.771 1.00 24.12 C ATOM 727 C LYS A 217 -12.155 -1.472 -1.267 1.00 41.53 C ATOM 728 O LYS A 217 -12.374 -1.598 -2.472 1.00 65.12 O ATOM 729 CB LYS A 217 -11.214 0.867 -1.670 1.00 63.53 C ATOM 730 CG LYS A 217 -12.575 1.560 -1.577 1.00 33.31 C ATOM 731 CD LYS A 217 -12.732 2.702 -2.584 1.00 21.23 C ATOM 732 CE LYS A 217 -14.146 3.273 -2.416 1.00 11.23 C ATOM 733 NZ LYS A 217 -14.369 4.530 -3.152 1.00 34.23 N1+ ATOM 0 H LYS A 217 -9.749 -1.722 -1.389 1.00 71.23 H new ATOM 0 HA LYS A 217 -11.532 -0.045 0.213 1.00 24.12 H new ATOM 0 HB2 LYS A 217 -10.424 1.553 -1.363 1.00 63.53 H new ATOM 0 HB3 LYS A 217 -11.008 0.585 -2.703 1.00 63.53 H new ATOM 0 HG2 LYS A 217 -13.363 0.825 -1.743 1.00 33.31 H new ATOM 0 HG3 LYS A 217 -12.710 1.951 -0.568 1.00 33.31 H new ATOM 0 HD2 LYS A 217 -11.983 3.474 -2.408 1.00 21.23 H new ATOM 0 HD3 LYS A 217 -12.583 2.340 -3.601 1.00 21.23 H new ATOM 0 HE2 LYS A 217 -14.870 2.531 -2.753 1.00 11.23 H new ATOM 0 HE3 LYS A 217 -14.335 3.444 -1.356 1.00 11.23 H new ATOM 0 HZ1 LYS A 217 -15.343 4.857 -2.993 1.00 34.23 H new ATOM 0 HZ2 LYS A 217 -13.702 5.253 -2.815 1.00 34.23 H new ATOM 0 HZ3 LYS A 217 -14.220 4.368 -4.168 1.00 34.23 H new ATOM 747 N CYS A 218 -12.648 -2.322 -0.370 1.00 72.34 N ATOM 748 CA CYS A 218 -13.643 -3.342 -0.616 1.00 52.25 C ATOM 749 C CYS A 218 -14.413 -3.574 0.703 1.00 53.24 C ATOM 750 O CYS A 218 -13.939 -3.144 1.754 1.00 3.44 O ATOM 751 CB CYS A 218 -12.908 -4.607 -1.070 1.00 41.44 C ATOM 752 SG CYS A 218 -13.283 -4.988 -2.807 1.00 24.22 S ATOM 0 H CYS A 218 -12.340 -2.310 0.602 1.00 72.34 H new ATOM 0 HA CYS A 218 -14.355 -3.054 -1.390 1.00 52.25 H new ATOM 0 HB2 CYS A 218 -11.833 -4.472 -0.947 1.00 41.44 H new ATOM 0 HB3 CYS A 218 -13.198 -5.447 -0.439 1.00 41.44 H new ATOM 0 HG CYS A 218 -12.262 -5.580 -3.352 1.00 24.22 H new ATOM 758 N PRO A 219 -15.571 -4.258 0.683 1.00 2.24 N ATOM 759 CA PRO A 219 -16.445 -4.505 1.837 1.00 23.03 C ATOM 760 C PRO A 219 -15.861 -5.429 2.920 1.00 53.55 C ATOM 761 O PRO A 219 -16.565 -5.743 3.877 1.00 51.44 O ATOM 762 CB PRO A 219 -17.749 -5.065 1.257 1.00 13.32 C ATOM 763 CG PRO A 219 -17.268 -5.780 0.003 1.00 34.20 C ATOM 764 CD PRO A 219 -16.192 -4.828 -0.502 1.00 63.34 