USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 363 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 1 GLU N :NH3+ -169:sc= -0.168 (180deg=-0.372) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00412) USER MOD Single : A 21 LYS NZ :NH3+ 178:sc= 0.123 (180deg=0.122) USER MOD Single : B 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.0378) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.400 -3.079 3.118 1.00 11.00 N ATOM 2 CA GLU A 1 15.727 -1.883 3.592 1.00 43.05 C ATOM 3 C GLU A 1 14.923 -1.241 2.459 1.00 71.24 C ATOM 4 O GLU A 1 14.039 -0.422 2.707 1.00 31.01 O ATOM 5 CB GLU A 1 16.727 -0.888 4.185 1.00 13.33 C ATOM 6 CG GLU A 1 16.507 -0.719 5.690 1.00 21.41 C ATOM 7 CD GLU A 1 17.774 -0.203 6.375 1.00 62.53 C ATOM 8 OE1 GLU A 1 18.848 -0.774 6.086 1.00 32.22 O ATOM 9 OE2 GLU A 1 17.640 0.751 7.172 1.00 22.32 O ATOM 0 H1 GLU A 1 16.786 -3.605 3.928 1.00 11.00 H new ATOM 0 H2 GLU A 1 15.722 -3.680 2.607 1.00 11.00 H new ATOM 0 H3 GLU A 1 17.175 -2.811 2.479 1.00 11.00 H new ATOM 0 HA GLU A 1 15.036 -2.170 4.385 1.00 43.05 H new ATOM 0 HB2 GLU A 1 17.744 -1.235 3.999 1.00 13.33 H new ATOM 0 HB3 GLU A 1 16.623 0.077 3.688 1.00 13.33 H new ATOM 0 HG2 GLU A 1 15.686 -0.024 5.865 1.00 21.41 H new ATOM 0 HG3 GLU A 1 16.216 -1.674 6.128 1.00 21.41 H new ATOM 16 N ILE A 2 15.258 -1.639 1.240 1.00 3.41 N ATOM 17 CA ILE A 2 14.579 -1.112 0.069 1.00 15.24 C ATOM 18 C ILE A 2 13.369 -1.992 -0.251 1.00 54.03 C ATOM 19 O ILE A 2 12.439 -1.554 -0.927 1.00 62.15 O ATOM 20 CB ILE A 2 15.558 -0.967 -1.097 1.00 35.43 C ATOM 21 CG1 ILE A 2 16.240 -2.300 -1.411 1.00 71.01 C ATOM 22 CG2 ILE A 2 16.572 0.146 -0.827 1.00 50.32 C ATOM 23 CD1 ILE A 2 16.926 -2.257 -2.778 1.00 74.33 C ATOM 0 H ILE A 2 15.990 -2.320 1.038 1.00 3.41 H new ATOM 0 HA ILE A 2 14.202 -0.108 0.266 1.00 15.24 H new ATOM 0 HB ILE A 2 14.992 -0.679 -1.983 1.00 35.43 H new ATOM 0 HG12 ILE A 2 16.975 -2.527 -0.639 1.00 71.01 H new ATOM 0 HG13 ILE A 2 15.502 -3.102 -1.395 1.00 71.01 H new ATOM 0 HG21 ILE A 2 17.256 0.228 -1.672 1.00 50.32 H new ATOM 0 HG22 ILE A 2 16.047 1.092 -0.692 1.00 50.32 H new ATOM 0 HG23 ILE A 2 17.137 -0.087 0.076 1.00 50.32 H new ATOM 0 HD11 ILE A 2 17.403 -3.217 -2.976 1.00 74.33 H new ATOM 0 HD12 ILE A 2 16.185 -2.054 -3.551 1.00 74.33 H new ATOM 0 HD13 ILE A 2 17.680 -1.470 -2.782 1.00 74.33 H new ATOM 35 N ALA A 3 13.418 -3.217 0.250 1.00 51.51 N ATOM 36 CA ALA A 3 12.338 -4.163 0.027 1.00 62.23 C ATOM 37 C ALA A 3 11.106 -3.719 0.821 1.00 32.44 C ATOM 38 O ALA A 3 9.975 -3.966 0.407 1.00 33.23 O ATOM 39 CB ALA A 3 12.802 -5.570 0.409 1.00 43.12 C ATOM 0 H ALA A 3 14.190 -3.577 0.811 1.00 51.51 H new ATOM 0 HA ALA A 3 12.061 -4.187 -1.027 1.00 62.23 H new ATOM 0 HB1 ALA A 3 11.991 -6.279 0.241 1.00 43.12 H new ATOM 0 HB2 ALA A 3 13.660 -5.849 -0.203 1.00 43.12 H new ATOM 0 HB3 ALA A 3 13.086 -5.586 1.461 1.00 43.12 H new ATOM 45 N ALA A 4 11.369 -3.072 1.947 1.00 15.35 N ATOM 46 CA ALA A 4 10.296 -2.593 2.802 1.00 30.13 C ATOM 47 C ALA A 4 9.414 -1.625 2.011 1.00 32.14 C ATOM 48 O ALA A 4 8.213 -1.533 2.257 1.00 42.34 O ATOM 49 CB ALA A 4 10.892 -1.949 4.055 1.00 45.22 C ATOM 0 H ALA A 4 12.309 -2.868 2.287 1.00 15.35 H new ATOM 0 HA ALA A 4 9.666 -3.420 3.129 1.00 30.13 H new ATOM 0 HB1 ALA A 4 10.088 -1.589 4.697 1.00 45.22 H new ATOM 0 HB2 ALA A 4 11.486 -2.686 4.596 1.00 45.22 H new ATOM 0 HB3 ALA A 4 11.528 -1.112 3.767 1.00 45.22 H new ATOM 55 N LEU A 5 10.045 -0.929 1.077 1.00 64.22 N ATOM 56 CA LEU A 5 9.332 0.029 0.249 1.00 72.43 C ATOM 57 C LEU A 5 8.169 -0.675 -0.453 1.00 12.41 C ATOM 58 O LEU A 5 7.130 -0.066 -0.703 1.00 54.10 O ATOM 59 CB LEU A 5 10.296 0.730 -0.711 1.00 34.23 C ATOM 60 CG LEU A 5 10.349 0.170 -2.135 1.00 44.23 C ATOM 61 CD1 LEU A 5 9.196 0.713 -2.980 1.00 71.14 C ATOM 62 CD2 LEU A 5 11.710 0.441 -2.779 1.00 64.45 C ATOM 0 H LEU A 5 11.042 -1.009 0.875 1.00 64.22 H new ATOM 0 HA LEU A 5 8.902 0.818 0.865 1.00 72.43 H new ATOM 0 HB2 LEU A 5 10.021 1.783 -0.766 1.00 34.23 H new ATOM 0 HB3 LEU A 5 11.299 0.684 -0.286 1.00 34.23 H new ATOM 0 HG LEU A 5 10.227 -0.912 -2.083 1.00 44.23 H new ATOM 0 HD11 LEU A 5 9.257 0.300 -3.987 1.00 71.14 H new ATOM 0 HD12 LEU A 5 8.247 0.427 -2.527 1.00 71.14 H new ATOM 0 HD13 LEU A 5 9.261 1.800 -3.029 1.00 71.14 H new ATOM 0 HD21 LEU A 5 11.722 0.033 -3.790 1.00 64.45 H new ATOM 0 HD22 LEU A 5 11.886 1.516 -2.819 1.00 64.45 H new ATOM 0 HD23 LEU A 5 12.493 -0.033 -2.187 1.00 64.45 H new ATOM 74 N GLU A 6 8.383 -1.949 -0.750 1.00 43.22 N ATOM 75 CA GLU A 6 7.366 -2.743 -1.416 1.00 23.42 C ATOM 76 C GLU A 6 6.227 -3.069 -0.449 1.00 62.03 C ATOM 77 O GLU A 6 5.060 -3.079 -0.839 1.00 2.11 O ATOM 78 CB GLU A 6 7.967 -4.021 -2.006 1.00 10.11 C ATOM 79 CG GLU A 6 6.972 -4.716 -2.938 1.00 