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 Single : A 179 GLN : amide:sc= -0.208 K(o=-0.21,f=-5.5!) USER MOD Single : A 182 GLN : amide:sc= -0.0904 K(o=-0.09,f=-2.1!) USER MOD Single : A 184 THR OG1 : rot 180:sc=0.000796 USER MOD Single : A 214 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 217 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.306) USER MOD Single : A 218 CYS SG : rot 121:sc= 1.49 USER MOD Single : A 224 SER OG : rot 89:sc= 1.2 USER MOD Single : A 228 GLN : amide:sc= 0.935 K(o=0.93,f=-0.034) USER MOD Single : A 229 LYS NZ :NH3+ -165:sc=-0.00441 (180deg=-0.0778) USER MOD Single : A 231 HIS : no HD1:sc=-0.00298 X(o=-0.003,f=-0.31) USER MOD Single : A 234 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 235 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 177 24.745 5.403 -74.629 1.00 42.40 N ATOM 37 CA LEU A 177 23.568 5.379 -73.750 1.00 14.14 C ATOM 38 C LEU A 177 23.670 6.512 -72.707 1.00 25.25 C ATOM 39 O LEU A 177 24.425 7.470 -72.900 1.00 72.32 O ATOM 40 CB LEU A 177 23.384 3.955 -73.154 1.00 62.05 C ATOM 41 CG LEU A 177 21.972 3.336 -73.243 1.00 74.24 C ATOM 42 CD1 LEU A 177 20.903 4.122 -72.473 1.00 32.31 C ATOM 43 CD2 LEU A 177 21.529 3.149 -74.700 1.00 21.13 C ATOM 0 HA LEU A 177 22.656 5.581 -74.311 1.00 14.14 H new ATOM 0 HB2 LEU A 177 24.080 3.284 -73.657 1.00 62.05 H new ATOM 0 HB3 LEU A 177 23.675 3.987 -72.104 1.00 62.05 H new ATOM 0 HG LEU A 177 22.060 2.361 -72.763 1.00 74.24 H new ATOM 0 HD11 LEU A 177 19.938 3.627 -72.582 1.00 32.31 H new ATOM 0 HD12 LEU A 177 21.172 4.164 -71.418 1.00 32.31 H new ATOM 0 HD13 LEU A 177 20.838 5.134 -72.872 1.00 32.31 H new ATOM 0 HD21 LEU A 177 20.531 2.711 -74.724 1.00 21.13 H new ATOM 0 HD22 LEU A 177 21.513 4.116 -75.202 1.00 21.13 H new ATOM 0 HD23 LEU A 177 22.228 2.486 -75.211 1.00 21.13 H new ATOM 55 N ARG A 178 22.858 6.451 -71.648 1.00 24.30 N ATOM 56 CA ARG A 178 23.140 7.040 -70.340 1.00 3.45 C ATOM 57 C ARG A 178 22.404 6.214 -69.281 1.00 25.42 C ATOM 58 O ARG A 178 21.382 6.646 -68.758 1.00 34.30 O ATOM 59 CB ARG A 178 22.880 8.562 -70.286 1.00 73.44 C ATOM 60 CG ARG A 178 21.456 9.078 -70.568 1.00 23.23 C ATOM 61 CD ARG A 178 21.432 10.615 -70.523 1.00 61.32 C ATOM 62 NE ARG A 178 20.080 11.137 -70.239 1.00 43.12 N ATOM 63 CZ ARG A 178 19.608 12.361 -70.523 1.00 4.41 C ATOM 64 NH1 ARG A 178 20.344 13.231 -71.212 1.00 33.23 N1+ ATOM 65 NH2 ARG A 178 18.390 12.712 -70.111 1.00 63.23 N ATOM 0 H ARG A 178 21.957 5.974 -71.681 1.00 24.30 H new ATOM 0 HA ARG A 178 24.208 6.986 -70.127 1.00 3.45 H new ATOM 0 HB2 ARG A 178 23.168 8.912 -69.295 1.00 73.44 H new ATOM 0 HB3 ARG A 178 23.552 9.038 -71.000 1.00 73.44 H new ATOM 0 HG2 ARG A 178 21.122 8.730 -71.545 1.00 23.23 H new ATOM 0 HG3 ARG A 178 20.762 8.674 -69.831 1.00 23.23 H new ATOM 0 HD2 ARG A 178 22.125 10.967 -69.758 1.00 61.32 H new ATOM 0 HD3 ARG A 178 21.781 11.012 -71.476 1.00 61.32 H new ATOM 0 HE ARG A 178 19.434 10.497 -69.776 1.00 43.12 H new ATOM 0 HH11 ARG A 178 21.277 12.970 -71.530 1.00 33.23 H new ATOM 0 HH12 ARG A 178 19.974 14.158 -71.422 1.00 33.23 H new ATOM 0 HH21 ARG A 178 17.820 12.051 -69.582 1.00 63.23 H new ATOM 0 HH22 ARG A 178 18.027 13.641 -70.325 1.00 63.23 H new ATOM 79 N GLN A 179 22.898 4.998 -69.032 1.00 24.00 N ATOM 80 CA GLN A 179 22.416 4.002 -68.073 1.00 3.32 C ATOM 81 C GLN A 179 20.893 3.776 -68.122 1.00 35.51 C ATOM 82 O GLN A 179 20.448 2.872 -68.817 1.00 2.32 O ATOM 83 CB GLN A 179 22.941 4.305 -66.650 1.00 52.52 C ATOM 84 CG GLN A 179 24.476 4.245 -66.496 1.00 55.30 C ATOM 85 CD GLN A 179 25.179 5.599 -66.669 1.00 71.53 C ATOM 86 OE1 GLN A 179 24.985 6.304 -67.652 1.00 14.25 O ATOM 87 NE2 GLN A 179 26.019 5.994 -65.726 1.00 3.14 N ATOM 0 H GLN A 179 23.714 4.657 -69.540 1.00 24.00 H new ATOM 0 HA GLN A 179 22.836 3.044 -68.379 1.00 3.32 H new ATOM 0 HB2 GLN A 179 22.600 5.298 -66.357 1.00 52.52 H new ATOM 0 HB3 GLN A 179 22.493 3.595 -65.955 1.00 52.52 H new ATOM 0 HG2 GLN A 179 24.716 3.847 -65.510 1.00 55.30 H new ATOM 0 HG3 