C ATOM 0 HA PRO A 219 -16.591 -3.569 2.377 1.00 23.03 H new ATOM 0 HB2 PRO A 219 -18.242 -5.747 1.950 1.00 13.32 H new ATOM 0 HB3 PRO A 219 -18.463 -4.275 1.025 1.00 13.32 H new ATOM 0 HG2 PRO A 219 -16.868 -6.770 0.224 1.00 34.20 H new ATOM 0 HG3 PRO A 219 -18.069 -5.915 -0.724 1.00 34.20 H new ATOM 0 HD2 PRO A 219 -15.458 -5.356 -1.111 1.00 63.34 H new ATOM 0 HD3 PRO A 219 -16.624 -4.048 -1.129 1.00 63.34 H new ATOM 772 N PHE A 220 -14.660 -5.985 2.726 1.00 52.33 N ATOM 773 CA PHE A 220 -13.998 -6.856 3.695 1.00 13.33 C ATOM 774 C PHE A 220 -14.082 -6.310 5.145 1.00 31.11 C ATOM 775 O PHE A 220 -13.997 -5.093 5.357 1.00 61.21 O ATOM 776 CB PHE A 220 -12.611 -7.290 3.197 1.00 12.53 C ATOM 777 CG PHE A 220 -11.669 -6.149 3.071 1.00 53.04 C ATOM 778 CD1 PHE A 220 -11.261 -5.568 4.256 1.00 11.32 C ATOM 779 CD2 PHE A 220 -11.244 -5.667 1.833 1.00 43.24 C ATOM 780 CE1 PHE A 220 -10.420 -4.445 4.232 1.00 35.04 C ATOM 781 CE2 PHE A 220 -10.387 -4.552 1.792 1.00 24.41 C ATOM 782 CZ PHE A 220 -9.985 -3.931 2.992 1.00 24.35 C ATOM 0 H PHE A 220 -14.115 -5.838 1.877 1.00 52.33 H new ATOM 0 HA PHE A 220 -14.554 -7.791 3.769 1.00 13.33 H new ATOM 0 HB2 PHE A 220 -12.195 -8.026 3.885 1.00 12.53 H new ATOM 0 HB3 PHE A 220 -12.713 -7.781 2.229 1.00 12.53 H new ATOM 0 HD1 PHE A 220 -11.589 -5.978 5.200 1.00 11.32 H new ATOM 0 HD2 PHE A 220 -11.568 -6.143 0.919 1.00 43.24 H new ATOM 0 HE1 PHE A 220 -10.108 -3.978 5.155 1.00 35.04 H new ATOM 0 HE2 PHE A 220 -10.038 -4.173 0.843 1.00 24.41 H new ATOM 0 HZ PHE A 220 -9.344 -3.062 2.962 1.00 24.35 H new ATOM 792 N PRO A 221 -14.180 -7.200 6.154 1.00 52.42 N ATOM 793 CA PRO A 221 -13.931 -6.856 7.545 1.00 64.02 C ATOM 794 C PRO A 221 -12.442 -6.532 7.705 1.00 52.52 C ATOM 795 O PRO A 221 -11.597 -7.413 7.534 1.00 61.24 O ATOM 796 CB PRO A 221 -14.368 -8.076 8.361 1.00 3.32 C ATOM 797 CG PRO A 221 -14.186 -9.249 7.399 1.00 31.34 C ATOM 798 CD PRO A 221 -14.445 -8.628 6.027 1.00 13.23 C ATOM 0 HA PRO A 221 -14.481 -5.979 7.886 1.00 64.02 H new ATOM 0 HB2 PRO A 221 -13.759 -8.196 9.257 1.00 3.32 H new ATOM 0 HB3 PRO A 221 -15.403 -7.986 8.690 1.00 3.32 H new ATOM 0 HG2 PRO A 221 -13.183 -9.671 7.466 1.00 31.34 H new ATOM 0 HG3 PRO