USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=5 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 179 GLN : amide:sc= -0.0125 K(o=-0.048,f=-0.87) USER MOD Set 1.2: A 182 GLN : amide:sc= -0.0358 K(o=-0.048,f=-0.87) USER MOD Single : A 184 THR OG1 : rot 180:sc= 0 USER MOD Single : A 214 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 217 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 218 CYS SG : rot -60:sc= 0.242 USER MOD Single : A 224 SER OG : rot -84:sc= 1.02 USER MOD Single : A 228 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 229 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 231 HIS : no HE2:sc= -0.424 K(o=-0.42,f=-1.7) USER MOD Single : A 234 LYS NZ :NH3+ -161:sc= 1.14 (180deg=1.08) USER MOD Single : A 235 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 177 8.089 5.533 36.533 1.00 42.40 N ATOM 37 CA LEU A 177 7.657 5.554 35.124 1.00 14.14 C ATOM 38 C LEU A 177 8.221 6.801 34.429 1.00 25.25 C ATOM 39 O LEU A 177 9.235 7.344 34.885 1.00 72.32 O ATOM 40 CB LEU A 177 6.122 5.382 35.025 1.00 62.05 C ATOM 41 CG LEU A 177 5.573 4.114 35.716 1.00 74.24 C ATOM 42 CD1 LEU A 177 4.058 4.016 35.518 1.00 32.31 C ATOM 43 CD2 LEU A 177 6.227 2.824 35.197 1.00 21.13 C ATOM 0 HA LEU A 177 8.067 4.703 34.580 1.00 14.14 H new ATOM 0 HB2 LEU A 177 5.642 6.256 35.465 1.00 62.05 H new ATOM 0 HB3 LEU A 177 5.839 5.358 33.973 1.00 62.05 H new ATOM 0 HG LEU A 177 5.814 4.210 36.775 1.00 74.24 H new ATOM 0 HD11 LEU A 177 3.684 3.118 36.010 1.00 32.31 H new ATOM 0 HD12 LEU A 177 3.577 4.893 35.950 1.00 32.31 H new ATOM 0 HD13 LEU A 177 3.833 3.967 34.453 1.00 32.31 H new ATOM 0 HD21 LEU A 177 5.803 1.966 35.718 1.00 21.13 H new ATOM 0 HD22 LEU A 177 6.042 2.727 34.127 1.00 21.13 H new ATOM 0 HD23 LEU A 177 7.301 2.863 35.377 1.00 21.13 H new ATOM 55 N ARG A 178 7.688 7.189 33.272 1.00 24.30 N ATOM 56 CA ARG A 178 7.687 8.606 32.890 1.00 3.45 C ATOM 57 C ARG A 178 6.326 9.232 33.201 1.00 25.42 C ATOM 58 O ARG A 178 5.336 8.527 33.417 1.00 34.30 O ATOM 59 CB ARG A 178 8.031 8.785 31.401 1.00 73.44 C ATOM 60 CG ARG A 178 9.542 8.741 31.146 1.00 23.23 C ATOM 61 CD ARG A 178 10.057 7.357 30.747 1.00 61.32 C ATOM 62 NE ARG A 178 9.912 7.132 29.298 1.00 43.12 N ATOM 63 CZ ARG A 178 10.692 6.333 28.561 1.00 4.41 C ATOM 64 NH1 ARG A 178 11.581 5.534 29.134 1.00 33.23 N1+ ATOM 65 NH2 ARG A 178 10.580 6.328 27.241 1.00 63.23 N ATOM 0 H ARG A 178 7.259 6.560 32.593 1.00 24.30 H new ATOM 0 HA ARG A 178 8.455 9.114 33.472 1.00 3.45 H new ATOM 0 HB2 ARG A 178 7.543 8.002 30.821 1.00 73.44 H new ATOM 0 HB3 ARG A 178 7.633 9.737 31.050 1.00 73.44 H new ATOM 0 HG2 ARG A 178 9.790 9.452 30.358 1.00 23.23 H new ATOM 0 HG3 ARG A 178 10.063 9.068 32.046 1.00 23.23 H new ATOM 0 HD2 ARG A 178 11.105 7.261 31.030 1.00 61.32 H new ATOM 0 HD3 ARG A 178 9.508 6.590 31.294 1.00 61.32 H new ATOM 0 HE ARG A 178 9.158 7.624 28.819 1.00 43.12 H new ATOM 0 HH11 ARG A 178 11.677 5.523 30.149 1.00 33.23 H new ATOM 0 HH12 ARG A 178 12.169 4.930 28.560 1.00 33.23 H new ATOM 0 HH21 ARG A 178 9.898 6.934 26.785 1.00 63.23 H new ATOM 0 HH22 ARG A 178 11.176 5.718 26.681 1.00 63.23 H new ATOM 79 N GLN A 179 6.288 10.566 33.174 1.00 24.00 N ATOM 80 CA GLN A 179 5.065 11.361 33.134 1.00 3.32 C ATOM 81 C GLN A 179 4.258 11.066 31.866 1.00 35.51 C ATOM 82 O GLN A 179 4.747 10.433 30.918 1.00 2.32 O ATOM 83 CB GLN A 179 5.419 12.859 33.225 1.00 52.52 C ATOM 84 CG GLN A 179 6.256 13.397 32.038 1.00 55.30 C ATOM 85 CD GLN A 179 6.766 14.826 32.248 1.00 71.53 C ATOM 86 OE1 GLN A 179 6.813 15.328 33.369 1.00 14.25 O ATOM 87 NE2 GLN A 179 7.171 15.510 31.193 1.00 3.14 N ATOM 0 H GLN A 179 7.133 11.137 33.180 1.00 24.00 H new ATOM 0 HA GLN A 179 4.443 11.092 33.987 1.00 3.32 H new ATOM 0 HB2 GLN A 179 4.495 13.434 33.291 1.00 52.52 H new ATOM 0 HB3 GLN A 179 5.970 13.033 34.149 1.00 52.52 H new ATOM 0 HG2 GLN A 179 7.107 12.736 31.875 1.00 55.30 H new ATOM 0 HG3 GLN A 179 5.650 13.365 31.133 1.00 55.30 H new ATOM 0 HE21 GLN A 179 