USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 233 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 VAL N :NH3+ -162:sc= -0.102 (180deg=-0.817) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 155:sc= -0.0516 (180deg=-0.526) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.274 K(o=-0.27,f=-3!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.927 -0.655 -0.816 1.00 0.00 N ATOM 2 CA VAL A 1 2.535 -0.397 -2.116 1.00 0.00 C ATOM 3 C VAL A 1 2.305 -1.563 -3.071 1.00 0.00 C ATOM 4 O VAL A 1 2.098 -1.366 -4.268 1.00 0.00 O ATOM 5 CB VAL A 1 4.049 -0.145 -1.987 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.646 0.223 -3.336 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.322 0.943 -0.959 1.00 0.00 C ATOM 0 H1 VAL A 1 1.826 0.240 -0.296 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.990 -1.085 -0.950 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.531 -1.304 -0.273 1.00 0.00 H new ATOM 0 HA VAL A 1 2.058 0.497 -2.517 1.00 0.00 H new ATOM 0 HB VAL A 1 4.525 -1.064 -1.645 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.716 0.397 -3.225 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.482 -0.592 -4.041 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.168 1.128 -3.711 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.397 1.108 -0.881 1.00 0.00 H new ATOM 0 HG22 VAL A 1 3.834 1.867 -1.269 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.931 0.634 0.010 1.00 0.00 H new ATOM 17 N SER A 2 2.342 -2.778 -2.533 1.00 0.00 N ATOM 18 CA SER A 2 2.140 -3.977 -3.338 1.00 0.00 C ATOM 19 C SER A 2 0.654 -4.220 -3.587 1.00 0.00 C ATOM 20 O SER A 2 0.278 -4.943 -4.510 1.00 0.00 O ATOM 21 CB SER A 2 2.759 -5.192 -2.645 1.00 0.00 C ATOM 22 OG SER A 2 4.174 -5.150 -2.709 1.00 0.00 O ATOM 0 H SER A 2 2.510 -2.958 -1.543 1.00 0.00 H new ATOM 0 HA SER A 2 2.631 -3.827 -4.299 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.440 -5.222 -1.603 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.398 -6.106 -3.116 1.00 0.00 H new ATOM 0 HG SER A 2 4.545 -5.937 -2.258 1.00 0.00 H new ATOM 28 N VAL A 3 -0.186 -3.612 -2.755 1.00 0.00 N ATOM 29 CA VAL A 3 -1.631 -3.762 -2.884 1.00 0.00 C ATOM 30 C VAL A 3 -2.189 -2.815 -3.940 1.00 0.00 C ATOM 31 O VAL A 3 -3.289 -3.020 -4.453 1.00 0.00 O ATOM 32 CB VAL A 3 -2.344 -3.497 -1.545 1.00 0.00 C ATOM 33 CG1 VAL A 3 -3.825 -3.824 -1.654 1.00 0.00 C ATOM 34 CG2 VAL A 3 -1.693 -4.298 -0.427 1.00 0.00 C ATOM 0 H VAL A 3 0.109 -3.011 -1.985 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.817 -4.792 -3.189 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.248 -2.438 -1.306 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.312 -3.630 -0.698 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.279 -3.202 -2.425 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.947 -4.875 -1.917 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.210 -4.099 0.512 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.756 -5.362 -0.657 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.646 -4.008 -0.334 1.00 0.00 H new ATOM 44 N ASP A 4 -1.423 -1.778 -4.262 1.00 0.00 N ATOM 45 CA ASP A 4 -1.840 -0.799 -5.259 1.00 0.00 C ATOM 46 C ASP A 4 -1.989 -1.451 -6.630 1.00 0.00 C ATOM 47 O ASP A 4 -3.025 -1.341 -7.288 1.00 0.00 O ATOM 48 CB ASP A 4 -0.830 0.347 -5.333 1.00 0.00 C ATOM 49 CG ASP A 4 -1.463 1.695 -5.046 1.00 0.00 C ATOM 50 OD1 ASP A 4 -2.019 2.302 -5.985 1.00 0.00 O ATOM 51 OD2 ASP A 4 -1.403 2.142 -3.881 1.00 0.00 O ATOM 0 H ASP A 4 -0.510 -1.594 -3.847 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.809 -0.400 -4.958 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.027 0.166 -4.619 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.377 0.365 -6.324 1.00 0.00 H new ATOM 56 N PRO A 5 -0.931 -2.145 -7.074 1.00 0.00 N ATOM 57 CA PRO A 5 -0.920 -2.828 -8.372 1.00 0.00 C ATOM 58 C PRO A 5 -1.849 -4.037 -8.399 1.00 0.00 C ATOM 59 O PRO A 5 -2.048 -4.656 -9.444 1.00 0.00 O ATOM 60 CB PRO A 5 0.537 -3.269 -8.528 1.00 0.00 C ATOM 61 CG PRO A 5 1.051 -3.379 -7.134 1.00 0.00 C ATOM 62 CD PRO A 5 0.335 -2.319 -6.344 1.00 0.00 C ATOM 0 HA PRO A 5 -1.272 -2.182 -9.176 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.608 -4.222 -9.052 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.110 -2.544 -9.105 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.857 -4.370 -6.723 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.130 -3.227 -7.103 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.165 -2.632 -5.314 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.907 -1.392 -6.305 1.00 0.00 H new ATOM 70 N PHE A 6 -2.415 -4.368 -7.243 1.00 0.00 N ATOM 71 CA PHE A 6 -3.323 -5.504 -7.135 1.00 0.00 C ATOM 72 C PHE A 6 -4.767 -5.034 -6.989 1.00 0.00 C ATOM 73 O PHE A 6 -5.700 -5.837 -7.023 1.00 0.00 O ATOM 74 CB PHE A 6 -2.937 -6.380 -5.941 1.00 0.00 C ATOM 75 CG PHE A 6 -2.132 -7.590 -6.322 1.00 0.00 C ATOM 76 CD1 PHE A 6 -2.759 -8.761 -6.714 1.00 0.00 C ATOM 77 CD2 PHE A 6 -0.747 -7.555 -6.287 1.00 0.00 C ATOM 78 CE1 PHE A 6 -2.020 -9.876 -7.064 1.00 0.00 C ATOM 79 CE2 PHE A 6 -0.003 -8.667 -6.636 1.00 0.00 C ATOM 80 CZ PHE A 6 -0.641 -9.828 -7.026 1.00 0.00 C ATOM 0 H PHE A 6 -2.261 -3.866 -6.368 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.241 -6.091 -8.050 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.366 -5.782 -5.231 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.843 -6.703 -5.429 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.838 -8.804 -6.747 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.243 -6.649 -5.984 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.521 -10.783 -7.367 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.076 -8.628 -6.604 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.062 -10.697 -7.301 1.00 0.00 H new ATOM 90 N TYR A 7 -4.944 -3.728 -6.825 1.00 0.00 N ATOM 91 CA TYR A 7 -6.274 -3.150 -6.670 1.00 0.00 C ATOM 92 C TYR A 7 -7.141 -3.443 -7.891 1.00 0.00 C ATOM 93 O TYR A 7 -8.271 -3.913 -7.764 1.00 0.00 O ATOM 94 CB TYR A 7 -6.174 -1.639 -6.453 1.00 0.00 C ATOM 95 CG TYR A 7 -6.232 -1.231 -4.999 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.152 -1.807 -4.131 1.00 0.00 C ATOM 97 CD2 TYR A 7 -5.366 -0.270 -4.491 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.208 -1.437 -2.801 1.00 0.00 C ATOM 99 CE2 TYR A 7 -5.415 0.105 -3.163 1.00 0.00 C ATOM 100 CZ TYR A 7 -6.338 -0.481 -2.322 1.00 0.00 C ATOM 101 OH TYR A 7 -6.390 -0.110 -0.998 1.00 0.00 O ATOM 0 H TYR A 7 -4.183 -3.049 -6.796 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.741 -3.606 -5.797 