GLN A 179 24.876 3.544 -67.229 1.00 55.30 H new ATOM 0 HE21 GLN A 179 26.180 5.407 -64.908 1.00 3.14 H new ATOM 0 HE22 GLN A 179 26.505 6.886 -65.817 1.00 3.14 H new ATOM 96 N ARG A 180 20.099 4.589 -67.417 1.00 65.05 N ATOM 97 CA ARG A 180 18.671 4.400 -67.144 1.00 64.25 C ATOM 98 C ARG A 180 18.344 3.037 -66.528 1.00 43.03 C ATOM 99 O ARG A 180 17.472 2.322 -67.019 1.00 61.12 O ATOM 100 CB ARG A 180 17.778 4.669 -68.367 1.00 54.40 C ATOM 101 CG ARG A 180 17.892 6.057 -69.012 1.00 40.31 C ATOM 102 CD ARG A 180 16.527 6.550 -69.535 1.00 25.33 C ATOM 103 NE ARG A 180 15.801 5.539 -70.339 1.00 63.12 N ATOM 104 CZ ARG A 180 14.709 4.842 -69.975 1.00 4.44 C ATOM 105 NH1 ARG A 180 14.141 5.017 -68.781 1.00 33.41 N1+ ATOM 106 NH2 ARG A 180 14.179 3.959 -70.819 1.00 74.54 N ATOM 0 H ARG A 180 20.457 5.447 -66.997 1.00 65.05 H new ATOM 0 HA ARG A 180 18.439 5.158 -66.396 1.00 64.25 H new ATOM 0 HB2 ARG A 180 18.007 3.921 -69.126 1.00 54.40 H new ATOM 0 HB3 ARG A 180 16.740 4.516 -68.071 1.00 54.40 H new ATOM 0 HG2 ARG A 180 18.282 6.767 -68.283 1.00 40.31 H new ATOM 0 HG3 ARG A 180 18.606 6.020 -69.834 1.00 40.31 H new ATOM 0 HD2 ARG A 180 15.907 6.843 -68.688 1.00 25.33 H new ATOM 0 HD3 ARG A 180 16.680 7.443 -70.141 1.00 25.33 H new ATOM 0 HE ARG A 180 16.170 5.351 -71.271 1.00 63.12 H new ATOM 0 HH11 ARG A 180 14.534 5.690 -68.123 1.00 33.41 H new ATOM 0 HH12 ARG A 180 13.314 4.478 -68.526 1.00 33.41 H new ATOM 0 HH21 ARG A 180 14.601 3.814 -71.736 1.00 74.54 H new ATOM 0 HH22 ARG A 180 13.351 3.428 -70.548 1.00 74.54 H new ATOM 120 N LEU A 181 18.929 2.747 -65.366 1.00 42.44 N ATOM 121 CA LEU A 181 18.099 2.165 -64.313 1.00 73.23 C ATOM 122 C LEU A 181 17.045 3.208 -63.914 1.00 71.21 C ATOM 123 O LEU A 181 17.289 4.405 -64.090 1.00 74.14 O ATOM 124 CB LEU A 181 18.941 1.734 -63.095 1.00 33.22 C ATOM 125 CG LEU A 181 19.471 2.861 -62.173 1.00 33.35 C ATOM 126 CD1 LEU A 181 20.072 2.229 -60.916 1.00 5.21 C ATOM 127 CD2 LEU A 181 20.536 3.743 -62.846 1.00 70.12 C ATOM 0 H LEU A 181 19.912 2.894 -65.137 1.00 42.44 H new ATOM 0 HA LEU A 181 17.615 1.262 -64.686 1.00 73.23 H new ATOM 0 HB2 LEU A 181 18.339 1.056 -62.490 1.00 33.22 H new ATOM 0 HB3 LEU A 181 19.796 1.163 -63.459 1.00 33.22 H new ATOM 0 HG LEU A 181 18.626 3.506 -61.933 1.00 33.35 H new ATOM 0 HD11 LEU A 181 20.449 3.013 -60.259 1.00 5.21 H new ATOM 0 HD12 LEU A 181 19.305 1.656 -60.395 1.00 5.21 H new ATOM 0 HD13 LEU A 181 20.891 1.567 -61.198 1.00 5.21 H new ATOM 0 HD21 LEU A 181 20.866 4.512 -62.148 1.00 70.12 H new ATOM 0 HD22 LEU A 181 21.388 3.128 -63.136 1.00 70.12 H new ATOM 0 HD23 LEU A 181 20.111 4.215 -63.732 1.00 70.12 H new ATOM 139 N GLN A 182 15.917 2.760 -63.364 1.00 62.31 N ATOM 140 CA GLN A 182 14.937 3.514 -62.586 1.00 40.10 C ATOM 141 C GLN A 182 13.986 2.468 -61.969 1.00 63.11 C ATOM 142 O GLN A 182 14.173 1.275 -62.213 1.00 12.30 O ATOM 143 CB GLN A 182 14.177 4.517 -63.489 1.00 72.53 C ATOM 144 CG GLN A 182 13.524 5.705 -62.754 1.00 23.40 C ATOM 145 CD GLN A 182 14.503 6.780 -62.272 1.00 41.05 C ATOM 146 OE1 GLN A 182 15.687 6.551 -62.084 1.00 54.13 O ATOM 147 NE2 GLN A 182 14.026 7.995 -62.049 1.00 22.23 N ATOM 0 H GLN A 182 15.644 1.782 -63.459 1.00 62.31 H new ATOM 0 HA GLN A 182 15.412 4.110 -61.807 1.00 40.10 H new ATOM 0 HB2 GLN A 182 14.871 4.909 -64.232 1.00 72.53 H new ATOM 0 HB3 GLN A 182 13.401 3.976 -64.031 1.00 72.53 H new ATOM 0 HG2 GLN A 182 12.795 6.169 -63.419 1.00 23.40 H new ATOM 0 HG3 GLN A 182 12.973 5.324 -61.894 1.00 23.40 H new ATOM 0 HE21 GLN A 182 13.037 8.191 -62.205 1.00 22.23 H new ATOM 0 HE22 GLN A 182 14.647 8.735 -61.722 1.00 22.23 H new ATOM 156 N ASP A 183 12.976 2.901 -61.200 1.00 20.03 N ATOM 157 CA ASP A 183 11.855 2.121 -60.670 1.00 43.12 C ATOM 158 C ASP A 183 12.287 0.957 -59.781 1.00 32.23 C ATOM 159 O ASP A 183 11.536 0.057 -59.415 1.00 34.24 O ATOM 160 CB ASP A 183 10.891 1.785 -61.804 1.00 20.31 C ATOM 161 CG ASP A 183 9.548 1.257 -61.286 1.00 12.13 C ATOM 162 OD1 ASP A 183 9.064 1.830 -60.281 1.00 22.45 O ATOM 