7.130 15.088 30.265 1.00 3.14 H new ATOM 0 HE22 GLN A 179 7.525 16.460 31.306 1.00 3.14 H new ATOM 96 N ARG A 180 3.030 11.583 31.820 1.00 65.05 N ATOM 97 CA ARG A 180 2.145 11.473 30.672 1.00 64.25 C ATOM 98 C ARG A 180 1.135 12.617 30.690 1.00 43.03 C ATOM 99 O ARG A 180 1.181 13.454 31.589 1.00 61.12 O ATOM 100 CB ARG A 180 1.440 10.104 30.730 1.00 54.40 C ATOM 101 CG ARG A 180 1.266 9.470 29.347 1.00 40.31 C ATOM 102 CD ARG A 180 2.060 8.171 29.204 1.00 25.33 C ATOM 103 NE ARG A 180 3.517 8.365 29.089 1.00 63.12 N ATOM 104 CZ ARG A 180 4.346 7.419 28.625 1.00 4.44 C ATOM 105 NH1 ARG A 180 3.886 6.189 28.386 1.00 33.41 N1+ ATOM 106 NH2 ARG A 180 5.624 7.706 28.399 1.00 74.54 N ATOM 0 H ARG A 180 2.619 12.099 32.598 1.00 65.05 H new ATOM 0 HA ARG A 180 2.710 11.543 29.743 1.00 64.25 H new ATOM 0 HB2 ARG A 180 2.016 9.430 31.364 1.00 54.40 H new ATOM 0 HB3 ARG A 180 0.462 10.223 31.196 1.00 54.40 H new ATOM 0 HG2 ARG A 180 0.209 9.269 29.171 1.00 40.31 H new ATOM 0 HG3 ARG A 180 1.588 10.177 28.582 1.00 40.31 H new ATOM 0 HD2 ARG A 180 1.856 7.536 30.066 1.00 25.33 H new ATOM 0 HD3 ARG A 180 1.705 7.636 28.323 1.00 25.33 H new ATOM 0 HE ARG A 180 3.913 9.260 29.376 1.00 63.12 H new ATOM 0 HH11 ARG A 180 2.905 5.969 28.556 1.00 33.41 H new ATOM 0 HH12 ARG A 180 4.516 5.469 28.033 1.00 33.41 H new ATOM 0 HH21 ARG A 180 5.975 8.647 28.579 1.00 74.54 H new ATOM 0 HH22 ARG A 180 6.254 6.985 28.046 1.00 74.54 H new ATOM 120 N LEU A 181 0.226 12.598 29.706 1.00 42.44 N ATOM 121 CA LEU A 181 -1.017 13.368 29.616 1.00 73.23 C ATOM 122 C LEU A 181 -0.819 14.834 30.005 1.00 71.21 C ATOM 123 O LEU A 181 -1.214 15.280 31.073 1.00 74.14 O ATOM 124 CB LEU A 181 -2.119 12.646 30.423 1.00 33.22 C ATOM 125 CG LEU A 181 -3.570 12.853 29.947 1.00 33.35 C ATOM 126 CD1 LEU A 181 -4.008 14.314 29.838 1.00 5.21 C ATOM 127 CD2 LEU A 181 -3.828 12.137 28.616 1.00 70.12 C ATOM 0 H LEU A 181 0.352 11.997 28.891 1.00 42.44 H new ATOM 0 HA LEU A 181 -1.345 13.411 28.577 1.00 73.23 H new ATOM 0 HB2 LEU A 181 -1.906 11.577 30.411 1.00 33.22 H new ATOM 0 HB3 LEU A 181 -2.051 12.973 31.461 1.00 33.22 H new ATOM 0 HG LEU A 181 -4.179 12.410 30.735 1.00 33.35 H new ATOM 0 HD11 LEU A 181 -5.042 14.359 29.496 1.00 5.21 H new ATOM 0 HD12 LEU A 181 -3.927 14.792 30.814 1.00 5.21 H new ATOM 0 HD13 LEU A 181 -3.367 14.834 29.126 1.00 5.21 H new ATOM 0 HD21 LEU A 181 -4.860 12.303 28.308 1.00 70.12 H new ATOM 0 HD22 LEU A 181 -3.154 12.530 27.855 1.00 70.12 H new ATOM 0 HD23 LEU A 181 -3.653 11.068 28.738 1.00 70.12 H new ATOM 139 N GLN A 182 -0.172 15.579 29.112 1.00 62.31 N ATOM 140 CA GLN A 182 0.244 16.950 29.391 1.00 40.10 C ATOM 141 C GLN A 182 0.440 17.785 28.118 1.00 63.11 C ATOM 142 O GLN A 182 0.928 18.905 28.183 1.00 12.30 O ATOM 143 CB GLN A 182 1.531 16.910 30.231 1.00 72.53 C ATOM 144 CG GLN A 182 2.640 16.081 29.565 1.00 23.40 C ATOM 145 CD GLN A 182 4.031 16.435 30.070 1.00 41.05 C ATOM 146 OE1 GLN A 182 4.978 16.445 29.288 1.00 54.13 O ATOM 147 NE2 GLN A 182 4.221 16.708 31.352 1.00 22.23 N ATOM 0 H GLN A 182 0.077 15.251 28.179 1.00 62.31 H new ATOM 0 HA GLN A 182 -0.553 17.444 29.947 1.00 40.10 H new ATOM 0 HB2 GLN A 182 1.888 17.927 30.392 1.00 72.53 H new ATOM 0 HB3 GLN A 182 1.308 16.492 31.212 1.00 72.53 H new ATOM 0 HG2 GLN A 182 2.453 15.022 29.745 1.00 23.40 H new ATOM 0 HG3 GLN A 182 2.601 16.233 28.486 1.00 23.40 H new ATOM 0 HE21 GLN A 182 3.432 16.699 31.998 1.00 22.23 H new ATOM 0 HE22 GLN A 182 5.157 16.928 31.693 1.00 22.23 H new ATOM 156 N ASP A 183 0.087 17.248 26.954 1.00 20.03 N ATOM 157 CA ASP A 183 0.386 17.794 25.625 1.00 43.12 C ATOM 158 C ASP A 183 -0.939 18.154 24.947 1.00 32.23 C ATOM 159 O ASP A 183 -1.225 17.850 23.785 1.00 34.24 O ATOM 160 CB ASP A 183 1.170 16.749 24.841 1.00 20.31 C ATOM 161 CG ASP A 183 1.791 17.287 23.547 1.00 12.13 C ATOM 162 OD1 ASP A 183 1.886 18.518 23.345 1.00 23.45 O1- ATOM 163 OD2 ASP A 183 2.271 16.453 22.747 1.00 22.45 O ATOM 0 H ASP A 183 -0.442 16.377 26.905 1.00 20.03 H