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.240 -1.279 -6.886 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.985 -1.149 -6.992 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.835 -2.557 -4.503 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.642 0.191 -5.146 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.930 -1.894 -2.140 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.734 0.853 -2.785 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.709 0.573 -0.823 1.00 0.00 H new ATOM 111 N GLU A 8 -6.601 -3.163 -9.073 1.00 0.00 N ATOM 112 CA GLU A 8 -7.325 -3.397 -10.317 1.00 0.00 C ATOM 113 C GLU A 8 -7.538 -4.889 -10.551 1.00 0.00 C ATOM 114 O GLU A 8 -8.418 -5.290 -11.312 1.00 0.00 O ATOM 115 CB GLU A 8 -6.565 -2.788 -11.498 1.00 0.00 C ATOM 116 CG GLU A 8 -5.919 -1.449 -11.181 1.00 0.00 C ATOM 117 CD GLU A 8 -5.439 -0.725 -12.423 1.00 0.00 C ATOM 118 OE1 GLU A 8 -5.515 -1.314 -13.521 1.00 0.00 O ATOM 119 OE2 GLU A 8 -4.988 0.433 -12.296 1.00 0.00 O ATOM 0 H GLU A 8 -5.666 -2.774 -9.195 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.300 -2.917 -10.235 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.793 -3.487 -11.822 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.252 -2.661 -12.335 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.635 -0.820 -10.652 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.076 -1.607 -10.508 1.00 0.00 H new ATOM 126 N MET A 9 -6.725 -5.707 -9.890 1.00 0.00 N ATOM 127 CA MET A 9 -6.824 -7.156 -10.025 1.00 0.00 C ATOM 128 C MET A 9 -7.944 -7.708 -9.148 1.00 0.00 C ATOM 129 O MET A 9 -8.803 -8.455 -9.618 1.00 0.00 O ATOM 130 CB MET A 9 -5.496 -7.817 -9.652 1.00 0.00 C ATOM 131 CG MET A 9 -4.279 -7.078 -10.185 1.00 0.00 C ATOM 132 SD MET A 9 -4.215 -7.053 -11.987 1.00 0.00 S ATOM 133 CE MET A 9 -2.445 -7.048 -12.263 1.00 0.00 C ATOM 0 H MET A 9 -5.991 -5.391 -9.256 1.00 0.00 H new ATOM 0 HA MET A 9 -7.055 -7.384 -11.066 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.424 -7.883 -8.566 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.487 -8.838 -10.034 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.288 -6.054 -9.812 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.375 -7.550 -9.800 1.00 0.00 H new ATOM 0 HE1 MET A 9 -2.244 -7.033 -13.334 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.007 -6.164 -11.799 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.006 -7.944 -11.824 1.00 0.00 H new ATOM 143 N LEU A 10 -7.928 -7.337 -7.873 1.00 0.00 N ATOM 144 CA LEU A 10 -8.942 -7.796 -6.930 1.00 0.00 C ATOM 145 C LEU A 10 -10.263 -7.068 -7.155 1.00 0.00 C ATOM 146 O LEU A 10 -11.335 -7.668 -7.077 1.00 0.00 O ATOM 147 CB LEU A 10 -8.465 -7.579 -5.493 1.00 0.00 C ATOM 148 CG LEU A 10 -7.062 -8.091 -5.167 1.00 0.00 C ATOM 149 CD1 LEU A 10 -6.399 -7.204 -4.124 1.00 0.00 C ATOM 150 CD2 LEU A 10 -7.119 -9.533 -4.684 1.00 0.00 C ATOM 0 H LEU A 10 -7.224 -6.720 -7.468 1.00 0.00 H new ATOM 0 HA LEU A 10 -9.103 -8.861 -7.096 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.499 -6.511 -5.277 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -9.172 -8.063 -4.820 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.463 -8.057 -6.077 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.401 -7.584 -3.905 