64.02 C ATOM 80 CD GLU A 6 7.058 -6.237 -2.796 1.00 64.00 C ATOM 81 OE1 GLU A 6 8.199 -6.730 -2.660 1.00 31.44 O ATOM 82 OE2 GLU A 6 5.982 -6.871 -2.825 1.00 33.45 O ATOM 0 H GLU A 6 9.246 -2.450 -0.541 1.00 43.22 H new ATOM 0 HA GLU A 6 6.959 -2.157 -2.240 1.00 23.42 H new ATOM 0 HB2 GLU A 6 8.877 -3.779 -2.555 1.00 10.11 H new ATOM 0 HB3 GLU A 6 8.251 -4.699 -1.201 1.00 10.11 H new ATOM 0 HG2 GLU A 6 5.960 -4.382 -2.709 1.00 64.02 H new ATOM 0 HG3 GLU A 6 7.175 -4.431 -3.970 1.00 64.02 H new ATOM 89 N LYS A 7 6.604 -3.327 0.794 1.00 4.31 N ATOM 90 CA LYS A 7 5.630 -3.651 1.821 1.00 74.04 C ATOM 91 C LYS A 7 4.874 -2.382 2.222 1.00 24.12 C ATOM 92 O LYS A 7 3.718 -2.448 2.637 1.00 22.43 O ATOM 93 CB LYS A 7 6.304 -4.362 2.996 1.00 25.02 C ATOM 94 CG LYS A 7 5.539 -5.630 3.382 1.00 2.04 C ATOM 95 CD LYS A 7 6.281 -6.882 2.909 1.00 53.13 C ATOM 96 CE LYS A 7 6.079 -8.041 3.888 1.00 31.42 C ATOM 97 NZ LYS A 7 7.344 -8.786 4.075 1.00 50.12 N ATOM 0 H LYS A 7 7.573 -3.318 1.113 1.00 4.31 H new ATOM 0 HA LYS A 7 4.892 -4.354 1.435 1.00 74.04 H new ATOM 0 HB2 LYS A 7 7.330 -4.618 2.731 1.00 25.02 H new ATOM 0 HB3 LYS A 7 6.355 -3.689 3.852 1.00 25.02 H new ATOM 0 HG2 LYS A 7 5.410 -5.666 4.464 1.00 2.04 H new ATOM 0 HG3 LYS A 7 4.542 -5.606 2.942 1.00 2.04 H new ATOM 0 HD2 LYS A 7 5.923 -7.170 1.920 1.00 53.13 H new ATOM 0 HD3 LYS A 7 7.345 -6.664 2.812 1.00 53.13 H new ATOM 0 HE2 LYS A 7 5.730 -7.658 4.847 1.00 31.42 H new ATOM 0 HE3 LYS A 7 5.307 -8.712 3.512 1.00 31.42 H new ATOM 0 HZ1 LYS A 7 7.190 -9.569 4.742 1.00 50.12 H new ATOM 0 HZ2 LYS A 7 7.661 -9.167 3.161 1.00 50.12 H new ATOM 0 HZ3 LYS A 7 8.071 -8.146 4.454 1.00 50.12 H new ATOM 111 N GLU A 8 5.559 -1.257 2.083 1.00 65.32 N ATOM 112 CA GLU A 8 4.969 0.026 2.425 1.00 52.02 C ATOM 113 C GLU A 8 3.880 0.395 1.415 1.00 61.45 C ATOM 114 O GLU A 8 2.765 0.746 1.799 1.00 14.35 O ATOM 115 CB GLU A 8 6.037 1.119 2.504 1.00 71.44 C ATOM 116 CG GLU A 8 6.040 1.784 3.881 1.00 4.20 C ATOM 117 CD GLU A 8 7.052 1.113 4.812 1.00 44.00 C ATOM 118 OE1 GLU A 8 8.246 1.463 4.698 1.00 21.13 O ATOM 119 OE2 GLU A 8 6.607 0.265 5.616 1.00 25.41 O ATOM 0 H GLU A 8 6.518 -1.207 1.738 1.00 65.32 H new ATOM 0 HA GLU A 8 4.511 -0.059 3.410 1.00 52.02 H new ATOM 0 HB2 GLU A 8 7.018 0.689 2.302 1.00 71.44 H new ATOM 0 HB3 GLU A 8 5.853 1.869 1.735 1.00 71.44 H new ATOM 0 HG2 GLU A 8 6.282 2.842 3.777 1.00 4.20 H new ATOM 0 HG3 GLU A 8 5.044 1.726 4.319 1.00 4.20 H new ATOM 126 N ILE A 9 4.242 0.305 0.143 1.00 50.33 N ATOM 127 CA ILE A 9 3.310 0.624 -0.924 1.00 65.31 C ATOM 128 C ILE A 9 2.229 -0.456 -0.994 1.00 14.54 C ATOM 129 O ILE A 9 1.072 -0.165 -1.292 1.00 35.14 O ATOM 130 CB ILE A 9 4.057 0.833 -2.243 1.00 40.33 C ATOM 131 CG1 ILE A 9 4.673 -0.477 -2.738 1.00 50.53 C ATOM 132 CG2 ILE A 9 5.101 1.945 -2.112 1.00 55.34 C ATOM 133 CD1 ILE A 9 3.722 -1.205 -3.688 1.00 30.54 C ATOM 0 H ILE A 9 5.168 0.016 -0.172 1.00 50.33 H new ATOM 0 HA ILE A 9 2.804 1.567 -0.717 1.00 65.31 H new ATOM 0 HB ILE A 9 3.337 1.155 -2.996 1.00 40.33 H new ATOM 0 HG12 ILE A 9 5.614 -0.271 -3.247 1.00 50.53 H new ATOM 0 HG13 ILE A 9 4.905 -1.118 -1.888 1.00 50.53 H new ATOM 0 HG21 ILE A 9 5.617 2.073 -3.063 1.00 55.34 H new ATOM 0 HG22 ILE A 9 4.607 2.877 -1.839 1.00 55.34 H new ATOM 0 HG23 ILE A 9 5.823 1.677 -1.340 1.00 55.34 H new ATOM 0 HD11 ILE A 9 4.184 -2.133 -4.025 1.00 30.54 H new ATOM 0 HD12 ILE A 9 2.791 -1.431 -3.168 1.00 30.54 H new ATOM 0 HD13 ILE A 9 3.512 -0.571 -4.549 1.00 30.54 H new ATOM 145 N ALA A 10 2.646 -1.683 -0.714 1.00 65.12 N ATOM 146 CA ALA A 10 1.729 -2.809 -0.741 1.00 31.12 C ATOM 147 C ALA A 10 0.584 -2.553 0.242 1.00 33.12 C ATOM 148 O ALA A 10 -0.534 -3.024 0.035 1.00 24.44 O ATOM 149 CB ALA A 10 2.492 -4.097 -0.425 1.00 2.31 C ATOM 0 H ALA A 10 3.607 -1.921 -0.467 1.00 65.12 H new ATOM 0 HA ALA A 10 1.292 -2.924 -1.733 1.00 31.12 H new ATOM 0 HB1 ALA A 10 1.804 -4.942 -0.445 1.00 2.31 H new ATOM 0 HB2 ALA A 10 3.274 -4.248 -1.169 1.00 2.31 H new ATOM 0 HB3 ALA A 10 2.942 -4.020 0.565 1.00 2.31 H new ATOM 155 N ALA A 11 0.903 -1.810 1.291 1.00 21.34 N ATOM 156 CA ALA A 11 -0.084 -1.485 2.306 1.00 54.35 C ATOM 157 C ALA A 11 -1.212 -0.668 1.672 1.00 11.21 C ATOM 158 O ALA A 11 -2.364 -1.098 1.660 1.00 52.44 O ATOM 159 CB ALA A 11 0.594 -0.746 3.460 1.00 10.43 C ATOM 0 H ALA A 11 1.832 -1.424 1.460 1.00 21.34 H new ATOM 0 HA ALA A 11 -0.526 -2.393 2.716 1.00 54.35 H new ATOM 0 HB1 ALA A 11 -0.147 -0.502 4.221 1.00 10.43 H new ATOM 0 HB2 ALA A 11 1.366 -1.381 3.895 1.00 10.43 H new ATOM 0 HB3 ALA A 11 1.047 0.173 3.088 1.00 10.43 H new ATOM 165 N LEU A 12 -0.841 0.496 1.162 1.00 24.42 N ATOM 166 CA LEU A 12 -1.806 1.378 0.527 1.00 30.01 C ATOM 167 C LEU A 12 -2.464 0.647 -0.645 1.00 61.34 C ATOM 168 O LEU