USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 364 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 SER OG : rot 180:sc= -0.35 USER MOD Set 1.2: A 38 GLN : amide:sc= 0 X(o=-0.35,f=-0.086) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.382 (180deg=-0.966) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= -0.0155 (180deg=-0.308) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.101 K(o=-0.1,f=-2.3!) USER MOD Single : A 40 MET CE :methyl -137:sc= -0.224 (180deg=-1.44!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 154:sc= -0.139 (180deg=-1.15) USER MOD Single : A 45 ASN : amide:sc= -0.0927 K(o=-0.093,f=-2.1!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 14 -9.244 12.917 -3.182 1.00 0.00 N ATOM 16 CA LYS A 14 -8.599 11.626 -2.976 1.00 0.00 C ATOM 17 C LYS A 14 -7.153 11.814 -2.530 1.00 0.00 C ATOM 18 O LYS A 14 -6.338 10.897 -2.627 1.00 0.00 O ATOM 19 CB LYS A 14 -8.633 10.812 -4.271 1.00 0.00 C ATOM 20 CG LYS A 14 -9.603 11.462 -5.258 1.00 0.00 C ATOM 21 CD LYS A 14 -9.812 10.534 -6.457 1.00 0.00 C ATOM 22 CE LYS A 14 -10.447 11.319 -7.606 1.00 0.00 C ATOM 23 NZ LYS A 14 -11.285 12.420 -7.051 1.00 0.00 N1+ ATOM 0 HA LYS A 14 -9.141 11.091 -2.196 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.635 10.760 -4.706 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.943 9.788 -4.061 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.556 11.661 -4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.209 12.422 -5.592 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.858 10.112 -6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.453 9.698 -6.176 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.672 11.729 -8.253 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.058 10.657 -8.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.934 12.767 -7.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.835 12.064 -6.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.671 13.198 -6.736 1.00 0.00 H new ATOM 37 N GLU A 15 -6.842 13.009 -2.039 1.00 0.00 N ATOM 38 CA GLU A 15 -5.491 13.309 -1.579 1.00 0.00 C ATOM 39 C GLU A 15 -5.145 12.474 -0.350 1.00 0.00 C ATOM 40 O GLU A 15 -4.001 12.057 -0.173 1.00 0.00 O ATOM 41 CB GLU A 15 -5.371 14.796 -1.239 1.00 0.00 C ATOM 42 CG GLU A 15 -5.479 15.622 -2.521 1.00 0.00 C ATOM 43 CD GLU A 15 -5.444 17.109 -2.187 1.00 0.00 C ATOM 44 OE1 GLU A 15 -5.334 17.430 -1.016 1.00 0.00 O ATOM 45 OE2 GLU A 15 -5.528 17.905 -3.108 1.00 0.00 O1- ATOM 0 H GLU A 15 -7.502 13.781 -1.950 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.793 13.063 -2.379 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.156 15.085 -0.540 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.418 14.992 -0.747 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.659 15.373 -3.194 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.405 15.380 -3.043 1.00 0.00 H new ATOM 52 N GLU A 16 -6.140 12.237 0.498 1.00 0.00 N ATOM 53 CA GLU A 16 -5.926 11.454 1.709 1.00 0.00 C ATOM 54 C GLU A 16 -5.519 10.026 1.358 1.00 0.00 C ATOM 55 O GLU A 16 -4.634 9.450 1.992 1.00 0.00 O ATOM 56 CB GLU A 16 -7.208 11.430 2.547 1.00 0.00 C ATOM 57 CG GLU A 16 -6.947 10.699 3.867 1.00 0.00 C ATOM 58 CD GLU A 16 -8.199 10.729 4.735 1.00 0.00 C ATOM 59 OE1 GLU A 16 -9.244 11.091 4.221 1.00 0.00 O1- ATOM 60 OE2 GLU A 16 -8.094 10.390 5.903 1.00 0.00 O ATOM 0 H GLU A 16 -7.095 12.573 0.371 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.124 11.918 2.283 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.544 12.448 2.744 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.005 10.932 1.996 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.656 9.667 3.670 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.117 11.169 4.395 1.00 0.00 H new ATOM 67 N ALA A 17 -6.168 9.461 0.346 1.00 0.00 N ATOM 68 CA ALA A 17 -5.864 8.100 -0.080 1.00 0.00 C ATOM 69 C ALA A 17 -4.436 8.013 -0.610 1.00 0.00 C ATOM 70 O ALA A 17 -3.733 7.031 -0.372 1.00 0.00 O ATOM 71 CB ALA A 17 -6.844 7.661 -1.169 1.00 0.00 C ATOM 0 H ALA A 17 -6.903 9.921 -0.191 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.961 7.439 0.781 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.609 6.643 -1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.861 7.695 -0.779 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.761 8.331 -2.025 1.00 0.00 H new ATOM 77 N LYS A 18 -4.014 9.048 -1.330 1.00 0.00 N ATOM 78 CA LYS A 18 -2.667 9.079 -1.891 1.00 0.00 C ATOM 79 C LYS A 18 -1.622 9.086 -0.781 1.00 0.00 C ATOM 80 O LYS A 18 -0.599 8.408 -0.873 1.00 0.00 O ATOM 81 CB LYS A 18 -2.495 10.322 -2.767 1.00 0.00 C ATOM 82 CG LYS A 18 -3.373 10.194 -4.013 1.00 0.00 C ATOM 83 CD LYS A 18 -3.212 11.443 -4.881 1.00 0.00 C ATOM 84 CE LYS A 18 -4.082 11.312 -6.132 1.00 0.00 C ATOM 85 NZ LYS A 18 -3.931 12.533 -6.973 1.00 0.00 N1+ ATOM 0 H LYS A 18 -4.580 9.871 -1.538 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.526 8.185 -2.498 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.769 11.216 -2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.450 10.435 -3.056 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.092 9.306 -4.579 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.417 10.071 -3.724 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.499 12.330 -4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.167 11.570 -5.164 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.791 10.428 -6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.126 11.179 -5.