new ATOM 0 HA ASP A 183 0.994 18.697 25.682 1.00 43.12 H new ATOM 0 HB2 ASP A 183 1.962 16.350 25.475 1.00 20.31 H new ATOM 0 HB3 ASP A 183 0.508 15.918 24.598 1.00 20.31 H new ATOM 168 N THR A 184 -1.841 18.646 25.788 1.00 51.30 N ATOM 169 CA THR A 184 -3.232 18.934 25.494 1.00 22.11 C ATOM 170 C THR A 184 -3.636 20.261 26.164 1.00 53.13 C ATOM 171 O THR A 184 -4.655 20.855 25.803 1.00 71.31 O ATOM 172 CB THR A 184 -4.049 17.694 25.906 1.00 3.31 C ATOM 173 OG1 THR A 184 -5.407 17.784 25.554 1.00 25.41 O ATOM 174 CG2 THR A 184 -3.957 17.355 27.400 1.00 51.10 C ATOM 0 H THR A 184 -1.601 18.867 26.754 1.00 51.30 H new ATOM 0 HA THR A 184 -3.427 19.100 24.434 1.00 22.11 H new ATOM 0 HB THR A 184 -3.582 16.889 25.339 1.00 3.31 H new ATOM 0 HG1 THR A 184 -5.873 16.970 25.838 1.00 25.41 H new ATOM 0 HG21 THR A 184 -4.559 16.471 27.610 1.00 51.10 H new ATOM 0 HG22 THR A 184 -2.918 17.158 27.665 1.00 51.10 H new ATOM 0 HG23 THR A 184 -4.329 18.195 27.987 1.00 51.10 H new ATOM 182 N VAL A 185 -2.788 20.798 27.050 1.00 43.51 N ATOM 183 CA VAL A 185 -2.957 22.112 27.679 1.00 73.04 C ATOM 184 C VAL A 185 -1.620 22.841 27.577 1.00 11.42 C ATOM 185 O VAL A 185 -0.647 22.432 28.217 1.00 54.52 O ATOM 186 CB VAL A 185 -3.491 22.020 29.127 1.00 23.54 C ATOM 187 CG1 VAL A 185 -3.750 23.416 29.719 1.00 72.43 C ATOM 188 CG2 VAL A 185 -4.808 21.232 29.224 1.00 23.12 C ATOM 0 H VAL A 185 -1.943 20.317 27.357 1.00 43.51 H new ATOM 0 HA VAL A 185 -3.725 22.680 27.155 1.00 73.04 H new ATOM 0 HB VAL A 185 -2.713 21.500 29.686 1.00 23.54 H new ATOM 0 HG11 VAL A 185 -4.125 23.315 30.738 1.00 72.43 H new ATOM 0 HG12 VAL A 185 -2.820 23.985 29.729 1.00 72.43 H new ATOM 0 HG13 VAL A 185 -4.489 23.938 29.111 1.00 72.43 H new ATOM 0 HG21 VAL A 185 -5.137 21.199 30.263 1.00 23.12 H new ATOM 0 HG22 VAL A 185 -5.570 21.721 28.617 1.00 23.12 H new ATOM 0 HG23 VAL A 185 -4.652 20.216 28.861 1.00 23.12 H new ATOM 198 N GLY A 186 -1.542 23.868 26.730 1.00 64.11 N ATOM 199 CA GLY A 186 -0.358 24.699 26.549 1.00 14.24 C ATOM 200 C GLY A 186 -0.309 25.377 25.179 1.00 62.45 C ATOM 201 O GLY A 186 0.377 26.392 25.040 1.00 21.23 O ATOM 0 H GLY A 186 -2.323 24.150 26.137 1.00 64.11 H new ATOM 0 HA2 GLY A 186 -0.334 25.462 27.327 1.00 14.24 H new ATOM 0 HA3 GLY A 186 0.533 24.085 26.677 1.00 14.24 H new ATOM 205 N LEU A 187 -1.002 24.855 24.160 1.00 72.41 N ATOM 206 CA LEU A 187 -0.991 25.444 22.822 1.00 12.03 C ATOM 207 C LEU A 187 -1.911 26.657 22.793 1.00 61.21 C ATOM 208 O LEU A 187 -3.124 26.509 22.939 1.00 12.43 O ATOM 209 CB LEU A 187 -1.469 24.450 21.746 1.00 63.55 C ATOM 210 CG LEU A 187 -0.532 23.262 21.467 1.00 32.34 C ATOM 211 CD1 LEU A 187 -1.134 22.454 20.313 1.00 15.23 C ATOM 212 CD2 LEU A 187 0.886 23.695 21.082 1.00 11.21 C ATOM 0 H LEU A 187 -1.581 24.019 24.241 1.00 72.41 H new ATOM 0 HA LEU A 187 0.039 25.725 22.601 1.00 12.03 H new ATOM 0 HB2 LEU A 187 -2.441 24.059 22.046 1.00 63.55 H new ATOM 0 HB3 LEU A 187 -1.619 24.996 20.815 1.00 63.55 H new ATOM 0 HG LEU A 187 -0.447 22.676 22.382 1.00 32.34 H new ATOM 0 HD11 LEU A 187 -0.491 21.602 20.091 1.00 15.23 H new ATOM 0 HD12 LEU A 187 -2.124 22.097 20.597 1.00 15.23 H new ATOM 0 HD13 LEU A 187 -1.216 23.087 19.429 1.00 15.23 H new ATOM 0 HD21 LEU A 187 1.499 22.812 20.898 1.00 11.21 H new ATOM 0 HD22 LEU A 187 0.848 24.305 20.179 1.00 11.21 H new ATOM 0 HD23 LEU A 187 1.322 24.276 21.894 1.00 11.21 H new ATOM 674 N MET A 214 -2.789 -2.489 -6.531 1.00 0.24 N ATOM 675 CA MET A 214 -3.723 -1.401 -6.800 1.00 32.05 C ATOM 676 C MET A 214 -5.022 -1.546 -6.007 1.00 23.33 C ATOM 677 O MET A 214 -5.974 -2.153 -6.498 1.00 53.34 O ATOM 678 CB MET A 214 -3.924 -1.149 -8.309 1.00 13.22 C ATOM 679 CG MET A 214 -2.904 -0.186 -8.919 1.00 41.51 C ATOM 680 SD MET A 214 -2.904 1.485 -8.227 1.00 21.51 S ATOM 681 CE MET A 214 -1.841 2.283 -9.453 1.00 63.42 C ATOM 0 HA MET A 214 -3.264 -0.485 -6.428 1.00 32.05 H new ATOM 0 HB2 MET A 214 -3.870 -2.101 -8.837 1.00 13.22 H new ATOM 0 HB3 MET A 214 -4.926 -0.751 -8.470 1.00 13.22 H new ATOM 0 HG2 MET A 214 -1.908 -0.612 -8.795 1.00 41.51 H new ATOM 0 HG3 MET A 214 -3.090 -0.117 -9.991 1.00 41.51 H new ATOM 0 HE1 MET A 214 -1.718 3.335 -9.198 1.00 63.42 H new ATOM 0 HE2 MET A 214 -0.866 1.795 -9.462 1.00 63.42 H new ATOM 0 HE3 MET A 214 -2.297 2.200 -10.439 1.00 63.42 H new ATOM 691 N LEU A 215 -5.030 -1.008 -4.779 1.00 34.21 N ATOM 692 CA LEU A 215 -6.088 -1.109 -3.768 1.00 73.12 C ATOM 693 C LEU A 215 -7.312 -0.259 -4.114 1.00 63.53 C ATOM 694 O LEU A 215 -8.289 -0.775 -4.649 1.00 4.22 O ATOM 695 CB LEU A 215 -5.522 -0.711 -2.385 1.00 11.32 C ATOM 696 CG LEU A 215 -6.580 -0.844 -1.267 1.00 5.51 C ATOM 697 CD1 LEU A 215 -6.274 -2.014 -0.337 1.00 20.01 C ATOM 698 CD2 LEU A 215 -6.688 0.435 -0.440 1.00 75.40 C ATOM 0 H LEU A 215 -4.242 -0.453 -4.445 1.00 34.21 H new ATOM 0 HA LEU A 215 -6.425 -2.145 -3.743 1.00 73.12 H new ATOM 0 HB2 LEU A 215 -4.664 -1.341 -2.149 1.00 11.32 H new ATOM 0 HB3 LEU A 215 -5.162 0.317 -2.423 1.00 11.32 H new ATOM 0 HG LEU A 215 -7.531 -1.027 -1.766 1.00 5.51 H new ATOM 0 HD11 LEU A 215 -7.040 -2.075 0.436 1.00 20.01 H new ATOM 0 HD12 LEU A 215 -6.263 -2.941 -0.910 1.00 20.01 H new ATOM 0 HD13 LEU A 215 -5.300 -1.863 0.129 1.00 20.01 H new ATOM 0 HD21 LEU A 215 -7.442 0.304 0.336 1.00 75.40 H new ATOM 0 HD22 LEU A 215 -5.725 0.652 0.022 1.00 75.40 H new ATOM 0 HD23 LEU A 215 -6.974 1.264 -1.087 1.00 75.40 H new ATOM 710 N GLU A 216 -7.282 1.024 -3.766 1.00 42.34 N ATOM 711 CA GLU A 216 -8.319 2.042 -3.919 1.00 21.22 C ATOM 712 C GLU A 216 -9.732 1.718 -3.392 1.00 61.20 C ATOM 713 O GLU A 216 -10.650 2.517 -3.586 1.00 11.33 O ATOM 714 CB GLU A 216 -8.322 2.550 -5.370 1.00 25.21 C ATOM 715 CG GLU A 216 -6.984 3.197 -5.784 1.00 54.02 C ATOM 716 CD GLU A 216 -7.103 4.015 -7.073 1.00 1.13 C ATOM 717 OE1 GLU A 216 -8.151 4.673 -7.267 1.00 13.22 O ATOM 718 OE2 GLU A 216 -6.152 4.045 -7.892 1.00 44.35 O1- ATOM 0 H GLU A 216 -6.449 1.416 -3.326 1.00 42.34 H new ATOM 0 HA GLU A 216 -8.031 2.838 -3.232 1.00 21.22 H new ATOM 0 HB2 GLU A 216 -8.540 1.718 -6.040 1.00 25.21 H new ATOM 0 HB3 GLU A 216 -9.125 3.277 -5.493 1.00 25.21 H new ATOM 0 HG2 GLU A 216 -6.632 3.842 -4.979 1.00 54.02 H new ATOM 0 HG3 GLU A 216 -6.234 2.418 -5.920 1.00 54.02 H new ATOM 725 N LYS A 217 -9.941 0.585 -2.714 1.00 71.23 N ATOM 726 CA LYS A 217 -11.230 0.114 -2.207 1.00 24.12 C ATOM 727 C LYS A 217 -10.925 -0.907 -1.119 1.00 41.53 C ATOM 728 O LYS A 217 -9.968 -1.675 -1.244 1.00 65.12 O ATOM 729 CB LYS A 217 -12.038 -0.575 -3.333 1.00 63.53 C ATOM 730 CG LYS A 217 -13.099 0.334 -3.976 1.00 33.31 C ATOM 731 CD LYS A 217 -13.733 -0.276 -5.235 1.00 21.23 C ATOM 732 CE LYS A 217 -14.430 -1.629 -5.030 1.00 11.23 C ATOM 733 NZ LYS A 217 -15.601 -1.548 -4.136 1.00 34.23 N1+ ATOM 0 H LYS A 217 -9.180 -0.057 -2.495 1.00 71.23 H new ATOM 0 HA LYS A 217 -11.819 0.950 -1.828 1.00 24.12 H new ATOM 0 HB2 LYS A 217 -11.349 -0.918 -4.105 1.00 63.53 H new ATOM 0 HB3 LYS A 217 -12.528 -1.460 -2.927 1.00 63.53 H new ATOM 0 HG2 LYS A 217 -13.882 0.541 -3.246 1.00 33.31 H new ATOM 0 HG3 LYS A 217 -12.642 1.290 -4.233 1.00 33.31 H new ATOM 0 HD2 LYS A 217 -14.460 0.431 -5.635 1.00 21.23 H new ATOM 0 HD3 LYS A 217 -12.957 -0.397 -5.990 1.00 21.23 H new ATOM 0 HE2 LYS A 217 -14.746 -2.018 -5.998 1.00 11.23 H new ATOM 0 HE3 LYS A 217 -13.715 -2.341 -4.618 1.00 11.23 H new ATOM 0 HZ1 LYS A 217 -16.028 -2.491 -4.037 1.00 34.23 H new ATOM 0 HZ2 LYS A 217 -15.301 -1.204 -3.202 1.00 34.23 H new ATOM 0 HZ3 LYS A 217 -16.300 -0.892 -4.538 1.00 34.23 H new ATOM 747 N CYS A 218 -11.755 -0.976 -0.083 1.00 72.34 N ATOM 748 CA CYS A 218 -11.671 -2.002 0.944 1.00 52.25 C ATOM 749 C CYS A 218 -13.091 -2.339 1.418 1.00 53.24 C ATOM 750 O CYS A 218 -13.569 -1.708 2.362 1.00 3.44 O ATOM 751 CB CYS A 218 -10.729 -1.513 2.053 1.00 41.44 C ATOM 752 SG CYS A 218 -10.337 -2.887 3.182 1.00 24.22 S ATOM 0 H CYS A 218 -12.514 -0.311 0.066 1.00 72.34 H new ATOM 0 HA CYS A 218 -11.244 -2.932 0.568 1.00 52.25 H new ATOM 