USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 290 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 5 THR OG1 : rot 25:sc= 0.553 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.386 USER MOD Single : A 15 GLN : amide:sc= -1.89 K(o=-1.9,f=-4.6!) USER MOD Single : A 19 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.16) USER MOD Single : A 24 GLN : amide:sc= -0.374 X(o=-0.37,f=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc=-0.00595 X(o=-0.0059,f=-0.0059) USER MOD Single : A 33 LYS NZ :NH3+ 134:sc= -0.0658 (180deg=-1.2) USER MOD ----------------------------------------------------------------- ATOM 57 N THR A 5 6.099 -7.913 3.802 1.00 74.52 N ATOM 58 CA THR A 5 6.796 -8.150 5.060 1.00 55.22 C ATOM 59 C THR A 5 6.133 -9.270 5.854 1.00 53.25 C ATOM 60 O THR A 5 6.806 -10.168 6.357 1.00 4.11 O ATOM 61 CB THR A 5 6.837 -6.877 5.926 1.00 25.14 C ATOM 62 OG1 THR A 5 6.888 -5.716 5.090 1.00 65.12 O ATOM 63 CG2 THR A 5 8.043 -6.893 6.854 1.00 62.41 C ATOM 0 HA THR A 5 7.815 -8.443 4.807 1.00 55.22 H new ATOM 0 HB THR A 5 5.931 -6.848 6.532 1.00 25.14 H new ATOM 0 HG1 THR A 5 6.498 -5.925 4.216 1.00 65.12 H new ATOM 0 HG21 THR A 5 8.051 -5.984 7.456 1.00 62.41 H new ATOM 0 HG22 THR A 5 7.986 -7.762 7.510 1.00 62.41 H new ATOM 0 HG23 THR A 5 8.957 -6.944 6.262 1.00 62.41 H new ATOM 71 N GLU A 6 4.809 -9.210 5.960 1.00 30.13 N ATOM 72 CA GLU A 6 4.056 -10.221 6.694 1.00 41.22 C ATOM 73 C GLU A 6 4.354 -11.618 6.157 1.00 44.33 C ATOM 74 O GLU A 6 4.295 -12.603 6.892 1.00 32.23 O ATOM 75 CB GLU A 6 2.555 -9.937 6.602 1.00 23.02 C ATOM 76 CG GLU A 6 2.040 -9.026 7.703 1.00 11.24 C ATOM 77 CD GLU A 6 2.102 -9.673 9.073 1.00 21.12 C ATOM 78 OE1 GLU A 6 3.167 -9.590 9.720 1.00 3.11 O ATOM 79 OE2 GLU A 6 1.087 -10.263 9.498 1.00 11.21 O ATOM 0 H GLU A 6 4.236 -8.473 5.548 1.00 30.13 H new ATOM 0 HA GLU A 6 4.363 -10.179 7.739 1.00 41.22 H new ATOM 0 HB2 GLU A 6 2.338 -9.483 5.635 1.00 23.02 H new ATOM 0 HB3 GLU A 6 2.012 -10.881 6.640 1.00 23.02 H new ATOM 0 HG2 GLU A 6 2.626 -8.107 7.713 1.00 11.24 H new ATOM 0 HG3 GLU A 6 1.010 -8.745 7.484 1.00 11.24 H new ATOM 86 N TYR A 7 4.675 -11.694 4.870 1.00 72.11 N ATOM 87 CA TYR A 7 4.980 -12.970 4.233 1.00 55.34 C ATOM 88 C TYR A 7 6.420 -13.387 4.511 1.00 22.30 C ATOM 89 O TYR A 7 6.671 -14.451 5.078 1.00 53.55 O ATOM 90 CB TYR A 7 4.746 -12.879 2.724 1.00 53.53 C ATOM 91 CG TYR A 7 4.825 -14.213 2.017 1.00 42.20 C ATOM 92 CD1 TYR A 7 4.195 -15.336 2.539 1.00 55.25 C ATOM 93 CD2 TYR A 7 5.532 -14.351 0.829 1.00 55.04 C ATOM 94 CE1 TYR A 7 4.265 -16.557 1.897 1.00 71.22 C ATOM 95 CE2 TYR A 7 5.606 -15.568 0.179 1.00 10.03 C ATOM 96 CZ TYR A 7 4.971 -16.668 0.717 1.00 23.13 C ATOM 97 OH TYR A 7 5.044 -17.882 0.074 1.00 24.43 O ATOM 0 H TYR A 7 4.731 -10.888 4.248 1.00 72.11 H new ATOM 0 HA TYR A 7 4.315 -13.725 4.653 1.00 55.34 H new ATOM 0 HB2 TYR A 7 3.765 -12.439 2.543 1.00 53.53 H new ATOM 0 HB3 TYR A 7 5.484 -12.203 2.291 1.00 53.53 H new ATOM 0 HD1 TYR A 7 3.641 -15.253 3.462 1.00 55.25 H new ATOM 0 HD2 TYR A 7 6.032 -13.492 0.406 1.00 55.04 H new ATOM 0 HE1 TYR A 7 3.770 -17.420 2.317 1.00 71.22 H new ATOM 0 HE2 TYR A 7 6.158 -15.657 -0.745 1.00 10.03 H new ATOM 0 HH TYR A 7 5.577 -17.788 -0.743 1.00 24.43 H new ATOM 107 N GLU A 8 7.363 -12.541 4.108 1.00 21.13 N ATOM 108 CA GLU A 8 8.779 -12.822 4.314 1.00 21.11 C ATOM 109 C GLU A 8 9.075 -13.072 5.790 1.00 4.20 C ATOM 110 O GLU A 8 10.023 -13.779 6.133 1.00 54.41 O ATOM 111 CB GLU A 8 9.632 -11.660 3.801 1.00 62.22 C ATOM 112 CG GLU A 8 9.505 -11.426 2.305 1.00 52.20 C ATOM 113 CD GLU A 8 10.271 -10.203 1.839 1.00 62.33 C ATOM 114 OE1 GLU A 8 11.382 -9.966 2.356 1.00 3.34 O ATOM 115 OE2 GLU A 8 9.759 -9.484 0.955 1.00 21.21 O ATOM 0 H GLU A 8 7.172 -11.656 3.637 1.00 21.13 H new ATOM 0 HA GLU A 8 9.030 -13.723 3.753 1.00 21.11 H new ATOM 0 HB2 GLU A 8 9.346 -10.750 4.328 1.00 62.22 H new ATOM 0 HB3 GLU A 8 10.677 -11.853 4.043 1.00 62.22 H new ATOM 0 HG2 GLU A 8 9.870 -12.304 1.771 1.00 52.20 H new ATOM 0 HG3 GLU A 8 8.452 -11.311 2.047 1.00 52.20 H new ATOM 122 N ALA A 9 8.258 -12.486 6.659 1.00 42.31 N ATOM 123 CA ALA A 9 8.431 -12.645 8.097 1.00 20.24 C ATOM 124 C ALA A 9 7.954 -14.018 8.559 1.00 53.02 C ATOM 125 O ALA A 9 8.424 -14.544 9.568 1.00 5.50 O ATOM 126 CB ALA A 9 7.687 -11.547 8.843 1.00 20.43 C ATOM 0 H ALA A 9 7.470 -11.897 6.392 1.00 42.31 H new ATOM 0 HA ALA A 9 9.495 -12.565 8.321 1.00 20.24 H new ATOM 0 HB1 ALA A 9 7.825 -11.678 9.916 1.00 20.43 H new ATOM 0 HB2 ALA A 9 8.077 -10.574 8.543 1.00 20.43 H new ATOM 0 HB3 ALA A 9 6.625 -11.601 8.605 1.00 20.43 H new ATOM 132 N CYS A 10 7.016 -14.594 7.814 1.00 32.14 N ATOM 133 CA CYS A 10 6.473 -15.906 8.147 1.00 1.43 C ATOM 134 C CYS A 10 7.399 -17.017 7.661 1.00 40.22 C ATOM 135 O CYS A 10 7.498 -18.074 8.284 1.00 12.22 O ATOM 136 CB CYS A 10 5.084 -16.078 7.530 1.00 51.41 C ATOM 137 SG CYS A 10 3.968 -17.146 8.495 1.00 1.15 S ATOM 0 H CYS A 10 6.616 -14.173 6.976 1.00 32.14 H new ATOM 0 HA CYS A 10 6.392 -15.973 9.232 1.00 1.43 H new ATOM 0 HB2 CYS A 10 4.624 -15.096 7.419 1.00 51.41 H new ATOM 0 HB3 CYS A 10 5.192 -16.495 6.529 1.00 51.41 H new ATOM 142 N ARG A 11 8.075 -16.769 6.544 1.00 62.32 N ATOM 143 CA ARG A 11 8.992 -17.749 5.973 1.00 2.50 C ATOM 144 C ARG A 11 10.263 -17.856 6.810 1.00 3.24 C ATOM 145 O ARG A 11 10.843 -18.934 6.943 1.00 42.34 O ATOM 146 CB ARG A 11 9.347 -17.368 4.534 1.00 22.43 C ATOM 147 CG ARG A 11 8.185 -17.502 3.565 1.00 75.45 C ATOM 148 CD ARG A 11 8.443 -16.737 2.276 1.00 13.12 C ATOM 149 NE ARG A 11 8.506 -17.623 1.117 1.00 52.54 N ATOM 150 CZ ARG A 11 9.583 -18.327 0.787 1.00 11.25 C ATOM 151 NH1 ARG A 11 10.681 -18.250 1.527 1.00 51.44 N ATOM 152 NH2 ARG A 11 9.563 -19.111 -0.283 1.00 11.12 N ATOM 0 H ARG A 11 8.005 -15.899 6.017 1.00 62.32 H new ATOM 0 HA ARG A 11 8.495 -18.719 5.973 1.00 2.50 H new ATOM 0 HB2 ARG A 11 9.706 -16.339 4.518 1.00 22.43 H new ATOM 0 HB3 ARG A 11 10.168 -17.998 4.192 1.00 22.43 H new ATOM 0 HG2 ARG A 11 8.019 -18.555 3.337 1.00 75.45 H new ATOM 0 HG3 ARG A 11 7.274 -17.130 4.034 1.00 75.45 H new ATOM 0 HD2 ARG A 11 7.653 -16.001 2.127 1.00 13.12 H new ATOM 0 HD3 ARG A 11 9.380 -16.186 2.363 1.00 13.12 H new ATOM 0 HE ARG A 11 7.677 -17.706 0.528 1.00 52.54 H new ATOM 0 HH11 ARG A 11 10.699 -17.649 2.351 1.00 51.44 H new ATOM 0 HH12 ARG A 11 11.507 -18.791 1.272 1.00 51.44 H new ATOM 0 HH21 ARG A 11 8.720 -19.174 -0.854 1.00 11.12 H new ATOM 0 HH22 ARG A 11 10.391 -19.651 -0.535 1.00 11.12 H new ATOM 166 N VAL A 12 10.691 -16.730 7.374 1.00 64.52 N ATOM 167 CA VAL A 12 11.893 -16.698 8.199 1.00 42.42 C ATOM 168 C VAL A 12 11.588 -17.119 9.632 1.00 73.03 C ATOM 169 O VAL A 12 12.471 -17.576 10.357 1.00 64.42 O ATOM 170 CB VAL A 12 12.527 -15.294 8.212 1.00 14.31 C ATOM 171 CG1 VAL A 12 13.777 -15.280 9.078 1.00 62.22 C ATOM 172 CG2 VAL A 12 12.844 -14.839 6.795 1.00 32.44 C ATOM 0 H VAL A 12 10.223 -15.829 7.274 1.00 64.52 H new ATOM 0 HA VAL A 12 12.598 -17.403 7.759 1.00 42.42 H new ATOM 0 HB VAL A 12 11.810 -14.595 8.641 1.00 14.31 H new ATOM 0 HG11 VAL A 12 14.211 -14.280 9.075 1.00 62.22 H new ATOM 0 HG12 VAL A 12 13.516 -15.559 10.099 1.00 62.22 H new ATOM 0 HG13 VAL A 12 14.502 -15.991 8.682 1.00 62.22 H new ATOM 0 HG21 VAL A 12 13.291 -13.845 6.823 1.00 32.44 H new ATOM 0 HG22 VAL A 12 13.543 -15.538 6.336 1.00 32.44 H new ATOM 0 HG23 VAL A 12 11.925 -14.807 6.209 1.00 32.44 H new ATOM 182 N ARG A 13 10.331 -16.962 10.034 1.00 73.34 N ATOM 183 CA ARG A 13 9.908 -17.326 11.381 1.00 62.03 C ATOM 184 C ARG A 13 9.495 -18.793 11.443 1.00 34.52 C ATOM 185 O ARG A 13 9.868 -19.516 12.368 1.00 70.12 O ATOM 186 CB ARG A 13 8.747 -16.438 11.831 1.00 32.12 C ATOM 187 CG ARG A 13 9.182 -15.065 12.317 1.00 65.24 C ATOM 188 CD ARG A 13 9.847 -15.142 13.682 1.00 32.23 C ATOM 189 NE ARG A 13 10.585 -13.923 14.001 1.00 23.33 N ATOM 190 CZ ARG A 13 11.017 -13.623 15.221 1.00 33.33 C ATOM 191 NH1 ARG A 13 10.785 -14.450 16.232 1.00 52.32 N ATOM 192 NH2 ARG A 13 11.682 -12.495 15.432 1.00 0.23 N ATOM 0 H ARG A 13 9.588 -16.585 9.446 1.00 73.34 H new ATOM 0 HA ARG A 13 10.753 -17.176 12.053 1.00 62.03 H new ATOM 0 HB2 ARG A 13 8.051 -16.316 11.001 1.00 32.12 H new ATOM 0 HB3 ARG A 13 8.204 -16.942 12.631 1.00 32.12 H new ATOM 0 HG2 ARG A 13 9.874 -14.626 11.598 1.00 65.24 H new ATOM 0 HG3 ARG A 13 8.316 -14.405 12.370 1.00 65.24 H new ATOM 0 HD2 ARG