A 12 -3.588 0.968 -1.028 1.00 73.44 O ATOM 169 CB LEU A 12 -1.146 2.700 0.134 1.00 44.45 C ATOM 170 CG LEU A 12 -0.712 3.603 1.292 1.00 25.24 C ATOM 171 CD1 LEU A 12 -1.830 3.743 2.327 1.00 2.11 C ATOM 172 CD2 LEU A 12 0.590 3.102 1.919 1.00 14.11 C ATOM 0 H LEU A 12 0.116 0.850 1.175 1.00 24.42 H new ATOM 0 HA LEU A 12 -2.600 1.640 1.226 1.00 30.01 H new ATOM 0 HB2 LEU A 12 -0.270 2.479 -0.476 1.00 44.45 H new ATOM 0 HB3 LEU A 12 -1.840 3.257 -0.495 1.00 44.45 H new ATOM 0 HG LEU A 12 -0.516 4.599 0.894 1.00 25.24 H new ATOM 0 HD11 LEU A 12 -1.496 4.389 3.139 1.00 2.11 H new ATOM 0 HD12 LEU A 12 -2.710 4.179 1.855 1.00 2.11 H new ATOM 0 HD13 LEU A 12 -2.082 2.760 2.726 1.00 2.11 H new ATOM 0 HD21 LEU A 12 0.876 3.761 2.739 1.00 14.11 H new ATOM 0 HD22 LEU A 12 0.445 2.091 2.300 1.00 14.11 H new ATOM 0 HD23 LEU A 12 1.378 3.097 1.166 1.00 14.11 H new ATOM 184 N GLU A 13 -1.736 -0.322 -1.181 1.00 21.41 N ATOM 185 CA GLU A 13 -2.235 -1.101 -2.302 1.00 42.25 C ATOM 186 C GLU A 13 -3.489 -1.876 -1.893 1.00 63.12 C ATOM 187 O GLU A 13 -4.414 -2.033 -2.689 1.00 43.20 O ATOM 188 CB GLU A 13 -1.157 -2.045 -2.837 1.00 63.02 C ATOM 189 CG GLU A 13 -1.338 -2.289 -4.336 1.00 64.42 C ATOM 190 CD GLU A 13 -1.416 -3.786 -4.643 1.00 43.33 C ATOM 191 OE1 GLU A 13 -0.412 -4.476 -4.362 1.00 54.12 O ATOM 192 OE2 GLU A 13 -2.479 -4.207 -5.149 1.00 12.01 O ATOM 0 H GLU A 13 -0.804 -0.585 -0.860 1.00 21.41 H new ATOM 0 HA GLU A 13 -2.502 -0.415 -3.106 1.00 42.25 H new ATOM 0 HB2 GLU A 13 -0.171 -1.620 -2.650 1.00 63.02 H new ATOM 0 HB3 GLU A 13 -1.201 -2.994 -2.302 1.00 63.02 H new ATOM 0 HG2 GLU A 13 -2.247 -1.796 -4.681 1.00 64.42 H new ATOM 0 HG3 GLU A 13 -0.507 -1.845 -4.883 1.00 64.42 H new ATOM 199 N LYS A 14 -3.480 -2.340 -0.652 1.00 32.20 N ATOM 200 CA LYS A 14 -4.605 -3.096 -0.127 1.00 53.11 C ATOM 201 C LYS A 14 -5.794 -2.155 0.078 1.00 12.43 C ATOM 202 O LYS A 14 -6.945 -2.588 0.045 1.00 45.23 O ATOM 203 CB LYS A 14 -4.197 -3.857 1.136 1.00 60.12 C ATOM 204 CG LYS A 14 -5.285 -4.848 1.554 1.00 43.05 C ATOM 205 CD LYS A 14 -5.006 -5.412 2.948 1.00 13.50 C ATOM 206 CE LYS A 14 -6.271 -5.398 3.810 1.00 60.32 C ATOM 207 NZ LYS A 14 -6.579 -4.020 4.255 1.00 10.24 N ATOM 0 H LYS A 14 -2.712 -2.207 0.005 1.00 32.20 H new ATOM 0 HA LYS A 14 -4.920 -3.857 -0.841 1.00 53.11 H new ATOM 0 HB2 LYS A 14 -3.263 -4.390 0.958 1.00 60.12 H new ATOM 0 HB3 LYS A 14 -4.012 -3.152 1.946 1.00 60.12 H new ATOM 0 HG2 LYS A 14 -6.256 -4.353 1.546 1.00 43.05 H new ATOM 0 HG3 LYS A 14 -5.337 -5.663 0.832 1.00 43.05 H new ATOM 0 HD2 LYS A 14 -4.631 -6.432 2.863 1.00 13.50 H new ATOM 0 HD3 LYS A 14 -4.226 -4.825 3.432 1.00 13.50 H new ATOM 0 HE2 LYS A 14 -7.110 -5.799 3.242 1.00 60.32 H new ATOM 0 HE3 LYS A 14 -6.135 -6.045 4.677 1.00 60.32 H new ATOM 0 HZ1 LYS A 14 -7.378 -4.040 4.920 1.00 10.24 H new ATOM 0 HZ2 LYS A 14 -5.746 -3.613 4.727 1.00 10.24 H new ATOM 0 HZ3 LYS A 14 -6.829 -3.437 3.431 1.00 10.24 H new ATOM 221 N GLU A 15 -5.474 -0.886 0.288 1.00 74.22 N ATOM 222 CA GLU A 15 -6.502 0.119 0.499 1.00 64.42 C ATOM 223 C GLU A 15 -7.165 0.488 -0.830 1.00 5.10 C ATOM 224 O GLU A 15 -8.389 0.482 -0.940 1.00 73.30 O ATOM 225 CB GLU A 15 -5.923 1.358 1.186 1.00 55.45 C ATOM 226 CG GLU A 15 -5.886 1.174 2.705 1.00 63.02 C ATOM 227 CD GLU A 15 -4.479 0.807 3.178 1.00 4.14 C ATOM 228 OE1 GLU A 15 -3.646 1.736 3.257 1.00 30.43 O ATOM 229 OE2 GLU A 15 -4.267 -0.395 3.451 1.00 63.43 O ATOM 0 H GLU A 15 -4.518 -0.531 0.316 1.00 74.22 H new ATOM 0 HA GLU A 15 -7.263 -0.300 1.158 1.00 64.42 H new ATOM 0 HB2 GLU A 15 -4.916 1.548 0.814 1.00 55.45 H new ATOM 0 HB3 GLU A 15 -6.525 2.232 0.936 1.00 55.45 H new ATOM 0 HG2 GLU A 15 -6.210 2.093 3.194 1.00 63.02 H new ATOM 0 HG3 GLU A 15 -6.587 0.393 2.998 1.00 63.02 H new ATOM 236 N ILE A 16 -6.325 0.803 -1.805 1.00 72.41 N ATOM 237 CA ILE A 16 -6.814 1.175 -3.122 1.00 31.12 C ATOM 238 C ILE A 16 -7.448 -0.047 -3.790 1.00 3.21 C ATOM 239 O ILE A 16 -8.373 0.088 -4.588 1.00 70.32 O ATOM 240 CB ILE A 16 -5.696 1.816 -3.948 1.00 41.34 C ATOM 241 CG1 ILE A 16 -4.628 0.785 -4.318 1.00 52.41 C ATOM 242 CG2 ILE A 16 -5.101 3.023 -3.220 1.00 32.13 C ATOM 243 CD1 ILE A 16 -4.973 0.087 -5.635 1.00 22.14 C ATOM 0 H ILE A 16 -5.309 0.808 -1.710 1.00 72.41 H new ATOM 0 HA ILE A 16 -7.592 1.933 -3.039 1.00 31.12 H new ATOM 0 HB ILE A 16 -6.126 2.182 -4.880 1.00 41.34 H new ATOM 0 HG12 ILE A 16 -3.659 1.276 -4.405 1.00 52.41 H new ATOM 0 HG13 ILE A 16 -4.540 0.045 -3.522 1.00 52.41 H new ATOM 0 HG21 ILE A 16 -4.309 3.460 -3.828 1.00 32.13 H new ATOM 0 HG22 ILE A 16 -5.880 3.766 -3.050 1.00 32.13 H new ATOM 0 HG23 ILE A 16 -4.689 2.704 -2.263 1.00 32.13 H new ATOM 0 HD11 ILE A 16 -4.198 -0.641 -5.875 1.00 22.14 H new ATOM 0 HD12 ILE A 16 -5.931 -0.423 -5.536 1.00 