0 HB2 CYS A 218 -9.812 -1.117 1.616 1.00 41.44 H new ATOM 0 HB3 CYS A 218 -11.196 -0.698 2.606 1.00 41.44 H new ATOM 0 HG CYS A 218 -11.433 -3.330 3.723 1.00 24.22 H new ATOM 758 N PRO A 219 -13.815 -3.251 0.735 1.00 2.24 N ATOM 759 CA PRO A 219 -15.149 -3.684 1.145 1.00 23.03 C ATOM 760 C PRO A 219 -15.109 -4.691 2.304 1.00 53.55 C ATOM 761 O PRO A 219 -16.087 -4.810 3.043 1.00 51.44 O ATOM 762 CB PRO A 219 -15.757 -4.329 -0.105 1.00 13.32 C ATOM 763 CG PRO A 219 -14.538 -4.919 -0.816 1.00 34.20 C ATOM 764 CD PRO A 219 -13.434 -3.906 -0.512 1.00 63.34 C ATOM 0 HA PRO A 219 -15.734 -2.842 1.514 1.00 23.03 H new ATOM 0 HB2 PRO A 219 -16.486 -5.098 0.152 1.00 13.32 H new ATOM 0 HB3 PRO A 219 -16.272 -3.597 -0.727 1.00 13.32 H new ATOM 0 HG2 PRO A 219 -14.291 -5.910 -0.436 1.00 34.20 H new ATOM 0 HG3 PRO A 219 -14.707 -5.021 -1.888 1.00 34.20 H new ATOM 0 HD2 PRO A 219 -12.468 -4.401 -0.412 1.00 63.34 H new ATOM 0 HD3 PRO A 219 -13.338 -3.180 -1.320 1.00 63.34 H new ATOM 772 N PHE A 220 -14.008 -5.432 2.466 1.00 52.33 N ATOM 773 CA PHE A 220 -13.796 -6.309 3.602 1.00 13.33 C ATOM 774 C PHE A 220 -13.508 -5.456 4.844 1.00 31.11 C ATOM 775 O PHE A 220 -13.043 -4.316 4.709 1.00 61.21 O ATOM 776 CB PHE A 220 -12.636 -7.257 3.271 1.00 12.53 C ATOM 777 CG PHE A 220 -13.026 -8.358 2.307 1.00 53.04 C ATOM 778 CD1 PHE A 220 -13.862 -9.403 2.746 1.00 43.24 C ATOM 779 CD2 PHE A 220 -12.577 -8.337 0.973 1.00 11.32 C ATOM 780 CE1 PHE A 220 -14.249 -10.417 1.855 1.00 24.41 C ATOM 781 CE2 PHE A 220 -12.961 -9.355 0.085 1.00 35.04 C ATOM 782 CZ PHE A 220 -13.800 -10.393 0.526 1.00 24.35 C ATOM 0 H PHE A 220 -13.236 -5.433 1.800 1.00 52.33 H new ATOM 0 HA PHE A 220 -14.680 -6.911 3.812 1.00 13.33 H new ATOM 0 HB2 PHE A 220 -11.815 -6.682 2.843 1.00 12.53 H new ATOM 0 HB3 PHE A 220 -12.265 -7.704 4.193 1.00 12.53 H new ATOM 0 HD1 PHE A 220 -14.206 -9.424 3.770 1.00 43.24 H new ATOM 0 HD2 PHE A 220 -11.936 -7.537 0.632 1.00 11.32 H new ATOM 0 HE1 PHE A 220 -14.893 -11.216 2.193 1.00 24.41 H new ATOM 0 HE2 PHE A 220 -12.612 -9.340 -0.937 1.00 35.04 H new ATOM 0 HZ PHE A 220 -14.099 -11.173 -0.159 1.00 24.35 H new ATOM 792 N PRO A 221 -13.757 -5.988 6.050 1.00 52.42 N ATOM 793 CA PRO A 221 -13.550 -5.266 7.293 1.00 64.02 C ATOM 794 C PRO A 221 -12.059 -5.072 7.559 1.00 52.52 C ATOM 795 O PRO A 221 -11.209 -5.845 7.091 1.00 61.24 O ATOM 796 CB PRO A 221 -14.178 -6.142 8.382 1.00 3.32 C ATOM 797 CG PRO A 221 -13.977 -7.547 7.822 1.00 31.34 C ATOM 798 CD PRO A 221 -14.227 -7.334 6.328 1.00 13.23 C ATOM 0 HA PRO A 221 -13.997 -4.273 7.262 1.00 64.02 H new ATOM 0 HB2 PRO A 221 -13.683 -6.013 9.344 1.00 3.32 H new ATOM 0 HB3 PRO A 221 -15.233 -5.911 8.533 1.00 3.32 H new ATOM 0 HG2 PRO A 221 -12.973 -7.924 8.018 1.00 31.34 H new ATOM 0 HG3 PRO A 221 -14.676 -8.262 8.255 1.00 31.34 H new ATOM 0 HD2 PRO A 221 -13.689 -8.070 5.730 1.00 13.23 H new ATOM 0 HD3 PRO A 221 -15.285 -7.439 6.087 1.00 13.23 H new ATOM 806 N ALA A 222 -11.766 -4.081 8.395 1.00 15.10 N ATOM 807 CA ALA A 222 -10.464 -3.933 9.011 1.00 33.50 C ATOM 808 C ALA A 222 -10.202 -5.170 9.871 1.00 45.31 C ATOM 809 O ALA A 222 -10.952 -5.429 10.812 1.00 5.14 O ATOM 810 CB ALA A 222 -10.441 -2.658 9.854 1.00 54.51 C ATOM 0 H ALA A 222 -12.433 -3.357 8.662 1.00 15.10 H new ATOM 0 HA ALA A 222 -9.682 -3.848 8.256 1.00 33.50 H new ATOM 0 HB1 ALA A 222 -9.461 -2.546 10.318 1.00 54.51 H new ATOM 0 HB2 ALA A 222 -10.641 -1.797 9.217 1.00 54.51 H new ATOM 0 HB3 ALA A 222 -11.204 -2.721 10.629 1.00 54.51 H new ATOM 816 N GLY A 223 -9.169 -5.935 9.535 1.00 72.54 N ATOM 817 CA GLY A 223 -8.664 -7.025 10.353 1.00 54.34 C ATOM 818 C GLY A 223 -8.948 -8.386 9.741 1.00 13.20 C ATOM 819 O GLY A 223 -9.203 -9.335 10.484 1.00 13.51 O ATOM 0 H GLY A 223 -8.650 -5.809 8.666 1.00 72.54 H new ATOM 0 HA2 GLY A 223 -7.589 -6.907 10.488 1.00 54.34 H new ATOM 0 HA3 GLY A 223 -9.117 -6.973 11.343 1.00 54.34 H new ATOM 823 N SER A 224 -8.929 -8.495 8.409 1.00 12.10 N ATOM 824 CA SER A 224 -9.271 -9.720 