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 Single : A 179 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 182 GLN : amide:sc= -0.459 X(o=-0.46,f=-0.045) USER MOD Single : A 184 THR OG1 : rot 180:sc= 0 USER MOD Single : A 214 MET CE :methyl -171:sc= 0 (180deg=-0.0988) USER MOD Single : A 217 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 218 CYS SG : rot -50:sc= 0.945 USER MOD Single : A 224 SER OG : rot 180:sc= 0 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 HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 234 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 235 GLN : amide:sc= -0.215 X(o=-0.21,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 177 -3.572 -2.572 27.353 1.00 42.40 N ATOM 37 CA LEU A 177 -3.343 -1.142 27.479 1.00 14.14 C ATOM 38 C LEU A 177 -4.722 -0.490 27.343 1.00 25.25 C ATOM 39 O LEU A 177 -5.389 -0.670 26.323 1.00 72.32 O ATOM 40 CB LEU A 177 -2.357 -0.679 26.385 1.00 62.05 C ATOM 41 CG LEU A 177 -1.585 0.629 26.654 1.00 74.24 C ATOM 42 CD1 LEU A 177 -2.488 1.833 26.939 1.00 32.31 C ATOM 43 CD2 LEU A 177 -0.572 0.461 27.795 1.00 21.13 C ATOM 0 HA LEU A 177 -2.891 -0.864 28.431 1.00 14.14 H new ATOM 0 HB2 LEU A 177 -1.630 -1.475 26.223 1.00 62.05 H new ATOM 0 HB3 LEU A 177 -2.913 -0.561 25.455 1.00 62.05 H new ATOM 0 HG LEU A 177 -1.056 0.840 25.725 1.00 74.24 H new ATOM 0 HD11 LEU A 177 -1.873 2.715 27.118 1.00 32.31 H new ATOM 0 HD12 LEU A 177 -3.137 2.012 26.082 1.00 32.31 H new ATOM 0 HD13 LEU A 177 -3.097 1.630 27.820 1.00 32.31 H new ATOM 0 HD21 LEU A 177 -0.047 1.402 27.957 1.00 21.13 H new ATOM 0 HD22 LEU A 177 -1.096 0.176 28.708 1.00 21.13 H new ATOM 0 HD23 LEU A 177 0.147 -0.315 27.532 1.00 21.13 H new ATOM 55 N ARG A 178 -5.159 0.234 28.382 1.00 24.30 N ATOM 56 CA ARG A 178 -6.506 0.805 28.526 1.00 3.45 C ATOM 57 C ARG A 178 -7.616 -0.253 28.399 1.00 25.42 C ATOM 58 O ARG A 178 -7.353 -1.457 28.311 1.00 34.30 O ATOM 59 CB ARG A 178 -6.683 2.016 27.577 1.00 73.44 C ATOM 60 CG ARG A 178 -5.934 3.267 28.063 1.00 23.23 C ATOM 61 CD ARG A 178 -6.427 4.507 27.310 1.00 61.32 C ATOM 62 NE ARG A 178 -5.648 5.710 27.656 1.00 43.12 N ATOM 63 CZ ARG A 178 -5.253 6.677 26.817 1.00 4.41 C ATOM 64 NH1 ARG A 178 -5.545 6.630 25.522 1.00 33.23 N1+ ATOM 65 NH2 ARG A 178 -4.554 7.694 27.302 1.00 63.23 N ATOM 0 H ARG A 178 -4.559 0.447 29.179 1.00 24.30 H new ATOM 0 HA ARG A 178 -6.609 1.182 29.543 1.00 3.45 H new ATOM 0 HB2 ARG A 178 -6.326 1.748 26.583 1.00 73.44 H new ATOM 0 HB3 ARG A 178 -7.744 2.247 27.484 1.00 73.44 H new ATOM 0 HG2 ARG A 178 -6.088 3.398 29.134 1.00 23.23 H new ATOM 0 HG3 ARG A 178 -4.862 3.141 27.908 1.00 23.23 H new ATOM 0 HD2 ARG A 178 -6.361 4.329 26.237 1.00 61.32 H new ATOM 0 HD3 ARG A 178 -7.479 4.677 27.541 1.00 61.32 H new ATOM 0 HE ARG A 178 -5.382 5.817 28.635 1.00 43.12 H new ATOM 0 HH11 ARG A 178 -6.080 5.846 25.148 1.00 33.23 H new ATOM 0 HH12 ARG A 178 -5.234 7.377 24.902 1.00 33.23 H new ATOM 0 HH21 ARG A 178 -4.327 7.729 28.296 1.00 63.23 H new ATOM 0 HH22 ARG A 178 -4.243 8.441 26.681 1.00 63.23 H new ATOM 79 N GLN A 179 -8.876 0.170 28.484 1.00 24.00 N ATOM 80 CA GLN A 179 -10.056 -0.682 28.433 1.00 3.32 C ATOM 81 C GLN A 179 -10.695 -0.473 27.065 1.00 35.51 C ATOM 82 O GLN A 179 -11.435 0.489 26.842 1.00 2.32 O ATOM 83 CB GLN A 179 -10.982 -0.367 29.621 1.00 52.52 C ATOM 84 CG GLN A 179 -10.406 -0.962 30.915 1.00 55.30 C ATOM 85 CD GLN A 179 -11.110 -0.464 32.174 1.00 71.53 C ATOM 86 OE1 GLN A 179 -12.330 -0.380 32.232 1.00 14.25 O ATOM 87 NE2 GLN A 179 -10.356 -0.158 33.215 1.00 3.14 N ATOM 0 H GLN A 179 -9.109 1.157 28.595 1.00 24.00 H new ATOM 0 HA GLN A 179 -9.815 -1.740 28.536 1.00 3.32 H new ATOM 0 HB2 GLN A 179 -11.095 0.712 29.727 1.00 52.52 H new ATOM 0 HB3 GLN A 179 -11.976 -0.775 29.435 1.00 52.52 H new ATOM 0 HG2 GLN A 179 -10.480 -2.049 30.871 1.00 55.30 H new ATOM 0 HG3 GLN A 179 -9.346 -0.717 30.979 1.00 55.30 H new ATOM 0 HE21 GLN A 179 -9.341 -0.234 33.149 1.00 3.14 H new ATOM 0 HE22 GLN A 179 -10.789 0.154 34.084 