22.14 H new ATOM 0 HD13 ILE A 16 -5.036 0.827 -6.433 1.00 22.14 H new ATOM 255 N ALA A 17 -6.925 -1.212 -3.438 1.00 12.52 N ATOM 256 CA ALA A 17 -7.427 -2.457 -3.993 1.00 13.41 C ATOM 257 C ALA A 17 -8.910 -2.605 -3.642 1.00 24.02 C ATOM 258 O ALA A 17 -9.649 -3.299 -4.336 1.00 75.42 O ATOM 259 CB ALA A 17 -6.586 -3.625 -3.473 1.00 23.22 C ATOM 0 H ALA A 17 -6.158 -1.320 -2.775 1.00 12.52 H new ATOM 0 HA ALA A 17 -7.343 -2.454 -5.080 1.00 13.41 H new ATOM 0 HB1 ALA A 17 -6.963 -4.559 -3.890 1.00 23.22 H new ATOM 0 HB2 ALA A 17 -5.547 -3.487 -3.773 1.00 23.22 H new ATOM 0 HB3 ALA A 17 -6.648 -3.662 -2.385 1.00 23.22 H new ATOM 265 N ALA A 18 -9.298 -1.940 -2.564 1.00 70.35 N ATOM 266 CA ALA A 18 -10.679 -1.989 -2.113 1.00 45.15 C ATOM 267 C ALA A 18 -11.502 -0.960 -2.890 1.00 21.32 C ATOM 268 O ALA A 18 -12.566 -1.280 -3.416 1.00 71.22 O ATOM 269 CB ALA A 18 -10.730 -1.754 -0.601 1.00 35.24 C ATOM 0 H ALA A 18 -8.681 -1.365 -1.990 1.00 70.35 H new ATOM 0 HA ALA A 18 -11.111 -2.971 -2.306 1.00 45.15 H new ATOM 0 HB1 ALA A 18 -11.765 -1.791 -0.262 1.00 35.24 H new ATOM 0 HB2 ALA A 18 -10.154 -2.528 -0.093 1.00 35.24 H new ATOM 0 HB3 ALA A 18 -10.307 -0.776 -0.370 1.00 35.24 H new ATOM 275 N LEU A 19 -10.977 0.256 -2.939 1.00 53.23 N ATOM 276 CA LEU A 19 -11.650 1.334 -3.643 1.00 23.01 C ATOM 277 C LEU A 19 -11.955 0.890 -5.074 1.00 72.50 C ATOM 278 O LEU A 19 -13.039 1.154 -5.593 1.00 44.35 O ATOM 279 CB LEU A 19 -10.828 2.622 -3.561 1.00 25.41 C ATOM 280 CG LEU A 19 -11.177 3.706 -4.583 1.00 31.34 C ATOM 281 CD1 LEU A 19 -11.894 4.881 -3.915 1.00 13.12 C ATOM 282 CD2 LEU A 19 -9.932 4.156 -5.350 1.00 25.31 C ATOM 0 H LEU A 19 -10.093 0.518 -2.502 1.00 53.23 H new ATOM 0 HA LEU A 19 -12.605 1.561 -3.169 1.00 23.01 H new ATOM 0 HB2 LEU A 19 -10.945 3.041 -2.562 1.00 25.41 H new ATOM 0 HB3 LEU A 19 -9.775 2.366 -3.678 1.00 25.41 H new ATOM 0 HG LEU A 19 -11.868 3.280 -5.310 1.00 31.34 H new ATOM 0 HD11 LEU A 19 -12.130 5.637 -4.664 1.00 13.12 H new ATOM 0 HD12 LEU A 19 -12.816 4.529 -3.452 1.00 13.12 H new ATOM 0 HD13 LEU A 19 -11.248 5.316 -3.153 1.00 13.12 H new ATOM 0 HD21 LEU A 19 -10.207 4.927 -6.070 1.00 25.31 H new ATOM 0 HD22 LEU A 19 -9.199 4.558 -4.650 1.00 25.31 H new ATOM 0 HD23 LEU A 19 -9.502 3.304 -5.877 1.00 25.31 H new ATOM 294 N GLU A 20 -10.980 0.221 -5.674 1.00 42.24 N ATOM 295 CA GLU A 20 -11.131 -0.262 -7.035 1.00 75.42 C ATOM 296 C GLU A 20 -12.193 -1.363 -7.093 1.00 72.04 C ATOM 297 O GLU A 20 -13.091 -1.321 -7.933 1.00 42.32 O ATOM 298 CB GLU A 20 -9.797 -0.760 -7.592 1.00 4.42 C ATOM 299 CG GLU A 20 -9.958 -1.280 -9.021 1.00 3.12 C ATOM 300 CD GLU A 20 -9.361 -0.299 -10.032 1.00 31.02 C ATOM 301 OE1 GLU A 20 -9.570 0.917 -9.835 1.00 14.12 O ATOM 302 OE2 GLU A 20 -8.708 -0.788 -10.980 1.00 32.42 O ATOM 0 H GLU A 20 -10.083 0.003 -5.241 1.00 42.24 H new ATOM 0 HA GLU A 20 -11.461 0.569 -7.659 1.00 75.42 H new ATOM 0 HB2 GLU A 20 -9.068 0.050 -7.576 1.00 4.42 H new ATOM 0 HB3 GLU A 20 -9.406 -1.553 -6.955 1.00 4.42 H new ATOM 0 HG2 GLU A 20 -9.468 -2.249 -9.116 1.00 3.12 H new ATOM 0 HG3 GLU A 20 -11.015 -1.434 -9.239 1.00 3.12 H new ATOM 309 N LYS A 21 -12.056 -2.321 -6.188 1.00 35.14 N ATOM 310 CA LYS A 21 -12.992 -3.431 -6.126 1.00 31.30 C ATOM 311 C LYS A 21 -12.779 -4.199 -4.821 1.00 43.22 C ATOM 312 O LYS A 21 -13.415 -3.901 -3.810 1.00 21.14 O ATOM 313 CB LYS A 21 -12.875 -4.302 -7.379 1.00 53.15 C ATOM 314 CG LYS A 21 -11.535 -5.040 -7.409 1.00 30.54 C ATOM 315 CD LYS A 21 -11.668 -6.443 -6.816 1.00 41.51 C ATOM 316 CE LYS A 21 -10.313 -6.964 -6.331 1.00 41.14 C ATOM 317 NZ LYS A 21 -9.990 -6.406 -4.999 1.00 21.23 N ATOM 0 H LYS A 21 -11.311 -2.352 -5.492 1.00 35.14 H new ATOM 0 HA LYS A 21 -14.018 -3.064 -6.117 1.00 31.30 H new ATOM 0 HB2 LYS A 21 -13.692 -5.023 -7.403 1.00 53.15 H new ATOM 0 HB3 LYS A 21 -12.972 -3.680 -8.269 1.00 53.15 H new ATOM 0 HG2 LYS A 21 -11.176 -5.108 -8.436 1.00 30.54 H new ATOM 0 HG3 LYS A 21 -10.791 -4.474 -6.849 1.00 30.54 H new ATOM 0 HD2 LYS A 21 -12.373 -6.425 -5.985 1.00 41.51 H new ATOM 0 HD3 LYS A 21 -12.075 -7.121 -7.566 1.00 41.51 H new ATOM 0 HE2 LYS A 21 -10.332 -8.053 -6.281 1.00 41.14 H new ATOM 0 HE3 LYS A 21 -9.535 -6.691 -7.044 1.00 41.14 H new ATOM 0 HZ1 LYS A 21 -9.084 -6.796 -4.670 1.00 21.23 H new ATOM 0 HZ2 LYS A 21 -9.918 -5.371 -5.064 1.00 21.23 H new ATOM 0 HZ3 LYS A 21 -10.741 -6.659 -4.325 1.00 21.23 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 15.494 3.766 -3.601 1.00 52.52 N ATOM 333 CA LYS B 1 15.716 5.092 -3.049 1.00 53.12 C ATOM 334 C LYS B 1 14.699 5.352 -1.935 1.00 72.21 C ATOM 335 O LYS B 1 13.509 5.089 -2.102 1.00 60.32 O ATOM 336 CB LYS B 1 15.694 6.145 -4.158 1.00 31.45 C ATOM 337 CG LYS B 1 16.529 7.366 -3.771 1.00 22.15 C ATOM 338 CD LYS B 1 