7.702 1.00 32.34 C ATOM 825 C SER A 224 -8.150 -10.132 6.748 1.00 62.33 C ATOM 826 O SER A 224 -7.618 -9.303 6.008 1.00 52.54 O ATOM 827 CB SER A 224 -10.615 -9.534 6.988 1.00 2.20 C ATOM 828 OG SER A 224 -10.634 -8.402 6.137 1.00 61.34 O ATOM 0 H SER A 224 -8.673 -7.725 7.791 1.00 12.10 H new ATOM 0 HA SER A 224 -9.379 -10.538 8.414 1.00 32.34 H new ATOM 0 HB2 SER A 224 -10.836 -10.426 6.403 1.00 2.20 H new ATOM 0 HB3 SER A 224 -11.406 -9.437 7.732 1.00 2.20 H new ATOM 0 HG SER A 224 -10.841 -7.601 6.663 1.00 61.34 H new ATOM 834 N ASP A 225 -7.818 -11.425 6.716 1.00 61.25 N ATOM 835 CA ASP A 225 -7.015 -12.024 5.641 1.00 53.22 C ATOM 836 C ASP A 225 -7.709 -11.794 4.300 1.00 11.51 C ATOM 837 O ASP A 225 -7.049 -11.550 3.291 1.00 20.21 O ATOM 838 CB ASP A 225 -6.866 -13.545 5.837 1.00 65.42 C ATOM 839 CG ASP A 225 -5.503 -13.945 6.394 1.00 1.12 C ATOM 840 OD1 ASP A 225 -4.484 -13.733 5.702 1.00 54.24 O1- ATOM 841 OD2 ASP A 225 -5.459 -14.491 7.520 1.00 40.32 O ATOM 0 H ASP A 225 -8.098 -12.090 7.436 1.00 61.25 H new ATOM 0 HA ASP A 225 -6.030 -11.557 5.662 1.00 53.22 H new ATOM 0 HB2 ASP A 225 -7.646 -13.896 6.513 1.00 65.42 H new ATOM 0 HB3 ASP A 225 -7.023 -14.046 4.882 1.00 65.42 H new ATOM 846 N LEU A 226 -9.046 -11.877 4.304 1.00 65.13 N ATOM 847 CA LEU A 226 -9.912 -11.800 3.132 1.00 13.44 C ATOM 848 C LEU A 226 -9.561 -10.582 2.282 1.00 72.23 C ATOM 849 O LEU A 226 -9.399 -10.707 1.065 1.00 44.25 O ATOM 850 CB LEU A 226 -11.396 -11.731 3.541 1.00 21.33 C ATOM 851 CG LEU A 226 -11.929 -12.901 4.389 1.00 42.04 C ATOM 852 CD1 LEU A 226 -13.341 -12.583 4.882 1.00 2.14 C ATOM 853 CD2 LEU A 226 -11.963 -14.213 3.605 1.00 31.03 C ATOM 0 H LEU A 226 -9.573 -12.006 5.168 1.00 65.13 H new ATOM 0 HA LEU A 226 -9.752 -12.705 2.546 1.00 13.44 H new ATOM 0 HB2 LEU A 226 -11.554 -10.807 4.097 1.00 21.33 H new ATOM 0 HB3 LEU A 226 -11.997 -11.665 2.634 1.00 21.33 H new ATOM 0 HG LEU A 226 -11.248 -13.025 5.231 1.00 42.04 H new ATOM 0 HD11 LEU A 226 -13.713 -13.414 5.481 1.00 2.14 H new ATOM 0 HD12 LEU A 226 -13.319 -11.679 5.490 1.00 2.14 H new ATOM 0 HD13 LEU A 226 -13.999 -12.429 4.027 1.00 2.14 H new ATOM 0 HD21 LEU A 226 -12.346 -15.009 4.244 1.00 31.03 H new ATOM 0 HD22 LEU A 226 -12.612 -14.101 2.736 1.00 31.03 H new ATOM 0 HD23 LEU A 226 -10.955 -14.466 3.275 1.00 31.03 H new ATOM 865 N ALA A 227 -9.422 -9.429 2.946 1.00 33.13 N ATOM 866 CA ALA A 227 -9.053 -8.154 2.356 1.00 31.51 C ATOM 867 C ALA A 227 -7.779 -8.292 1.520 1.00 61.32 C ATOM 868 O ALA A 227 -7.803 -8.040 0.318 1.00 1.22 O ATOM 869 CB ALA A 227 -8.896 -7.111 3.477 1.00 20.11 C ATOM 0 H ALA A 227 -9.572 -9.365 3.953 1.00 33.13 H new ATOM 0 HA ALA A 227 -9.838 -7.819 1.678 1.00 31.51 H new ATOM 0 HB1 ALA A 227 -8.619 -6.150 3.044 1.00 20.11 H new ATOM 0 HB2 ALA A 227 -9.839 -7.009 4.013 1.00 20.11 H new ATOM 0 HB3 ALA A 227 -8.118 -7.435 4.169 1.00 20.11 H new ATOM 875 N GLN A 228 -6.670 -8.698 2.143 1.00 2.11 N ATOM 876 CA GLN A 228 -5.371 -8.798 1.482 1.00 62.54 C ATOM 877 C GLN A 228 -5.339 -9.893 0.417 1.00 60.13 C ATOM 878 O GLN A 228 -4.822 -9.664 -0.677 1.00 43.54 O ATOM 879 CB GLN A 228 -4.279 -9.033 2.527 1.00 74.33 C ATOM 880 CG GLN A 228 -3.874 -7.708 3.166 1.00 13.33 C ATOM 881 CD GLN A 228 -3.075 -7.902 4.434 1.00 64.54 C ATOM 882 OE1 GLN A 228 -3.619 -7.953 5.526 1.00 5.12 O ATOM 883 NE2 GLN A 228 -1.781 -8.086 4.321 1.00 5.01 N ATOM 0 H GLN A 228 -6.650 -8.968 3.126 1.00 2.11 H new ATOM 0 HA GLN A 228 -5.190 -7.855 0.966 1.00 62.54 H new ATOM 0 HB2 GLN A 228 -4.639 -9.720 3.293 1.00 74.33 H new ATOM 0 HB3 GLN A 228 -3.412 -9.501 2.060 1.00 74.33 H new ATOM 0 HG2 GLN A 228 -3.286 -7.129 2.454 1.00 13.33 H new ATOM 0 HG3 GLN A 228 -4.769 -7.126 3.389 1.00 13.33 H new ATOM 0 HE21 GLN A 228 -1.338 -8.041 3.403 1.00 5.01 H new ATOM 0 HE22 GLN A 228 -1.218 -8.274 5.151 1.00 5.01 H new ATOM 892 N LYS A 229 -5.920 -11.063 0.693 1.00 14.24 N ATOM 893 CA LYS A 229 -5.939 -12.164 -0.269 1.00 61.11 C ATOM 894 C LYS A 229 -6.693 -11.727 -1.524 