A 221 -14.887 -10.056 7.613 1.00 31.34 H new ATOM 0 HD2 PRO A 221 -13.799 -9.075 5.272 1.00 13.23 H new ATOM 0 HD3 PRO A 221 -15.473 -8.804 5.711 1.00 13.23 H new ATOM 806 N ALA A 222 -12.121 -5.266 7.975 1.00 15.10 N ATOM 807 CA ALA A 222 -10.760 -4.834 8.262 1.00 33.50 C ATOM 808 C ALA A 222 -10.268 -5.532 9.526 1.00 45.31 C ATOM 809 O ALA A 222 -11.024 -5.693 10.489 1.00 5.14 O ATOM 810 CB ALA A 222 -10.726 -3.309 8.416 1.00 54.51 C ATOM 0 H ALA A 222 -12.805 -4.510 8.000 1.00 15.10 H new ATOM 0 HA ALA A 222 -10.098 -5.104 7.440 1.00 33.50 H new ATOM 0 HB1 ALA A 222 -9.707 -2.988 8.631 1.00 54.51 H new ATOM 0 HB2 ALA A 222 -11.067 -2.842 7.492 1.00 54.51 H new ATOM 0 HB3 ALA A 222 -11.380 -3.011 9.235 1.00 54.51 H new ATOM 816 N GLY A 223 -9.001 -5.934 9.513 1.00 72.54 N ATOM 817 CA GLY A 223 -8.427 -6.777 10.542 1.00 54.34 C ATOM 818 C GLY A 223 -8.697 -8.252 10.257 1.00 13.20 C ATOM 819 O GLY A 223 -8.795 -9.058 11.180 1.00 13.51 O ATOM 0 H GLY A 223 -8.342 -5.678 8.778 1.00 72.54 H new ATOM 0 HA2 GLY A 223 -7.352 -6.605 10.600 1.00 54.34 H new ATOM 0 HA3 GLY A 223 -8.845 -6.508 11.512 1.00 54.34 H new ATOM 823 N SER A 224 -8.840 -8.622 8.986 1.00 12.10 N ATOM 824 CA SER A 224 -9.013 -9.988 8.550 1.00 32.34 C ATOM 825 C SER A 224 -8.330 -10.111 7.188 1.00 62.33 C ATOM 826 O SER A 224 -8.307 -9.159 6.403 1.00 52.54 O ATOM 827 CB SER A 224 -10.511 -10.293 8.495 1.00 2.20 C ATOM 828 OG SER A 224 -10.743 -11.658 8.780 1.00 61.34 O ATOM 0 H SER A 224 -8.837 -7.953 8.216 1.00 12.10 H new ATOM 0 HA SER A 224 -8.564 -10.712 9.230 1.00 32.34 H new ATOM 0 HB2 SER A 224 -11.043 -9.669 9.213 1.00 2.20 H new ATOM 0 HB3 SER A 224 -10.903 -10.049 7.508 1.00 2.20 H new ATOM 0 HG SER A 224 -11.705 -11.841 8.744 1.00 61.34 H new ATOM 834 N ASP A 225 -7.774 -11.288 6.881 1.00 61.25 N ATOM 835 CA ASP A 225 -6.847 -11.427 5.751 1.00 53.22 C ATOM 836 C ASP A 225 -7.558 -11.388 4.412 1.00 11.51 C ATOM 837 O ASP A 225 -6.911 -11.348 3.375 1.00 20.21 O ATOM 838 CB ASP A 225 -6.018 -12.711 5.838 1.00 65.42 C ATOM 839 CG ASP A 225 -4.698 -12.547 5.066 1.00 1.12 C ATOM 840 OD1 ASP A 225 -3.865 -11.717 5.506 1.00 40.32 O ATOM 841 OD2 ASP A 225 -4.498 -13.267 4.061 1.00 54.24 