17.610 7.646 -4.818 1.00 73.50 C ATOM 339 CE LYS B 1 17.789 9.150 -5.032 1.00 22.44 C ATOM 340 NZ LYS B 1 17.873 9.461 -6.478 1.00 13.42 N ATOM 0 H1 LYS B 1 16.183 3.585 -4.359 1.00 52.52 H new ATOM 0 H2 LYS B 1 15.609 3.054 -2.851 1.00 52.52 H new ATOM 0 H3 LYS B 1 14.531 3.708 -3.989 1.00 52.52 H new ATOM 0 HA LYS B 1 16.707 5.156 -2.600 1.00 53.12 H new ATOM 0 HB2 LYS B 1 16.080 5.714 -5.082 1.00 31.45 H new ATOM 0 HB3 LYS B 1 14.666 6.450 -4.354 1.00 31.45 H new ATOM 0 HG2 LYS B 1 15.881 8.237 -3.670 1.00 22.15 H new ATOM 0 HG3 LYS B 1 16.994 7.200 -2.799 1.00 22.15 H new ATOM 0 HD2 LYS B 1 18.554 7.206 -4.498 1.00 73.50 H new ATOM 0 HD3 LYS B 1 17.340 7.170 -5.761 1.00 73.50 H new ATOM 0 HE2 LYS B 1 16.953 9.689 -4.586 1.00 22.44 H new ATOM 0 HE3 LYS B 1 18.693 9.490 -4.528 1.00 22.44 H new ATOM 0 HZ1 LYS B 1 17.994 10.486 -6.606 1.00 13.42 H new ATOM 0 HZ2 LYS B 1 18.685 8.961 -6.894 1.00 13.42 H new ATOM 0 HZ3 LYS B 1 16.999 9.154 -6.950 1.00 13.42 H new ATOM 354 N ILE B 2 15.206 5.865 -0.823 1.00 61.51 N ATOM 355 CA ILE B 2 14.357 6.163 0.318 1.00 75.22 C ATOM 356 C ILE B 2 13.541 7.424 0.025 1.00 35.42 C ATOM 357 O ILE B 2 12.375 7.515 0.405 1.00 51.33 O ATOM 358 CB ILE B 2 15.191 6.255 1.596 1.00 12.43 C ATOM 359 CG1 ILE B 2 16.422 7.139 1.387 1.00 33.14 C ATOM 360 CG2 ILE B 2 15.567 4.862 2.107 1.00 32.42 C ATOM 361 CD1 ILE B 2 16.898 7.740 2.711 1.00 72.43 C ATOM 0 H ILE B 2 16.194 6.082 -0.688 1.00 61.51 H new ATOM 0 HA ILE B 2 13.646 5.354 0.486 1.00 75.22 H new ATOM 0 HB ILE B 2 14.582 6.728 2.366 1.00 12.43 H new ATOM 0 HG12 ILE B 2 17.224 6.551 0.941 1.00 33.14 H new ATOM 0 HG13 ILE B 2 16.185 7.939 0.685 1.00 33.14 H new ATOM 0 HG21 ILE B 2 16.160 4.956 3.017 1.00 32.42 H new ATOM 0 HG22 ILE B 2 14.660 4.296 2.322 1.00 32.42 H new ATOM 0 HG23 ILE B 2 16.149 4.340 1.347 1.00 32.42 H new ATOM 0 HD11 ILE B 2 17.774 8.364 2.533 1.00 72.43 H new ATOM 0 HD12 ILE B 2 16.102 8.347 3.142 1.00 72.43 H new ATOM 0 HD13 ILE B 2 17.158 6.938 3.402 1.00 72.43 H new ATOM 373 N ALA B 3 14.186 8.365 -0.649 1.00 53.21 N ATOM 374 CA ALA B 3 13.534 9.616 -0.997 1.00 31.44 C ATOM 375 C ALA B 3 12.365 9.331 -1.942 1.00 75.20 C ATOM 376 O ALA B 3 11.322 9.978 -1.857 1.00 2.21 O ATOM 377 CB ALA B 3 14.559 10.571 -1.610 1.00 62.34 C ATOM 0 H ALA B 3 15.153 8.286 -0.963 1.00 53.21 H new ATOM 0 HA ALA B 3 13.129 10.099 -0.108 1.00 31.44 H new ATOM 0 HB1 ALA B 3 14.071 11.510 -1.871 1.00 62.34 H new ATOM 0 HB2 ALA B 3 15.354 10.764 -0.889 1.00 62.34 H new ATOM 0 HB3 ALA B 3 14.984 10.121 -2.507 1.00 62.34 H new ATOM 383 N ALA B 4 12.577 8.362 -2.820 1.00 1.12 N ATOM 384 CA ALA B 4 11.553 7.984 -3.779 1.00 31.54 C ATOM 385 C ALA B 4 10.429 7.242 -3.054 1.00 11.43 C ATOM 386 O ALA B 4 9.254 7.438 -3.357 1.00 20.32 O ATOM 387 CB ALA B 4 12.183 7.143 -4.893 1.00 71.04 C ATOM 0 H ALA B 4 13.443 7.827 -2.887 1.00 1.12 H new ATOM 0 HA ALA B 4 11.117 8.869 -4.244 1.00 31.54 H new ATOM 0 HB1 ALA B 4 11.415 6.859 -5.613 1.00 71.04 H new ATOM 0 HB2 ALA B 4 12.955 7.725 -5.396 1.00 71.04 H new ATOM 0 HB3 ALA B 4 12.628 6.245 -4.464 1.00 71.04 H new ATOM 393 N LEU B 5 10.830 6.405 -2.107 1.00 33.42 N ATOM 394 CA LEU B 5 9.872 5.633 -1.336 1.00 62.25 C ATOM 395 C LEU B 5 8.895 6.586 -0.644 1.00 74.41 C ATOM 396 O LEU B 5 7.717 6.265 -0.483 1.00 24.03 O ATOM 397 CB LEU B 5 10.594 4.688 -0.374 1.00 41.21 C ATOM 398 CG LEU B 5 9.862 4.372 0.932 1.00 41.11 C ATOM 399 CD1 LEU B 5 10.502 3.179 1.644 1.00 14.33 C ATOM 400 CD2 LEU B 5 9.790 5.606 1.833 1.00 13.52 C ATOM 0 H LEU B 5 11.806 6.245 -1.857 1.00 33.42 H new ATOM 0 HA LEU B 5 9.283 4.992 -1.993 1.00 62.25 H new ATOM 0 HB2 LEU B 5 10.788 3.750 -0.895 1.00 41.21 H new ATOM 0 HB3 LEU B 5 11.563 5.122 -0.128 1.00 41.21 H new ATOM 0 HG LEU B 5 8.837 4.091 0.690 1.00 41.11 H new ATOM 0 HD11 LEU B 5 9.963 2.975 2.569 1.00 14.33 H new ATOM 0 HD12 LEU B 5 10.457 2.303 0.997 1.00 14.33 H new ATOM 0 HD13 LEU B 5 11.543 3.408 1.873 1.00 14.33 H new ATOM 0 HD21 LEU B 5 9.265 5.354 2.754 1.00 13.52 H new ATOM 0 HD22 LEU B 5 10.799 5.942 2.071 1.00 13.52 H new ATOM 0 HD23 LEU B 5 9.255 6.403 1.317 1.00 13.52 H new ATOM 412 N LYS B 6 9.418 7.738 -0.254 1.00 62.02 N ATOM 413 CA LYS B 6 8.607 8.741 0.417 1.00 10.11 C ATOM 414 C LYS B 6 7.523 9.238 -0.541 1.00 34.53 C ATOM 415 O LYS B 6 6.353 9.325 -0.170 1.00 25.15 O ATOM 416 CB LYS B 6 9.490 9.856 0.980 1.00 31.30 C ATOM 417 CG LYS B 6 8.777 10.604 2.108 1.00 54.00 C ATOM 418 CD LYS B 6 8.970 12.115 1.972 1.00 54.25 C ATOM 419 CE LYS B 6 9.339 12.744 3.318 1.00 74.11 C ATOM 420 NZ LYS B 6 9.971 14.066 3.115 1.00 61.12 N ATOM 0 H LYS B 6 10.394 8.000 -0.390 1.00 62.02 H new ATOM 0 HA LYS B 6 8.098 8.306 1.277 1.00 10.11 H new ATOM 0 HB2 LYS B 6 10.423 9.433 1.352 1.00 31.30 H new ATOM 0 