1.00 3.14 H new ATOM 96 N ARG A 180 -10.348 -1.344 26.116 1.00 65.05 N ATOM 97 CA ARG A 180 -10.845 -1.309 24.744 1.00 64.25 C ATOM 98 C ARG A 180 -11.651 -2.572 24.495 1.00 43.03 C ATOM 99 O ARG A 180 -11.187 -3.665 24.855 1.00 61.12 O ATOM 100 CB ARG A 180 -9.667 -1.216 23.763 1.00 54.40 C ATOM 101 CG ARG A 180 -9.010 0.171 23.709 1.00 40.31 C ATOM 102 CD ARG A 180 -7.731 0.158 22.849 1.00 25.33 C ATOM 103 NE ARG A 180 -7.928 -0.434 21.508 1.00 63.12 N ATOM 104 CZ ARG A 180 -8.768 -0.035 20.546 1.00 4.44 C ATOM 105 NH1 ARG A 180 -9.361 1.152 20.588 1.00 33.41 N1+ ATOM 106 NH2 ARG A 180 -9.007 -0.828 19.513 1.00 74.54 N ATOM 0 H ARG A 180 -9.698 -2.111 26.287 1.00 65.05 H new ATOM 0 HA ARG A 180 -11.479 -0.435 24.593 1.00 64.25 H new ATOM 0 HB2 ARG A 180 -8.914 -1.953 24.043 1.00 54.40 H new ATOM 0 HB3 ARG A 180 -10.016 -1.481 22.765 1.00 54.40 H new ATOM 0 HG2 ARG A 180 -9.717 0.894 23.301 1.00 40.31 H new ATOM 0 HG3 ARG A 180 -8.767 0.499 24.720 1.00 40.31 H new ATOM 0 HD2 ARG A 180 -7.368 1.180 22.737 1.00 25.33 H new ATOM 0 HD3 ARG A 180 -6.956 -0.400 23.374 1.00 25.33 H new ATOM 0 HE ARG A 180 -7.352 -1.247 21.290 1.00 63.12 H new ATOM 0 HH11 ARG A 180 -9.180 1.785 21.367 1.00 33.41 H new ATOM 0 HH12 ARG A 180 -9.997 1.431 19.841 1.00 33.41 H new ATOM 0 HH21 ARG A 180 -8.552 -1.739 19.453 1.00 74.54 H new ATOM 0 HH22 ARG A 180 -9.647 -0.528 18.777 1.00 74.54 H new ATOM 120 N LEU A 181 -12.812 -2.437 23.857 1.00 42.44 N ATOM 121 CA LEU A 181 -13.640 -3.544 23.407 1.00 73.23 C ATOM 122 C LEU A 181 -14.270 -3.213 22.056 1.00 71.21 C ATOM 123 O LEU A 181 -14.389 -2.039 21.684 1.00 74.14 O ATOM 124 CB LEU A 181 -14.664 -3.948 24.496 1.00 33.22 C ATOM 125 CG LEU A 181 -15.922 -3.091 24.772 1.00 33.35 C ATOM 126 CD1 LEU A 181 -15.613 -1.611 25.020 1.00 5.21 C ATOM 127 CD2 LEU A 181 -17.017 -3.238 23.705 1.00 70.12 C ATOM 0 H LEU A 181 -13.211 -1.525 23.634 1.00 42.44 H new ATOM 0 HA LEU A 181 -13.020 -4.426 23.249 1.00 73.23 H new ATOM 0 HB2 LEU A 181 -15.011 -4.952 24.250 1.00 33.22 H new ATOM 0 HB3 LEU A 181 -14.117 -4.021 25.436 1.00 33.22 H new ATOM 0 HG LEU A 181 -16.316 -3.504 25.701 1.00 33.35 H new ATOM 0 HD11 LEU A 181 -16.542 -1.072 25.206 1.00 5.21 H new ATOM 0 HD12 LEU A 181 -14.958 -1.516 25.886 1.00 5.21 H new ATOM 0 HD13 LEU A 181 -15.119 -1.191 24.144 1.00 5.21 H new ATOM 0 HD21 LEU A 181 -17.867 -2.608 23.967 1.00 70.12 H new ATOM 0 HD22 LEU A 181 -16.624 -2.933 22.735 1.00 70.12 H new ATOM 0 HD23 LEU A 181 -17.339 -4.278 23.655 1.00 70.12 H new ATOM 139 N GLN A 182 -14.666 -4.239 21.307 1.00 62.31 N ATOM 140 CA GLN A 182 -15.426 -4.128 20.072 1.00 40.10 C ATOM 141 C GLN A 182 -16.157 -5.451 19.867 1.00 63.11 C ATOM 142 O GLN A 182 -15.738 -6.322 19.099 1.00 12.30 O ATOM 143 CB GLN A 182 -14.523 -3.743 18.890 1.00 72.53 C ATOM 144 CG GLN A 182 -15.337 -3.393 17.626 1.00 23.40 C ATOM 145 CD GLN A 182 -15.281 -4.403 16.477 1.00 41.05 C ATOM 146 OE1 GLN A 182 -16.269 -4.561 15.760 1.00 54.13 O ATOM 147 NE2 GLN A 182 -14.146 -5.044 16.240 1.00 22.23 N ATOM 0 H GLN A 182 -14.457 -5.206 21.556 1.00 62.31 H new ATOM 0 HA GLN A 182 -16.159 -3.323 20.135 1.00 40.10 H new ATOM 0 HB2 GLN A 182 -13.905 -2.890 19.170 1.00 72.53 H new ATOM 0 HB3 GLN A 182 -13.846 -4.568 18.668 1.00 72.53 H new ATOM 0 HG2 GLN A 182 -16.380 -3.264 17.916 1.00 23.40 H new ATOM 0 HG3 GLN A 182 -14.989 -2.430 17.252 1.00 23.40 H new ATOM 0 HE21 GLN A 182 -13.341 -4.897 16.848 1.00 22.23 H new ATOM 0 HE22 GLN A 182 -14.078 -5.685 15.449 1.00 22.23 H new ATOM 156 N ASP A 183 -17.254 -5.587 20.598 1.00 20.03 N ATOM 157 CA ASP A 183 -18.066 -6.792 20.719 1.00 43.12 C ATOM 158 C ASP A 183 -19.543 -6.426 20.669 1.00 32.23 C ATOM 159 O ASP A 183 -20.414 -7.255 20.902 1.00 34.24 O ATOM 160 CB ASP A 183 -17.657 -7.509 22.013 1.00 20.31 C ATOM 161 CG ASP A 183 -18.294 -8.886 22.151 1.00 12.13 C ATOM 162 OD1 ASP A 183 -17.765 -9.845 21.540 1.00 22.45 O ATOM 163 OD2 ASP A 183 -19.269 -9.017 22.918 1.00 23.45 O1- ATOM 0 H ASP A 183 -17.623 -4.816 21.155 1.00 20.03 