O1- ATOM 0 H ASP A 225 -7.947 -12.152 7.394 1.00 61.25 H new ATOM 0 HA ASP A 225 -6.179 -10.568 5.818 1.00 53.22 H new ATOM 0 HB2 ASP A 225 -5.810 -12.948 6.881 1.00 65.42 H new ATOM 0 HB3 ASP A 225 -6.585 -13.547 5.429 1.00 65.42 H new ATOM 846 N LEU A 226 -8.894 -11.372 4.419 1.00 65.13 N ATOM 847 CA LEU A 226 -9.698 -11.302 3.214 1.00 13.44 C ATOM 848 C LEU A 226 -9.261 -10.113 2.359 1.00 72.23 C ATOM 849 O LEU A 226 -9.298 -10.199 1.133 1.00 44.25 O ATOM 850 CB LEU A 226 -11.187 -11.117 3.543 1.00 21.33 C ATOM 851 CG LEU A 226 -11.905 -12.335 4.149 1.00 42.04 C ATOM 852 CD1 LEU A 226 -11.596 -12.559 5.631 1.00 2.14 C ATOM 853 CD2 LEU A 226 -13.416 -12.109 3.989 1.00 31.03 C ATOM 0 H LEU A 226 -9.446 -11.408 5.276 1.00 65.13 H new ATOM 0 HA LEU A 226 -9.556 -12.240 2.678 1.00 13.44 H new ATOM 0 HB2 LEU A 226 -11.283 -10.282 4.237 1.00 21.33 H new ATOM 0 HB3 LEU A 226 -11.707 -10.833 2.628 1.00 21.33 H new ATOM 0 HG LEU A 226 -11.553 -13.222 3.623 1.00 42.04 H new ATOM 0 HD11 LEU A 226 -12.138 -13.435 5.987 1.00 2.14 H new ATOM 0 HD12 LEU A 226 -10.525 -12.718 5.759 1.00 2.14 H new ATOM 0 HD13 LEU A 226 -11.904 -11.684 6.203 1.00 2.14 H new ATOM 0 HD21 LEU A 226 -13.957 -12.957 4.409 1.00 31.03 H new ATOM 0 HD22 LEU A 226 -13.705 -11.198 4.513 1.00 31.03 H new ATOM 0 HD23 LEU A 226 -13.659 -12.012 2.931 1.00 31.03 H new ATOM 865 N ALA A 227 -8.871 -9.018 3.016 1.00 33.13 N ATOM 866 CA ALA A 227 -8.333 -7.828 2.400 1.00 31.51 C ATOM 867 C ALA A 227 -7.109 -8.176 1.557 1.00 61.32 C ATOM 868 O ALA A 227 -7.148 -7.951 0.353 1.00 1.22 O ATOM 869 CB ALA A 227 -8.026 -6.816 3.499 1.00 20.11 C ATOM 0 H ALA A 227 -8.928 -8.945 4.032 1.00 33.13 H new ATOM 0 HA ALA A 227 -9.056 -7.382 1.717 1.00 31.51 H new ATOM 0 HB1 ALA A 227 -7.618 -5.908 3.054 1.00 20.11 H new ATOM 0 HB2 ALA A 227 -8.942 -6.576 4.038 1.00 20.11 H new ATOM 0 HB3 ALA A 227 -7.298 -7.240 4.191 1.00 20.11 H new ATOM 875 N GLN A 228 -6.057 -8.745 2.151 1.00 2.11 N ATOM 876 CA GLN A 228 -4.838 -9.168 1.470 1.00 62.54 C ATOM 877 C GLN A 228 -5.137 -10.241 0.418 1.00 60.13 C ATOM 878 O GLN A 228 -4.661 -10.138 -0.712 1.00 43.54 O ATOM 879 CB GLN A 228 -3.803 -9.684 2.478 1.00 74.33 C ATOM 880 CG GLN A 228 -3.098 -8.575 3.269 1.00 13.33 C ATOM 881 CD GLN A 228 -4.014 -7.821 4.231 1.00 64.54 C ATOM 882 OE1 GLN A 228 -4.933 -8.396 4.813 1.00 5.12 O ATOM 883 NE2 GLN A 228 -3.785 -6.535 4.427 1.00 5.01 N ATOM 0 H GLN A 228 -6.033 -8.929 3.154 1.00 2.11 H new ATOM 0 HA GLN A 228 -4.423 -8.298 0.961 1.00 62.54 H new ATOM 0 HB2 GLN A 228 -4.297 -10.358 3.178 1.00 74.33 H new ATOM 0 HB3 GLN A 228 -3.053 -10.270 1.946 1.00 74.33 H new ATOM 0 HG2 GLN A 228 -2.275 -9.013 3.834 1.00 13.33 H new ATOM 0 HG3 GLN A 228 -2.660 -7.864 2.568 1.00 13.33 H new ATOM 0 HE21 GLN A 228 -3.019 -6.073 3.937 1.00 5.01 H new ATOM 0 HE22 GLN A 228 -4.374 -6.004 5.069 1.00 5.01 H new ATOM 892 N LYS A 229 -5.948 -11.251 0.760 1.00 14.24 N ATOM 893 CA LYS A 229 -6.329 -12.335 -0.134 1.00 61.11 C ATOM 894 C LYS A 229 -6.880 -11.763 -1.440 1.00 50.14 C ATOM 895 O LYS A 229 -6.439 -12.162 -2.521 1.00 20.33 O ATOM 896 CB LYS A 229 -7.335 -13.251 0.601 1.00 43.15 C ATOM 897 CG LYS A 229 -7.156 -14.743 0.304 1.00 65.30 C ATOM 898 CD LYS A 229 -7.500 -15.141 -1.140 1.00 2.11 C ATOM 899 CE LYS A 229 -6.837 -16.466 -1.534 1.00 22.04 C ATOM 900 NZ LYS A 229 -6.648 -16.536 -3.000 1.00 4.21 N1+ ATOM 0 H LYS A 229 -6.363 -11.332 1.688 1.00 14.24 H new ATOM 0 HA LYS A 229 -5.465 -12.942 -0.405 1.00 61.11 H new ATOM 0 HB2 LYS A 229 -7.238 -13.091 1.675 1.00 43.15 H new ATOM 0 HB3 LYS A 229 -8.347 -12.956 0.325 1.00 43.15 H new ATOM 0 HG2 LYS A 229 -6.123 -15.022 0.510 1.00 65.30 H new ATOM 0 HG3 LYS A 229 -7.783 -15.316 0.987 1.00 65.30 H new ATOM 0 HD2 LYS A 229 -8.581 -15.229 -1.246 1.00 2.11 H new ATOM 0 HD3 LYS A 229 -7.176 -14.355 -1.822 1.00 2.11 H new ATOM 0 HE2 LYS A 229 -5.874 -16.561 -1.032 1.00 22.04 H new ATOM 0 HE3 LYS A 229 -7.453 -17.301 -1.201 1.00 22.04 H new ATOM 0 HZ1 LYS A 229 -6.198 -17.440 -3.249 1.00 4.21 H new ATOM 0 HZ2 LYS A 229 -7.572 -16.467 -3.473 1.00 4.21 H new ATOM 0 HZ3 LYS A 229 -6.041 -15.750 -3.310 1.00 4.21 H new ATOM 914 N TRP A 230 -7.851 -10.857 -1.340 1.00 13.20 N ATOM 915 CA TRP A 230 -8.509 -10.226 -2.472 1.00 72.33 C ATOM 916 C TRP A 230 -7.557 -9.238 -3.161 1.00 31.00 C ATOM 917 O TRP A 230 -7.498 -9.194 -4.390 1.00 23.12 O ATOM 918 CB TRP A 230 -9.785 -9.542 -1.959 1.00 34.15 C ATOM 919 CG TRP A 230 -10.594 -8.852 -3.005 1.00 61.20 C ATOM 920 CD1 TRP A 230 -11.679 -9.333 -3.650 1.00 14.12 C ATOM 921 CD2 TRP A 230 -10.357 -7.529 -3.551 1.00 53.24 C ATOM 922 NE1 TRP A 230 -12.087 -8.413 -4.599 1.00 24.03 N ATOM 923 CE2 TRP A 230 -11.286 -7.291 -4.599 1.00 13.24 C ATOM 924 CE3 TRP A 230 -9.428 -6.517 -3.264 1.00 35.03 C ATOM 925 CZ2 TRP A 230 -11.267 -6.110 -5.352 1.00 2.33 C ATOM 926 CZ3 TRP A 230 -9.386 -5.337 -4.019 1.00 33.44 C ATOM 927 CH2 TRP A 230 -10.306 -5.125 -5.061 1.00 4.35 C ATOM 0 H TRP A 230 -8.209 -10.535 -0.441 1.00 13.20 H new ATOM 0 HA TRP A 230 -8.783 -10.967 -3.223 1.00 72.33 H new ATOM 0 HB2 TRP A 230 -10.410 -10.291 -1.473 1.00 34.15 H new ATOM 0 HB3 TRP A 230 -9.508 -8.814 -1.196 1.00 34.15 H new ATOM 0 HD1 TRP A 230 -12.152 -10.284 -3.456 1.00 14.12 H new ATOM 0 HE1 TRP A 230 -12.883 -8.548 -5.222 1.00 24.03 H new ATOM 0 HE3 TRP A 230 -8.734 -6.650 -2.447 1.00 35.03 H new ATOM 0 HZ2 TRP A 230 -11.982 -5.957 -6.147 1.00 2.33 H new ATOM 0 HZ3 TRP A 230 -8.642 -4.586 -3.799 1.00 33.44 H new ATOM 0 HH2 TRP A 230 -10.275 -4.211 -5.635 1.00 4.35 H new ATOM 938 N HIS A 231 -6.794 -8.466 -2.384 1.00 41.52 N ATOM 939 CA HIS A 231 -5.836 -7.472 -2.854 1.00 44.11 C ATOM 940 C HIS A 231 -4.875 -8.100 -3.856 1.00 62.42 C ATOM 941 O HIS A 231 -4.692 -7.558 -4.947 1.00 2.10 O ATOM 942 CB HIS A 231 -5.074 -6.907 -1.651 1.00 73.30 C ATOM 943 CG HIS A 231 -3.929 -6.010 -1.997 1.00 1.23 C ATOM 944 ND1 HIS A 231 -2.628 -6.156 -1.571 1.00 54.43 N ATOM 945 CD2 HIS A 231 -4.002 -4.881 -2.758 1.00 54.44 C ATOM 946 CE1 HIS A 231 -1.933 -5.123 -2.060 1.00 44.02 C ATOM 947 NE2 HIS A 231 -2.729 -4.318 -2.783 1.00 72.12 N ATOM 0 H HIS A 231 -6.831 -8.522 -1.366 1.00 41.52 H new ATOM 0 HA HIS A 231 -6.363 -6.661 -3.357 1.00 44.11 H new ATOM 0 HB2 HIS A 231 -5.773 -6.354 -1.023 1.00 73.30 H new ATOM 0 HB3 HIS A 231 -4.698 -7.738 -1.054 1.00 73.30 H new ATOM 0 HD1 HIS A 231 -2.262 -6.911 -0.991 1.00 54.43 H new ATOM 0 HD2 HIS A 231 -4.883 -4.495 -3.250 1.00 54.44 H new ATOM 0 HE1 HIS A 231 -0.878 -4.959 -1.896 1.00 44.02 H new ATOM 955 N LEU A 232 -4.343 -9.275 -3.510 1.00 43.21 N ATOM 956 CA LEU A 232 -3.405 -10.043 -4.308 1.00 54.14 C ATOM 957 C LEU A 232 -3.947 -10.372 -5.699 1.00 63.01 C ATOM 958 O LEU A 232 -3.160 -10.591 -6.624 1.00 33.14 O ATOM 959 CB LEU A 232 -3.089 -11.344 -3.548 1.00 63.34 C ATOM 960 CG LEU A 232 -1.743 -11.326 -2.810 1.00 62.14 C ATOM 961 CD1 LEU A 232 -1.636 -12.595 -1.956 1.00 23.25 C ATOM 962 CD2 LEU A 232 -0.557 -11.274 -3.781 1.00 64.32 C ATOM 0 H LEU A 232 -4.569 -9.730 -2.626 1.00 43.21 H new ATOM 0 HA LEU A 232 -2.507 -9.444 -4.459 1.00 54.14 H new ATOM 0 HB2 LEU A 232 -3.884 -11.534 -2.827 1.00 63.34 H new ATOM 0 HB3 LEU A 232 -3.094 -12.175 -4.254 1.00 63.34 H new ATOM 0 HG LEU A 232 -1.706 -10.430 -2.190 1.00 62.14 H new ATOM 0 HD11 LEU A 232 -0.684 -12.597 -1.425 1.00 23.25 H new ATOM 0 HD12 LEU A 232 -2.454 -12.619 -1.236 1.00 23.25 H new ATOM 0 HD13 LEU A 232 -1.694 -13.473 -2.600 1.00 23.25 H new ATOM 0 HD21 LEU A 232 0.375 -11.263 -3.216 1.00 64.32 H new ATOM 0 HD22 LEU A 232 -0.578 -12.150 -4.429 1.00 64.32 H new ATOM 0 HD23 LEU A 232 -0.624 -10.372 -4.389 1.00 64.32 H new ATOM 974 N ILE A 233 -5.270 -10.443 -5.862 1.00 20.31 N ATOM 975 CA ILE A 233 -5.911 -10.649 -7.150 1.00 12.23 C ATOM 976 C ILE A 233 -5.867 -9.323 -7.911 1.00 33.40 C ATOM 977 O ILE A 233 -5.373 -9.267 -9.036 1.00 73.01 O ATOM 978 CB ILE A 233 -7.364 -11.167 -6.975 1.00 31.24 C ATOM 979 CG1 ILE A 233 -7.516 -12.301 -5.936 1.00 41.21 C ATOM 980 CG2 ILE A 233 -7.948 -11.598 -8.331 1.00 11.11 C ATOM 981 CD1 ILE A 233 -6.564 -13.484 -6.116 1.00 1.50 C ATOM 0 H ILE A 233 -5.930 -10.357 -5.089 1.00 20.31 H new ATOM 0 HA ILE A 233 -5.383 -11.414 -7.718 1.00 12.23 H new ATOM 0 HB ILE A 233 -7.930 -10.325 -6.577 1.00 31.24 H new ATOM 0 HG12 ILE A 233 -7.365 -11.882 -4.941 1.00 41.21 H new ATOM 0 HG13 ILE A 233 -8.540 -12.671 -5.974 1.00 41.21 H new ATOM 0 HG21 ILE A 233 -8.967 -11.958 -8.190 1.00 11.11 H new ATOM 0 HG22 ILE A 233 -7.955 -10.746 -9.011 1.00 11.11 H new ATOM 0 HG23 ILE A 233 -7.336 -12.395 -8.754 1.00 11.11 H new ATOM 0 HD11 ILE A 233 -6.752 -14.224 -5.338 1.00 1.50 H new ATOM 0 HD12 ILE A 233 -6.727 -13.937 -7.094 1.00 1.50 H new ATOM 0 HD13 ILE A 233 -5.534 -13.136 -6.045 1.00 1.50 H new ATOM 993 N LYS A 234 -6.440 -8.265 -7.333 1.00 35.12 N ATOM 994 