163 OD2 ASP A 183 8.986 0.366 -61.957 1.00 23.45 O1- ATOM 0 H ASP A 183 12.920 3.878 -60.913 1.00 20.03 H new ATOM 0 HA ASP A 183 11.292 2.730 -59.963 1.00 43.12 H new ATOM 0 HB2 ASP A 183 10.720 2.675 -62.409 1.00 20.31 H new ATOM 0 HB3 ASP A 183 11.346 1.039 -62.456 1.00 20.31 H new ATOM 168 N THR A 184 13.517 1.060 -59.289 1.00 51.30 N ATOM 169 CA THR A 184 14.120 0.174 -58.321 1.00 22.11 C ATOM 170 C THR A 184 13.437 0.259 -56.944 1.00 53.13 C ATOM 171 O THR A 184 13.934 -0.335 -55.990 1.00 71.31 O ATOM 172 CB THR A 184 15.619 0.532 -58.260 1.00 3.31 C ATOM 173 OG1 THR A 184 15.798 1.894 -57.909 1.00 25.41 O ATOM 174 CG2 THR A 184 16.320 0.358 -59.615 1.00 51.10 C ATOM 0 H THR A 184 14.148 1.808 -59.576 1.00 51.30 H new ATOM 0 HA THR A 184 13.992 -0.865 -58.625 1.00 22.11 H new ATOM 0 HB THR A 184 16.046 -0.144 -57.519 1.00 3.31 H new ATOM 0 HG1 THR A 184 16.756 2.100 -57.874 1.00 25.41 H new ATOM 0 HG21 THR A 184 17.373 0.623 -59.517 1.00 51.10 H new ATOM 0 HG22 THR A 184 16.236 -0.680 -59.938 1.00 51.10 H new ATOM 0 HG23 THR A 184 15.850 1.007 -60.354 1.00 51.10 H new ATOM 182 N VAL A 185 12.357 1.040 -56.809 1.00 43.51 N ATOM 183 CA VAL A 185 11.723 1.374 -55.534 1.00 73.04 C ATOM 184 C VAL A 185 10.218 1.046 -55.549 1.00 11.42 C ATOM 185 O VAL A 185 9.515 1.432 -54.620 1.00 54.52 O ATOM 186 CB VAL A 185 12.053 2.841 -55.131 1.00 23.54 C ATOM 187 CG1 VAL A 185 11.969 3.062 -53.608 1.00 72.43 C ATOM 188 CG2 VAL A 185 13.469 3.292 -55.550 1.00 23.12 C ATOM 0 H VAL A 185 11.890 1.467 -57.609 1.00 43.51 H new ATOM 0 HA VAL A 185 12.141 0.743 -54.750 1.00 73.04 H new ATOM 0 HB VAL A 185 11.301 3.427 -55.660 1.00 23.54 H new ATOM 0 HG11 VAL A 185 12.208 4.100 -53.377 1.00 72.43 H new ATOM 0 HG12 VAL A 185 10.960 2.836 -53.263 1.00 72.43 H new ATOM 0 HG13 VAL A 185 12.680 2.406 -53.105 1.00 72.43 H new ATOM 0 HG21 VAL A 185 13.630 4.324 -55.237 1.00 23.12 H new ATOM 0 HG22 VAL A 185 14.211 2.649 -55.076 1.00 23.12 H new ATOM 0 HG23 VAL A 185 13.568 3.222 -56.633 1.00 23.12 H new ATOM 198 N GLY A 186 9.726 0.328 -56.567 1.00 64.11 N ATOM 199 CA GLY A 186 8.324 -0.068 -56.698 1.00 14.24 C ATOM 200 C GLY A 186 7.871 -0.946 -55.527 1.00 62.45 C ATOM 201 O GLY A 186 7.307 -0.443 -54.553 1.00 21.23 O ATOM 0 H GLY A 186 10.308 0.000 -57.338 1.00 64.11 H new ATOM 0 HA2 GLY A 186 7.698 0.823 -56.749 1.00 14.24 H new ATOM 0 HA3 GLY A 186 8.185 -0.609 -57.634 1.00 14.24 H new ATOM 205 N LEU A 187 8.162 -2.254 -55.578 1.00 72.41 N ATOM 206 CA LEU A 187 7.731 -3.212 -54.549 1.00 12.03 C ATOM 207 C LEU A 187 6.200 -3.135 -54.349 1.00 61.21 C ATOM 208 O LEU A 187 5.477 -2.943 -55.333 1.00 12.43 O ATOM 209 CB LEU A 187 8.627 -3.114 -53.286 1.00 63.55 C ATOM 210 CG LEU A 187 9.790 -4.125 -53.281 1.00 32.34 C ATOM 211 CD1 LEU A 187 10.784 -3.904 -54.427 1.00 15.23 C ATOM 212 CD2 LEU A 187 10.548 -4.038 -51.951 1.00 11.21 C ATOM 0 H LEU A 187 8.702 -2.677 -56.333 1.00 72.41 H new ATOM 0 HA LEU A 187 7.892 -4.239 -54.876 1.00 12.03 H new ATOM 0 HB2 LEU A 187 9.032 -2.105 -53.215 1.00 63.55 H new ATOM 0 HB3 LEU A 187 8.012 -3.274 -52.400 1.00 63.55 H new ATOM 0 HG LEU A 187 9.344 -5.110 -53.415 1.00 32.34 H new ATOM 0 HD11 LEU A 187 11.579 -4.648 -54.368 1.00 15.23 H new ATOM 0 HD12 LEU A 187 10.266 -4.001 -55.381 1.00 15.23 H new ATOM 0 HD13 LEU A 187 11.214 -2.906 -54.348 1.00 15.23 H new ATOM 0 HD21 LEU A 187 11.369 -4.755 -51.953 1.00 11.21 H new ATOM 0 HD22 LEU A 187 10.946 -3.031 -51.824 1.00 11.21 H new ATOM 0 HD23 LEU A 187 9.869 -4.266 -51.130 1.00 11.21 H new ATOM 674 N MET A 214 -9.413 -0.595 -8.551 1.00 0.24 N ATOM 675 CA MET A 214 -9.492 -1.356 -7.305 1.00 32.05 C ATOM 676 C MET A 214 -10.409 -0.687 -6.267 1.00 23.33 C ATOM 677 O MET A 214 -10.090 -0.617 -5.078 1.00 53.34 O ATOM 678 CB MET A 214 -8.104 -1.740 -6.766 1.00 13.22 C ATOM 679 CG MET A 214 -7.206 -0.562 -6.381 1.00 41.51 C ATOM 680 SD MET A 214 -6.028 -0.009 -7.642 1.00 21.51 S ATOM 681 CE MET A 214 -5.571 1.536 -6.817 1.00 63.42 C ATOM 0 HA MET A 214 -9.976 -2.304 -7.538 1.00 