H new ATOM 0 HA ASP A 183 -17.898 -7.477 19.888 1.00 43.12 H new ATOM 0 HB2 ASP A 183 -16.572 -7.611 22.039 1.00 20.31 H new ATOM 0 HB3 ASP A 183 -17.940 -6.895 22.868 1.00 20.31 H new ATOM 168 N THR A 184 -19.834 -5.161 20.356 1.00 51.30 N ATOM 169 CA THR A 184 -21.158 -4.595 20.488 1.00 22.11 C ATOM 170 C THR A 184 -22.139 -5.212 19.482 1.00 53.13 C ATOM 171 O THR A 184 -23.357 -5.146 19.653 1.00 71.31 O ATOM 172 CB THR A 184 -21.051 -3.060 20.327 1.00 3.31 C ATOM 173 OG1 THR A 184 -20.778 -2.727 18.978 1.00 25.41 O ATOM 174 CG2 THR A 184 -19.911 -2.419 21.139 1.00 51.10 C ATOM 0 H THR A 184 -19.141 -4.502 20.001 1.00 51.30 H new ATOM 0 HA THR A 184 -21.559 -4.825 21.475 1.00 22.11 H new ATOM 0 HB THR A 184 -22.009 -2.682 20.683 1.00 3.31 H new ATOM 0 HG1 THR A 184 -20.714 -1.753 18.888 1.00 25.41 H new ATOM 0 HG21 THR A 184 -19.905 -1.342 20.970 1.00 51.10 H new ATOM 0 HG22 THR A 184 -20.062 -2.619 22.200 1.00 51.10 H new ATOM 0 HG23 THR A 184 -18.957 -2.841 20.823 1.00 51.10 H new ATOM 182 N VAL A 185 -21.577 -5.796 18.427 1.00 43.51 N ATOM 183 CA VAL A 185 -22.171 -6.014 17.116 1.00 73.04 C ATOM 184 C VAL A 185 -23.034 -7.278 17.028 1.00 11.42 C ATOM 185 O VAL A 185 -23.508 -7.619 15.941 1.00 54.52 O ATOM 186 CB VAL A 185 -21.024 -6.000 16.079 1.00 23.54 C ATOM 187 CG1 VAL A 185 -20.263 -4.663 16.113 1.00 72.43 C ATOM 188 CG2 VAL A 185 -20.002 -7.132 16.288 1.00 23.12 C ATOM 0 H VAL A 185 -20.623 -6.155 18.472 1.00 43.51 H new ATOM 0 HA VAL A 185 -22.879 -5.211 16.908 1.00 73.04 H new ATOM 0 HB VAL A 185 -21.509 -6.145 15.114 1.00 23.54 H new ATOM 0 HG11 VAL A 185 -19.462 -4.681 15.374 1.00 72.43 H new ATOM 0 HG12 VAL A 185 -20.949 -3.848 15.884 1.00 72.43 H new ATOM 0 HG13 VAL A 185 -19.838 -4.512 17.105 1.00 72.43 H new ATOM 0 HG21 VAL A 185 -19.224 -7.065 15.527 1.00 23.12 H new ATOM 0 HG22 VAL A 185 -19.552 -7.038 17.276 1.00 23.12 H new ATOM 0 HG23 VAL A 185 -20.505 -8.096 16.208 1.00 23.12 H new ATOM 198 N GLY A 186 -23.215 -7.976 18.149 1.00 64.11 N ATOM 199 CA GLY A 186 -24.000 -9.192 18.242 1.00 14.24 C ATOM 200 C GLY A 186 -25.416 -8.959 17.728 1.00 62.45 C ATOM 201 O GLY A 186 -26.032 -7.924 17.989 1.00 21.23 O ATOM 0 H GLY A 186 -22.804 -7.697 19.040 1.00 64.11 H new ATOM 0 HA2 GLY A 186 -23.523 -9.984 17.664 1.00 14.24 H new ATOM 0 HA3 GLY A 186 -24.035 -9.530 19.278 1.00 14.24 H new ATOM 205 N LEU A 187 -25.930 -9.925 16.970 1.00 72.41 N ATOM 206 CA LEU A 187 -27.211 -9.790 16.291 1.00 12.03 C ATOM 207 C LEU A 187 -28.381 -9.994 17.246 1.00 61.21 C ATOM 208 O LEU A 187 -28.261 -10.649 18.287 1.00 12.43 O ATOM 209 CB LEU A 187 -27.262 -10.732 15.076 1.00 63.55 C ATOM 210 CG LEU A 187 -27.348 -12.234 15.424 1.00 32.34 C ATOM 211 CD1 LEU A 187 -28.797 -12.729 15.477 1.00 15.23 C ATOM 212 CD2 LEU A 187 -26.603 -13.040 14.362 1.00 11.21 C ATOM 0 H LEU A 187 -25.469 -10.821 16.811 1.00 72.41 H new ATOM 0 HA LEU A 187 -27.307 -8.769 15.922 1.00 12.03 H new ATOM 0 HB2 LEU A 187 -28.123 -10.466 14.463 1.00 63.55 H new ATOM 0 HB3 LEU A 187 -26.374 -10.565 14.467 1.00 63.55 H new ATOM 0 HG LEU A 187 -26.901 -12.369 16.409 1.00 32.34 H new ATOM 0 HD11 LEU A 187 -28.810 -13.790 15.725 1.00 15.23 H new ATOM 0 HD12 LEU A 187 -29.344 -12.172 16.237 1.00 15.23 H new ATOM 0 HD13 LEU A 187 -29.269 -12.577 14.506 1.00 15.23 H new ATOM 0 HD21 LEU A 187 -26.661 -14.101 14.604 1.00 11.21 H new ATOM 0 HD22 LEU A 187 -27.057 -12.864 13.387 1.00 11.21 H new ATOM 0 HD23 LEU A 187 -25.558 -12.730 14.337 1.00 11.21 H new ATOM 674 N MET A 214 -11.412 -2.860 -12.112 1.00 0.24 N ATOM 675 CA MET A 214 -11.918 -1.656 -11.443 1.00 32.05 C ATOM 676 C MET A 214 -13.328 -1.817 -10.849 1.00 23.33 C ATOM 677 O MET A 214 -14.190 -0.944 -10.991 1.00 53.34 O ATOM 678 CB MET A 214 -11.715 -0.397 -12.309 1.00 13.22 C ATOM 679 CG MET A 214 -12.489 -0.385 -13.635 1.00 41.51 C ATOM 680 SD MET A 214 -12.202 1.094 -14.640 1.00 21.51 S ATOM 681 CE MET A 214 -13.111 2.329 -13.668 1.00 63.42 C ATOM 0 HA MET A 214 -11.301 -1.504 -10.557 1.00 32.05 H new ATOM 0 HB2 