CA LYS A 234 -6.779 -7.057 -8.079 1.00 65.43 C ATOM 995 C LYS A 234 -5.573 -6.135 -8.263 1.00 71.04 C ATOM 996 O LYS A 234 -5.324 -5.694 -9.383 1.00 11.24 O ATOM 997 CB LYS A 234 -7.948 -6.335 -7.376 1.00 41.01 C ATOM 998 CG LYS A 234 -9.194 -6.205 -8.267 1.00 40.11 C ATOM 999 CD LYS A 234 -8.986 -5.470 -9.595 1.00 52.01 C ATOM 1000 CE LYS A 234 -8.190 -4.171 -9.424 1.00 24.13 C ATOM 1001 NZ LYS A 234 -8.294 -3.313 -10.617 1.00 64.53 N1+ ATOM 0 H LYS A 234 -6.679 -8.224 -6.342 1.00 35.12 H new ATOM 0 HA LYS A 234 -7.091 -7.345 -9.083 1.00 65.43 H new ATOM 0 HB2 LYS A 234 -8.211 -6.879 -6.469 1.00 41.01 H new ATOM 0 HB3 LYS A 234 -7.622 -5.341 -7.068 1.00 41.01 H new ATOM 0 HG2 LYS A 234 -9.571 -7.205 -8.481 1.00 40.11 H new ATOM 0 HG3 LYS A 234 -9.969 -5.686 -7.703 1.00 40.11 H new ATOM 0 HD2 LYS A 234 -8.463 -6.125 -10.292 1.00 52.01 H new ATOM 0 HD3 LYS A 234 -9.956 -5.243 -10.038 1.00 52.01 H new ATOM 0 HE2 LYS A 234 -8.558 -3.630 -8.552 1.00 24.13 H new ATOM 0 HE3 LYS A 234 -7.143 -4.407 -9.234 1.00 24.13 H new ATOM 0 HZ1 LYS A 234 -7.744 -2.443 -10.468 1.00 64.53 H new ATOM 0 HZ2 LYS A 234 -7.920 -3.821 -11.444 1.00 64.53 H new ATOM 0 HZ3 LYS A 234 -9.291 -3.068 -10.783 1.00 64.53 H new ATOM 1015 N GLN A 235 -4.890 -5.800 -7.169 1.00 72.02 N ATOM 1016 CA GLN A 235 -3.893 -4.752 -6.932 1.00 11.35 C ATOM 1017 C GLN A 235 -4.191 -3.336 -7.431 1.00 33.24 C ATOM 1018 O GLN A 235 -4.117 -2.395 -6.653 1.00 30.21 O ATOM 1019 CB GLN A 235 -2.496 -5.204 -7.385 1.00 22.32 C ATOM 1020 CG GLN A 235 -1.456 -5.280 -6.243 1.00 50.13 C ATOM 1021 CD GLN A 235 -1.092 -6.690 -5.768 1.00 24.00 C ATOM 1022 OE1 GLN A 235 -1.299 -7.076 -4.624 1.00 23.03 O ATOM 1023 NE2 GLN A 235 -0.448 -7.473 -6.612 1.00 43.20 N ATOM 0 H GLN A 235 -5.044 -6.329 -6.311 1.00 72.02 H new ATOM 0 HA GLN A 235 -3.940 -4.636 -5.849 1.00 11.35 H new ATOM 0 HB2 GLN A 235 -2.577 -6.185 -7.854 1.00 22.32 H new ATOM 0 HB3 GLN A 235 -2.133 -4.515 -8.148 1.00 22.32 H new ATOM 0 HG2 GLN A 235 -0.545 -4.781 -6.573 1.00 50.13 H new ATOM 0 HG3 GLN A 235 -1.837 -4.717 -5.391 1.00 50.13 H new ATOM 0 HE21 GLN A 235 -0.272 -7.159 -7.566 1.00 43.20 H new ATOM 0 HE22 GLN A 235 -0.126 -8.393 -6.310 1.00 43.20 H new