1.00 50.14 C ATOM 895 O LYS A 229 -6.274 -12.076 -2.626 1.00 20.33 O ATOM 896 CB LYS A 229 -6.565 -13.424 0.368 1.00 43.15 C ATOM 897 CG LYS A 229 -5.782 -14.691 -0.005 1.00 65.30 C ATOM 898 CD LYS A 229 -6.509 -15.963 0.436 1.00 2.11 C ATOM 899 CE LYS A 229 -5.691 -17.228 0.141 1.00 22.04 C ATOM 900 NZ LYS A 229 -4.711 -17.559 1.198 1.00 4.21 N1+ ATOM 0 H LYS A 229 -6.384 -11.271 1.577 1.00 14.24 H new ATOM 0 HA LYS A 229 -4.919 -12.421 -0.556 1.00 61.11 H new ATOM 0 HB2 LYS A 229 -6.585 -13.313 1.452 1.00 43.15 H new ATOM 0 HB3 LYS A 229 -7.599 -13.524 0.039 1.00 43.15 H new ATOM 0 HG2 LYS A 229 -5.627 -14.717 -1.084 1.00 65.30 H new ATOM 0 HG3 LYS A 229 -4.796 -14.658 0.458 1.00 65.30 H new ATOM 0 HD2 LYS A 229 -6.718 -15.908 1.504 1.00 2.11 H new ATOM 0 HD3 LYS A 229 -7.470 -16.026 -0.074 1.00 2.11 H new ATOM 0 HE2 LYS A 229 -6.372 -18.069 0.012 1.00 22.04 H new ATOM 0 HE3 LYS A 229 -5.164 -17.097 -0.804 1.00 22.04 H new ATOM 0 HZ1 LYS A 229 -4.195 -18.422 0.935 1.00 4.21 H new ATOM 0 HZ2 LYS A 229 -4.039 -16.773 1.307 1.00 4.21 H new ATOM 0 HZ3 LYS A 229 -5.210 -17.715 2.097 1.00 4.21 H new ATOM 914 N TRP A 230 -7.766 -10.945 -1.382 1.00 13.20 N ATOM 915 CA TRP A 230 -8.486 -10.384 -2.514 1.00 72.33 C ATOM 916 C TRP A 230 -7.706 -9.234 -3.149 1.00 31.00 C ATOM 917 O TRP A 230 -7.687 -9.134 -4.370 1.00 23.12 O ATOM 918 CB TRP A 230 -9.884 -9.927 -2.092 1.00 34.15 C ATOM 919 CG TRP A 230 -10.649 -9.251 -3.188 1.00 61.20 C ATOM 920 CD1 TRP A 230 -11.085 -9.844 -4.324 1.00 14.12 C ATOM 921 CD2 TRP A 230 -10.970 -7.834 -3.327 1.00 53.24 C ATOM 922 NE1 TRP A 230 -11.689 -8.904 -5.134 1.00 24.03 N ATOM 923 CE2 TRP A 230 -11.661 -7.651 -4.558 1.00 13.24 C ATOM 924 CE3 TRP A 230 -10.726 -6.682 -2.552 1.00 35.03 C ATOM 925 CZ2 TRP A 230 -12.127 -6.396 -4.969 1.00 2.33 C ATOM 926 CZ3 TRP A 230 -11.215 -5.423 -2.947 1.00 33.44 C ATOM 927 CH2 TRP A 230 -11.915 -5.274 -4.154 1.00 4.35 C ATOM 0 H TRP A 230 -8.156 -10.686 -0.476 1.00 13.20 H new ATOM 0 HA TRP A 230 -8.594 -11.167 -3.265 1.00 72.33 H new ATOM 0 HB2 TRP A 230 -10.450 -10.791 -1.744 1.00 34.15 H new ATOM 0 HB3 TRP A 230 -9.795 -9.244 -1.248 1.00 34.15 H new ATOM 0 HD1 TRP A 230 -10.977 -10.892 -4.560 1.00 14.12 H new ATOM 0 HE1 TRP A 230 -12.103 -9.110 -6.043 1.00 24.03 H new ATOM 0 HE3 TRP A 230 -10.154 -6.767 -1.640 1.00 35.03 H new ATOM 0 HZ2 TRP A 230 -12.647 -6.292 -5.910 1.00 2.33 H new ATOM 0 HZ3 TRP A 230 -11.050 -4.563 -2.315 1.00 33.44 H new ATOM 0 HH2 TRP A 230 -12.287 -4.305 -4.453 1.00 4.35 H new ATOM 938 N HIS A 231 -7.053 -8.373 -2.364 1.00 41.52 N ATOM 939 CA HIS A 231 -6.323 -7.222 -2.887 1.00 44.11 C ATOM 940 C HIS A 231 -5.288 -7.650 -3.931 1.00 62.42 C ATOM 941 O HIS A 231 -5.178 -6.998 -4.971 1.00 2.10 O ATOM 942 CB HIS A 231 -5.660 -6.446 -1.739 1.00 73.30 C ATOM 943 CG HIS A 231 -4.766 -5.311 -2.173 1.00 1.23 C ATOM 944 ND1 HIS A 231 -3.531 -5.010 -1.645 1.00 54.43 N ATOM 945 CD2 HIS A 231 -5.004 -4.409 -3.173 1.00 54.44 C ATOM 946 CE1 HIS A 231 -3.056 -3.936 -2.291 1.00 44.02 C ATOM 947 NE2 HIS A 231 -3.913 -3.536 -3.238 1.00 72.12 N ATOM 0 H HIS A 231 -7.017 -8.457 -1.348 1.00 41.52 H new ATOM 0 HA HIS A 231 -7.035 -6.563 -3.384 1.00 44.11 H new ATOM 0 HB2 HIS A 231 -6.440 -6.047 -1.091 1.00 73.30 H new ATOM 0 HB3 HIS A 231 -5.074 -7.143 -1.140 1.00 73.30 H new ATOM 0 HD1 HIS A 231 -3.060 -5.515 -0.894 1.00 54.43 H new ATOM 0 HD2 HIS A 231 -5.881 -4.376 -3.802 1.00 54.44 H new ATOM 0 HE1 HIS A 231 -2.111 -3.459 -2.077 1.00 44.02 H new ATOM 955 N LEU A 232 -4.572 -8.754 -3.670 1.00 43.21 N ATOM 956 CA LEU A 232 -3.623 -9.344 -4.619 1.00 54.14 C ATOM 957 C LEU A 232 -4.315 -9.692 -5.934 1.00 63.01 C ATOM 958 O LEU A 232 -3.821 -9.373 -7.015 1.00 33.14 O ATOM 959 CB LEU A 232 -2.967 -10.594 -4.004 1.00 63.34 C ATOM 960 CG LEU A 232 -1.974 -11.285 -4.967 1.00 62.14 C ATOM 961 CD1 LEU A 232 -0.841 -10.343 -5.383 1.00 23.25 C ATOM 962 CD2 LEU A 232 -1.364 -12.518 -4.293 1.00 64.32 C ATOM 0 H LEU A 232 -4.637 -9.264 -2.789 1.00 43.21 H