MET A 214 -12.009 0.476 -11.727 1.00 13.22 H new ATOM 0 HB3 MET A 214 -10.652 -0.292 -12.526 1.00 13.22 H new ATOM 0 HG2 MET A 214 -12.211 -1.265 -14.214 1.00 41.51 H new ATOM 0 HG3 MET A 214 -13.555 -0.467 -13.423 1.00 41.51 H new ATOM 0 HE1 MET A 214 -13.170 3.262 -14.229 1.00 63.42 H new ATOM 0 HE2 MET A 214 -14.117 1.963 -13.465 1.00 63.42 H new ATOM 0 HE3 MET A 214 -12.592 2.505 -12.726 1.00 63.42 H new ATOM 691 N LEU A 215 -13.546 -2.931 -10.143 1.00 34.21 N ATOM 692 CA LEU A 215 -14.663 -3.073 -9.218 1.00 73.12 C ATOM 693 C LEU A 215 -14.634 -1.977 -8.148 1.00 63.53 C ATOM 694 O LEU A 215 -13.652 -1.240 -8.021 1.00 4.22 O ATOM 695 CB LEU A 215 -14.659 -4.480 -8.593 1.00 11.32 C ATOM 696 CG LEU A 215 -13.789 -4.719 -7.335 1.00 5.51 C ATOM 697 CD1 LEU A 215 -13.623 -6.230 -7.135 1.00 20.01 C ATOM 698 CD2 LEU A 215 -12.402 -4.073 -7.279 1.00 75.40 C ATOM 0 H LEU A 215 -12.950 -3.757 -10.200 1.00 34.21 H new ATOM 0 HA LEU A 215 -15.594 -2.954 -9.773 1.00 73.12 H new ATOM 0 HB2 LEU A 215 -15.688 -4.735 -8.339 1.00 11.32 H new ATOM 0 HB3 LEU A 215 -14.336 -5.184 -9.360 1.00 11.32 H new ATOM 0 HG LEU A 215 -14.344 -4.217 -6.543 1.00 5.51 H new ATOM 0 HD11 LEU A 215 -13.012 -6.415 -6.252 1.00 20.01 H new ATOM 0 HD12 LEU A 215 -14.603 -6.689 -7.001 1.00 20.01 H new ATOM 0 HD13 LEU A 215 -13.137 -6.662 -8.010 1.00 20.01 H new ATOM 0 HD21 LEU A 215 -11.917 -4.333 -6.338 1.00 75.40 H new ATOM 0 HD22 LEU A 215 -11.798 -4.436 -8.111 1.00 75.40 H new ATOM 0 HD23 LEU A 215 -12.502 -2.990 -7.349 1.00 75.40 H new ATOM 710 N GLU A 216 -15.670 -1.936 -7.315 1.00 42.34 N ATOM 711 CA GLU A 216 -15.700 -1.150 -6.097 1.00 21.22 C ATOM 712 C GLU A 216 -16.561 -1.957 -5.114 1.00 61.20 C ATOM 713 O GLU A 216 -17.788 -1.831 -5.088 1.00 11.33 O ATOM 714 CB GLU A 216 -16.273 0.268 -6.363 1.00 25.21 C ATOM 715 CG GLU A 216 -15.382 1.144 -7.271 1.00 54.02 C ATOM 716 CD GLU A 216 -15.760 2.630 -7.275 1.00 1.13 C ATOM 717 OE1 GLU A 216 -15.626 3.294 -6.216 1.00 13.22 O ATOM 718 OE2 GLU A 216 -16.148 3.152 -8.348 1.00 44.35 O1- ATOM 0 H GLU A 216 -16.529 -2.462 -7.477 1.00 42.34 H new ATOM 0 HA GLU A 216 -14.703 -0.981 -5.690 1.00 21.22 H new ATOM 0 HB2 GLU A 216 -17.257 0.171 -6.821 1.00 25.21 H new ATOM 0 HB3 GLU A 216 -16.414 0.777 -5.409 1.00 25.21 H new ATOM 0 HG2 GLU A 216 -14.345 1.045 -6.949 1.00 54.02 H new ATOM 0 HG3 GLU A 216 -15.437 0.764 -8.291 1.00 54.02 H new ATOM 725 N LYS A 217 -15.944 -2.872 -4.364 1.00 71.23 N ATOM 726 CA LYS A 217 -16.576 -3.674 -3.322 1.00 24.12 C ATOM 727 C LYS A 217 -15.551 -3.993 -2.245 1.00 41.53 C ATOM 728 O LYS A 217 -14.530 -4.619 -2.534 1.00 65.12 O ATOM 729 CB LYS A 217 -17.238 -4.922 -3.928 1.00 63.53 C ATOM 730 CG LYS A 217 -16.302 -5.918 -4.630 1.00 33.31 C ATOM 731 CD LYS A 217 -17.048 -6.992 -5.428 1.00 21.23 C ATOM 732 CE LYS A 217 -17.350 -8.228 -4.577 1.00 11.23 C ATOM 733 NZ LYS A 217 -18.289 -9.134 -5.263 1.00 34.23 N1+ ATOM 0 H LYS A 217 -14.951 -3.081 -4.472 1.00 71.23 H new ATOM 0 HA LYS A 217 -17.380 -3.113 -2.846 1.00 24.12 H new ATOM 0 HB2 LYS A 217 -17.764 -5.450 -3.133 1.00 63.53 H new ATOM 0 HB3 LYS A 217 -17.990 -4.595 -4.646 1.00 63.53 H new ATOM 0 HG2 LYS A 217 -15.639 -5.372 -5.301 1.00 33.31 H new ATOM 0 HG3 LYS A 217 -15.672 -6.402 -3.884 1.00 33.31 H new ATOM 0 HD2 LYS A 217 -17.981 -6.578 -5.811 1.00 21.23 H new ATOM 0 HD3 LYS A 217 -16.451 -7.283 -6.292 1.00 21.23 H new ATOM 0 HE2 LYS A 217 -16.423 -8.758 -4.360 1.00 11.23 H new ATOM 0 HE3 LYS A 217 -17.772 -7.919 -3.621 1.00 11.23 H new ATOM 0 HZ1 LYS A 217 -18.474 -9.962 -4.662 1.00 34.23 H new ATOM 0 HZ2 LYS A 217 -19.182 -8.634 -5.448 1.00 34.23 H new ATOM 0 HZ3 LYS A 217 -17.874 -9.446 -6.164 1.00 34.23 H new ATOM 747 N CYS A 218 -15.826 -3.590 -1.005 1.00 72.34 N ATOM 748 CA CYS A 218 -15.031 -3.956 0.156 1.00 52.25 C ATOM 749 C CYS A 218 -15.982 -4.443 1.265 1.00 53.24 C ATOM 750 O CYS A 218 -16.223 -3.730 2.243 1.00 3.44 O ATOM 751 CB CYS A 218 -14.160 -2.753 0.535 1.00 41.44 C ATOM 752 SG CYS A 218 -12.872 -3.255 1.705 1.00 