32.05 H new ATOM 0 HB2 MET A 214 -8.235 -2.377 -5.891 1.00 13.22 H new ATOM 0 HB3 MET A 214 -7.591 -2.336 -7.521 1.00 13.22 H new ATOM 0 HG2 MET A 214 -7.843 0.281 -6.114 1.00 41.51 H new ATOM 0 HG3 MET A 214 -6.647 -0.835 -5.486 1.00 41.51 H new ATOM 0 HE1 MET A 214 -4.835 2.067 -7.421 1.00 63.42 H new ATOM 0 HE2 MET A 214 -6.457 2.159 -6.694 1.00 63.42 H new ATOM 0 HE3 MET A 214 -5.145 1.314 -5.839 1.00 63.42 H new ATOM 691 N LEU A 215 -11.559 -0.190 -6.717 1.00 34.21 N ATOM 692 CA LEU A 215 -12.527 0.498 -5.879 1.00 73.12 C ATOM 693 C LEU A 215 -13.847 -0.260 -5.928 1.00 63.53 C ATOM 694 O LEU A 215 -14.052 -1.101 -6.809 1.00 4.22 O ATOM 695 CB LEU A 215 -12.639 1.946 -6.366 1.00 11.32 C ATOM 696 CG LEU A 215 -13.133 2.934 -5.288 1.00 5.51 C ATOM 697 CD1 LEU A 215 -12.218 4.164 -5.292 1.00 20.01 C ATOM 698 CD2 LEU A 215 -14.577 3.387 -5.532 1.00 75.40 C ATOM 0 H LEU A 215 -11.846 -0.258 -7.694 1.00 34.21 H new ATOM 0 HA LEU A 215 -12.218 0.527 -4.834 1.00 73.12 H new ATOM 0 HB2 LEU A 215 -11.664 2.274 -6.725 1.00 11.32 H new ATOM 0 HB3 LEU A 215 -13.320 1.981 -7.216 1.00 11.32 H new ATOM 0 HG LEU A 215 -13.105 2.422 -4.326 1.00 5.51 H new ATOM 0 HD11 LEU A 215 -12.556 4.871 -4.534 1.00 20.01 H new ATOM 0 HD12 LEU A 215 -11.195 3.857 -5.072 1.00 20.01 H new ATOM 0 HD13 LEU A 215 -12.251 4.639 -6.272 1.00 20.01 H new ATOM 0 HD21 LEU A 215 -14.878 4.081 -4.747 1.00 75.40 H new ATOM 0 HD22 LEU A 215 -14.644 3.883 -6.500 1.00 75.40 H new ATOM 0 HD23 LEU A 215 -15.237 2.520 -5.522 1.00 75.40 H new ATOM 710 N GLU A 216 -14.752 0.050 -5.005 1.00 42.34 N ATOM 711 CA GLU A 216 -16.161 -0.338 -4.997 1.00 21.22 C ATOM 712 C GLU A 216 -16.405 -1.840 -4.794 1.00 61.20 C ATOM 713 O GLU A 216 -17.545 -2.291 -4.893 1.00 11.33 O ATOM 714 CB GLU A 216 -16.876 0.210 -6.257 1.00 25.21 C ATOM 715 CG GLU A 216 -18.137 1.011 -5.925 1.00 54.02 C ATOM 716 CD GLU A 216 -19.280 0.136 -5.409 1.00 1.13 C ATOM 717 OE1 GLU A 216 -19.946 -0.530 -6.235 1.00 13.22 O ATOM 718 OE2 GLU A 216 -19.501 0.135 -4.176 1.00 44.35 O1- ATOM 0 H GLU A 216 -14.507 0.614 -4.191 1.00 42.34 H new ATOM 0 HA GLU A 216 -16.603 0.124 -4.114 1.00 21.22 H new ATOM 0 HB2 GLU A 216 -16.185 0.843 -6.814 1.00 25.21 H new ATOM 0 HB3 GLU A 216 -17.141 -0.622 -6.909 1.00 25.21 H new ATOM 0 HG2 GLU A 216 -17.896 1.764 -5.175 1.00 54.02 H new ATOM 0 HG3 GLU A 216 -18.468 1.544 -6.817 1.00 54.02 H new ATOM 725 N LYS A 217 -15.373 -2.640 -4.518 1.00 71.23 N ATOM 726 CA LYS A 217 -15.505 -4.101 -4.493 1.00 24.12 C ATOM 727 C LYS A 217 -14.681 -4.738 -3.383 1.00 41.53 C ATOM 728 O LYS A 217 -14.074 -5.795 -3.562 1.00 65.12 O ATOM 729 CB LYS A 217 -15.233 -4.657 -5.900 1.00 63.53 C ATOM 730 CG LYS A 217 -15.942 -5.996 -6.107 1.00 33.31 C ATOM 731 CD LYS A 217 -15.936 -6.446 -7.577 1.00 21.23 C ATOM 732 CE LYS A 217 -17.129 -5.932 -8.393 1.00 11.23 C ATOM 733 NZ LYS A 217 -16.946 -4.583 -8.966 1.00 34.23 N1+ ATOM 0 H LYS A 217 -14.434 -2.301 -4.308 1.00 71.23 H new ATOM 0 HA LYS A 217 -16.528 -4.374 -4.236 1.00 24.12 H new ATOM 0 HB2 LYS A 217 -15.573 -3.942 -6.649 1.00 63.53 H new ATOM 0 HB3 LYS A 217 -14.160 -4.784 -6.044 1.00 63.53 H new ATOM 0 HG2 LYS A 217 -15.458 -6.758 -5.496 1.00 33.31 H new ATOM 0 HG3 LYS A 217 -16.972 -5.915 -5.760 1.00 33.31 H new ATOM 0 HD2 LYS A 217 -15.014 -6.104 -8.047 1.00 21.23 H new ATOM 0 HD3 LYS A 217 -15.927 -7.535 -7.613 1.00 21.23 H new ATOM 0 HE2 LYS A 217 -17.327 -6.633 -9.204 1.00 11.23 H new ATOM 0 HE3 LYS A 217 -18.013 -5.925 -7.755 1.00 11.23 H new ATOM 0 HZ1 LYS A 217 -17.646 -4.428 -9.720 1.00 34.23 H new ATOM 0 HZ2 LYS A 217 -17.076 -3.869 -8.221 1.00 34.23 H new ATOM 0 HZ3 LYS A 217 -15.988 -4.501 -9.361 1.00 34.23 H new ATOM 747 N CYS A 218 -14.681 -4.083 -2.229 1.00 72.34 N ATOM 748 CA CYS A 218 -13.867 -4.429 -1.078 1.00 52.25 C ATOM 749 C CYS A 218 -14.766 -4.447 0.170 1.00 53.24 C ATOM 750 O CYS A 218 -14.852 -3.433 0.865 1.00 3.44 O ATOM 751 CB CYS A 218 -12.706 -3.428 -1.022 1.00 41.44 C ATOM 752 SG CYS A 218 -11.400 -4.014 0.091 1.00 24.22 S