A 13 9.089 -15.317 14.445 1.00 32.23 H new ATOM 0 HD3 ARG A 13 10.526 -15.994 13.707 1.00 32.23 H new ATOM 0 HE ARG A 13 10.780 -13.266 13.246 1.00 23.33 H new ATOM 0 HH11 ARG A 13 10.274 -15.318 16.074 1.00 52.32 H new ATOM 0 HH12 ARG A 13 11.118 -14.217 17.168 1.00 52.32 H new ATOM 0 HH21 ARG A 13 11.862 -11.857 14.657 1.00 0.23 H new ATOM 0 HH22 ARG A 13 12.013 -12.266 16.369 1.00 0.23 H new ATOM 206 N CYS A 14 8.721 -19.227 10.454 1.00 71.31 N ATOM 207 CA CYS A 14 8.255 -20.608 10.396 1.00 40.52 C ATOM 208 C CYS A 14 9.419 -21.565 10.158 1.00 62.02 C ATOM 209 O CYS A 14 9.506 -22.620 10.786 1.00 11.42 O ATOM 210 CB CYS A 14 7.212 -20.770 9.288 1.00 44.31 C ATOM 211 SG CYS A 14 6.627 -22.480 9.063 1.00 52.14 S ATOM 0 H CYS A 14 8.403 -18.642 9.681 1.00 71.31 H new ATOM 0 HA CYS A 14 7.798 -20.852 11.355 1.00 40.52 H new ATOM 0 HB2 CYS A 14 6.357 -20.131 9.512 1.00 44.31 H new ATOM 0 HB3 CYS A 14 7.637 -20.416 8.349 1.00 44.31 H new ATOM 216 N GLN A 15 10.311 -21.189 9.247 1.00 52.21 N ATOM 217 CA GLN A 15 11.469 -22.014 8.926 1.00 61.21 C ATOM 218 C GLN A 15 12.232 -22.397 10.190 1.00 74.40 C ATOM 219 O GLN A 15 12.741 -23.512 10.306 1.00 21.12 O ATOM 220 CB GLN A 15 12.397 -21.275 7.961 1.00 42.42 C ATOM 221 CG GLN A 15 13.003 -20.010 8.548 1.00 23.32 C ATOM 222 CD GLN A 15 14.316 -20.269 9.260 1.00 5.12 C ATOM 223 OE1 GLN A 15 14.769 -21.410 9.358 1.00 73.12 O ATOM 224 NE2 GLN A 15 14.937 -19.208 9.762 1.00 11.34 N ATOM 0 H GLN A 15 10.254 -20.318 8.718 1.00 52.21 H new ATOM 0 HA GLN A 15 11.112 -22.926 8.448 1.00 61.21 H new ATOM 0 HB2 GLN A 15 13.201 -21.946 7.658 1.00 42.42 H new ATOM 0 HB3 GLN A 15 11.840 -21.017 7.060 1.00 42.42 H new ATOM 0 HG2 GLN A 15 13.163 -19.284 7.751 1.00 23.32 H new ATOM 0 HG3 GLN A 15 12.296 -19.564 9.248 1.00 23.32 H new ATOM 0 HE21 GLN A 15 14.526 -18.280 9.658 1.00 11.34 H new ATOM 0 HE22 GLN A 15 15.825 -19.321 10.251 1.00 11.34 H new ATOM 233 N VAL A 16 12.306 -21.466 11.135 1.00 4.13 N ATOM 234 CA VAL A 16 13.006 -21.706 12.392 1.00 62.23 C ATOM 235 C VAL A 16 12.056 -22.244 13.456 1.00 40.32 C ATOM 236 O VAL A 16 12.477 -22.920 14.394 1.00 71.44 O ATOM 237 CB VAL A 16 13.674 -20.421 12.917 1.00 72.41 C ATOM 238 CG1 VAL A 16 12.624 -19.375 13.257 1.00 11.34 C ATOM 239 CG2 VAL A 16 14.543 -20.730 14.127 1.00 42.54 C ATOM 0 H VAL A 16 11.890 -20.538 11.055 1.00 4.13 H new ATOM 0 HA VAL A 16 13.777 -22.449 12.188 1.00 62.23 H new ATOM 0 HB VAL A 16 14.314 -20.017 12.132 1.00 72.41 H new ATOM 0 HG11 VAL A 16 13.114 -18.474 13.626 1.00 11.34 H new ATOM 0 HG12 VAL A 16 12.048 -19.134 12.364 1.00 11.34 H new ATOM 0 HG13 VAL A 16 11.957 -19.766 14.025 1.00 11.34 H new ATOM 0 HG21 VAL A 16 15.008 -19.811 14.485 1.00 42.54 H new ATOM 0 HG22 VAL A 16 13.927 -21.158 14.918 1.00 42.54 H new ATOM 0 HG23 VAL A 16 15.318 -21.443 13.846 1.00 42.54 H new ATOM 249 N ALA A 17 10.772 -21.938 13.303 1.00 33.13 N ATOM 250 CA ALA A 17 9.761 -22.393 14.250 1.00 54.43 C ATOM 251 C ALA A 17 9.729 -23.915 14.330 1.00 21.14 C ATOM 252 O ALA A 17 9.688 -24.487 15.419 1.00 4.22 O ATOM 253 CB ALA A 17 8.392 -21.854 13.859 1.00 21.41 C ATOM 0 H ALA A 17 10.407 -21.377 12.533 1.00 33.13 H new ATOM 0 HA ALA A 17 10.023 -22.009 15.236 1.00 54.43 H new ATOM 0 HB1 ALA A 17 7.646 -22.201 14.574 1.00 21.41 H new ATOM 0 HB2 ALA A 17 8.416 -20.764 13.860 1.00 21.41 H new ATOM 0 HB3 ALA A 17 8.132 -22.210 12.862 1.00 21.41 H new ATOM 259 N GLU A 18 9.748 -24.565 13.171 1.00 75.11 N ATOM 260 CA GLU A 18 9.719 -26.022 13.112 1.00 4.21 C ATOM 261 C GLU A 18 10.813 -26.550 12.188 1.00 21.34 C ATOM 262 O GLU A 18 11.613 -25.783 11.652 1.00 10.32 O ATOM 263 CB GLU A 18 8.351 -26.509 12.631 1.00 51.42 C ATOM 264 CG GLU A 18 7.233 -26.270 13.632 1.00 23.22 C ATOM 265 CD GLU A 18 5.868 -26.195 12.976 1.00 23.42 C ATOM 266 OE1 GLU A 18 5.806 -25.857 11.776 1.00 75.24 O ATOM 267 OE2 GLU A 18 4.863 -26.475 13.663 1.00 43.53 O ATOM 0 H GLU A 18 9.783 -24.106 12.261 1.00 75.11 H new ATOM 0 HA GLU A 18 9.899 -26.404 14.117 1.00 4.21 H new ATOM 0 HB2 GLU A 18 8.104 -26.006 11.696 1.00 51.42 H new ATOM 0 HB3 GLU A 18 8.410 -27.575 12.413 1.00 51.42 H new ATOM 0 HG2 GLU A 18 7.234 -27.072 14.370 1.00 23.22 H new