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.523 12.444 -7.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.230 13.368 -6.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.935 12.640 -7.253 1.00 0.00 H new ATOM 99 N GLN A 19 -1.889 9.858 0.267 1.00 0.00 N ATOM 100 CA GLN A 19 -0.967 9.949 1.393 1.00 0.00 C ATOM 101 C GLN A 19 -0.846 8.601 2.098 1.00 0.00 C ATOM 102 O GLN A 19 0.181 8.300 2.705 1.00 0.00 O ATOM 103 CB GLN A 19 -1.455 11.005 2.386 1.00 0.00 C ATOM 104 CG GLN A 19 -1.336 12.393 1.754 1.00 0.00 C ATOM 105 CD GLN A 19 -1.883 13.449 2.708 1.00 0.00 C ATOM 106 OE1 GLN A 19 -2.263 13.132 3.836 1.00 0.00 O ATOM 107 NE2 GLN A 19 -1.945 14.693 2.322 1.00 0.00 N ATOM 0 H GLN A 19 -2.731 10.426 0.360 1.00 0.00 H new ATOM 0 HA GLN A 19 0.013 10.236 1.012 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.490 10.808 2.664 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -0.865 10.959 3.302 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.293 12.607 1.521 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -1.885 12.422 0.813 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.630 14.953 1.388 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.309 15.406 2.955 1.00 0.00 H new ATOM 116 N ALA A 20 -1.901 7.798 2.017 1.00 0.00 N ATOM 117 CA ALA A 20 -1.899 6.488 2.658 1.00 0.00 C ATOM 118 C ALA A 20 -0.719 5.654 2.169 1.00 0.00 C ATOM 119 O ALA A 20 -0.057 4.980 2.957 1.00 0.00 O ATOM 120 CB ALA A 20 -3.207 5.756 2.343 1.00 0.00 C ATOM 0 H ALA A 20 -2.761 8.028 1.519 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.808 6.629 3.735 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.201 4.778 2.824 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.049 6.339 2.716 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.303 5.630 1.265 1.00 0.00 H new ATOM 126 N PHE A 21 -0.460 5.707 0.869 1.00 0.00 N ATOM 127 CA PHE A 21 0.646 4.955 0.288 1.00 0.00 C ATOM 128 C PHE A 21 1.979 5.447 0.842 1.00 0.00 C ATOM 129 O PHE A 21 2.869 4.651 1.142 1.00 0.00 O ATOM 130 CB PHE A 21 0.636 5.100 -1.233 1.00 0.00 C ATOM 131 CG PHE A 21 -0.563 4.380 -1.798 1.00 0.00 C ATOM 132 CD1 PHE A 21 -0.467 3.029 -2.150 1.00 0.00 C ATOM 133 CD2 PHE A 21 -1.773 5.064 -1.970 1.00 0.00 C ATOM 134 CE1 PHE A 21 -1.581 2.361 -2.675 1.00 0.00 C ATOM 135 CE2 PHE A 21 -2.886 4.396 -2.494 1.00 0.00 C ATOM 136 CZ PHE A 21 -2.790 3.045 -2.847 1.00 0.00 C ATOM 0 H PHE A 21 -0.997 6.259 0.200 1.00 0.00 H new ATOM 0 HA PHE A 21 0.523 3.904 0.551 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.604 6.154 -1.508 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.553 4.688 -1.654 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.466 2.501 -2.017 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.847 6.107 -1.698 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.507 1.318 -2.947 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.819 4.923 -2.626 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.649 2.530 -3.252 1.00 0.00 H new ATOM 146 N LYS A 22 2.110 6.763 0.973 1.00 0.00 N ATOM 147 CA LYS A 22 3.340 7.351 1.489 1.00 0.00 C ATOM 148 C LYS A 22 3.591 6.900 2.924 1.00 0.00 C ATOM 149 O LYS A 22 4.723 6.592 3.298 1.00 0.00 O ATOM 150 CB LYS A 22 3.249 8.878 1.442 1.00 0.00 C ATOM 151 CG LYS A 22 3.239 9.343 -0.015 1.00 0.00 C ATOM 152 CD LYS A 22 3.136 10.869 -0.064 1.00 0.00 C ATOM 153 CE LYS A 22 3.132 11.334 -1.522 1.00 0.00 C ATOM 154 NZ LYS A 22 3.024 12.820 -1.569 1.00 0.00 N1+ ATOM 0 H LYS A 22 1.385 7.438 0.731 1.00 0.00 H new ATOM 0 HA LYS A 22 4.169 7.016 0.865 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.345 9.215 1.949 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.094 9.320 1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.147 9.013 -0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.399 8.894 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.226 11.199 0.436 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.974 11.318 0.470 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.045 11.009 -2.021 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.298 10.881 -2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.021 13.137 -2.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.141 13.119 -1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.834 13.243 -1.073 1.00 0.00 H new ATOM 168 N GLU A 23 2.533 6.866 3.725 1.00 0.00 N ATOM 169 CA GLU A 23 2.656 6.451 5.119 1.00 0.00 C ATOM 170 C GLU A 23 3.104 4.997 5.208 1.00 0.00 C ATOM 171 O GLU A 23 3.927 4.643 6.052 1.00 0.00 O ATOM 172 CB GLU A 23 1.311 6.619 5.830 1.00 0.00 C ATOM 173 CG GLU A 23 0.943 8.104 5.895 1.00 0.00 C ATOM 174 CD GLU A 23 1.922 8.847 6.799 1.00 0.00 C ATOM 175 OE1 GLU A 23 2.550 8.195 7.618 1.00 0.00 O1- ATOM 176 OE2 GLU A 23 2.028 10.054 6.661 1.00 0.00 O ATOM 0 H GLU A 23 1.587 7.118 3.438 1.00 0.00 H new ATOM 0 HA GLU A 23 3.405 7.078 5.603 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.537 6.066 5.299 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.366 6.204 6.836 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.961 8.535 4.894 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.073 8.219 6.274 1.00 0.00 H new ATOM 183 N LEU A 24 2.559 4.159 