HB3 LYS B 6 9.752 10.554 0.185 1.00 31.30 H new ATOM 0 HG2 LYS B 6 7.713 10.367 2.091 1.00 54.00 H new ATOM 0 HG3 LYS B 6 9.163 10.270 3.071 1.00 54.00 H new ATOM 0 HD2 LYS B 6 9.754 12.321 1.243 1.00 54.25 H new ATOM 0 HD3 LYS B 6 8.055 12.570 1.593 1.00 54.25 H new ATOM 0 HE2 LYS B 6 8.446 12.852 3.933 1.00 74.11 H new ATOM 0 HE3 LYS B 6 10.021 12.087 3.859 1.00 74.11 H new ATOM 0 HZ1 LYS B 6 10.215 14.479 4.038 1.00 61.12 H new ATOM 0 HZ2 LYS B 6 10.834 13.954 2.546 1.00 61.12 H new ATOM 0 HZ3 LYS B 6 9.308 14.695 2.618 1.00 61.12 H new ATOM 434 N GLU B 7 7.951 9.552 -1.755 1.00 33.41 N ATOM 435 CA GLU B 7 7.032 10.039 -2.770 1.00 11.20 C ATOM 436 C GLU B 7 6.053 8.933 -3.174 1.00 43.23 C ATOM 437 O GLU B 7 4.900 9.210 -3.498 1.00 75.24 O ATOM 438 CB GLU B 7 7.791 10.571 -3.987 1.00 73.21 C ATOM 439 CG GLU B 7 7.756 12.100 -4.029 1.00 11.25 C ATOM 440 CD GLU B 7 6.916 12.597 -5.207 1.00 63.41 C ATOM 441 OE1 GLU B 7 5.683 12.690 -5.025 1.00 72.33 O ATOM 442 OE2 GLU B 7 7.526 12.874 -6.262 1.00 61.44 O ATOM 0 H GLU B 7 8.922 9.479 -2.059 1.00 33.41 H new ATOM 0 HA GLU B 7 6.461 10.867 -2.349 1.00 11.20 H new ATOM 0 HB2 GLU B 7 8.825 10.228 -3.954 1.00 73.21 H new ATOM 0 HB3 GLU B 7 7.351 10.168 -4.899 1.00 73.21 H new ATOM 0 HG2 GLU B 7 7.343 12.484 -3.096 1.00 11.25 H new ATOM 0 HG3 GLU B 7 8.771 12.488 -4.112 1.00 11.25 H new ATOM 449 N LYS B 8 6.551 7.707 -3.142 1.00 33.24 N ATOM 450 CA LYS B 8 5.735 6.558 -3.501 1.00 64.01 C ATOM 451 C LYS B 8 4.548 6.461 -2.539 1.00 22.20 C ATOM 452 O LYS B 8 3.397 6.424 -2.971 1.00 12.45 O ATOM 453 CB LYS B 8 6.589 5.290 -3.554 1.00 41.52 C ATOM 454 CG LYS B 8 6.791 4.825 -4.997 1.00 51.03 C ATOM 455 CD LYS B 8 8.123 5.332 -5.554 1.00 61.41 C ATOM 456 CE LYS B 8 8.731 4.319 -6.526 1.00 32.43 C ATOM 457 NZ LYS B 8 9.001 4.954 -7.836 1.00 75.10 N ATOM 0 H LYS B 8 7.509 7.483 -2.873 1.00 33.24 H new ATOM 0 HA LYS B 8 5.325 6.680 -4.503 1.00 64.01 H new ATOM 0 HB2 LYS B 8 7.557 5.480 -3.090 1.00 41.52 H new ATOM 0 HB3 LYS B 8 6.109 4.499 -2.977 1.00 41.52 H new ATOM 0 HG2 LYS B 8 6.766 3.736 -5.039 1.00 51.03 H new ATOM 0 HG3 LYS B 8 5.971 5.187 -5.618 1.00 51.03 H new ATOM 0 HD2 LYS B 8 7.970 6.284 -6.063 1.00 61.41 H new ATOM 0 HD3 LYS B 8 8.817 5.517 -4.734 1.00 61.41 H new ATOM 0 HE2 LYS B 8 9.656 3.919 -6.112 1.00 32.43 H new ATOM 0 HE3 LYS B 8 8.050 3.478 -6.657 1.00 32.43 H new ATOM 0 HZ1 LYS B 8 9.413 4.252 -8.483 1.00 75.10 H new ATOM 0 HZ2 LYS B 8 8.112 5.314 -8.237 1.00 75.10 H new ATOM 0 HZ3 LYS B 8 9.668 5.742 -7.709 1.00 75.10 H new ATOM 471 N ILE B 9 4.870 6.423 -1.255 1.00 62.01 N ATOM 472 CA ILE B 9 3.844 6.332 -0.229 1.00 3.00 C ATOM 473 C ILE B 9 2.933 7.558 -0.314 1.00 71.51 C ATOM 474 O ILE B 9 1.739 7.469 -0.033 1.00 12.14 O ATOM 475 CB ILE B 9 4.481 6.132 1.148 1.00 71.22 C ATOM 476 CG1 ILE B 9 5.356 7.330 1.526 1.00 55.31 C ATOM 477 CG2 ILE B 9 5.256 4.814 1.208 1.00 42.44 C ATOM 478 CD1 ILE B 9 5.578 7.390 3.039 1.00 14.21 C ATOM 0 H ILE B 9 5.826 6.454 -0.901 1.00 62.01 H new ATOM 0 HA ILE B 9 3.216 5.457 -0.394 1.00 3.00 H new ATOM 0 HB ILE B 9 3.683 6.069 1.888 1.00 71.22 H new ATOM 0 HG12 ILE B 9 6.317 7.259 1.016 1.00 55.31 H new ATOM 0 HG13 ILE B 9 4.883 8.252 1.187 1.00 55.31 H new ATOM 0 HG21 ILE B 9 5.699 4.697 2.197 1.00 42.44 H new ATOM 0 HG22 ILE B 9 4.577 3.984 1.013 1.00 42.44 H new ATOM 0 HG23 ILE B 9 6.045 4.821 0.456 1.00 42.44 H new ATOM 0 HD11 ILE B 9 6.203 8.250 3.281 1.00 14.21 H new ATOM 0 HD12 ILE B 9 4.617 7.486 3.544 1.00 14.21 H new ATOM 0 HD13 ILE B 9 6.073 6.477 3.371 1.00 14.21 H new ATOM 490 N ALA B 10 3.531 8.675 -0.702 1.00 13.40 N ATOM 491 CA ALA B 10 2.788 9.917 -0.827 1.00 22.13 C ATOM 492 C ALA B 10 1.849 9.825 -2.032 1.00 4.11 C ATOM 493 O ALA B 10 0.844 10.532 -2.095 1.00 14.12 O ATOM 494 CB ALA B 10 3.767 11.088 -0.938 1.00 75.11 C ATOM 0 H ALA B 10 4.522 8.746 -0.934 1.00 13.40 H new ATOM 0 HA ALA B 10 2.174 10.088 0.057 1.00 22.13 H new ATOM 0 HB1 ALA B 10 3.210 12.020 -1.032 1.00 75.11 H new ATOM 0 HB2 ALA B 10 4.391 11.126 -0.045 1.00 75.11 H new ATOM 0 HB3 ALA B 10 4.398 10.953 -1.816 1.00 75.11 H new ATOM 500 N ALA B 11 2.210 8.949 -2.958 1.00 22.03 N ATOM 501 CA ALA B 11 1.413 8.757 -4.157 1.00 54.24 C ATOM 502 C ALA B 11 0.127 8.012 -3.794 1.00 35.42 C ATOM 503 O ALA B 11 -0.965 8.424 -4.184 1.00 23.41 O ATOM 504 CB ALA B 11 2.241 8.012 -5.207 1.00 42.42 C ATOM 0 H ALA B 11 3.044 8.364 -2.902 1.00 22.03 H new ATOM 0 HA ALA B 11 1.129 9.717 -4.587 1.00 54.24 H new ATOM 0 HB1 ALA B 11 1.643 7.868 -6.107 1.00 42.42 H new ATOM 0 HB2 ALA B 11 3.129 8.595 -5.451 1.00 42.42 H new ATOM 0 HB3 ALA B 11 2.542 7.042 -4.812 1.00 42.42 H new ATOM 510 N LEU B 12 0.298 6.928 -3.051 1.00 61.30 N ATOM 511 CA LEU B 12 -0.836 6.121 -2.632 1.00 44.32 C ATOM 512 