ATOM 0 HG3 GLU A 18 7.425 -25.342 14.170 1.00 23.22 H new ATOM 274 N HIS A 19 10.842 -27.867 12.008 1.00 52.14 N ATOM 275 CA HIS A 19 11.837 -28.499 11.149 1.00 70.21 C ATOM 276 C HIS A 19 11.284 -29.778 10.527 1.00 23.22 C ATOM 277 O HIS A 19 10.807 -30.667 11.232 1.00 43.22 O ATOM 278 CB HIS A 19 13.104 -28.812 11.946 1.00 41.35 C ATOM 279 CG HIS A 19 12.860 -29.675 13.145 1.00 12.30 C ATOM 280 ND1 HIS A 19 13.099 -31.033 13.156 1.00 12.34 N ATOM 281 CD2 HIS A 19 12.397 -29.365 14.379 1.00 74.33 C ATOM 282 CE1 HIS A 19 12.792 -31.522 14.345 1.00 55.45 C ATOM 283 NE2 HIS A 19 12.363 -30.530 15.105 1.00 23.20 N ATOM 0 H HIS A 19 10.188 -28.517 12.445 1.00 52.14 H new ATOM 0 HA HIS A 19 12.084 -27.803 10.347 1.00 70.21 H new ATOM 0 HB2 HIS A 19 13.821 -29.308 11.292 1.00 41.35 H new ATOM 0 HB3 HIS A 19 13.560 -27.876 12.269 1.00 41.35 H new ATOM 0 HD2 HIS A 19 12.108 -28.384 14.727 1.00 74.33 H new ATOM 0 HE1 HIS A 19 12.877 -32.556 14.644 1.00 55.45 H new ATOM 0 HE2 HIS A 19 12.056 -30.616 16.074 1.00 23.20 H new ATOM 291 N GLY A 20 11.352 -29.864 9.202 1.00 54.40 N ATOM 292 CA GLY A 20 10.854 -31.037 8.508 1.00 15.20 C ATOM 293 C GLY A 20 10.324 -30.711 7.125 1.00 25.53 C ATOM 294 O GLY A 20 10.749 -29.737 6.504 1.00 72.45 O ATOM 0 H GLY A 20 11.743 -29.142 8.597 1.00 54.40 H new ATOM 0 HA2 GLY A 20 11.654 -31.772 8.423 1.00 15.20 H new ATOM 0 HA3 GLY A 20 10.061 -31.496 9.099 1.00 15.20 H new ATOM 298 N VAL A 21 9.396 -31.530 6.641 1.00 13.10 N ATOM 299 CA VAL A 21 8.808 -31.325 5.322 1.00 2.24 C ATOM 300 C VAL A 21 7.289 -31.230 5.406 1.00 10.24 C ATOM 301 O VAL A 21 6.669 -30.426 4.712 1.00 53.52 O ATOM 302 CB VAL A 21 9.188 -32.462 4.356 1.00 70.13 C ATOM 303 CG1 VAL A 21 8.793 -33.811 4.937 1.00 65.20 C ATOM 304 CG2 VAL A 21 8.537 -32.246 2.998 1.00 72.31 C ATOM 0 H VAL A 21 9.035 -32.342 7.142 1.00 13.10 H new ATOM 0 HA VAL A 21 9.207 -30.385 4.940 1.00 2.24 H new ATOM 0 HB VAL A 21 10.270 -32.455 4.221 1.00 70.13 H new ATOM 0 HG11 VAL A 21 9.069 -34.602 4.240 1.00 65.20 H new ATOM 0 HG12 VAL A 21 9.310 -33.965 5.884 1.00 65.20 H new ATOM 0 HG13 VAL A 21 7.716 -33.834 5.104 1.00 65.20 H new ATOM 0 HG21 VAL A 21 8.816 -33.059 2.327 1.00 72.31 H new ATOM 0 HG22 VAL A 21 7.453 -32.226 3.113 1.00 72.31 H new ATOM 0 HG23 VAL A 21 8.875 -31.298 2.579 1.00 72.31 H new ATOM 314 N GLU A 22 6.696 -32.057 6.262 1.00 2.41 N ATOM 315 CA GLU A 22 5.248 -32.066 6.436 1.00 5.53 C ATOM 316 C GLU A 22 4.750 -30.706 6.918 1.00 41.02 C ATOM 317 O GLU A 22 3.833 -30.127 6.335 1.00 60.21 O ATOM 318 CB GLU A 22 4.839 -33.153 7.432 1.00 51.12 C ATOM 319 CG GLU A 22 3.788 -34.108 6.891 1.00 24.54 C ATOM 320 CD GLU A 22 2.949 -34.733 7.989 1.00 74.35 C ATOM 321 OE1 GLU A 22 2.752 -34.077 9.032 1.00 34.13 O ATOM 322 OE2 GLU A 22 2.488 -35.879 7.802 1.00 22.34 O ATOM 0 H GLU A 22 7.195 -32.729 6.845 1.00 2.41 H new ATOM 0 HA GLU A 22 4.792 -32.279 5.469 1.00 5.53 H new ATOM 0 HB2 GLU A 22 5.723 -33.723 7.719 1.00 51.12 H new ATOM 0 HB3 GLU A 22 4.457 -32.680 8.337 1.00 51.12 H new ATOM 0 HG2 GLU A 22 3.136 -33.572 6.201 1.00 24.54 H new ATOM 0 HG3 GLU A 22 4.278 -34.896 6.320 1.00 24.54 H new ATOM 329 N ARG A 23 5.361 -30.203 7.986 1.00 54.23 N ATOM 330 CA ARG A 23 4.978 -28.913 8.547 1.00 4.22 C ATOM 331 C ARG A 23 5.506 -27.768 7.687 1.00 12.24 C ATOM 332 O ARG A 23 4.863 -26.726 7.563 1.00 74.00 O ATOM 333 CB ARG A 23 5.508 -28.778 9.976 1.00 11.50 C ATOM 334 CG ARG A 23 4.531 -29.260 11.036 1.00 61.32 C ATOM 335 CD ARG A 23 3.406 -28.261 11.253 1.00 2.44 C ATOM 336 NE ARG A 23 2.829 -28.368 12.591 1.00 61.44 N ATOM 337 CZ ARG A 23 2.069 -29.385 12.983 1.00 1.33 C ATOM 338 NH1 ARG A 23 1.796 -30.375 12.145 1.00 24.44 N ATOM 339 NH2 ARG A 23 1.581 -29.411 14.217 1.00 75.53 N ATOM 0 H ARG A 23 6.123 -30.669 8.480 1.00 54.23 H new ATOM 0 HA ARG A 23 3.889 -28.860 8.563 1.00 4.22 H new ATOM 0 HB2 ARG A 23 6.436 -29.343 10.065 1.00 11.50 H new ATOM 0 HB3 ARG A 23 5.752 -27.733 10.167 1.00 11.50 H new ATOM 0 HG2 ARG A 23 4.113 -30.221 10.737 1.00 61.32 H new ATOM 0 HG3 ARG A 23 5.061 -29.422 11.974 1.00 61.32 H new ATOM 0 HD2 ARG A 23 3.785 -27.250 11.101 1.00 2.44 H new ATOM 0 HD3 ARG A 23 2.627 -28.425 10.508 1.00 2.44 