4.335 1.00 0.00 N ATOM 184 CA LEU A 24 2.915 2.745 4.328 1.00 0.00 C ATOM 185 C LEU A 24 4.391 2.567 3.998 1.00 0.00 C ATOM 186 O LEU A 24 5.076 1.746 4.608 1.00 0.00 O ATOM 187 CB LEU A 24 2.063 1.998 3.298 1.00 0.00 C ATOM 188 CG LEU A 24 0.612 1.929 3.790 1.00 0.00 C ATOM 189 CD1 LEU A 24 -0.282 1.386 2.673 1.00 0.00 C ATOM 190 CD2 LEU A 24 0.508 1.012 5.018 1.00 0.00 C ATOM 0 H LEU A 24 1.875 4.430 3.629 1.00 0.00 H new ATOM 0 HA LEU A 24 2.726 2.336 5.320 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.108 2.507 2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.455 0.992 3.146 1.00 0.00 H new ATOM 0 HG LEU A 24 0.287 2.932 4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.313 1.337 3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.224 2.046 1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.053 0.388 2.392 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.527 0.973 5.356 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.841 0.009 4.752 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.136 1.403 5.818 1.00 0.00 H new ATOM 202 N LEU A 25 4.872 3.336 3.031 1.00 0.00 N ATOM 203 CA LEU A 25 6.270 3.247 2.627 1.00 0.00 C ATOM 204 C LEU A 25 7.185 3.642 3.779 1.00 0.00 C ATOM 205 O LEU A 25 8.203 2.995 4.022 1.00 0.00 O ATOM 206 CB LEU A 25 6.526 4.170 1.433 1.00 0.00 C ATOM 207 CG LEU A 25 5.810 3.615 0.195 1.00 0.00 C ATOM 208 CD1 LEU A 25 5.893 4.635 -0.943 1.00 0.00 C ATOM 209 CD2 LEU A 25 6.460 2.297 -0.251 1.00 0.00 C ATOM 0 H LEU A 25 4.322 4.023 2.515 1.00 0.00 H new ATOM 0 HA LEU A 25 6.483 2.216 2.344 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.167 5.175 1.653 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.596 4.248 1.243 1.00 0.00 H new ATOM 0 HG LEU A 25 4.766 3.427 0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.384 4.241 -1.823 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.415 5.565 -0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.939 4.827 -1.184 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.942 1.915 -1.130 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.508 2.472 -0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.393 1.567 0.556 1.00 0.00 H new ATOM 221 N LYS A 26 6.817 4.705 4.481 1.00 0.00 N ATOM 222 CA LYS A 26 7.614 5.176 5.608 1.00 0.00 C ATOM 223 C LYS A 26 7.636 4.135 6.722 1.00 0.00 C ATOM 224 O LYS A 26 8.677 3.886 7.331 1.00 0.00 O ATOM 225 CB LYS A 26 7.040 6.488 6.142 1.00 0.00 C ATOM 226 CG LYS A 26 7.258 7.599 5.111 1.00 0.00 C ATOM 227 CD LYS A 26 6.666 8.907 5.638 1.00 0.00 C ATOM 228 CE LYS A 26 6.889 10.019 4.612 1.00 0.00 C ATOM 229 NZ LYS A 26 6.302 11.290 5.122 1.00 0.00 N1+ ATOM 0 H LYS A 26 5.979 5.255 4.293 1.00 0.00 H new ATOM 0 HA LYS A 26 8.634 5.342 5.263 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.976 6.374 6.350 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.522 6.751 7.083 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.323 7.723 4.914 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.788 7.330 4.165 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.600 8.784 5.831 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.133 9.174 6.586 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.955 10.148 4.425 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.429 9.749 3.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.453 12.047 4.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.282 11.163 5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.761 11.549 6.019 1.00 0.00 H new ATOM 243 N GLU A 27 6.480 3.536 6.986 1.00 0.00 N ATOM 244 CA GLU A 27 6.377 2.528 8.035 1.00 0.00 C ATOM 245 C GLU A 27 7.185 1.287 7.665 1.00 0.00 C ATOM 246 O GLU A 27 7.821 0.672 8.521 1.00 0.00 O ATOM 247 CB GLU A 27 4.910 2.141 8.247 1.00 0.00 C ATOM 248 CG GLU A 27 4.781 1.269 9.499 1.00 0.00 C ATOM 249 CD GLU A 27 5.032 2.112 10.746 1.00 0.00 C ATOM 250 OE1 GLU A 27 5.137 3.320 10.609 1.00 0.00 O ATOM 251 OE2 GLU A 27 5.116 1.537 11.819 1.00 0.00 O1- ATOM 0 H GLU A 27 5.608 3.728 6.493 1.00 0.00 H new ATOM 0 HA GLU A 27 6.778 2.948 8.958 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.299 3.038 8.352 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.537 1.601 7.376 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.786 0.826 9.543 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.495 0.447 9.455 1.00 0.00 H new ATOM 258 N LYS A 28 7.150 0.923 6.389 1.00 0.00 N ATOM 259 CA LYS A 28 7.880 -0.250 5.920 1.00 0.00 C ATOM 260 C LYS A 28 9.279 0.140 5.452 1.00 0.00 C ATOM 261 O LYS A 28 9.486 1.231 4.923 1.00 0.00 O ATOM 262 CB LYS A 28 7.120 -0.910 4.769 1.00 0.00 C ATOM 263 CG LYS A 28 5.801 -1.485 5.289 1.00 0.00 C ATOM 264 CD LYS A 28 5.027 -2.117 4.131 1.00 0.00 C ATOM 265 CE LYS A 28 3.677 -2.628 4.637 1.00 0.00 C ATOM 266 NZ LYS A 28 3.899 -3.754 5.587 1.00 0.00 N1+ ATOM 0 H LYS A 28 6.629 1.418 5.665 1.00 0.00 H new ATOM 0 HA LYS A 28 7.970 -0.954 6.747 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.926 -0.181 3.982 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.725 -1.702 4.327 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.996 -2.231 6.060 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.206 -0.697 5.751 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.876 -1.385 3.338 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.601 -2.938 3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.133 -1.823 5.131 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.064 -2.960 3.