ATOM 0 H CYS A 218 -15.271 -3.267 -2.066 1.00 72.34 H new ATOM 0 HA CYS A 218 -13.427 -5.424 -1.140 1.00 52.25 H new ATOM 0 HB2 CYS A 218 -12.298 -3.281 -2.022 1.00 41.44 H new ATOM 0 HB3 CYS A 218 -13.072 -2.459 -0.682 1.00 41.44 H new ATOM 0 HG CYS A 218 -10.289 -4.140 -0.572 1.00 24.22 H new ATOM 758 N PRO A 219 -15.528 -5.533 0.409 1.00 2.24 N ATOM 759 CA PRO A 219 -16.501 -5.589 1.495 1.00 23.03 C ATOM 760 C PRO A 219 -15.919 -6.006 2.858 1.00 53.55 C ATOM 761 O PRO A 219 -16.600 -5.821 3.867 1.00 51.44 O ATOM 762 CB PRO A 219 -17.536 -6.618 1.026 1.00 13.32 C ATOM 763 CG PRO A 219 -16.693 -7.611 0.229 1.00 34.20 C ATOM 764 CD PRO A 219 -15.667 -6.704 -0.452 1.00 63.34 C ATOM 0 HA PRO A 219 -16.908 -4.594 1.677 1.00 23.03 H new ATOM 0 HB2 PRO A 219 -18.038 -7.098 1.866 1.00 13.32 H new ATOM 0 HB3 PRO A 219 -18.311 -6.160 0.411 1.00 13.32 H new ATOM 0 HG2 PRO A 219 -16.217 -8.349 0.875 1.00 34.20 H new ATOM 0 HG3 PRO A 219 -17.292 -8.162 -0.496 1.00 34.20 H new ATOM 0 HD2 PRO A 219 -14.712 -7.216 -0.571 1.00 63.34 H new ATOM 0 HD3 PRO A 219 -16.001 -6.417 -1.449 1.00 63.34 H new ATOM 772 N PHE A 220 -14.732 -6.619 2.929 1.00 52.33 N ATOM 773 CA PHE A 220 -14.217 -7.138 4.186 1.00 13.33 C ATOM 774 C PHE A 220 -13.601 -5.997 5.006 1.00 31.11 C ATOM 775 O PHE A 220 -13.004 -5.078 4.438 1.00 61.21 O ATOM 776 CB PHE A 220 -13.213 -8.274 3.934 1.00 12.53 C ATOM 777 CG PHE A 220 -13.875 -9.553 3.456 1.00 53.04 C ATOM 778 CD1 PHE A 220 -14.417 -10.465 4.382 1.00 43.24 C ATOM 779 CD2 PHE A 220 -13.985 -9.815 2.079 1.00 11.32 C ATOM 780 CE1 PHE A 220 -15.065 -11.629 3.927 1.00 24.41 C ATOM 781 CE2 PHE A 220 -14.630 -10.977 1.622 1.00 35.04 C ATOM 782 CZ PHE A 220 -15.173 -11.884 2.548 1.00 24.35 C ATOM 0 H PHE A 220 -14.117 -6.764 2.129 1.00 52.33 H new ATOM 0 HA PHE A 220 -15.038 -7.562 4.765 1.00 13.33 H new ATOM 0 HB2 PHE A 220 -12.484 -7.949 3.192 1.00 12.53 H new ATOM 0 HB3 PHE A 220 -12.664 -8.477 4.853 1.00 12.53 H new ATOM 0 HD1 PHE A 220 -14.336 -10.271 5.441 1.00 43.24 H new ATOM 0 HD2 PHE A 220 -13.570 -9.117 1.366 1.00 11.32 H new ATOM 0 HE1 PHE A 220 -15.480 -12.328 4.638 1.00 24.41 H new ATOM 0 HE2 PHE A 220 -14.708 -11.172 0.563 1.00 35.04 H new ATOM 0 HZ PHE A 220 -15.673 -12.776 2.201 1.00 24.35 H new ATOM 792 N PRO A 221 -13.703 -6.057 6.345 1.00 52.42 N ATOM 793 CA PRO A 221 -13.102 -5.073 7.234 1.00 64.02 C ATOM 794 C PRO A 221 -11.571 -5.075 7.112 1.00 52.52 C ATOM 795 O PRO A 221 -10.960 -6.098 6.778 1.00 61.24 O ATOM 796 CB PRO A 221 -13.598 -5.431 8.641 1.00 3.32 C ATOM 797 CG PRO A 221 -14.014 -6.901 8.553 1.00 31.34 C ATOM 798 CD PRO A 221 -14.432 -7.064 7.094 1.00 13.23 C ATOM 0 HA PRO A 221 -13.394 -4.054 6.980 1.00 64.02 H new ATOM 0 HB2 PRO A 221 -12.814 -5.287 9.384 1.00 3.32 H new ATOM 0 HB3 PRO A 221 -14.437 -4.801 8.936 1.00 3.32 H new ATOM 0 HG2 PRO A 221 -13.191 -7.568 8.812 1.00 31.34 H new ATOM 0 HG3 PRO A 221 -14.835 -7.128 9.234 1.00 31.34 H new ATOM 0 HD2 PRO A 221 -14.196 -8.065 6.732 1.00 13.23 H new ATOM 0 HD3 PRO A 221 -15.508 -6.930 6.981 1.00 13.23 H new ATOM 806 N ALA A 222 -10.969 -3.921 7.416 1.00 15.10 N ATOM 807 CA ALA A 222 -9.565 -3.620 7.173 1.00 33.50 C ATOM 808 C ALA A 222 -8.635 -4.679 7.768 1.00 45.31 C ATOM 809 O ALA A 222 -8.814 -5.104 8.908 1.00 5.14 O ATOM 810 CB ALA A 222 -9.240 -2.226 7.726 1.00 54.51 C ATOM 0 H ALA A 222 -11.469 -3.147 7.853 1.00 15.10 H new ATOM 0 HA ALA A 222 -9.395 -3.631 6.096 1.00 33.50 H new ATOM 0 HB1 ALA A 222 -8.189 -1.999 7.545 1.00 54.51 H new ATOM 0 HB2 ALA A 222 -9.863 -1.483 7.228 1.00 54.51 H new ATOM 0 HB3 ALA A 222 -9.436 -2.205 8.798 1.00 54.51 H new ATOM 816 N GLY A 223 -7.625 -5.076 6.995 1.00 72.54 N ATOM 817 CA GLY A 223 -6.543 -5.959 7.409 1.00 54.34 C ATOM 818 C GLY A 223 -6.932 -7.435 7.475 1.00 13.20 C ATOM 819 O GLY A 223 -6.043 -8.276 7.612 1.00 13.51 O ATOM 0 H GLY A 223 -7.538 -4.777 6.024 1.00 72.54 H new ATOM 0 HA2 GLY A 223 -5.710 -5.845 6.716 1.00 54.34 H new ATOM 0 HA3 GLY A 223 -6.187 -5.644 8.390 1.00 54.34 H new ATOM 