H new ATOM 0 HE ARG A 23 3.020 -27.622 13.260 1.00 61.44 H new ATOM 0 HH11 ARG A 23 2.170 -30.358 11.196 1.00 24.44 H new ATOM 0 HH12 ARG A 23 1.212 -31.154 12.449 1.00 24.44 H new ATOM 0 HH21 ARG A 23 1.789 -28.650 14.864 1.00 75.53 H new ATOM 0 HH22 ARG A 23 0.998 -30.191 14.518 1.00 75.53 H new ATOM 353 N GLN A 24 6.680 -27.970 7.097 1.00 15.34 N ATOM 354 CA GLN A 24 7.293 -26.954 6.251 1.00 42.53 C ATOM 355 C GLN A 24 6.358 -26.555 5.114 1.00 50.02 C ATOM 356 O GLN A 24 5.918 -25.408 5.032 1.00 30.12 O ATOM 357 CB GLN A 24 8.618 -27.465 5.682 1.00 74.42 C ATOM 358 CG GLN A 24 9.652 -26.372 5.470 1.00 2.25 C ATOM 359 CD GLN A 24 10.557 -26.185 6.672 1.00 2.51 C ATOM 360 OE1 GLN A 24 11.724 -26.576 6.652 1.00 65.13 O ATOM 361 NE2 GLN A 24 10.023 -25.583 7.728 1.00 15.13 N ATOM 0 H GLN A 24 7.225 -28.827 7.189 1.00 15.34 H new ATOM 0 HA GLN A 24 7.485 -26.074 6.865 1.00 42.53 H new ATOM 0 HB2 GLN A 24 9.028 -28.215 6.358 1.00 74.42 H new ATOM 0 HB3 GLN A 24 8.427 -27.962 4.731 1.00 74.42 H new ATOM 0 HG2 GLN A 24 10.258 -26.615 4.597 1.00 2.25 H new ATOM 0 HG3 GLN A 24 9.143 -25.433 5.253 1.00 2.25 H new ATOM 0 HE21 GLN A 24 9.051 -25.275 7.702 1.00 15.13 H new ATOM 0 HE22 GLN A 24 10.585 -25.429 8.565 1.00 15.13 H new ATOM 370 N ARG A 25 6.059 -27.509 4.238 1.00 32.03 N ATOM 371 CA ARG A 25 5.177 -27.257 3.105 1.00 41.30 C ATOM 372 C ARG A 25 3.818 -26.747 3.576 1.00 3.23 C ATOM 373 O ARG A 25 3.347 -25.701 3.129 1.00 63.15 O ATOM 374 CB ARG A 25 4.997 -28.531 2.278 1.00 33.23 C ATOM 375 CG ARG A 25 4.208 -28.319 0.996 1.00 24.02 C ATOM 376 CD ARG A 25 4.491 -29.415 -0.019 1.00 72.23 C ATOM 377 NE ARG A 25 3.409 -29.554 -0.991 1.00 10.55 N ATOM 378 CZ ARG A 25 3.201 -28.698 -1.986 1.00 31.44 C ATOM 379 NH1 ARG A 25 3.997 -27.649 -2.140 1.00 71.50 N ATOM 380 NH2 ARG A 25 2.195 -28.892 -2.829 1.00 60.20 N ATOM 0 H ARG A 25 6.415 -28.463 4.291 1.00 32.03 H new ATOM 0 HA ARG A 25 5.637 -26.490 2.482 1.00 41.30 H new ATOM 0 HB2 ARG A 25 5.979 -28.933 2.028 1.00 33.23 H new ATOM 0 HB3 ARG A 25 4.491 -29.280 2.886 1.00 33.23 H new ATOM 0 HG2 ARG A 25 3.142 -28.298 1.223 1.00 24.02 H new ATOM 0 HG3 ARG A 25 4.462 -27.350 0.567 1.00 24.02 H new ATOM 0 HD2 ARG A 25 5.422 -29.193 -0.542 1.00 72.23 H new ATOM 0 HD3 ARG A 25 4.635 -30.362 0.501 1.00 72.23 H new ATOM 0 HE ARG A 25 2.779 -30.351 -0.901 1.00 10.55 H new ATOM 0 HH11 ARG A 25 4.772 -27.497 -1.494 1.00 71.50 H new ATOM 0 HH12 ARG A 25 3.835 -26.994 -2.905 1.00 71.50 H new ATOM 0 HH21 ARG A 25 1.581 -29.698 -2.713 1.00 60.20 H new ATOM 0 HH22 ARG A 25 2.036 -28.235 -3.593 1.00 60.20 H new ATOM 394 N ARG A 26 3.194 -27.493 4.482 1.00 53.34 N ATOM 395 CA ARG A 26 1.889 -27.117 5.012 1.00 34.11 C ATOM 396 C ARG A 26 1.907 -25.684 5.536 1.00 75.02 C ATOM 397 O ARG A 26 0.911 -24.965 5.443 1.00 30.21 O ATOM 398 CB ARG A 26 1.474 -28.075 6.131 1.00 62.05 C ATOM 399 CG ARG A 26 0.952 -29.410 5.626 1.00 35.24 C ATOM 400 CD ARG A 26 -0.412 -29.262 4.969 1.00 64.44 C ATOM 401 NE ARG A 26 -1.082 -30.549 4.804 1.00 33.30 N ATOM 402 CZ ARG A 26 -2.187 -30.716 4.085 1.00 0.43 C ATOM 403 NH1 ARG A 26 -2.742 -29.682 3.468 1.00 41.04 N ATOM 404 NH2 ARG A 26 -2.739 -31.918 3.983 1.00 64.10 N ATOM 0 H ARG A 26 3.571 -28.360 4.864 1.00 53.34 H new ATOM 0 HA ARG A 26 1.164 -27.180 4.201 1.00 34.11 H new ATOM 0 HB2 ARG A 26 2.330 -28.252 6.783 1.00 62.05 H new ATOM 0 HB3 ARG A 26 0.704 -27.599 6.738 1.00 62.05 H new ATOM 0 HG2 ARG A 26 1.658 -29.831 4.910 1.00 35.24 H new ATOM 0 HG3 ARG A 26 0.883 -30.113 6.456 1.00 35.24 H new ATOM 0 HD2 ARG A 26 -1.036 -28.603 5.573 1.00 64.44 H new ATOM 0 HD3 ARG A 26 -0.296 -28.786 3.995 1.00 64.44 H new ATOM 0 HE ARG A 26 -0.680 -31.365 5.266 1.00 33.30 H new ATOM 0 HH11 ARG A 26 -2.321 -28.756 3.545 1.00 41.04 H new ATOM 0 HH12 ARG A 26 -3.590 -29.812 2.917 1.00 41.04 H new ATOM 0 HH21 ARG A 26 -2.315 -32.716 4.457 1.00 64.10 H new ATOM 0 HH22 ARG A 26 -3.587 -32.044 3.431 1.00 64.10 H new ATOM 418 N CYS A 27 3.045 -25.275 6.087 1.00 75.14 N ATOM 419 CA CYS A 27 3.193 -23.929 6.626 1.00 10.13 C ATOM 420 C CYS A 27 3.239 -22.895 5.505 1.00 74.22 C ATOM 421 O CYS A 27 2.607 -21.843 5.592 1.00 1.43 O ATOM 422 CB CYS A 27 4.463 -23.834 7.474 1.00 20.12 C ATOM 423 SG CYS A 27 4.798 -22.167 8.127 1.00 44.30 S ATOM 0 H CYS A 27 3.878 -25.857 6.172 1.00 75.14 H new ATOM 0 HA CYS A 27 2.327 -23.719 7.254 1.00 10.13 H new ATOM 0 HB2 CYS A 27 4.383 -24.530 8.309 1.00 20.12 H new ATOM 0 HB3 CYS A 27 5.314 -24.155 6.872 1.00 20.12 H new ATOM 428 N GLN A 28 3.990 -23.204 4.453 1.00 74.43 N ATOM 429 CA GLN A 28 4.118 -22.302 3.315 1.00 73.15 C ATOM 430 C GLN A 28 2.746 -21.891 2.789 1.00 44.02 C ATOM 431 O GLN A 28 2.552 -20.754 2.359 1.00 31.31 O ATOM 432 CB GLN A 28 4.927 -22.966 2.199 1.00 73.11 C ATOM 433 CG GLN A 28 6.429 -22.781 2.344 1.00 74.41 C ATOM 434 CD GLN A 28 7.201 -23.325 1.158 1.00 54.32 C ATOM 435 OE1 GLN A 28 7.460 -22.609 0.190 1.00 15.41 O ATOM 436 NE2 GLN A 28 7.573 -24.597 1.226 1.00 23.44 N ATOM 0 H GLN A 28 4.519 -24.072 4.365 1.00 74.43 H new ATOM 0 HA GLN A 28 4.642 -21.407 3.650 1.00 73.15 H new ATOM 0 HB2 GLN A 28 4.701 -24.032 2.182 1.00 73.11 H new ATOM 0 HB3 GLN A 28 4.610 -22.558 1.239 1.00 73.11 H new ATOM 0 HG2 GLN A 28 6.651 -21.720 2.462 1.00 74.41 H new ATOM 0 HG3 GLN A 28 6.767 -23.280 3.252 1.00 74.41 H new ATOM 0 HE21 GLN A 28 7.337 -25.154 2.047 1.00 23.44 H new ATOM 0 HE22 GLN A 28 8.095 -25.018 0.457 1.00 23.44 H new ATOM 445 N GLN A 29 1.800 -22.823 2.826 1.00 71.41 N ATOM 446 CA GLN A 29 0.447 -22.557 2.352 1.00 70.22 C ATOM 447 C GLN A 29 -0.325 -21.708 3.357 1.00 62.24 C ATOM 448 O GLN A 29 -1.105 -20.834 2.977 1.00 23.53 O ATOM 449 CB GLN A 29 -0.295 -23.871 2.099 1.00 13.44 C ATOM 450 CG GLN A 29 0.068 -24.531 0.779 1.00 52.40 C ATOM 451 CD GLN A 29 -0.588 -23.857 -0.410 1.00 43.52 C ATOM 452 OE1 GLN A 29 0.037 -23.057 -1.107 1.00 43.05 O ATOM 453 NE2 GLN A 29 -1.854 -24.176 -0.648 1.00 73.54 N ATOM 0 H GLN A 29 1.945 -23.769 3.179 1.00 71.41 H new ATOM 0 HA GLN A 29 0.519 -22.003 1.416 1.00 70.22 H new ATOM 0 HB2 GLN A 29 -0.079 -24.563 2.913 1.00 13.44 H new ATOM 0 HB3 GLN A 29 -1.368 -23.682 2.118 1.00 13.44 H new ATOM 0 HG2 GLN A 29 1.150 -24.510 0.652 1.00 52.40 H new ATOM 0 HG3 GLN A 29 -0.229 -25.579 0.807 1.00 52.40 H new ATOM 0 HE21 GLN A 29 -2.334 -24.844 -0.045 1.00 73.54 H new ATOM 0 HE22 GLN A 29 -2.347 -23.753 -1.434 1.00 73.54 H new ATOM 462 N VAL A 30 -0.102 -21.971 4.640 1.00 33.25 N ATOM 463 CA VAL A 30 -0.776 -21.231 5.700 1.00 13.15 C ATOM 464 C VAL A 30 -0.356 -19.766 5.700 1.00 5.44 C ATOM 465 O VAL A 30 -1.197 -18.867 5.717 1.00 41.42 O ATOM 466 CB VAL A 30 -0.481 -21.838 7.085 1.00 62.43 C ATOM 467 CG1 VAL A 30 -1.181 -21.044 8.177 1.00 60.51 C ATOM 468 CG2 VAL A 30 -0.900 -23.300 7.125 1.00 63.32 C ATOM 0 H VAL A 30 0.540 -22.691 4.971 1.00 33.25 H new ATOM 0 HA VAL A 30 -1.846 -21.300 5.502 1.00 13.15 H new ATOM 0 HB VAL A 30 0.593 -21.786 7.264 1.00 62.43 H new ATOM 0 HG11 VAL A 30 -0.961 -21.488 9.148 1.00 60.51 H new ATOM 0 HG12 VAL A 30 -0.827 -20.013 8.161 1.00 60.51 H new ATOM 0 HG13 VAL A 30 -2.257 -21.061 8.006 1.00 60.51 H new ATOM 0 HG21 VAL A 30 -0.685 -23.713 8.110 1.00 63.32 H new ATOM 0 HG22 VAL A 30 -1.969 -23.378 6.924 1.00 63.32 H new ATOM 0 HG23 VAL A 30 -0.347 -23.858 6.369 1.00 63.32 H new ATOM 478 N CYS A 31 0.952 -19.531 5.681 1.00 23.34 N ATOM 479 CA CYS A 31 1.487 -18.175 5.679 1.00 13.10 C ATOM 480 C CYS A 31 1.047 -17.419 4.428 1.00 32.15 C ATOM 481 O CYS A 31 0.816 -16.211 4.471 1.00 74.31 O ATOM 482 CB CYS A 31 3.014 -18.206 5.758 1.00 23.15 C ATOM 483 SG CYS A 31 3.664 -18.815 7.348 1.00 71.44 S ATOM 0 H CYS A 31 1.662 -20.264 5.667 1.00 23.34 H new ATOM 0 HA CYS A 31 1.095 -17.656 6.554 1.00 13.10 H new ATOM 0 HB2 CYS A 31 3.396 -18.837 4.956 1.00 23.15 H new ATOM 0 HB3 CYS A 31 3.397 -17.201 5.582 1.00 23.15 H new ATOM 488 N GLU A 32 0.933 -18.140 3.317 1.00 5.12 N ATOM 489 CA GLU A 32 0.522 -17.537 2.055 1.00 51.10 C ATOM 490 C GLU A 32 -0.955 -17.154 2.091 1.00 2.30 C ATOM 491 O GLU A 32 -1.333 -16.054 1.687 1.00 1.34 O ATOM 492 CB GLU A 32 0.782 -18.500 0.895 1.00 32.41 C ATOM 493 CG GLU A 32 2.163 -18.353 0.279 1.00 52.41 C ATOM 494 CD GLU A 32 2.305 -19.115 -1.024 1.00 30.41 C ATOM 495 OE1 GLU A 32 1.717 -20.212 -1.136 1.00 2.22 O ATOM 496 OE2 GLU A 32 3.004 -18.617 -1.931 1.00 15.11 O ATOM 0 H GLU A 32 1.119 -19.142 3.265 