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.013 -4.285 5.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.633 -4.387 5.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.206 -3.377 6.506 1.00 0.00 H new ATOM 280 N ARG A 29 10.235 -0.760 5.651 1.00 0.00 N ATOM 281 CA ARG A 29 11.611 -0.499 5.243 1.00 0.00 C ATOM 282 C ARG A 29 11.775 -0.718 3.743 1.00 0.00 C ATOM 283 O ARG A 29 11.161 -1.615 3.166 1.00 0.00 O ATOM 284 CB ARG A 29 12.566 -1.421 6.004 1.00 0.00 C ATOM 285 CG ARG A 29 12.580 -1.033 7.483 1.00 0.00 C ATOM 286 CD ARG A 29 13.500 -1.983 8.250 1.00 0.00 C ATOM 287 NE ARG A 29 13.542 -1.613 9.661 1.00 0.00 N ATOM 288 CZ ARG A 29 12.645 -2.083 10.523 1.00 0.00 C ATOM 289 NH1 ARG A 29 11.694 -2.876 10.110 1.00 0.00 N ATOM 290 NH2 ARG A 29 12.711 -1.742 11.781 1.00 0.00 N1+ ATOM 0 H ARG A 29 10.085 -1.669 6.088 1.00 0.00 H new ATOM 0 HA ARG A 29 11.848 0.539 5.475 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.252 -2.459 5.892 1.00 0.00 H new ATOM 0 HB3 ARG A 29 13.571 -1.345 5.588 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.924 -0.005 7.597 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.570 -1.078 7.892 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.145 -3.008 8.146 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.504 -1.949 7.827 1.00 0.00 H new ATOM 0 HE ARG A 29 14.272 -0.983 9.992 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.638 -3.136 9.125 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.007 -3.236 10.772 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.450 -1.116 12.102 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.024 -2.101 12.444 1.00 0.00 H new ATOM 304 N VAL A 30 12.609 0.106 3.119 1.00 0.00 N ATOM 305 CA VAL A 30 12.850 -0.006 1.686 1.00 0.00 C ATOM 306 C VAL A 30 14.337 0.161 1.385 1.00 0.00 C ATOM 307 O VAL A 30 14.756 1.170 0.818 1.00 0.00 O ATOM 308 CB VAL A 30 12.052 1.060 0.935 1.00 0.00 C ATOM 309 CG1 VAL A 30 12.418 1.023 -0.550 1.00 0.00 C ATOM 310 CG2 VAL A 30 10.556 0.778 1.095 1.00 0.00 C ATOM 0 H VAL A 30 13.127 0.854 3.580 1.00 0.00 H new ATOM 0 HA VAL A 30 12.529 -0.994 1.356 1.00 0.00 H new ATOM 0 HB VAL A 30 12.287 2.044 1.342 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.848 1.783 -1.084 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.484 1.219 -0.667 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.183 0.040 -0.958 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.984 1.536 0.561 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.325 -0.206 0.686 1.00 0.00 H new ATOM 0 HG23 VAL A 30 10.292 0.802 2.152 1.00 0.00 H new ATOM 320 N PRO A 31 15.129 -0.809 1.751 1.00 0.00 N ATOM 321 CA PRO A 31 16.603 -0.774 1.518 1.00 0.00 C ATOM 322 C PRO A 31 16.951 -0.404 0.081 1.00 0.00 C ATOM 323 O PRO A 31 16.302 -0.852 -0.865 1.00 0.00 O ATOM 324 CB PRO A 31 17.049 -2.205 1.830 1.00 0.00 C ATOM 325 CG PRO A 31 16.018 -2.756 2.760 1.00 0.00 C ATOM 326 CD PRO A 31 14.708 -2.038 2.444 1.00 0.00 C ATOM 0 HA PRO A 31 17.096 -0.020 2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 31 17.115 -2.802 0.920 1.00 0.00 H new ATOM 0 HB3 PRO A 31 18.037 -2.216 2.290 1.00 0.00 H new ATOM 0 HG2 PRO A 31 15.911 -3.832 2.624 1.00 0.00 H new ATOM 0 HG3 PRO A 31 16.307 -2.593 3.798 1.00 0.00 H new ATOM 0 HD2 PRO A 31 14.061 -2.649 1.814 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.149 -1.812 3.352 1.00 0.00 H new ATOM 334 N SER A 32 17.980 0.425 -0.071 1.00 0.00 N ATOM 335 CA SER A 32 18.410 0.864 -1.392 1.00 0.00 C ATOM 336 C SER A 32 18.856 -0.330 -2.234 1.00 0.00 C ATOM 337 O SER A 32 18.682 -0.339 -3.452 1.00 0.00 O ATOM 338 CB SER A 32 19.563 1.861 -1.267 1.00 0.00 C ATOM 339 OG SER A 32 20.646 1.243 -0.585 1.00 0.00 O ATOM 0 H SER A 32 18.528 0.804 0.701 1.00 0.00 H new ATOM 0 HA SER A 32 17.566 1.348 -1.883 1.00 0.00 H new ATOM 0 HB2 SER A 32 19.882 2.192 -2.255 1.00 0.00 H new ATOM 0 HB3 SER A 32 19.235 2.748 -0.725 1.00 0.00 H new ATOM 0 HG SER A 32 21.387 1.879 -0.505 1.00 0.00 H new ATOM 345 N ASN A 33 19.427 -1.330 -1.573 1.00 0.00 N ATOM 346 CA ASN A 33 19.894 -2.525 -2.268 1.00 0.00 C ATOM 347 C ASN A 33 18.731 -3.240 -2.943 1.00 0.00 C ATOM 348 O ASN A 33 18.860 -3.729 -4.065 1.00 0.00 O ATOM 349 CB ASN A 33 20.578 -3.473 -1.279 1.00 0.00 C ATOM 350 CG ASN A 33 21.965 -2.946 -0.930 1.00 0.00 C ATOM 351 OD1 ASN A 33 22.519 -2.118 -1.656 1.00 0.00 O ATOM 352 ND2 ASN A 33 22.568 -3.381 0.142 1.00 0.00 N ATOM 0 H ASN A 33 19.577 -1.339 -0.564 1.00 0.00 H new ATOM 0 HA ASN A 33 20.610 -2.222 -3.032 1.00 0.00 H new ATOM 0 HB2 ASN A 33 19.976 -3.565 -0.375 1.00 0.00 H new ATOM 0 HB3 ASN A 33 20.657 -4.470 -1.713 1.00 0.00 H new ATOM 0 HD21 ASN A 33 23.498 -3.036 0.380 1.00 0.00 H new ATOM 0 HD22 ASN A 33 22.109 -4.066 0.743 1.00 0.00 H new ATOM 359 N ALA A 34 17.596 -3.298 -2.254 1.00 0.00 N ATOM 360 CA ALA A 34 16.411 -3.955 -2.799 1.00 0.00 C ATOM 361 C ALA A 34 15.999 -3.311 -4.124 1.00 0.00 C ATOM 362 O ALA A 34 16.844 -2.819 -4.873 1.00 0.00 O ATOM 363 CB ALA A 34 15.257 -3.862 -1.802 1.00 0.00 C ATOM 0 H ALA A 34 17.471 -2.901 -1.323 1.00 0.00 H new ATOM 0 HA ALA A 34 16.651 -5.003 -2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.377 -4.354 -2.217 