C LEU B 12 -1.592 6.852 -1.520 1.00 2.35 C ATOM 513 O LEU B 12 -2.804 6.695 -1.382 1.00 43.43 O ATOM 514 CB LEU B 12 -0.379 4.714 -2.243 1.00 61.10 C ATOM 515 CG LEU B 12 0.709 4.096 -3.124 1.00 1.50 C ATOM 516 CD1 LEU B 12 1.874 3.581 -2.274 1.00 72.21 C ATOM 517 CD2 LEU B 12 0.131 3.005 -4.025 1.00 14.23 C ATOM 0 H LEU B 12 1.205 6.590 -2.728 1.00 61.30 H new ATOM 0 HA LEU B 12 -1.534 5.986 -3.458 1.00 44.32 H new ATOM 0 HB2 LEU B 12 -0.015 4.742 -1.216 1.00 61.10 H new ATOM 0 HB3 LEU B 12 -1.247 4.055 -2.255 1.00 61.10 H new ATOM 0 HG LEU B 12 1.105 4.875 -3.776 1.00 1.50 H new ATOM 0 HD11 LEU B 12 2.634 3.147 -2.923 1.00 72.21 H new ATOM 0 HD12 LEU B 12 2.307 4.408 -1.711 1.00 72.21 H new ATOM 0 HD13 LEU B 12 1.511 2.821 -1.581 1.00 72.21 H new ATOM 0 HD21 LEU B 12 0.925 2.583 -4.640 1.00 14.23 H new ATOM 0 HD22 LEU B 12 -0.308 2.220 -3.410 1.00 14.23 H new ATOM 0 HD23 LEU B 12 -0.637 3.434 -4.668 1.00 14.23 H new ATOM 529 N LYS B 13 -0.844 7.634 -0.755 1.00 65.15 N ATOM 530 CA LYS B 13 -1.427 8.389 0.341 1.00 70.44 C ATOM 531 C LYS B 13 -2.501 9.331 -0.210 1.00 54.42 C ATOM 532 O LYS B 13 -3.461 9.659 0.487 1.00 13.44 O ATOM 533 CB LYS B 13 -0.336 9.102 1.141 1.00 73.22 C ATOM 534 CG LYS B 13 -0.940 9.911 2.291 1.00 2.30 C ATOM 535 CD LYS B 13 -0.312 11.304 2.370 1.00 12.13 C ATOM 536 CE LYS B 13 -0.931 12.121 3.507 1.00 31.21 C ATOM 537 NZ LYS B 13 -0.029 13.227 3.901 1.00 34.53 N ATOM 0 H LYS B 13 0.161 7.761 -0.873 1.00 65.15 H new ATOM 0 HA LYS B 13 -1.920 7.719 1.046 1.00 70.44 H new ATOM 0 HB2 LYS B 13 0.367 8.369 1.537 1.00 73.22 H new ATOM 0 HB3 LYS B 13 0.229 9.763 0.484 1.00 73.22 H new ATOM 0 HG2 LYS B 13 -2.017 10.001 2.151 1.00 2.30 H new ATOM 0 HG3 LYS B 13 -0.784 9.384 3.232 1.00 2.30 H new ATOM 0 HD2 LYS B 13 0.763 11.214 2.526 1.00 12.13 H new ATOM 0 HD3 LYS B 13 -0.454 11.825 1.423 1.00 12.13 H new ATOM 0 HE2 LYS B 13 -1.893 12.524 3.191 1.00 31.21 H new ATOM 0 HE3 LYS B 13 -1.121 11.476 4.365 1.00 31.21 H new ATOM 0 HZ1 LYS B 13 -0.464 13.771 4.673 1.00 34.53 H new ATOM 0 HZ2 LYS B 13 0.880 12.836 4.222 1.00 34.53 H new ATOM 0 HZ3 LYS B 13 0.131 13.852 3.085 1.00 34.53 H new ATOM 551 N GLU B 14 -2.304 9.738 -1.455 1.00 63.11 N ATOM 552 CA GLU B 14 -3.244 10.636 -2.106 1.00 33.15 C ATOM 553 C GLU B 14 -4.495 9.869 -2.539 1.00 44.02 C ATOM 554 O GLU B 14 -5.607 10.390 -2.452 1.00 12.23 O ATOM 555 CB GLU B 14 -2.592 11.340 -3.297 1.00 60.45 C ATOM 556 CG GLU B 14 -3.388 12.583 -3.702 1.00 13.02 C ATOM 557 CD GLU B 14 -2.781 13.846 -3.089 1.00 70.13 C ATOM 558 OE1 GLU B 14 -2.811 13.943 -1.843 1.00 10.15 O ATOM 559 OE2 GLU B 14 -2.302 14.686 -3.880 1.00 45.35 O ATOM 0 H GLU B 14 -1.508 9.463 -2.030 1.00 63.11 H new ATOM 0 HA GLU B 14 -3.541 11.403 -1.391 1.00 33.15 H new ATOM 0 HB2 GLU B 14 -1.571 11.625 -3.042 1.00 60.45 H new ATOM 0 HB3 GLU B 14 -2.530 10.653 -4.141 1.00 60.45 H new ATOM 0 HG2 GLU B 14 -3.402 12.672 -4.788 1.00 13.02 H new ATOM 0 HG3 GLU B 14 -4.423 12.478 -3.377 1.00 13.02 H new ATOM 566 N LYS B 15 -4.273 8.646 -2.997 1.00 45.40 N ATOM 567 CA LYS B 15 -5.369 7.804 -3.443 1.00 34.02 C ATOM 568 C LYS B 15 -6.254 7.448 -2.247 1.00 31.02 C ATOM 569 O LYS B 15 -7.462 7.678 -2.273 1.00 12.05 O ATOM 570 CB LYS B 15 -4.836 6.585 -4.198 1.00 11.34 C ATOM 571 CG LYS B 15 -5.591 6.379 -5.512 1.00 31.31 C ATOM 572 CD LYS B 15 -4.898 7.111 -6.663 1.00 22.24 C ATOM 573 CE LYS B 15 -3.801 6.243 -7.284 1.00 64.00 C ATOM 574 NZ LYS B 15 -2.464 6.791 -6.964 1.00 32.32 N ATOM 0 H LYS B 15 -3.350 8.218 -3.069 1.00 45.40 H new ATOM 0 HA LYS B 15 -5.996 8.342 -4.154 1.00 34.02 H new ATOM 0 HB2 LYS B 15 -3.773 6.716 -4.402 1.00 11.34 H new ATOM 0 HB3 LYS B 15 -4.934 5.696 -3.575 1.00 11.34 H new ATOM 0 HG2 LYS B 15 -5.652 5.314 -5.738 1.00 31.31 H new ATOM 0 HG3 LYS B 15 -6.614 6.742 -5.409 1.00 31.31 H new ATOM 0 HD2 LYS B 15 -5.632 7.376 -7.424 1.00 22.24 H new ATOM 0 HD3 LYS B 15 -4.466 8.043 -6.298 1.00 22.24 H new ATOM 0 HE2 LYS B 15 -3.881 5.222 -6.910 1.00 64.00 H new ATOM 0 HE3 LYS B 15 -3.933 6.198 -8.365 1.00 64.00 H new ATOM 0 HZ1 LYS B 15 -1.773 6.015 -6.918 1.00 32.32 H new ATOM 0 HZ2 LYS B 15 -2.179 7.465 -7.703 1.00 32.32 H new ATOM 0 HZ3 LYS B 15 -2.499 7.278 -6.046 1.00 32.32 H new ATOM 588 N ILE B 16 -5.618 6.892 -1.226 1.00 13.25 N ATOM 589 CA ILE B 16 -6.332 6.501 -0.022 1.00 5.34 C ATOM 590 C ILE B 16 -7.091 7.709 0.529 1.00 44.21 C ATOM 591 O ILE B 16 -8.164 7.559 1.111 1.00 62.14 O ATOM 592 CB ILE B 16 -5.372 5.866 0.986 1.00 14.31 C ATOM 593 CG1 ILE B 16 -4.212 6.810 1.310 1.00 13.44 C ATOM 594 CG2 ILE B 16 -4.882 4.503 0.493 1.00 51.25 C ATOM 595 CD1 ILE B 16 -4.433 7.509 2.652 1.00 12.44 C ATOM 0 H ILE B 16 -4.616 6.703 -1.208 1.00 13.25 H new ATOM 0 HA ILE B 16 -7.073 5.735 -0.249 1.00 5.34 H new ATOM 0 