1.00 5.12 H new ATOM 0 HA GLU A 32 1.111 -16.632 1.905 1.00 51.10 H new ATOM 0 HB2 GLU A 32 0.659 -19.523 1.249 1.00 32.41 H new ATOM 0 HB3 GLU A 32 0.030 -18.337 0.123 1.00 32.41 H new ATOM 0 HG2 GLU A 32 2.367 -17.297 0.102 1.00 52.41 H new ATOM 0 HG3 GLU A 32 2.912 -18.708 0.987 1.00 52.41 H new ATOM 503 N LYS A 33 -1.786 -18.069 2.577 1.00 62.51 N ATOM 504 CA LYS A 33 -3.221 -17.830 2.667 1.00 12.34 C ATOM 505 C LYS A 33 -3.510 -16.536 3.421 1.00 13.42 C ATOM 506 O LYS A 33 -4.410 -15.780 3.054 1.00 72.11 O ATOM 507 CB LYS A 33 -3.912 -19.004 3.365 1.00 53.24 C ATOM 508 CG LYS A 33 -5.384 -18.760 3.651 1.00 21.22 C ATOM 509 CD LYS A 33 -6.019 -19.948 4.354 1.00 73.45 C ATOM 510 CE LYS A 33 -6.549 -20.968 3.356 1.00 5.32 C ATOM 511 NZ LYS A 33 -5.490 -21.920 2.922 1.00 65.22 N ATOM 0 H LYS A 33 -1.490 -18.985 2.915 1.00 62.51 H new ATOM 0 HA LYS A 33 -3.613 -17.736 1.654 1.00 12.34 H new ATOM 0 HB2 LYS A 33 -3.814 -19.894 2.744 1.00 53.24 H new ATOM 0 HB3 LYS A 33 -3.398 -19.212 4.303 1.00 53.24 H new ATOM 0 HG2 LYS A 33 -5.493 -17.869 4.270 1.00 21.22 H new ATOM 0 HG3 LYS A 33 -5.910 -18.565 2.716 1.00 21.22 H new ATOM 0 HD2 LYS A 33 -5.285 -20.422 5.005 1.00 73.45 H new ATOM 0 HD3 LYS A 33 -6.834 -19.603 4.991 1.00 73.45 H new ATOM 0 HE2 LYS A 33 -7.373 -21.522 3.806 1.00 5.32 H new ATOM 0 HE3 LYS A 33 -6.951 -20.450 2.485 1.00 5.32 H new ATOM 0 HZ1 LYS A 33 -5.863 -22.891 2.951 1.00 65.22 H new ATOM 0 HZ2 LYS A 33 -5.194 -21.691 1.952 1.00 65.22 H new ATOM 0 HZ3 LYS A 33 -4.672 -21.844 3.560 1.00 65.22 H new ATOM 525 N ARG A 34 -2.741 -16.286 4.476 1.00 42.24 N ATOM 526 CA ARG A 34 -2.915 -15.083 5.280 1.00 4.44 C ATOM 527 C ARG A 34 -2.519 -13.838 4.491 1.00 61.43 C ATOM 528 O ARG A 34 -3.179 -12.802 4.572 1.00 13.15 O ATOM 529 CB ARG A 34 -2.081 -15.174 6.560 1.00 61.32 C ATOM 530 CG ARG A 34 -2.609 -16.191 7.559 1.00 4.21 C ATOM 531 CD ARG A 34 -1.643 -16.386 8.717 1.00 21.44 C ATOM 532 NE ARG A 34 -2.224 -17.197 9.784 1.00 74.32 N ATOM 533 CZ ARG A 34 -3.054 -16.717 10.703 1.00 53.10 C ATOM 534 NH1 ARG A 34 -3.399 -15.437 10.686 1.00 43.43 N ATOM 535 NH2 ARG A 34 -3.542 -17.518 11.642 1.00 50.22 N ATOM 0 H ARG A 34 -1.992 -16.901 4.793 1.00 42.24 H new ATOM 0 HA ARG A 34 -3.969 -15.004 5.545 1.00 4.44 H new ATOM 0 HB2 ARG A 34 -1.055 -15.433 6.298 1.00 61.32 H new ATOM 0 HB3 ARG A 34 -2.050 -14.193 7.034 1.00 61.32 H new ATOM 0 HG2 ARG A 34 -3.575 -15.860 7.941 1.00 4.21 H new ATOM 0 HG3 ARG A 34 -2.774 -17.144 7.057 1.00 4.21 H new ATOM 0 HD2 ARG A 34 -0.733 -16.863 8.353 1.00 21.44 H new ATOM 0 HD3 ARG A 34 -1.355 -15.414 9.117 1.00 21.44 H new ATOM 0 HE ARG A 34 -1.979 -18.186 9.826 1.00 74.32 H new ATOM 0 HH11 ARG A 34 -3.027 -14.818 9.966 1.00 43.43 H new ATOM 0 HH12 ARG A 34 -4.037 -15.071 11.393 1.00 43.43 H new ATOM 0 HH21 ARG A 34 -3.280 -18.504 11.658 1.00 50.22 H new ATOM 0 HH22 ARG A 34 -4.179 -17.148 12.347 1.00 50.22 H new ATOM 549 N LEU A 35 -1.437 -13.948 3.727 1.00 34.02 N ATOM 550 CA LEU A 35 -0.953 -12.832 2.923 1.00 44.15 C ATOM 551 C LEU A 35 -1.973 -12.445 1.857 1.00 61.44 C ATOM 552 O LEU A 35 -2.421 -11.300 1.799 1.00 72.34 O ATOM 553 CB LEU A 35 0.379 -13.194 2.263 1.00 41.14 C ATOM 554 CG LEU A 35 0.947 -12.163 1.287 1.00 53.34 C ATOM 555 CD1 LEU A 35 1.622 -11.029 2.042 1.00 44.55 C ATOM 556 CD2 LEU A 35 1.924 -12.821 0.323 1.00 34.24 C ATOM 0 H LEU A 35 -0.879 -14.798 3.648 1.00 34.02 H new ATOM 0 HA LEU A 35 -0.805 -11.978 3.584 1.00 44.15 H new ATOM 0 HB2 LEU A 35 1.116 -13.366 3.048 1.00 41.14 H new ATOM 0 HB3 LEU A 35 0.254 -14.137 1.731 1.00 41.14 H new ATOM 0 HG LEU A 35 0.123 -11.747 0.708 1.00 53.34 H new ATOM 0 HD11 LEU A 35 2.020 -10.305 1.331 1.00 44.55 H new ATOM 0 HD12 LEU A 35 0.895 -10.539 2.690 1.00 44.55 H new ATOM 0 HD13 LEU A 35 2.436 -11.429 2.647 1.00 44.55 H new ATOM 0 HD21 LEU A 35 2.318 -12.072 -0.364 1.00 34.24 H new ATOM 0 HD22 LEU A 35 2.745 -13.266 0.885 1.00 34.24 H new ATOM 0 HD23 LEU A 35 1.409 -13.597 -0.243 1.00 34.24 H new ATOM 568 N ARG A 36 -2.337 -13.409 1.016 1.00 10.35 N ATOM 569 CA ARG A 36 -3.305 -13.169 -0.047 1.00 34.43 C ATOM 570 C ARG A 36 -4.595 -12.578 0.515 1.00 20.24 C ATOM 571 O ARG A 36 -5.226 -11.730 -0.115 