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.541 -4.351 -0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 34 15.028 -2.814 -1.607 1.00 0.00 H new ATOM 369 N SER A 35 14.697 -3.316 -4.410 1.00 0.00 N ATOM 370 CA SER A 35 14.193 -2.735 -5.635 1.00 0.00 C ATOM 371 C SER A 35 12.715 -2.393 -5.478 1.00 0.00 C ATOM 372 O SER A 35 12.033 -2.902 -4.588 1.00 0.00 O ATOM 373 CB SER A 35 14.377 -3.720 -6.791 1.00 0.00 C ATOM 374 OG SER A 35 13.802 -4.972 -6.436 1.00 0.00 O ATOM 0 H SER A 35 13.980 -3.717 -3.805 1.00 0.00 H new ATOM 0 HA SER A 35 14.749 -1.823 -5.851 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.904 -3.332 -7.693 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.437 -3.843 -7.014 1.00 0.00 H new ATOM 0 HG SER A 35 13.916 -5.606 -7.175 1.00 0.00 H new ATOM 380 N TRP A 36 12.235 -1.532 -6.351 1.00 0.00 N ATOM 381 CA TRP A 36 10.834 -1.114 -6.323 1.00 0.00 C ATOM 382 C TRP A 36 9.916 -2.319 -6.491 1.00 0.00 C ATOM 383 O TRP A 36 8.872 -2.409 -5.847 1.00 0.00 O ATOM 384 CB TRP A 36 10.555 -0.103 -7.441 1.00 0.00 C ATOM 385 CG TRP A 36 11.234 1.191 -7.127 1.00 0.00 C ATOM 386 CD1 TRP A 36 11.022 1.930 -6.013 1.00 0.00 C ATOM 387 CD2 TRP A 36 12.227 1.913 -7.913 1.00 0.00 C ATOM 388 NE1 TRP A 36 11.823 3.057 -6.064 1.00 0.00 N ATOM 389 CE2 TRP A 36 12.586 3.090 -7.215 1.00 0.00 C ATOM 390 CE3 TRP A 36 12.848 1.660 -9.150 1.00 0.00 C ATOM 391 CZ2 TRP A 36 13.524 3.987 -7.728 1.00 0.00 C ATOM 392 CZ3 TRP A 36 13.794 2.560 -9.668 1.00 0.00 C ATOM 393 CH2 TRP A 36 14.132 3.720 -8.958 1.00 0.00 C ATOM 0 H TRP A 36 12.789 -1.103 -7.093 1.00 0.00 H new ATOM 0 HA TRP A 36 10.639 -0.646 -5.358 1.00 0.00 H new ATOM 0 HB2 TRP A 36 10.913 -0.491 -8.394 1.00 0.00 H new ATOM 0 HB3 TRP A 36 9.481 0.054 -7.544 1.00 0.00 H new ATOM 0 HD1 TRP A 36 10.339 1.681 -5.214 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.847 3.775 -5.340 1.00 0.00 H new ATOM 0 HE3 TRP A 36 12.596 0.768 -9.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 13.778 4.881 -7.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 14.264 2.357 -10.619 1.00 0.00 H new ATOM 0 HH2 TRP A 36 14.862 4.407 -9.361 1.00 0.00 H new ATOM 404 N GLU A 37 10.312 -3.244 -7.358 1.00 0.00 N ATOM 405 CA GLU A 37 9.513 -4.439 -7.597 1.00 0.00 C ATOM 406 C GLU A 37 9.363 -5.246 -6.312 1.00 0.00 C ATOM 407 O GLU A 37 8.270 -5.706 -5.981 1.00 0.00 O ATOM 408 CB GLU A 37 10.181 -5.305 -8.668 1.00 0.00 C ATOM 409 CG GLU A 37 10.124 -4.585 -10.017 1.00 0.00 C ATOM 410 CD GLU A 37 10.865 -5.398 -11.074 1.00 0.00 C ATOM 411 OE1 GLU A 37 11.361 -6.460 -10.736 1.00 0.00 O ATOM 412 OE2 GLU A 37 10.926 -4.946 -12.205 1.00 0.00 O1- ATOM 0 H GLU A 37 11.173 -3.191 -7.902 1.00 0.00 H new ATOM 0 HA GLU A 37 8.525 -4.132 -7.939 1.00 0.00 H new ATOM 0 HB2 GLU A 37 11.217 -5.505 -8.394 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.677 -6.269 -8.737 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.086 -4.441 -10.318 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.570 -3.595 -9.929 1.00 0.00 H new ATOM 419 N GLN A 38 10.465 -5.410 -5.588 1.00 0.00 N ATOM 420 CA GLN A 38 10.440 -6.159 -4.337 1.00 0.00 C ATOM 421 C GLN A 38 9.627 -5.415 -3.283 1.00 0.00 C ATOM 422 O GLN A 38 8.865 -6.022 -2.532 1.00 0.00 O ATOM 423 CB GLN A 38 11.866 -6.373 -3.827 1.00 0.00 C ATOM 424 CG GLN A 38 12.609 -7.319 -4.772 1.00 0.00 C ATOM 425 CD GLN A 38 14.043 -7.510 -4.294 1.00 0.00 C ATOM 426 OE1 GLN A 38 14.276 -7.769 -3.114 1.00 0.00 O ATOM 427 NE2 GLN A 38 15.026 -7.399 -5.146 1.00 0.00 N ATOM 0 H GLN A 38 11.380 -5.038 -5.843 1.00 0.00 H new ATOM 0 HA GLN A 38 9.973 -7.126 -4.524 1.00 0.00 H new ATOM 0 HB2 GLN A 38 12.389 -5.418 -3.766 1.00 0.00 H new ATOM 0 HB3 GLN A 38 11.845 -6.790 -2.820 1.00 0.00 H new ATOM 0 HG2 GLN A 38 12.099 -8.281 -4.812 1.00 0.00 H new ATOM 0 HG3 GLN A 38 12.605 -6.913 -5.784 1.00 0.00 H new ATOM 0 HE21 GLN A 38 14.831 -7.184 -6.124 1.00 0.00 H new ATOM 0 HE22 GLN A 38 15.989 -7.527 -4.834 1.00 0.00 H new ATOM 436 N ALA A 39 9.794 -4.096 -3.234 1.00 0.00 N ATOM 437 CA ALA A 39 9.073 -3.279 -2.265 1.00 0.00 C ATOM 438 C ALA A 39 7.570 -3.362 -2.509 1.00 0.00 C ATOM 439 O ALA A 39 6.779 -3.405 -1.565 1.00 0.00 O ATOM 440 CB ALA A 39 9.529 -1.822 -2.369 1.00 0.00 C ATOM 0 H ALA A 39 10.418 -3.574 -3.850 1.00 0.00 H new ATOM 0 HA ALA A 39 9.289 -3.657 -1.266 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.986 -1.218 -1.642 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.598 -1.760 -2.166 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.328 -1.449 -3.373 1.00 0.00 H new ATOM 446 N MET A 40 7.183 -3.387 -3.778 1.00 0.00 N ATOM 447 CA MET A 40 5.771 -3.469 -4.134 1.00 0.00 C ATOM 448 C MET A 40 5.175 -4.789 -3.655 1.00 0.00 C ATOM 449 O MET A 40 4.047 -4.836 -3.171 1.00 0.00 O ATOM 450 CB MET A 40 5.610 -3.353 -5.650 1.00 0.00 C ATOM 451 CG MET A 40 5.789 -1.893 -6.082 1.00 0.00 C ATOM 452 SD MET A 40 4.398 -0.899 -5.482 1.00 0.00 S ATOM 453 CE MET A 40 3.107 -1.645 -6.510 1.00 0.00 C ATOM 0 H MET A 40 7.821 -3.352 -4.573 1.00 0.00 H new ATOM 0 HA MET A 40 5.243 -2.648 -3.649 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.344 -3.983 -6.152 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.625 -3.712 -5.949 1.00 0.00 H new ATOM 0 HG2 MET A 40 6.726 -1.500 -5.687 1.00 0.00 H new ATOM 0 HG3 MET A 40 5.850 -1.831 -7.169 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.461 -0.862 -6.908 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.568 -2.190 -7.334 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.514 -2.333 -5.907 1.00 0.00 H new ATOM 463 N LYS A 41 5.938 -5.860 -3.796 1.00 0.00 N ATOM 464 CA LYS A 41 5.481 -7.175 -3.370 1.00 0.00 C ATOM 465 C LYS A 41 5.337 -7.238 -1.850 1.00 0.00 C ATOM 466 O LYS A 41 4.473 -7.941 -1.326 1.00 0.00 O ATOM 467 CB LYS A 41 6.456 -8.251 -3.836 1.00 0.00 C ATOM 468 CG LYS A 41 6.396 -8.363 -5.360 1.00 0.00 C ATOM 469 CD LYS A 41 7.389 -9.426 -5.832 1.00 0.00 C ATOM 470 CE LYS A 41 7.328 -9.540 -7.357 1.00 0.00 C ATOM 471 NZ LYS A 41 8.304 -10.567 -7.817 1.00 0.00 N1+ ATOM 0 H LYS A 41 6.874 -5.847 -4.201 1.00 0.00 H new ATOM 0 HA LYS A 41 4.505 -7.353 -3.821 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.469 -8.003 -3.518 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.204 -9.208 -3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.387 -8.627 -5.677 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.632 -7.401 -5.816 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.398 -9.162 -5.517 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.154 -10.387 -5.375 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.321 -9.813 -7.672 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.555 -8.577 -7.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.263 -10.645 -8.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.263 -10.288 -7.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.068 -11.486 -7.391 1.00 0.00 H new ATOM 485 N MET A 42 6.209 -6.518 -1.149 1.00 0.00 N ATOM 486 CA MET A 42 6.182 -6.515 0.312 1.00 0.00 C ATOM 487 C MET A 42 4.864 -5.962 0.844 1.00 0.00 C ATOM 488 O MET A 42 4.273 -6.524 1.767 1.00 0.00 O ATOM 489 CB MET A 42 7.333 -5.659 0.843 1.00 0.00 C ATOM 490 CG MET A 42 8.649 -6.426 0.710 1.00 0.00 C ATOM 491 SD MET A 42 10.027 -5.341 1.166 1.00 0.00 S ATOM 492 CE MET A 42 9.602 -5.141 2.914 1.00 0.00 C ATOM 0 H MET A 42 6.936 -5.935 -1.563 1.00 0.00 H new ATOM 0 HA MET A 42 6.286 -7.545 0.652 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.389 -4.723 0.288 1.00 0.00 H new ATOM 0 HB3 MET A 42 7.155 -5.401 1.887 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.636 -7.306 1.353 1.00 0.00 H new ATOM 0 HG3 MET A 42 8.774 -6.781 -0.313 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.503 -4.917 3.484 1.00 0.00 H new ATOM 0 HE2 MET A 42 8.890 -4.323 3.024 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.156 -6.063 3.288 1.00 0.00 H new ATOM 502 N ILE A 43 4.405 -4.863 0.259 1.00 0.00 N ATOM 503 CA ILE A 43 3.150 -4.251 0.686 1.00 0.00 C ATOM 504 C ILE A 43 1.956 -5.083 0.228 1.00 0.00 C ATOM 505 O ILE A 43 0.895 -5.060 0.851 1.00 0.00 O ATOM 506 CB ILE A 43 3.043 -2.835 0.119 1.00 0.00 C ATOM 507 CG1 ILE A 43 3.217 -2.881 -1.397 1.00 0.00 C ATOM 508 CG2 ILE A 43 4.138 -1.958 0.727 1.00 0.00 C ATOM 509 CD1 ILE A 43 2.879 -1.516 -1.997 1.00 0.00 C ATOM 0 H ILE A 43 4.877 -4.380 -0.505 1.00 0.00 H new ATOM 0 HA ILE A 43 3.142 -4.208 1.775 1.00 0.00 H new ATOM 0 HB ILE A 43 2.065 -2.419 0.363 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.242 -3.155 -1.647 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.569 -3.647 -1.824 1.00 0.00 H new ATOM 0 HG21 ILE A 43 4.062 -0.949 0.323 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.019 -1.925 1.810 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.115 -2.374 0.482 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.004 -1.553 -3.079 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.846 -1.260 -1.760 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.545 -0.760 -1.580 1.00 0.00 H new ATOM 521 N ILE A 44 2.136 -5.817 -0.863 1.00 0.00 N ATOM 522 CA ILE A 44 1.068 -6.652 -1.395 1.00 0.00 C ATOM 523 C ILE A 44 0.701 -7.754 -0.409 1.00 0.00 C ATOM 524 O ILE A 44 -0.476 -8.050 -0.208 1.00 0.00 O ATOM 525 CB ILE A 44 1.493 -7.271 -2.724 1.00 0.00 C ATOM 526 CG1 ILE A 44 1.348 -6.233 -3.841 1.00 0.00 C ATOM 527 CG2 ILE A 44 0.610 -8.480 -3.033 1.00 0.00 C ATOM 528 CD1 ILE A 44 2.048 -6.736 -5.103 1.00 0.00 C ATOM 0 H ILE A 44 3.006 -5.851 -1.394 1.00 0.00 H new ATOM 0 HA ILE A 44 0.193 -6.022 -1.556 1.00 0.00 H new ATOM 0 HB ILE A 44 2.533 -7.591 -2.658 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.293 -6.050 -4.046 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.781 -5.283 -3.527 1.00 0.00 H new ATOM 0 HG21 ILE A 44 0.915 -8.920 -3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.715 -9.220 -2.239 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.431 -8.163 -3.098 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.944 -5.996 -5.896 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.106 -6.896 -4.893 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.595 -7.675 -5.421 1.00 0.00 H new ATOM 540 N ASN A 45 1.714 -8.356 0.200 1.00 0.00 N ATOM 541 CA ASN A 45 1.479 -9.424 1.159 1.00 0.00 C ATOM 542 C ASN A 45 0.651 -8.906 2.324 1.00 0.00 C ATOM 543 O ASN A 45 -0.259 -9.590 2.803 1.00 0.00 O ATOM 544 CB ASN A 45 2.818 -9.957 1.681 1.00 0.00 C ATOM 545 CG ASN A 45 3.471 -10.847 0.629 1.00 0.00 C ATOM 546 OD1 ASN A 45 2.800 -11.323 -0.286 1.00 0.00 O ATOM 547 ND2 ASN A 45 4.749 -11.103 0.704 1.00 0.00 N ATOM 0 H ASN A 45 2.696 -8.125 0.049 1.00 0.00 H new ATOM 0 HA ASN A 45 0.936 -10.229 0.664 1.00 0.00 H new ATOM 