HB ILE B 16 -5.916 5.696 1.915 1.00 14.31 H new ATOM 0 HG12 ILE B 16 -3.278 6.248 1.338 1.00 13.44 H new ATOM 0 HG13 ILE B 16 -4.113 7.554 0.520 1.00 13.44 H new ATOM 0 HG21 ILE B 16 -4.201 4.073 1.228 1.00 51.25 H new ATOM 0 HG22 ILE B 16 -5.734 3.838 0.356 1.00 51.25 H new ATOM 0 HG23 ILE B 16 -4.361 4.625 -0.456 1.00 51.25 H new ATOM 0 HD11 ILE B 16 -3.594 8.174 2.858 1.00 12.44 H new ATOM 0 HD12 ILE B 16 -5.355 8.089 2.613 1.00 12.44 H new ATOM 0 HD13 ILE B 16 -4.507 6.763 3.443 1.00 12.44 H new ATOM 607 N ALA B 17 -6.505 8.880 0.326 1.00 12.14 N ATOM 608 CA ALA B 17 -7.114 10.113 0.796 1.00 21.42 C ATOM 609 C ALA B 17 -8.485 10.282 0.139 1.00 73.33 C ATOM 610 O ALA B 17 -9.407 10.820 0.750 1.00 74.23 O ATOM 611 CB ALA B 17 -6.179 11.288 0.503 1.00 24.12 C ATOM 0 H ALA B 17 -5.615 9.001 -0.158 1.00 12.14 H new ATOM 0 HA ALA B 17 -7.267 10.079 1.875 1.00 21.42 H new ATOM 0 HB1 ALA B 17 -6.636 12.213 0.855 1.00 24.12 H new ATOM 0 HB2 ALA B 17 -5.229 11.134 1.015 1.00 24.12 H new ATOM 0 HB3 ALA B 17 -6.005 11.356 -0.571 1.00 24.12 H new ATOM 617 N ALA B 18 -8.576 9.812 -1.097 1.00 52.24 N ATOM 618 CA ALA B 18 -9.820 9.905 -1.843 1.00 53.52 C ATOM 619 C ALA B 18 -10.848 8.951 -1.231 1.00 35.14 C ATOM 620 O ALA B 18 -11.927 9.374 -0.822 1.00 62.11 O ATOM 621 CB ALA B 18 -9.553 9.607 -3.319 1.00 53.43 C ATOM 0 H ALA B 18 -7.809 9.366 -1.600 1.00 52.24 H new ATOM 0 HA ALA B 18 -10.230 10.913 -1.784 1.00 53.52 H new ATOM 0 HB1 ALA B 18 -10.486 9.677 -3.879 1.00 53.43 H new ATOM 0 HB2 ALA B 18 -8.839 10.330 -3.713 1.00 53.43 H new ATOM 0 HB3 ALA B 18 -9.144 8.602 -3.419 1.00 53.43 H new ATOM 627 N LEU B 19 -10.476 7.679 -1.190 1.00 72.31 N ATOM 628 CA LEU B 19 -11.352 6.661 -0.636 1.00 74.13 C ATOM 629 C LEU B 19 -11.827 7.101 0.750 1.00 45.23 C ATOM 630 O LEU B 19 -12.990 6.911 1.102 1.00 2.33 O ATOM 631 CB LEU B 19 -10.661 5.296 -0.644 1.00 21.31 C ATOM 632 CG LEU B 19 -11.029 4.350 0.501 1.00 63.05 C ATOM 633 CD1 LEU B 19 -12.459 3.830 0.344 1.00 63.23 C ATOM 634 CD2 LEU B 19 -10.016 3.211 0.618 1.00 3.05 C ATOM 0 H LEU B 19 -9.580 7.331 -1.531 1.00 72.31 H new ATOM 0 HA LEU B 19 -12.241 6.546 -1.256 1.00 74.13 H new ATOM 0 HB2 LEU B 19 -10.892 4.800 -1.587 1.00 21.31 H new ATOM 0 HB3 LEU B 19 -9.583 5.457 -0.624 1.00 21.31 H new ATOM 0 HG LEU B 19 -10.991 4.912 1.434 1.00 63.05 H new ATOM 0 HD11 LEU B 19 -12.695 3.160 1.171 1.00 63.23 H new ATOM 0 HD12 LEU B 19 -13.154 4.670 0.348 1.00 63.23 H new ATOM 0 HD13 LEU B 19 -12.548 3.289 -0.598 1.00 63.23 H new ATOM 0 HD21 LEU B 19 -10.301 2.553 1.439 1.00 3.05 H new ATOM 0 HD22 LEU B 19 -9.998 2.643 -0.312 1.00 3.05 H new ATOM 0 HD23 LEU B 19 -9.026 3.623 0.810 1.00 3.05 H new ATOM 646 N LYS B 20 -10.901 7.682 1.500 1.00 41.52 N ATOM 647 CA LYS B 20 -11.210 8.151 2.840 1.00 41.24 C ATOM 648 C LYS B 20 -12.302 9.220 2.763 1.00 62.41 C ATOM 649 O LYS B 20 -13.318 9.126 3.451 1.00 32.23 O ATOM 650 CB LYS B 20 -9.939 8.622 3.550 1.00 34.24 C ATOM 651 CG LYS B 20 -10.256 9.156 4.948 1.00 32.14 C ATOM 652 CD LYS B 20 -9.648 8.258 6.028 1.00 44.02 C ATOM 653 CE LYS B 20 -9.116 9.092 7.196 1.00 54.50 C ATOM 654 NZ LYS B 20 -9.572 8.525 8.486 1.00 61.42 N ATOM 0 H LYS B 20 -9.937 7.838 1.205 1.00 41.52 H new ATOM 0 HA LYS B 20 -11.603 7.335 3.447 1.00 41.24 H new ATOM 0 HB2 LYS B 20 -9.233 7.795 3.624 1.00 34.24 H new ATOM 0 HB3 LYS B 20 -9.457 9.401 2.960 1.00 34.24 H new ATOM 0 HG2 LYS B 20 -9.867 10.169 5.051 1.00 32.14 H new ATOM 0 HG3 LYS B 20 -11.336 9.213 5.083 1.00 32.14 H new ATOM 0 HD2 LYS B 20 -10.400 7.557 6.389 1.00 44.02 H new ATOM 0 HD3 LYS B 20 -8.839 7.665 5.601 1.00 44.02 H new ATOM 0 HE2 LYS B 20 -8.027 9.116 7.167 1.00 54.50 H new ATOM 0 HE3 LYS B 20 -9.460 10.122 7.102 1.00 54.50 H new ATOM 0 HZ1 LYS B 20 -9.203 9.102 9.269 1.00 61.42 H new ATOM 0 HZ2 LYS B 20 -10.612 8.524 8.517 1.00 61.42 H new ATOM 0 HZ3 LYS B 20 -9.222 7.550 8.580 1.00 61.42 H new ATOM 668 N GLU B 21 -12.056 10.211 1.920 1.00 63.44 N ATOM 669 CA GLU B 21 -13.006 11.297 1.744 1.00 51.33 C ATOM 670 C GLU B 21 -13.141 11.649 0.261 1.00 43.14 C ATOM 671 O GLU B 21 -13.272 12.820 -0.093 1.00 33.11 O ATOM 672 CB GLU B 21 -12.597 12.523 2.563 1.00 31.11 C ATOM 673 CG GLU B 21 -11.329 13.164 1.994 1.00 41.31 C ATOM 674 CD GLU B 21 -10.115 12.853 2.873 1.00 74.21 C ATOM 675 OE1 GLU B 21 -10.314 12.767 4.105 1.00 20.21 O ATOM 676 OE2 GLU B 21 -9.018 12.709 2.294 1.00 13.24 O ATOM 0 H GLU B 21 -11.213 10.285 1.351 1.00 63.44 H new ATOM 0 HA GLU B 21 -13.978 10.965 2.109 1.00 51.33 H new ATOM 0 HB2 GLU B 21 -13.408 13.251 2.564 1.00 31.11 H new ATOM 0 HB3 GLU B 21 -12.428 12.232 3.600 1.00 31.11 H new ATOM 0 HG2 GLU B 21 -11.154 12.797 0.983 1.00 41.31 H new ATOM 0 HG3 GLU B 21 -11.464 14.243 1.922 1.00 41.31 H new TER 683 GLU B 21