new ATOM 0 HA LEU A 232 -2.846 -8.610 -4.832 1.00 54.14 H new ATOM 0 HB2 LEU A 232 -2.443 -10.312 -3.091 1.00 63.34 H new ATOM 0 HB3 LEU A 232 -3.744 -11.304 -3.720 1.00 63.34 H new ATOM 0 HG LEU A 232 -2.532 -11.575 -5.857 1.00 62.14 H new ATOM 0 HD11 LEU A 232 -0.164 -10.865 -6.059 1.00 23.25 H new ATOM 0 HD12 LEU A 232 -1.259 -9.472 -5.888 1.00 23.25 H new ATOM 0 HD13 LEU A 232 -0.292 -10.021 -4.498 1.00 23.25 H new ATOM 0 HD21 LEU A 232 -0.666 -12.999 -4.978 1.00 64.32 H new ATOM 0 HD22 LEU A 232 -0.835 -12.215 -3.389 1.00 64.32 H new ATOM 0 HD23 LEU A 232 -2.157 -13.219 -4.031 1.00 64.32 H new ATOM 974 N ILE A 233 -5.466 -10.354 -5.834 1.00 20.31 N ATOM 975 CA ILE A 233 -6.272 -10.740 -6.981 1.00 12.23 C ATOM 976 C ILE A 233 -6.760 -9.478 -7.716 1.00 33.40 C ATOM 977 O ILE A 233 -6.929 -9.520 -8.933 1.00 73.01 O ATOM 978 CB ILE A 233 -7.415 -11.683 -6.522 1.00 31.24 C ATOM 979 CG1 ILE A 233 -6.843 -12.946 -5.824 1.00 41.21 C ATOM 980 CG2 ILE A 233 -8.274 -12.107 -7.722 1.00 11.11 C ATOM 981 CD1 ILE A 233 -7.889 -13.772 -5.067 1.00 1.50 C ATOM 0 H ILE A 233 -5.867 -10.639 -4.940 1.00 20.31 H new ATOM 0 HA ILE A 233 -5.680 -11.305 -7.701 1.00 12.23 H new ATOM 0 HB ILE A 233 -8.034 -11.137 -5.810 1.00 31.24 H new ATOM 0 HG12 ILE A 233 -6.369 -13.579 -6.574 1.00 41.21 H new ATOM 0 HG13 ILE A 233 -6.063 -12.640 -5.127 1.00 41.21 H new ATOM 0 HG21 ILE A 233 -9.071 -12.768 -7.383 1.00 11.11 H new ATOM 0 HG22 ILE A 233 -8.709 -11.223 -8.188 1.00 11.11 H new ATOM 0 HG23 ILE A 233 -7.652 -12.631 -8.448 1.00 11.11 H new ATOM 0 HD11 ILE A 233 -7.408 -14.636 -4.608 1.00 1.50 H new ATOM 0 HD12 ILE A 233 -8.346 -13.157 -4.292 1.00 1.50 H new ATOM 0 HD13 ILE A 233 -8.657 -14.111 -5.762 1.00 1.50 H new ATOM 993 N LYS A 234 -6.997 -8.366 -7.003 1.00 35.12 N ATOM 994 CA LYS A 234 -7.597 -7.170 -7.570 1.00 65.43 C ATOM 995 C LYS A 234 -6.603 -6.386 -8.424 1.00 71.04 C ATOM 996 O LYS A 234 -6.722 -6.475 -9.637 1.00 11.24 O ATOM 997 CB LYS A 234 -8.313 -6.328 -6.498 1.00 41.01 C ATOM 998 CG LYS A 234 -9.499 -5.593 -7.153 1.00 40.11 C ATOM 999 CD LYS A 234 -9.741 -4.148 -6.719 1.00 52.01 C ATOM 1000 CE LYS A 234 -8.579 -3.316 -7.247 1.00 24.13 C ATOM 1001 NZ LYS A 234 -8.740 -1.864 -7.039 1.00 64.53 N1+ ATOM 0 H LYS A 234 -6.773 -8.281 -6.012 1.00 35.12 H new ATOM 0 HA LYS A 234 -8.381 -7.481 -8.260 1.00 65.43 H new ATOM 0 HB2 LYS A 234 -8.666 -6.968 -5.689 1.00 41.01 H new ATOM 0 HB3 LYS A 234 -7.621 -5.610 -6.058 1.00 41.01 H new ATOM 0 HG2 LYS A 234 -9.350 -5.603 -8.233 1.00 40.11 H new ATOM 0 HG3 LYS A 234 -10.405 -6.164 -6.952 1.00 40.11 H new ATOM 0 HD2 LYS A 234 -10.688 -3.781 -7.115 1.00 52.01 H new ATOM 0 HD3 LYS A 234 -9.802 -4.078 -5.633 1.00 52.01 H new ATOM 0 HE2 LYS A 234 -7.660 -3.643 -6.760 1.00 24.13 H new ATOM 0 HE3 LYS A 234 -8.461 -3.510 -8.313 1.00 24.13 H new ATOM 0 HZ1 LYS A 234 -8.106 -1.349 -7.682 1.00 64.53 H new ATOM 0 HZ2 LYS A 234 -9.725 -1.593 -7.233 1.00 64.53 H new ATOM 0 HZ3 LYS A 234 -8.503 -1.626 -6.055 1.00 64.53 H new ATOM 1015 N GLN A 235 -5.718 -5.564 -7.824 1.00 72.02 N ATOM 1016 CA GLN A 235 -4.748 -4.696 -8.524 1.00 11.35 C ATOM 1017 C GLN A 235 -5.453 -4.001 -9.704 1.00 33.24 C ATOM 1018 O GLN A 235 -5.252 -4.331 -10.867 1.00 30.21 O ATOM 1019 CB GLN A 235 -3.526 -5.555 -8.918 1.00 22.32 C ATOM 1020 CG GLN A 235 -2.242 -4.789 -9.305 1.00 50.13 C ATOM 1021 CD GLN A 235 -2.095 -4.354 -10.768 1.00 24.00 C ATOM 1022 OE1 GLN A 235 -2.504 -5.042 -11.693 1.00 23.03 O ATOM 1023 NE2 GLN A 235 -1.446 -3.223 -11.008 1.00 43.20 N ATOM 0 H GLN A 235 -5.656 -5.483 -6.809 1.00 72.02 H new ATOM 0 HA GLN A 235 -4.373 -3.893 -7.889 1.00 11.35 H new ATOM 0 HB2 GLN A 235 -3.291 -6.216 -8.084 1.00 22.32 H new ATOM 0 HB3 GLN A 235 -3.811 -6.189 -9.757 1.00 22.32 H new ATOM 0 HG2 GLN A 235 -2.180 -3.898 -8.681 1.00 50.13 H new ATOM 0 HG3 GLN A 235 -1.387 -5.415 -9.052 1.00 50.13 H new ATOM 0 HE21 GLN A 235 -1.108 -2.654 -10.232 1.00 43.20 H new ATOM 0 HE22 GLN A 235 -1.285 -2.921 -11.969 1.00 43.20 H new