0 HB2 ASN A 45 3.479 -9.126 1.927 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.661 -10.522 2.600 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.192 -11.698 0.004 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.305 -10.708 1.463 1.00 0.00 H new ATOM 554 N ASP A 46 0.974 -7.696 2.780 1.00 0.00 N ATOM 555 CA ASP A 46 0.256 -7.104 3.898 1.00 0.00 C ATOM 556 C ASP A 46 -1.262 -7.252 3.694 1.00 0.00 C ATOM 557 O ASP A 46 -1.835 -6.602 2.820 1.00 0.00 O ATOM 558 CB ASP A 46 0.610 -5.626 4.039 1.00 0.00 C ATOM 559 CG ASP A 46 -0.073 -5.051 5.281 1.00 0.00 C ATOM 560 OD1 ASP A 46 -0.989 -5.687 5.784 1.00 0.00 O1- ATOM 561 OD2 ASP A 46 0.336 -3.989 5.717 1.00 0.00 O ATOM 0 H ASP A 46 1.720 -7.116 2.395 1.00 0.00 H new ATOM 0 HA ASP A 46 0.550 -7.627 4.808 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.691 -5.506 4.118 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.293 -5.079 3.151 1.00 0.00 H new ATOM 566 N PRO A 47 -1.927 -8.085 4.463 1.00 0.00 N ATOM 567 CA PRO A 47 -3.401 -8.296 4.327 1.00 0.00 C ATOM 568 C PRO A 47 -4.175 -6.980 4.248 1.00 0.00 C ATOM 569 O PRO A 47 -5.191 -6.887 3.557 1.00 0.00 O ATOM 570 CB PRO A 47 -3.767 -9.057 5.604 1.00 0.00 C ATOM 571 CG PRO A 47 -2.524 -9.764 6.021 1.00 0.00 C ATOM 572 CD PRO A 47 -1.361 -8.926 5.531 1.00 0.00 C ATOM 0 HA PRO A 47 -3.654 -8.827 3.409 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.109 -8.375 6.382 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -4.577 -9.763 5.421 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -2.489 -9.879 7.104 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -2.487 -10.766 5.593 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -0.945 -8.318 6.335 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -0.553 -9.553 5.154 1.00 0.00 H new ATOM 580 N ARG A 48 -3.693 -5.970 4.958 1.00 0.00 N ATOM 581 CA ARG A 48 -4.351 -4.666 4.956 1.00 0.00 C ATOM 582 C ARG A 48 -4.337 -4.056 3.557 1.00 0.00 C ATOM 583 O ARG A 48 -5.269 -3.353 3.167 1.00 0.00 O ATOM 584 CB ARG A 48 -3.640 -3.724 5.928 1.00 0.00 C ATOM 585 CG ARG A 48 -3.896 -4.184 7.364 1.00 0.00 C ATOM 586 CD ARG A 48 -3.103 -3.305 8.331 1.00 0.00 C ATOM 587 NE ARG A 48 -3.579 -1.927 8.268 1.00 0.00 N ATOM 588 CZ ARG A 48 -2.974 -0.959 8.946 1.00 0.00 C ATOM 589 NH1 ARG A 48 -1.931 -1.230 9.682 1.00 0.00 N ATOM 590 NH2 ARG A 48 -3.419 0.266 8.871 1.00 0.00 N1+ ATOM 0 H ARG A 48 -2.856 -6.024 5.539 1.00 0.00 H new ATOM 0 HA ARG A 48 -5.386 -4.804 5.269 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.569 -3.714 5.724 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -4.000 -2.704 5.792 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.960 -4.125 7.592 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.603 -5.227 7.481 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -3.205 -3.686 9.347 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -2.043 -3.343 8.081 1.00 0.00 H new ATOM 0 HE ARG A 48 -4.391 -1.703 7.693 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -1.580 -2.186 9.737 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -1.467 -0.486 10.203 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -4.231 0.479 8.292 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -2.955 1.010 9.392 1.00 0.00 H new ATOM 604 N TYR A 49 -3.273 -4.325 2.807 1.00 0.00 N ATOM 605 CA TYR A 49 -3.150 -3.794 1.455 1.00 0.00 C ATOM 606 C TYR A 49 -4.294 -4.290 0.577 1.00 0.00 C ATOM 607 O TYR A 49 -4.890 -3.519 -0.176 1.00 0.00 O ATOM 608 CB TYR A 49 -1.815 -4.220 0.844 1.00 0.00 C ATOM 609 CG TYR A 49 -1.737 -3.742 -0.585 1.00 0.00 C ATOM 610 CD1 TYR A 49 -1.431 -2.402 -0.856 1.00 0.00 C ATOM 611 CD2 TYR A 49 -1.964 -4.635 -1.637 1.00 0.00 C ATOM 612 CE1 TYR A 49 -1.355 -1.958 -2.181 1.00 0.00 C ATOM 613 CE2 TYR A 49 -1.886 -4.191 -2.963 1.00 0.00 C ATOM 614 CZ TYR A 49 -1.581 -2.853 -3.235 1.00 0.00 C ATOM 615 OH TYR A 49 -1.508 -2.413 -4.541 1.00 0.00 O ATOM 0 H TYR A 49 -2.489 -4.903 3.110 1.00 0.00 H new ATOM 0 HA TYR A 49 -3.194 -2.706 1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -0.990 -3.805 1.423 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -1.716 -5.305 0.881 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.254 -1.713 -0.044 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -2.200 -5.668 -1.427 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.122 -0.925 -2.391 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.061 -4.881 -3.775 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.690 -3.160 -5.149 1.00 0.00 H new ATOM 625 N SER A 50 -4.594 -5.581 0.676 1.00 0.00 N ATOM 626 CA SER A 50 -5.667 -6.166 -0.119 1.00 0.00 C ATOM 627 C SER A 50 -6.990 -5.465 0.172 1.00 0.00 C ATOM 628 O SER A 50 -7.753 -5.156 -0.743 1.00 0.00 O ATOM 629 CB SER A 50 -5.798 -7.656 0.202 1.00 0.00 C ATOM 630 OG SER A 50 -4.587 -8.318 -0.139 1.00 0.00 O ATOM 0 H SER A 50 -4.114 -6.237 1.293 1.00 0.00 H new ATOM 0 HA SER A 50 -5.425 -6.040 -1.174 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.016 -7.794 1.261 1.00 0.00 H new ATOM 0 HB3 SER A 50 -6.631 -8.088 -0.353 1.00 0.00 H new ATOM 0 HG SER A 50 -4.667 -9.273 0.067 1.00 0.00 H new ATOM 636 N ALA A 51 -7.251 -5.210 1.449 1.00 0.00 N ATOM 637 CA ALA A 51 -8.483 -4.538 1.848 1.00 0.00 C ATOM 638 C ALA A 51 -8.510 -3.110 1.313 1.00 0.00 C ATOM 639 O ALA A 51 -9.563 -2.600 0.930 1.00 0.00 