823 N SER A 224 -8.219 -7.776 7.358 1.00 12.10 N ATOM 824 CA SER A 224 -8.665 -9.162 7.414 1.00 32.34 C ATOM 825 C SER A 224 -7.977 -9.976 6.320 1.00 62.33 C ATOM 826 O SER A 224 -7.715 -9.455 5.236 1.00 52.54 O ATOM 827 CB SER A 224 -10.177 -9.239 7.234 1.00 2.20 C ATOM 828 OG SER A 224 -10.844 -8.417 8.163 1.00 61.34 O ATOM 0 H SER A 224 -8.972 -7.101 7.223 1.00 12.10 H new ATOM 0 HA SER A 224 -8.402 -9.573 8.389 1.00 32.34 H new ATOM 0 HB2 SER A 224 -10.441 -8.935 6.221 1.00 2.20 H new ATOM 0 HB3 SER A 224 -10.508 -10.271 7.354 1.00 2.20 H new ATOM 0 HG SER A 224 -10.942 -7.516 7.791 1.00 61.34 H new ATOM 834 N ASP A 225 -7.760 -11.270 6.559 1.00 61.25 N ATOM 835 CA ASP A 225 -7.054 -12.131 5.610 1.00 53.22 C ATOM 836 C ASP A 225 -7.723 -12.098 4.233 1.00 11.51 C ATOM 837 O ASP A 225 -7.068 -11.906 3.212 1.00 20.21 O ATOM 838 CB ASP A 225 -6.995 -13.564 6.141 1.00 65.42 C ATOM 839 CG ASP A 225 -6.004 -14.374 5.309 1.00 1.12 C ATOM 840 OD1 ASP A 225 -4.799 -14.343 5.635 1.00 40.32 O ATOM 841 OD2 ASP A 225 -6.396 -14.980 4.285 1.00 54.24 O1- ATOM 0 H ASP A 225 -8.065 -11.747 7.407 1.00 61.25 H new ATOM 0 HA ASP A 225 -6.037 -11.754 5.499 1.00 53.22 H new ATOM 0 HB2 ASP A 225 -6.692 -13.563 7.188 1.00 65.42 H new ATOM 0 HB3 ASP A 225 -7.983 -14.021 6.096 1.00 65.42 H new ATOM 846 N LEU A 226 -9.059 -12.178 4.210 1.00 65.13 N ATOM 847 CA LEU A 226 -9.845 -12.131 2.980 1.00 13.44 C ATOM 848 C LEU A 226 -9.708 -10.779 2.274 1.00 72.23 C ATOM 849 O LEU A 226 -9.739 -10.734 1.042 1.00 44.25 O ATOM 850 CB LEU A 226 -11.327 -12.419 3.254 1.00 21.33 C ATOM 851 CG LEU A 226 -11.560 -13.816 3.869 1.00 42.04 C ATOM 852 CD1 LEU A 226 -11.933 -13.701 5.351 1.00 2.14 C ATOM 853 CD2 LEU A 226 -12.648 -14.584 3.117 1.00 31.03 C ATOM 0 H LEU A 226 -9.625 -12.278 5.053 1.00 65.13 H new ATOM 0 HA LEU A 226 -9.449 -12.907 2.325 1.00 13.44 H new ATOM 0 HB2 LEU A 226 -11.722 -11.659 3.929 1.00 21.33 H new ATOM 0 HB3 LEU A 226 -11.887 -12.339 2.322 1.00 21.33 H new ATOM 0 HG LEU A 226 -10.626 -14.371 3.780 1.00 42.04 H new ATOM 0 HD11 LEU A 226 -12.093 -14.697 5.764 1.00 2.14 H new ATOM 0 HD12 LEU A 226 -11.125 -13.209 5.892 1.00 2.14 H new ATOM 0 HD13 LEU A 226 -12.847 -13.116 5.452 1.00 2.14 H new ATOM 0 HD21 LEU A 226 -12.786 -15.563 3.576 1.00 31.03 H new ATOM 0 HD22 LEU A 226 -13.584 -14.027 3.162 1.00 31.03 H new ATOM 0 HD23 LEU A 226 -12.351 -14.711 2.076 1.00 31.03 H new ATOM 865 N ALA A 227 -9.558 -9.684 3.024 1.00 33.13 N ATOM 866 CA ALA A 227 -9.350 -8.355 2.464 1.00 31.51 C ATOM 867 C ALA A 227 -7.969 -8.297 1.798 1.00 61.32 C ATOM 868 O ALA A 227 -7.825 -7.806 0.677 1.00 1.22 O ATOM 869 CB ALA A 227 -9.475 -7.278 3.548 1.00 20.11 C ATOM 0 H ALA A 227 -9.578 -9.700 4.044 1.00 33.13 H new ATOM 0 HA ALA A 227 -10.119 -8.160 1.716 1.00 31.51 H new ATOM 0 HB1 ALA A 227 -9.316 -6.295 3.104 1.00 20.11 H new ATOM 0 HB2 ALA A 227 -10.471 -7.320 3.989 1.00 20.11 H new ATOM 0 HB3 ALA A 227 -8.728 -7.452 4.322 1.00 20.11 H new ATOM 875 N GLN A 228 -6.939 -8.823 2.464 1.00 2.11 N ATOM 876 CA GLN A 228 -5.595 -8.913 1.900 1.00 62.54 C ATOM 877 C GLN A 228 -5.565 -9.839 0.675 1.00 60.13 C ATOM 878 O GLN A 228 -4.787 -9.620 -0.257 1.00 43.54 O ATOM 879 CB GLN A 228 -4.603 -9.391 2.967 1.00 74.33 C ATOM 880 CG GLN A 228 -4.459 -8.420 4.148 1.00 13.33 C ATOM 881 CD GLN A 228 -3.347 -8.890 5.082 1.00 64.54 C ATOM 882 OE1 GLN A 228 -2.197 -9.018 4.666 1.00 5.12 O ATOM 883 NE2 GLN A 228 -3.628 -9.098 6.359 1.00 5.01 N ATOM 0 H GLN A 228 -7.015 -9.198 3.409 1.00 2.11 H new ATOM 0 HA GLN A 228 -5.299 -7.918 1.568 1.00 62.54 H new ATOM 0 HB2 GLN A 228 -4.925 -10.362 3.343 1.00 74.33 H new ATOM 0 HB3 GLN A 228 -3.626 -9.536 2.505 1.00 74.33 H new ATOM 0 HG2 GLN A 228 -4.236 -7.418 3.780 1.00 13.33 H new ATOM 0 HG3 GLN A 228 -5.400 -8.357 4.694 1.00 13.33 H new ATOM 0 HE21 GLN A 228 -4.585 -8.989 6.695 1.00 5.01 H new ATOM 0 HE22 GLN A 228 -2.888 -9.367 7.007 1.00 5.01 H new ATOM 892 N LYS A 229 -6.411 -10.872 0.630 1.00 14.24 N ATOM 893 CA LYS A 229 -6.510 -11.769 -0.520 1.00 61.11 C ATOM 894 C LYS A 229 -7.110 -11.094 -1.752 1.00 50.14 C ATOM 895 O LYS A 229 -6.782 -11.515 -2.859 1.00 20.33 O ATOM 896 CB LYS A 229 -7.295 -13.031 -0.136 1.00 43.15 C ATOM 897 CG LYS A 229 -6.378 -14.028 0.582 1.00 65.30 C ATOM 898 CD LYS A 229 -7.079 -15.366 0.859 1.00 2.11 C ATOM 899 CE LYS A 229 -6.046 -16.495 0.842 1.00 22.04 C ATOM 900 NZ LYS A 229 -5.639 -16.849 -0.536 1.00 4.21 N1+ ATOM 0 H LYS A 229 -7.046 -11.108 1.392 1.00 14.24 H new ATOM 0 HA LYS A 229 -5.495 -12.052 -0.799 1.00 61.11 H new ATOM 0 HB2 LYS A 229 -8.132 -12.765 0.510 1.00 43.15 H new ATOM 0 HB3 LYS A 229 -7.716 -13.492 -1.029 1.00 43.15 H new ATOM 0 HG2 LYS A 229 -5.490 -14.204 -0.025 1.00 65.30 H new ATOM 0 HG3 LYS A 229 -6.040 -13.595 1.524 1.00 65.30 H new ATOM 0 HD2 LYS A 229 -7.581 -15.333 1.826 1.00 2.11 H new ATOM 0 HD3 LYS A 229 -7.847 -15.549 0.107 1.00 2.11 H new ATOM 0 HE2 LYS A 229 -5.168 -16.193 1.414 1.00 22.04 H new ATOM 0 HE3 LYS A 229 -6.461 -17.374 1.335 1.00 22.04 H new ATOM 0 HZ1 LYS A 229 -5.146 -17.765 -0.528 1.00 4.21 H new ATOM 0 HZ2 LYS A 229 -6.482 -16.915 -1.141 1.00 4.21 H new ATOM 0 HZ3 LYS A 229 -5.002 -16.117 -0.909 1.00 4.21 H new ATOM 914 N TRP A 230 -7.928 -10.049 -1.599 1.00 13.20 N ATOM 915 CA TRP A 230 -8.341 -9.189 -2.709 1.00 72.33 C ATOM 916 C TRP A 230 -7.162 -8.330 -3.174 1.00 31.00 C ATOM 917 O TRP A 230 -6.855 -8.303 -4.368 1.00 23.12 O ATOM 918 CB TRP A 230 -9.550 -8.352 -2.270 1.00 34.15 C ATOM 919 CG TRP A 230 -9.859 -7.085 -3.005 1.00 61.20 C ATOM 920 CD1 TRP A 230 -10.702 -6.942 -4.055 1.00 14.12 C ATOM 921 CD2 TRP A 230 -9.411 -5.741 -2.666 1.00 53.24 C ATOM 922 NE1 TRP A 230 -10.790 -5.604 -4.394 1.00 24.03 N ATOM 923 CE2 TRP A 230 -10.017 -4.824 -3.566 1.00 13.24 C ATOM 924 CE3 TRP A 230 -8.581 -5.201 -1.663 1.00 35.03 C ATOM 925 CZ2 TRP A 230 -9.800 -3.446 -3.476 1.00 2.33 C ATOM 926 CZ3 TRP A 230 -8.343 -3.816 -1.569 1.00 33.44 C ATOM 927 CH2 TRP A 230 -8.955 -2.934 -2.477 1.00 4.35 C ATOM 0 H TRP A 230 -8.323 -9.776 -0.699 1.00 13.20 H new ATOM 0 HA TRP A 230 -8.647 -9.789 -3.566 1.00 72.33 H new ATOM 0 HB2 TRP A 230 -10.431 -8.990 -2.329 1.00 34.15 H new ATOM 0 HB3 TRP A 230 -9.410 -8.098 -1.219 1.00 34.15 H new ATOM 0 HD1 TRP A 230 -11.224 -7.747 -4.550 1.00 14.12 H new ATOM 0 HE1 TRP A 230 -11.356 -5.242 -5.161 1.00 24.03 H new ATOM 0 HE3 TRP A 230 -8.116 -5.865 -0.949 1.00 35.03 H new ATOM 0 HZ2 TRP A 230 -10.281 -2.776 -4.173 1.00 2.33 H new ATOM 0 HZ3 TRP A 230 -7.690 -3.431 -0.799 1.00 33.44 H new ATOM 0 HH2 TRP A 230 -8.777 -1.871 -2.407 1.00 4.35 H new ATOM 938 N HIS A 231 -6.465 -7.671 -2.241 1.00 41.52 N ATOM 939 CA HIS A 231 -5.349 -6.773 -2.554 1.00 44.11 C ATOM 940 C HIS A 231 -4.214 -7.495 -3.285 1.00 62.42 C ATOM 941 O HIS A 231 -3.512 -6.883 -4.090 1.00 2.10 O ATOM 942 CB HIS A 231 -4.845 -6.121 -1.260 1.00 73.30 C ATOM 943 CG HIS A 231 -3.774 -5.086 -1.496 1.00 1.23 C ATOM 944 ND1 HIS A 231 -2.431 -5.328 -1.693 1.00 54.43 N ATOM 945 CD2 HIS A 231 -3.967 -3.736 -1.583 1.00 54.44 C ATOM 946 CE1 HIS A 231 -1.828 -4.159 -1.944 1.00 44.02 C ATOM 947 NE2 HIS A 231 -2.719 -3.154 -1.853 1.00 72.12 N ATOM 0 H HIS A 231 -6.661 -7.747 -1.243 1.00 41.52 H new ATOM 0 HA HIS A 231 -5.711 -6.001 -3.233 1.00 44.11 H new ATOM 0 HB2 HIS A 231 -5.685 -5.655 -0.744 1.00 73.30 H new ATOM 0 HB3 HIS A 231 -4.455 -6.895 -0.599 1.00 73.30 H new ATOM 0 HD2 HIS A 231 -4.905 -3.214 -1.466 1.00 54.44 H new ATOM 0 HE1 HIS A 231 -0.782 -4.040 -2.184 1.00 44.02 H new ATOM 0 HE2 HIS A 231 -2.524 -2.159 -1.960 1.00 72.12 H new ATOM 955 N LEU A 232 -4.058 -8.804 -3.059 1.00 43.21 N ATOM 956 CA LEU A 232 -3.184 -9.685 -3.831 1.00 54.14 C ATOM 957 C LEU A 232 -3.380 -9.453 -5.335 1.00 63.01 C ATOM 958 O LEU A 232 -2.414 -9.224 -6.062 1.00 33.14 O ATOM 959 CB LEU A 232 -3.506 -11.142 -3.458 1.00 63.34 C ATOM 960 CG LEU A 232 -2.551 -12.189 -4.057 1.00 62.14 C ATOM 961 CD1 LEU A 232 -1.181 -12.112 -3.389 1.00 23.25 C ATOM 962 CD2 LEU A 232 -3.132 -13.589 -3.840 1.00 64.32 C ATOM 0 H LEU A 232 -4.552 -9.291 -2.311 1.00 43.21 H new ATOM 0 HA LEU A 232 -2.141 -9.469 -3.597 1.00 54.14 H new ATOM 0 HB2 LEU A 232 -3.490 -11.236 -2.372 1.00 63.34 H new ATOM 0 HB3 LEU A 232 -4.521 -11.369 -3.783 1.00 63.34 H new ATOM 0 HG LEU A 232 -2.438 -11.987 -5.122 1.00 62.14 H new ATOM 0 HD11 LEU A 232 -0.520 -12.860 -3.827 1.00 23.25 H new ATOM 0 HD12 LEU A 232 -0.757 -11.120 -3.542 1.00 23.25 H new ATOM 0 HD13 LEU A 232 -1.286 -12.301 -2.321 1.00 23.25 H new ATOM 0 HD21 LEU A 232 -2.457 -14.333 -4.264 1.00 64.32 H new ATOM 0 HD22 LEU A 232 -3.250 -13.772 -2.772 1.00 64.32 H new ATOM 0 HD23 LEU A 232 -4.103 -13.660 -4.330 1.00 64.32 H new ATOM 974 N ILE A 233 -4.638 -9.485 -5.776 1.00 20.31 N ATOM 975 CA ILE A 233 -5.053 -9.369 -7.166 1.00 12.23 C ATOM 976 C ILE A 233 -4.971 -7.899 -7.605 1.00 33.40 C ATOM 977 O ILE A 233 -4.443 -7.604 -8.679 1.00 73.01 O ATOM 978 CB ILE A 233 -6.488 -9.935 -7.347 1.00 31.24 C ATOM 979 CG1 ILE A 233 -6.760 -11.244 -6.560 1.00 41.21 C ATOM 980 CG2 ILE A 233 -6.733 -10.166 -8.847 1.00 11.11 C ATOM 981 CD1 ILE A 233 -8.219 -11.715 -6.621 1.00 1.50 C ATOM 0 H ILE A 233 -5.428 -9.598 -5.141 1.00 20.31 H new ATOM 0 HA ILE A 233 -4.385 -9.954 -7.797 1.00 12.23 H new ATOM 0 HB ILE A 233 -7.178 -9.198 -6.935 1.00 31.24 H new ATOM 0 HG12 ILE A 233 -6.117 -12.032 -6.952 1.00 41.21 H new ATOM 0 HG13 ILE A 233 -6.480 -11.094 -5.517 1.00 41.21 H new ATOM 0 HG21 ILE A 233 -7.737 -10.564 -8.995 1.00 11.11 H new ATOM 0 HG22 ILE A 233 -6.635 -9.221 -9.381 1.00 11.11 H new ATOM 0 HG23 ILE A 233 -6.001 -10.877 -9.230 1.00 11.11 H new ATOM 0 HD11 ILE A 233 -8.329 -12.635 -6.047 1.00 1.50 H new ATOM 0 HD12 ILE A 233 -8.867 -10.946 -6.201 1.00 1.50 H new ATOM 0 HD13 ILE A 233 -8.499 -11.899 -7.658 1.00 1.50 H new ATOM 993 N LYS A 234 -5.475 -6.964 -6.787 1.00 35.12 N ATOM 994 CA LYS A 234 -5.598 -5.537 -7.107 1.00 65.43 C ATOM 995 C LYS A 234 -6.360 -5.301 -8.424 1.00 71.04 C ATOM 996 O LYS A 234 -7.024 -6.204 -8.943 1.00 11.24 O ATOM 997 CB LYS A 234 -4.200 -4.877 -7.072 1.00 41.01 C ATOM 998 CG LYS A 234 -4.240 -3.400 -6.633 1.00 40.11 C ATOM 999 CD LYS A 234 -3.348 -2.436 -7.432 1.00 52.01 C ATOM 1000 CE LYS A 234 -1.865 -2.821 -7.366 1.00 24.13 C ATOM 1001 NZ LYS A 234 -0.966 -1.689 -7.694 1.00 64.53 N1+ ATOM 0 H LYS A 234 -5.819 -7.189 -5.854 1.00 35.12 H new ATOM 0 HA LYS A 234 -6.209 -5.051 -6.346 1.00 65.43 H new ATOM 0 HB2 LYS A 234 -3.558 -5.435 -6.390 1.00 41.01 H new ATOM 0 HB3 LYS A 234 -3.748 -4.944 -8.062 1.00 41.01 H new ATOM 0 HG2 LYS A 234 -5.270 -3.050 -6.699 1.00 40.11 H new ATOM 0 HG3 LYS A 234 -3.951 -3.345 -5.583 1.00 40.11 H new ATOM 0 HD2 LYS A 234 -3.672 -2.424 -8.473 1.00 52.01 H new ATOM 0 HD3 LYS A 234 -3.475 -1.424 -7.047 1.00 52.01 H new ATOM 0 HE2 LYS A 234 -1.633 -3.186 -6.366 1.00 24.13 H new ATOM 0 HE3 LYS A 234 -1.676 -3.642 -8.057 1.00 24.13 H new ATOM 0 HZ1 LYS A 234 0.024 -2.003 -7.635 1.00 64.53 H new ATOM 0 HZ2 LYS A 234 -1.166 -1.355 -8.658 1.00 64.53 H new ATOM 0 HZ3 LYS A 234 -1.124 -0.913 -7.019 1.00 64.53 H new ATOM 1015 N GLN A 235 -6.319 -4.067 -8.937 1.00 72.02 N ATOM 1016 CA GLN A 235 -6.788 -3.663 -10.256 1.00 11.35 C ATOM 1017 C GLN A 235 -5.919 -4.429 -11.269 1.00 33.24 C ATOM 1018 O GLN A 235 -4.747 -4.066 -11.426 1.00 30.21 O ATOM 1019 CB GLN A 235 -6.585 -2.144 -10.415 1.00 22.32 C ATOM 1020 CG GLN A 235 -6.864 -1.595 -11.827 1.00 50.13 C ATOM 1021 CD GLN A 235 -5.702 -0.750 -12.354 1.00 24.00 C ATOM 1022 OE1 GLN A 235 -5.421 0.333 -11.849 1.00 23.03 O ATOM 1023 NE2 GLN A 235 -4.955 -1.227 -13.337 1.00 43.20 N ATOM 0 H GLN A 235 -5.935 -3.283 -8.409 1.00 72.02 H new ATOM 0 HA GLN A 235 -7.845 -3.882 -10.405 1.00 11.35 H new ATOM 0 HB2 GLN A 235 -7.234 -1.630 -9.707 1.00 22.32 H new ATOM 0 HB3 GLN A 235 -5.558 -1.899 -10.142 1.00 22.32 H new ATOM 0 HG2 GLN A 235 -7.047 -2.425 -12.509 1.00 50.13 H new ATOM 0 HG3 GLN A 235 -7.772 -0.992 -11.809 1.00 50.13 H new ATOM 0 HE21 GLN A 235 -5.183 -2.126 -13.761 1.00 43.20 H new ATOM 0 HE22 GLN A 235 -4.151 -0.695 -13.671 1.00 43.20 H new