24.22 S ATOM 0 H CYS A 218 -16.620 -2.991 -0.780 1.00 72.34 H new ATOM 0 HA CYS A 218 -14.347 -4.782 -0.038 1.00 52.25 H new ATOM 0 HB2 CYS A 218 -13.703 -2.329 -0.360 1.00 41.44 H new ATOM 0 HB3 CYS A 218 -14.779 -1.972 0.977 1.00 41.44 H new ATOM 0 HG CYS A 218 -13.411 -3.915 2.687 1.00 24.22 H new ATOM 758 N PRO A 219 -16.603 -5.627 1.110 1.00 2.24 N ATOM 759 CA PRO A 219 -17.464 -6.196 2.140 1.00 23.03 C ATOM 760 C PRO A 219 -16.642 -6.671 3.344 1.00 53.55 C ATOM 761 O PRO A 219 -17.128 -6.627 4.473 1.00 51.44 O ATOM 762 CB PRO A 219 -18.212 -7.342 1.458 1.00 13.32 C ATOM 763 CG PRO A 219 -17.268 -7.780 0.340 1.00 34.20 C ATOM 764 CD PRO A 219 -16.605 -6.471 -0.078 1.00 63.34 C ATOM 0 HA PRO A 219 -18.163 -5.463 2.543 1.00 23.03 H new ATOM 0 HB2 PRO A 219 -18.414 -8.157 2.153 1.00 13.32 H new ATOM 0 HB3 PRO A 219 -19.174 -7.013 1.064 1.00 13.32 H new ATOM 0 HG2 PRO A 219 -16.537 -8.509 0.690 1.00 34.20 H new ATOM 0 HG3 PRO A 219 -17.808 -8.242 -0.487 1.00 34.20 H new ATOM 0 HD2 PRO A 219 -15.590 -6.644 -0.436 1.00 63.34 H new ATOM 0 HD3 PRO A 219 -17.154 -5.998 -0.892 1.00 63.34 H new ATOM 772 N PHE A 220 -15.383 -7.060 3.136 1.00 52.33 N ATOM 773 CA PHE A 220 -14.393 -7.248 4.184 1.00 13.33 C ATOM 774 C PHE A 220 -14.027 -5.890 4.794 1.00 31.11 C ATOM 775 O PHE A 220 -14.130 -4.869 4.113 1.00 61.21 O ATOM 776 CB PHE A 220 -13.131 -7.955 3.661 1.00 12.53 C ATOM 777 CG PHE A 220 -12.910 -7.788 2.179 1.00 53.04 C ATOM 778 CD1 PHE A 220 -13.679 -8.575 1.312 1.00 43.24 C ATOM 779 CD2 PHE A 220 -12.078 -6.780 1.673 1.00 11.32 C ATOM 780 CE1 PHE A 220 -13.627 -8.351 -0.074 1.00 24.41 C ATOM 781 CE2 PHE A 220 -12.008 -6.572 0.286 1.00 35.04 C ATOM 782 CZ PHE A 220 -12.784 -7.350 -0.588 1.00 24.35 C ATOM 0 H PHE A 220 -15.019 -7.257 2.204 1.00 52.33 H new ATOM 0 HA PHE A 220 -14.830 -7.889 4.949 1.00 13.33 H new ATOM 0 HB2 PHE A 220 -12.262 -7.569 4.194 1.00 12.53 H new ATOM 0 HB3 PHE A 220 -13.200 -9.018 3.891 1.00 12.53 H new ATOM 0 HD1 PHE A 220 -14.312 -9.354 1.709 1.00 43.24 H new ATOM 0 HD2 PHE A 220 -11.495 -6.168 2.345 1.00 11.32 H new ATOM 0 HE1 PHE A 220 -14.232 -8.946 -0.742 1.00 24.41 H new ATOM 0 HE2 PHE A 220 -11.354 -5.810 -0.111 1.00 35.04 H new ATOM 0 HZ PHE A 220 -12.733 -7.180 -1.653 1.00 24.35 H new ATOM 792 N PRO A 221 -13.541 -5.866 6.040 1.00 52.42 N ATOM 793 CA PRO A 221 -12.811 -4.734 6.584 1.00 64.02 C ATOM 794 C PRO A 221 -11.393 -4.720 5.998 1.00 52.52 C ATOM 795 O PRO A 221 -10.820 -5.776 5.721 1.00 61.24 O ATOM 796 CB PRO A 221 -12.773 -5.000 8.090 1.00 3.32 C ATOM 797 CG PRO A 221 -12.712 -6.528 8.172 1.00 31.34 C ATOM 798 CD PRO A 221 -13.488 -7.002 6.941 1.00 13.23 C ATOM 0 HA PRO A 221 -13.266 -3.771 6.351 1.00 64.02 H new ATOM 0 HB2 PRO A 221 -11.905 -4.536 8.559 1.00 3.32 H new ATOM 0 HB3 PRO A 221 -13.656 -4.604 8.592 1.00 3.32 H new ATOM 0 HG2 PRO A 221 -11.683 -6.887 8.156 1.00 31.34 H new ATOM 0 HG3 PRO A 221 -13.164 -6.896 9.093 1.00 31.34 H new ATOM 0 HD2 PRO A 221 -12.992 -7.851 6.470 1.00 13.23 H new ATOM 0 HD3 PRO A 221 -14.491 -7.330 7.214 1.00 13.23 H new ATOM 806 N ALA A 222 -10.784 -3.543 5.864 1.00 15.10 N ATOM 807 CA ALA A 222 -9.370 -3.434 5.535 1.00 33.50 C ATOM 808 C ALA A 222 -8.539 -4.079 6.644 1.00 45.31 C ATOM 809 O ALA A 222 -8.688 -3.741 7.822 1.00 5.14 O ATOM 810 CB ALA A 222 -8.982 -1.961 5.357 1.00 54.51 C ATOM 0 H ALA A 222 -11.256 -2.646 5.980 1.00 15.10 H new ATOM 0 HA ALA A 222 -9.174 -3.954 4.597 1.00 33.50 H new ATOM 0 HB1 ALA A 222 -7.922 -1.891 5.111 1.00 54.51 H new ATOM 0 HB2 ALA A 222 -9.571 -1.524 4.551 1.00 54.51 H new ATOM 0 HB3 ALA A 222 -9.176 -1.419 6.283 1.00 54.51 H new ATOM 816 N GLY A 223 -7.622 -4.961 6.261 1.00 72.54 N ATOM 817 CA GLY A 223 -6.640 -5.517 7.171 1.00 54.34 C ATOM 818 C GLY A 223 -7.189 -6.699 7.945 1.00 13.20 C ATOM 819 O GLY A 223 -7.013 -6.763 9.163 1.00 13.51 O ATOM 0 H GLY A 223 -7.543 -5.309 5.305 1.00 72.54 H new ATOM 0 HA2 GLY A 223 -5.760 -5.829 6.608 1.00 54.34 H new ATOM 0 HA3 GLY A 223 -6.315 -4.746 7.869 1.00 54.34 H new ATOM 