O ATOM 640 CB ALA A 51 -8.599 -4.518 3.372 1.00 0.00 C ATOM 0 H ALA A 51 -6.631 -5.456 2.221 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.326 -5.087 1.429 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -9.522 -4.014 3.660 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -8.611 -5.540 3.749 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -7.747 -3.985 3.795 1.00 0.00 H new ATOM 646 N LEU A 52 -7.346 -2.469 1.296 1.00 0.00 N ATOM 647 CA LEU A 52 -7.250 -1.097 0.812 1.00 0.00 C ATOM 648 C LEU A 52 -7.651 -1.018 -0.658 1.00 0.00 C ATOM 649 O LEU A 52 -8.365 -0.104 -1.068 1.00 0.00 O ATOM 650 CB LEU A 52 -5.818 -0.582 0.981 1.00 0.00 C ATOM 651 CG LEU A 52 -5.730 0.865 0.487 1.00 0.00 C ATOM 652 CD1 LEU A 52 -4.906 1.692 1.475 1.00 0.00 C ATOM 653 CD2 LEU A 52 -5.051 0.898 -0.885 1.00 0.00 C ATOM 0 H LEU A 52 -6.463 -2.873 1.609 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.930 -0.477 1.396 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.522 -0.638 2.029 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -5.126 -1.211 0.421 1.00 0.00 H new ATOM 0 HG LEU A 52 -6.735 1.281 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.843 2.722 1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.384 1.671 2.454 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.903 1.273 1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.989 1.928 -1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.047 0.481 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -5.633 0.308 -1.593 1.00 0.00 H new ATOM 665 N ALA A 53 -7.184 -1.979 -1.448 1.00 0.00 N ATOM 666 CA ALA A 53 -7.500 -2.005 -2.871 1.00 0.00 C ATOM 667 C ALA A 53 -8.996 -2.212 -3.084 1.00 0.00 C ATOM 668 O ALA A 53 -9.600 -1.596 -3.963 1.00 0.00 O ATOM 669 CB ALA A 53 -6.726 -3.133 -3.557 1.00 0.00 C ATOM 0 H ALA A 53 -6.590 -2.745 -1.130 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.211 -1.048 -3.305 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -6.967 -3.146 -4.620 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.656 -2.970 -3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.003 -4.088 -3.110 1.00 0.00 H new ATOM 675 N LYS A 54 -9.590 -3.082 -2.273 1.00 0.00 N ATOM 676 CA LYS A 54 -11.018 -3.361 -2.379 1.00 0.00 C ATOM 677 C LYS A 54 -11.835 -2.112 -2.073 1.00 0.00 C ATOM 678 O LYS A 54 -12.819 -1.818 -2.754 1.00 0.00 O ATOM 679 CB LYS A 54 -11.406 -4.477 -1.408 1.00 0.00 C ATOM 680 CG LYS A 54 -10.790 -5.798 -1.874 1.00 0.00 C ATOM 681 CD LYS A 54 -11.158 -6.910 -0.889 1.00 0.00 C ATOM 682 CE LYS A 54 -10.548 -8.231 -1.358 1.00 0.00 C ATOM 683 NZ LYS A 54 -10.899 -9.312 -0.394 1.00 0.00 N1+ ATOM 0 H LYS A 54 -9.109 -3.603 -1.540 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.230 -3.677 -3.400 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.059 -4.236 -0.403 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.491 -4.568 -1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.151 -6.048 -2.872 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.706 -5.702 -1.942 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.793 -6.663 0.108 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.242 -7.003 -0.818 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -10.918 -8.482 -2.352 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.465 -8.136 -1.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -10.484 -10.210 -0.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.525 -9.073 0.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -11.933 -9.408 -0.341 1.00 0.00 H new ATOM 697 N LEU A 55 -11.423 -1.379 -1.045 1.00 0.00 N ATOM 698 CA LEU A 55 -12.124 -0.162 -0.656 1.00 0.00 C ATOM 699 C LEU A 55 -13.633 -0.369 -0.724 1.00 0.00 C ATOM 700 O LEU A 55 -14.113 -1.501 -0.772 1.00 0.00 O ATOM 701 CB LEU A 55 -11.723 0.992 -1.578 1.00 0.00 C ATOM 702 CG LEU A 55 -11.609 2.284 -0.764 1.00 0.00 C ATOM 703 CD1 LEU A 55 -10.260 2.319 -0.043 1.00 0.00 C ATOM 704 CD2 LEU A 55 -11.714 3.487 -1.704 1.00 0.00 C ATOM 0 H LEU A 55 -10.612 -1.605 -0.469 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.847 0.081 0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -10.772 0.770 -2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -12.463 1.113 -2.369 1.00 0.00 H new ATOM 0 HG LEU A 55 -12.413 2.322 -0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -10.181 3.239 0.536 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -10.183 1.462 0.626 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.454 2.281 -0.776 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -11.633 4.408 -1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -10.909 3.447 -2.438 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -12.675 3.464 -2.218 1.00 0.00 H new ATOM 716 N SER A 56 -14.377 0.733 -0.726 1.00 0.00 N ATOM 717 CA SER A 56 -15.832 0.660 -0.789 1.00 0.00 C ATOM 718 C SER A 56 -16.352 -0.456 0.112 1.00 0.00 C ATOM 719 O SER A 56 -16.345 -0.332 1.336 1.00 0.00 O ATOM 720 CB SER A 56 -16.282 0.408 -2.228 1.00 0.00 C ATOM 721 OG SER A 56 -17.628 -0.048 -2.226 1.00 0.00 O ATOM 0 H SER A 56 -14.000 1.680 -0.685 1.00 0.00 H new ATOM 0 HA SER A 56 -16.239 1.610 -0.444 1.00 0.00 H new ATOM 0 HB2 SER A 56 -16.197 1.324 -2.813 1.00 0.00 H new ATOM 0 HB3 SER A 56 -15.636 -0.333 -2.699 1.00 0.00 H new ATOM 0 HG SER A 56 -17.920 -0.209 -3.147 1.00 0.00 H new