1.00 22.14 O ATOM 572 CB ARG A 36 -3.610 -14.471 -0.790 1.00 73.04 C ATOM 573 CG ARG A 36 -4.206 -15.553 0.095 1.00 30.21 C ATOM 574 CD ARG A 36 -4.416 -16.849 -0.673 1.00 42.31 C ATOM 575 NE ARG A 36 -3.186 -17.313 -1.309 1.00 61.12 N ATOM 576 CZ ARG A 36 -3.157 -18.227 -2.272 1.00 64.53 C ATOM 577 NH1 ARG A 36 -4.284 -18.772 -2.708 1.00 70.23 N ATOM 578 NH2 ARG A 36 -1.998 -18.598 -2.802 1.00 22.32 N ATOM 0 H ARG A 36 -1.976 -14.362 1.051 1.00 10.35 H new ATOM 0 HA ARG A 36 -2.871 -12.452 -0.745 1.00 34.43 H new ATOM 0 HB2 ARG A 36 -4.301 -14.260 -1.606 1.00 73.04 H new ATOM 0 HB3 ARG A 36 -2.691 -14.847 -1.239 1.00 73.04 H new ATOM 0 HG2 ARG A 36 -3.546 -15.735 0.944 1.00 30.21 H new ATOM 0 HG3 ARG A 36 -5.158 -15.210 0.499 1.00 30.21 H new ATOM 0 HD2 ARG A 36 -4.785 -17.617 0.006 1.00 42.31 H new ATOM 0 HD3 ARG A 36 -5.183 -16.700 -1.433 1.00 42.31 H new ATOM 0 HE ARG A 36 -2.301 -16.913 -0.997 1.00 61.12 H new ATOM 0 HH11 ARG A 36 -5.177 -18.490 -2.304 1.00 70.23 H new ATOM 0 HH12 ARG A 36 -4.258 -19.474 -3.448 1.00 70.23 H new ATOM 0 HH21 ARG A 36 -1.128 -18.181 -2.470 1.00 22.32 H new ATOM 0 HH22 ARG A 36 -1.977 -19.300 -3.542 1.00 22.32 H new ATOM 592 N GLU A 37 -4.980 -13.033 1.704 1.00 43.11 N ATOM 593 CA GLU A 37 -6.195 -12.549 2.349 1.00 24.52 C ATOM 594 C GLU A 37 -6.024 -11.108 2.819 1.00 54.53 C ATOM 595 O GLU A 37 -6.998 -10.363 2.935 1.00 4.52 O ATOM 596 CB GLU A 37 -6.559 -13.444 3.536 1.00 61.11 C ATOM 597 CG GLU A 37 -7.461 -14.609 3.165 1.00 33.14 C ATOM 598 CD GLU A 37 -8.921 -14.209 3.070 1.00 61.01 C ATOM 599 OE1 GLU A 37 -9.379 -13.430 3.932 1.00 74.11 O ATOM 600 OE2 GLU A 37 -9.604 -14.675 2.134 1.00 13.44 O ATOM 0 H GLU A 37 -4.469 -13.735 2.239 1.00 43.11 H new ATOM 0 HA GLU A 37 -7.002 -12.581 1.617 1.00 24.52 H new ATOM 0 HB2 GLU A 37 -5.643 -13.832 3.982 1.00 61.11 H new ATOM 0 HB3 GLU A 37 -7.053 -12.841 4.297 1.00 61.11 H new ATOM 0 HG2 GLU A 37 -7.139 -15.023 2.210 1.00 33.14 H new ATOM 0 HG3 GLU A 37 -7.352 -15.399 3.908 1.00 33.14 H new ATOM 607 N ARG A 38 -4.781 -10.722 3.087 1.00 14.33 N ATOM 608 CA ARG A 38 -4.483 -9.370 3.546 1.00 70.31 C ATOM 609 C ARG A 38 -4.422 -8.399 2.371 1.00 44.30 C ATOM 610 O ARG A 38 -5.097 -7.370 2.368 1.00 32.34 O ATOM 611 CB ARG A 38 -3.157 -9.349 4.309 1.00 14.11 C ATOM 612 CG ARG A 38 -2.800 -7.982 4.871 1.00 61.45 C ATOM 613 CD ARG A 38 -3.545 -7.700 6.165 1.00 14.34 C ATOM 614 NE ARG A 38 -3.721 -6.268 6.395 1.00 61.13 N ATOM 615 CZ ARG A 38 -4.544 -5.766 7.309 1.00 44.44 C ATOM 616 NH1 ARG A 38 -5.262 -6.575 8.075 1.00 1.51 N ATOM 617 NH2 ARG A 38 -4.648 -4.451 7.458 1.00 74.34 N ATOM 0 H ARG A 38 -3.964 -11.326 2.994 1.00 14.33 H new ATOM 0 HA ARG A 38 -5.284 -9.054 4.215 1.00 70.31 H new ATOM 0 HB2 ARG A 38 -3.207 -10.067 5.127 1.00 14.11 H new ATOM 0 HB3 ARG A 38 -2.359 -9.679 3.644 1.00 14.11 H new ATOM 0 HG2 ARG A 38 -1.726 -7.930 5.050 1.00 61.45 H new ATOM 0 HG3 ARG A 38 -3.039 -7.212 4.137 1.00 61.45 H new ATOM 0 HD2 ARG A 38 -4.521 -8.185 6.134 1.00 14.34 H new ATOM 0 HD3 ARG A 38 -2.998 -8.137 7.001 1.00 14.34 H new ATOM 0 HE ARG A 38 -3.182 -5.618 5.822 1.00 61.13 H new ATOM 0 HH11 ARG A 38 -5.183 -7.586 7.964 1.00 1.51 H new ATOM 0 HH12 ARG A 38 -5.893 -6.187 8.776 1.00 1.51 H new ATOM 0 HH21 ARG A 38 -4.096 -3.826 6.871 1.00 74.34 H new ATOM 0 HH22 ARG A 38 -5.280 -4.066 8.160 1.00 74.34 H new ATOM 631 N GLU A 39 -3.607 -8.733 1.375 1.00 4.22 N ATOM 632 CA GLU A 39 -3.457 -7.889 0.196 1.00 44.42 C ATOM 633 C GLU A 39 -4.793 -7.708 -0.518 1.00 34.13 C ATOM 634 O GLU A 39 -5.016 -6.707 -1.198 1.00 34.52 O ATOM 635 CB GLU A 39 -2.431 -8.494 -0.765 1.00 1.11 C ATOM 636 CG GLU A 39 -2.946 -9.707 -1.520 1.00 75.32 C ATOM 637 CD GLU A 39 -3.654 -9.335 -2.809 1.00 31.13 C ATOM 638 OE1 GLU A 39 -3.122 -8.484 -3.552 1.00 72.24 O ATOM 639 OE2 GLU A 39 -4.739 -9.894 -3.073 1.00 41.23 O ATOM 0 H GLU A 39 -3.041 -9.582 1.361 1.00 4.22 H new ATOM 0 HA GLU A 39 -3.105 -6.911 0.524 1.00 44.42 H new ATOM 0 HB2 GLU A 39 -2.125 -7.733 -1.483 1.00 1.11 H new ATOM 0 HB3 GLU A 39 -1.542 -8.777 -0.202 1.00 1.11 H new ATOM 0 HG2 GLU A 39 -2.111 -10.370 -1.747 1.00 75.32 H new ATOM 0 HG3 GLU A 39 -3.631 -10.264 -0.881 1.00 75.32 H new