823 N SER A 224 -7.808 -7.636 7.230 1.00 12.10 N ATOM 824 CA SER A 224 -8.026 -9.011 7.664 1.00 32.34 C ATOM 825 C SER A 224 -7.535 -9.966 6.567 1.00 62.33 C ATOM 826 O SER A 224 -7.058 -9.528 5.518 1.00 52.54 O ATOM 827 CB SER A 224 -9.499 -9.228 8.021 1.00 2.20 C ATOM 828 OG SER A 224 -9.851 -8.438 9.134 1.00 61.34 O ATOM 0 H SER A 224 -8.184 -7.451 6.300 1.00 12.10 H new ATOM 0 HA SER A 224 -7.454 -9.219 8.568 1.00 32.34 H new ATOM 0 HB2 SER A 224 -10.129 -8.971 7.169 1.00 2.20 H new ATOM 0 HB3 SER A 224 -9.676 -10.281 8.242 1.00 2.20 H new ATOM 0 HG SER A 224 -10.795 -8.583 9.353 1.00 61.34 H new ATOM 834 N ASP A 225 -7.627 -11.272 6.809 1.00 61.25 N ATOM 835 CA ASP A 225 -7.185 -12.352 5.927 1.00 53.22 C ATOM 836 C ASP A 225 -7.821 -12.241 4.544 1.00 11.51 C ATOM 837 O ASP A 225 -7.126 -12.078 3.543 1.00 20.21 O ATOM 838 CB ASP A 225 -7.553 -13.686 6.586 1.00 65.42 C ATOM 839 CG ASP A 225 -7.098 -14.922 5.814 1.00 1.12 C ATOM 840 OD1 ASP A 225 -6.261 -14.842 4.887 1.00 40.32 O ATOM 841 OD2 ASP A 225 -7.579 -16.017 6.186 1.00 54.24 O1- ATOM 0 H ASP A 225 -8.035 -11.626 7.674 1.00 61.25 H new ATOM 0 HA ASP A 225 -6.106 -12.285 5.784 1.00 53.22 H new ATOM 0 HB2 ASP A 225 -7.116 -13.716 7.584 1.00 65.42 H new ATOM 0 HB3 ASP A 225 -8.635 -13.729 6.710 1.00 65.42 H new ATOM 846 N LEU A 226 -9.156 -12.266 4.476 1.00 65.13 N ATOM 847 CA LEU A 226 -9.849 -12.224 3.191 1.00 13.44 C ATOM 848 C LEU A 226 -9.660 -10.887 2.466 1.00 72.23 C ATOM 849 O LEU A 226 -9.803 -10.824 1.243 1.00 44.25 O ATOM 850 CB LEU A 226 -11.348 -12.519 3.340 1.00 21.33 C ATOM 851 CG LEU A 226 -11.690 -13.905 3.922 1.00 42.04 C ATOM 852 CD1 LEU A 226 -13.199 -14.113 3.795 1.00 2.14 C ATOM 853 CD2 LEU A 226 -10.982 -15.063 3.201 1.00 31.03 C ATOM 0 H LEU A 226 -9.770 -12.315 5.289 1.00 65.13 H new ATOM 0 HA LEU A 226 -9.394 -13.007 2.585 1.00 13.44 H new ATOM 0 HB2 LEU A 226 -11.790 -11.755 3.979 1.00 21.33 H new ATOM 0 HB3 LEU A 226 -11.819 -12.427 2.361 1.00 21.33 H new ATOM 0 HG LEU A 226 -11.351 -13.916 4.958 1.00 42.04 H new ATOM 0 HD11 LEU A 226 -13.467 -15.089 4.201 1.00 2.14 H new ATOM 0 HD12 LEU A 226 -13.722 -13.333 4.349 1.00 2.14 H new ATOM 0 HD13 LEU A 226 -13.486 -14.066 2.744 1.00 2.14 H new ATOM 0 HD21 LEU A 226 -11.268 -16.008 3.662 1.00 31.03 H new ATOM 0 HD22 LEU A 226 -11.272 -15.069 2.150 1.00 31.03 H new ATOM 0 HD23 LEU A 226 -9.902 -14.934 3.278 1.00 31.03 H new ATOM 865 N ALA A 227 -9.344 -9.826 3.208 1.00 33.13 N ATOM 866 CA ALA A 227 -9.048 -8.504 2.681 1.00 31.51 C ATOM 867 C ALA A 227 -7.702 -8.544 1.957 1.00 61.32 C ATOM 868 O ALA A 227 -7.587 -8.168 0.793 1.00 1.22 O ATOM 869 CB ALA A 227 -9.041 -7.513 3.849 1.00 20.11 C ATOM 0 H ALA A 227 -9.286 -9.870 4.225 1.00 33.13 H new ATOM 0 HA ALA A 227 -9.801 -8.185 1.961 1.00 31.51 H new ATOM 0 HB1 ALA A 227 -8.821 -6.513 3.476 1.00 20.11 H new ATOM 0 HB2 ALA A 227 -10.018 -7.513 4.332 1.00 20.11 H new ATOM 0 HB3 ALA A 227 -8.279 -7.807 4.571 1.00 20.11 H new ATOM 875 N GLN A 228 -6.675 -9.068 2.626 1.00 2.11 N ATOM 876 CA GLN A 228 -5.346 -9.299 2.097 1.00 62.54 C ATOM 877 C GLN A 228 -5.417 -10.214 0.866 1.00 60.13 C ATOM 878 O GLN A 228 -4.838 -9.883 -0.168 1.00 43.54 O ATOM 879 CB GLN A 228 -4.541 -9.833 3.288 1.00 74.33 C ATOM 880 CG GLN A 228 -3.134 -10.349 3.029 1.00 13.33 C ATOM 881 CD GLN A 228 -2.465 -10.651 4.372 1.00 64.54 C ATOM 882 OE1 GLN A 228 -1.659 -9.868 4.877 1.00 5.12 O ATOM 883 NE2 GLN A 228 -2.840 -11.732 5.032 1.00 5.01 N ATOM 0 H GLN A 228 -6.760 -9.355 3.601 1.00 2.11 H new ATOM 0 HA GLN A 228 -4.849 -8.409 1.711 1.00 62.54 H new ATOM 0 HB2 GLN A 228 -4.473 -9.036 4.028 1.00 74.33 H new ATOM 0 HB3 GLN A 228 -5.114 -10.641 3.742 1.00 74.33 H new ATOM 0 HG2 GLN A 228 -3.169 -11.248 2.414 1.00 13.33 H new ATOM 0 HG3 GLN A 228 -2.556 -9.608 2.477 1.00 13.33 H new ATOM 0 HE21 GLN A 228 -3.507 -12.380 4.613 1.00 5.01 H new ATOM 0 HE22 GLN A 228 -2.462 -11.919 5.961 1.00 5.01 H new ATOM 892 N LYS A 229 -6.198 -11.300 0.922 1.00 14.24 N ATOM 893 CA LYS A 229 -6.450 -12.184 -0.218 1.00 61.11 C ATOM 894 C LYS A 229 -7.026 -11.452 -1.428 1.00 50.14 C ATOM 895 O LYS A 229 -6.758 -11.876 -2.556 1.00 20.33 O ATOM 896 CB LYS A 229 -7.426 -13.298 0.190 1.00 43.15 C ATOM 897 CG LYS A 229 -6.769 -14.424 1.003 1.00 65.30 C ATOM 898 CD LYS A 229 -6.978 -15.759 0.279 1.00 2.11 C ATOM 899 CE LYS A 229 -6.154 -16.864 0.930 1.00 22.04 C ATOM 900 NZ LYS A 229 -6.053 -18.047 0.057 1.00 4.21 N1+ ATOM 0 H LYS A 229 -6.678 -11.592 1.773 1.00 14.24 H new ATOM 0 HA LYS A 229 -5.483 -12.596 -0.507 1.00 61.11 H new ATOM 0 HB2 LYS A 229 -8.236 -12.863 0.776 1.00 43.15 H new ATOM 0 HB3 LYS A 229 -7.874 -13.723 -0.708 1.00 43.15 H new ATOM 0 HG2 LYS A 229 -5.704 -14.226 1.125 1.00 65.30 H new ATOM 0 HG3 LYS A 229 -7.202 -14.467 2.002 1.00 65.30 H new ATOM 0 HD2 LYS A 229 -8.034 -16.027 0.299 1.00 2.11 H new ATOM 0 HD3 LYS A 229 -6.695 -15.658 -0.769 1.00 2.11 H new ATOM 0 HE2 LYS A 229 -5.155 -16.490 1.155 1.00 22.04 H new ATOM 0 HE3 LYS A 229 -6.609 -17.148 1.879 1.00 22.04 H new ATOM 0 HZ1 LYS A 229 -5.486 -18.780 0.530 1.00 4.21 H new ATOM 0 HZ2 LYS A 229 -7.005 -18.417 -0.137 1.00 4.21 H new ATOM 0 HZ3 LYS A 229 -5.596 -17.780 -0.838 1.00 4.21 H new ATOM 914 N TRP A 230 -7.847 -10.421 -1.227 1.00 13.20 N ATOM 915 CA TRP A 230 -8.394 -9.616 -2.311 1.00 72.33 C ATOM 916 C TRP A 230 -7.342 -8.625 -2.804 1.00 31.00 C ATOM 917 O TRP A 230 -7.093 -8.549 -4.006 1.00 23.12 O ATOM 918 CB TRP A 230 -9.671 -8.910 -1.837 1.00 34.15 C ATOM 919 CG TRP A 230 -10.172 -7.810 -2.720 1.00 61.20 C ATOM 920 CD1 TRP A 230 -10.951 -7.944 -3.815 1.00 14.12 C ATOM 921 CD2 TRP A 230 -9.892 -6.386 -2.604 1.00 53.24 C ATOM 922 NE1 TRP A 230 -11.191 -6.697 -4.363 1.00 24.03 N ATOM 923 CE2 TRP A 230 -10.582 -5.696 -3.636 1.00 13.24 C ATOM 924 CE3 TRP A 230 -9.102 -5.618 -1.732 1.00 35.03 C ATOM 925 CZ2 TRP A 230 -10.505 -4.301 -3.774 1.00 2.33 C ATOM 926 CZ3 TRP A 230 -8.984 -4.226 -1.876 1.00 33.44 C ATOM 927 CH2 TRP A 230 -9.683 -3.569 -2.901 1.00 4.35 C ATOM 0 H TRP A 230 -8.151 -10.122 -0.300 1.00 13.20 H new ATOM 0 HA TRP A 230 -8.661 -10.257 -3.151 1.00 72.33 H new ATOM 0 HB2 TRP A 230 -10.459 -9.656 -1.734 1.00 34.15 H new ATOM 0 HB3 TRP A 230 -9.489 -8.499 -0.844 1.00 34.15 H new ATOM 0 HD1 TRP A 230 -11.328 -8.879 -4.202 1.00 14.12 H new ATOM 0 HE1 TRP A 230 -11.750 -6.537 -5.201 1.00 24.03 H new ATOM 0 HE3 TRP A 230 -8.572 -6.111 -0.930 1.00 35.03 H new ATOM 0 HZ2 TRP A 230 -11.071 -3.796 -4.543 1.00 2.33 H new ATOM 0 HZ3 TRP A 230 -8.357 -3.663 -1.200 1.00 33.44 H new ATOM 0 HH2 TRP A 230 -9.589 -2.500 -3.019 1.00 4.35 H new ATOM 938 N HIS A 231 -6.704 -7.875 -1.902 1.00 41.52 N ATOM 939 CA HIS A 231 -5.743 -6.827 -2.240 1.00 44.11 C ATOM 940 C HIS A 231 -4.521 -7.367 -2.988 1.00 62.42 C ATOM 941 O HIS A 231 -3.905 -6.633 -3.758 1.00 2.10 O ATOM 942 CB HIS A 231 -5.335 -6.093 -0.956 1.00 73.30 C ATOM 943 CG HIS A 231 -4.444 -4.907 -1.212 1.00 1.23 C ATOM 944 ND1 HIS A 231 -3.201 -4.692 -0.660 1.00 54.43 N ATOM 945 CD2 HIS A 231 -4.702 -3.889 -2.089 1.00 54.44 C ATOM 946 CE1 HIS A 231 -2.717 -3.555 -1.191 1.00 44.02 C ATOM 947 NE2 HIS A 231 -3.596 -3.033 -2.071 1.00 72.12 N ATOM 0 H HIS A 231 -6.845 -7.983 -0.898 1.00 41.52 H new ATOM 0 HA HIS A 231 -6.223 -6.128 -2.925 1.00 44.11 H new ATOM 0 HB2 HIS A 231 -6.232 -5.760 -0.434 1.00 73.30 H new ATOM 0 HB3 HIS A 231 -4.821 -6.790 -0.294 1.00 73.30 H new ATOM 0 HD2 HIS A 231 -5.595 -3.769 -2.685 1.00 54.44 H new ATOM 0 HE1 HIS A 231 -1.759 -3.121 -0.947 1.00 44.02 H new ATOM 0 HE2 HIS A 231 -3.477 -2.180 -2.617 1.00 72.12 H new ATOM 955 N LEU A 232 -4.212 -8.654 -2.824 1.00 43.21 N ATOM 956 CA LEU A 232 -3.202 -9.377 -3.590 1.00 54.14 C ATOM 957 C LEU A 232 -3.445 -9.250 -5.092 1.00 63.01 C ATOM 958 O LEU A 232 -2.499 -9.179 -5.876 1.00 33.14 O ATOM 959 CB LEU A 232 -3.272 -10.864 -3.198 1.00 63.34 C ATOM 960 CG LEU A 232 -1.880 -11.516 -3.065 1.00 62.14 C ATOM 961 CD1 LEU A 232 -1.761 -12.254 -1.727 1.00 23.25 C ATOM 962 CD2 LEU A 232 -1.633 -12.494 -4.216 1.00 64.32 C ATOM 0 H LEU A 232 -4.675 -9.240 -2.130 1.00 43.21 H new ATOM 0 HA LEU A 232 -2.223 -8.954 -3.367 1.00 54.14 H new ATOM 0 HB2 LEU A 232 -3.805 -10.960 -2.252 1.00 63.34 H new ATOM 0 HB3 LEU A 232 -3.851 -11.405 -3.946 1.00 63.34 H new ATOM 0 HG LEU A 232 -1.130 -10.726 -3.104 1.00 62.14 H new ATOM 0 HD11 LEU A 232 -0.773 -12.708 -1.649 1.00 23.25 H new ATOM 0 HD12 LEU A 232 -1.902 -11.548 -0.908 1.00 23.25 H new ATOM 0 HD13 LEU A 232 -2.523 -13.031 -1.671 1.00 23.25 H new ATOM 0 HD21 LEU A 232 -0.646 -12.944 -4.106 1.00 64.32 H new ATOM 0 HD22 LEU A 232 -2.393 -13.276 -4.199 1.00 64.32 H new ATOM 0 HD23 LEU A 232 -1.684 -11.960 -5.165 1.00 64.32 H new ATOM 974 N ILE A 233 -4.717 -9.287 -5.489 1.00 20.31 N ATOM 975 CA ILE A 233 -5.160 -9.271 -6.883 1.00 12.23 C ATOM 976 C ILE A 233 -5.057 -7.853 -7.458 1.00 33.40 C ATOM 977 O ILE A 233 -4.570 -7.693 -8.571 1.00 73.01 O ATOM 978 CB ILE A 233 -6.587 -9.857 -7.003 1.00 31.24 C ATOM 979 CG1 ILE A 233 -6.611 -11.314 -6.485 1.00 41.21 C ATOM 980 CG2 ILE A 233 -7.104 -9.795 -8.451 1.00 11.11 C ATOM 981 CD1 ILE A 233 -8.026 -11.865 -6.301 1.00 1.50 C ATOM 0 H ILE A 233 -5.492 -9.330 -4.828 1.00 20.31 H new ATOM 0 HA ILE A 233 -4.504 -9.907 -7.478 1.00 12.23 H new ATOM 0 HB ILE A 233 -7.251 -9.249 -6.388 1.00 31.24 H new ATOM 0 HG12 ILE A 233 -6.068 -11.950 -7.184 1.00 41.21 H new ATOM 0 HG13 ILE A 233 -6.082 -11.363 -5.533 1.00 41.21 H new ATOM 0 HG21 ILE A 233 -8.109 -10.215 -8.497 1.00 11.11 H new ATOM 0 HG22 ILE A 233 -7.129 -8.758 -8.784 1.00 11.11 H new ATOM 0 HG23 ILE A 233 -6.441 -10.368 -9.099 1.00 11.11 H new ATOM 0 HD11 ILE A 233 -7.972 -12.891 -5.936 1.00 1.50 H new ATOM 0 HD12 ILE A 233 -8.565 -11.251 -5.580 1.00 1.50 H new ATOM 0 HD13 ILE A 233 -8.551 -11.847 -7.256 1.00 1.50 H new ATOM 993 N LYS A 234 -5.497 -6.829 -6.720 1.00 35.12 N ATOM 994 CA LYS A 234 -5.518 -5.410 -7.089 1.00 65.43 C ATOM 995 C LYS A 234 -6.055 -5.150 -8.506 1.00 71.04 C ATOM 996 O LYS A 234 -5.354 -5.237 -9.517 1.00 11.24 O ATOM 997 CB LYS A 234 -4.161 -4.777 -6.783 1.00 41.01 C ATOM 998 CG LYS A 234 -4.227 -3.242 -6.868 1.00 40.11 C ATOM 999 CD LYS A 234 -2.835 -2.611 -6.833 1.00 52.01 C ATOM 1000 CE LYS A 234 -2.127 -2.825 -8.175 1.00 24.13 C ATOM 1001 NZ LYS A 234 -0.665 -2.845 -8.012 1.00 64.53 N1+ ATOM 0 H LYS A 234 -5.874 -6.980 -5.784 1.00 35.12 H new ATOM 0 HA LYS A 234 -6.252 -4.900 -6.465 1.00 65.43 H new ATOM 0 HB2 LYS A 234 -3.835 -5.074 -5.786 1.00 41.01 H new ATOM 0 HB3 LYS A 234 -3.416 -5.150 -7.486 1.00 41.01 H new ATOM 0 HG2 LYS A 234 -4.735 -2.950 -7.787 1.00 40.11 H new ATOM 0 HG3 LYS A 234 -4.821 -2.857 -6.039 1.00 40.11 H new ATOM 0 HD2 LYS A 234 -2.916 -1.545 -6.621 1.00 52.01 H new ATOM 0 HD3 LYS A 234 -2.247 -3.052 -6.028 1.00 52.01 H new ATOM 0 HE2 LYS A 234 -2.458 -3.764 -8.617 1.00 24.13 H new ATOM 0 HE3 LYS A 234 -2.407 -2.031 -8.867 1.00 24.13 H new ATOM 0 HZ1 LYS A 234 -0.214 -2.992 -8.938 1.00 64.53 H new ATOM 0 HZ2 LYS A 234 -0.348 -1.939 -7.612 1.00 64.53 H new ATOM 0 HZ3 LYS A 234 -0.398 -3.619 -7.371 1.00 64.53 H new ATOM 1015 N GLN A 235 -7.327 -4.774 -8.577 1.00 72.02 N ATOM 1016 CA GLN A 235 -8.221 -4.663 -9.720 1.00 11.35 C ATOM 1017 C GLN A 235 -8.509 -5.987 -10.413 1.00 33.24 C ATOM 1018 O GLN A 235 -9.675 -6.337 -10.573 1.00 30.21 O ATOM 1019 CB GLN A 235 -7.803 -3.561 -10.709 1.00 22.32 C ATOM 1020 CG GLN A 235 -8.160 -2.131 -10.274 1.00 50.13 C ATOM 1021 CD GLN A 235 -7.275 -1.530 -9.185 1.00 24.00 C ATOM 1022 OE1 GLN A 235 -7.751 -1.131 -8.129 1.00 23.03 O ATOM 1023 NE2 GLN A 235 -5.982 -1.396 -9.407 1.00 43.20 N ATOM 0 H GLN A 235 -7.816 -4.506 -7.723 1.00 72.02 H new ATOM 0 HA GLN A 235 -9.173 -4.349 -9.293 1.00 11.35 H new ATOM 0 HB2 GLN A 235 -6.725 -3.620 -10.862 1.00 22.32 H new ATOM 0 HB3 GLN A 235 -8.273 -3.760 -11.672 1.00 22.32 H new ATOM 0 HG2 GLN A 235 -8.117 -1.483 -11.150 1.00 50.13 H new ATOM 0 HG3 GLN A 235 -9.192 -2.125 -9.923 1.00 50.13 H new ATOM 0 HE21 GLN A 235 -5.578 -1.726 -10.284 1.00 43.20 H new ATOM 0 HE22 GLN A 235 -5.386 -0.963 -8.702 1.00 43.20 H new