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.324 -6.186 -4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.996 -7.205 -3.212 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.111 -9.881 -4.457 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.734 -9.592 -3.786 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.552 -10.161 -5.463 1.00 0.00 H new ATOM 162 N ALA A 11 -10.178 -5.772 -7.435 1.00 0.00 N ATOM 163 CA ALA A 11 -11.367 -4.963 -7.676 1.00 0.00 C ATOM 164 C ALA A 11 -11.884 -5.156 -9.097 1.00 0.00 C ATOM 165 O ALA A 11 -12.917 -5.789 -9.312 1.00 0.00 O ATOM 166 CB ALA A 11 -11.067 -3.494 -7.416 1.00 0.00 C ATOM 0 H ALA A 11 -9.299 -5.260 -7.501 1.00 0.00 H new ATOM 0 HA ALA A 11 -12.145 -5.291 -6.987 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.963 -2.902 -7.600 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.752 -3.365 -6.380 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.270 -3.162 -8.081 1.00 0.00 H new ATOM 172 N ALA A 12 -11.159 -4.605 -10.066 1.00 0.00 N ATOM 173 CA ALA A 12 -11.544 -4.718 -11.467 1.00 0.00 C ATOM 174 C ALA A 12 -11.444 -6.162 -11.949 1.00 0.00 C ATOM 175 O ALA A 12 -10.463 -6.852 -11.673 1.00 0.00 O ATOM 176 CB ALA A 12 -10.676 -3.812 -12.327 1.00 0.00 C ATOM 0 H ALA A 12 -10.302 -4.076 -9.906 1.00 0.00 H new ATOM 0 HA ALA A 12 -12.583 -4.402 -11.559 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.974 -3.906 -13.371 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -10.800 -2.778 -12.006 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.631 -4.102 -12.221 1.00 0.00 H new ATOM 182 N ARG A 13 -12.466 -6.611 -12.670 1.00 0.00 N ATOM 183 CA ARG A 13 -12.494 -7.974 -13.189 1.00 0.00 C ATOM 184 C ARG A 13 -11.676 -8.084 -14.472 1.00 0.00 C ATOM 185 O ARG A 13 -11.618 -9.144 -15.095 1.00 0.00 O ATOM 186 CB ARG A 13 -13.936 -8.413 -13.451 1.00 0.00 C ATOM 187 CG ARG A 13 -14.917 -7.949 -12.387 1.00 0.00 C ATOM 188 CD ARG A 13 -14.504 -8.427 -11.003 1.00 0.00 C ATOM 189 NE ARG A 13 -15.554 -9.213 -10.360 1.00 0.00 N ATOM 190 CZ ARG A 13 -15.768 -10.499 -10.612 1.00 0.00 C ATOM 191 NH1 ARG A 13 -15.009 -11.141 -11.490 1.00 0.00 N ATOM 192 NH2 ARG A 13 -16.743 -11.146 -9.986 1.00 0.00 N ATOM 0 H ARG A 13 -13.285 -6.052 -12.908 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.052 -8.631 -12.440 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.254 -8.027 -14.419 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -13.970 -9.501 -13.515 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.976 -6.861 -12.395 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -15.913 -8.324 -12.621 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -13.598 -9.028 -11.082 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.262 -7.566 -10.379 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.156 -8.748 -9.680 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.259 -10.647 -11.973 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -15.175 -12.129 -11.682 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.329 -10.655 -9.310 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -16.906 -12.134 -10.180 1.00 0.00 H new ATOM 206 N LYS A 14 -11.045 -6.981 -14.861 1.00 0.00 N ATOM 207 CA LYS A 14 -10.229 -6.953 -16.070 1.00 0.00 C ATOM 208 C LYS A 14 -9.064 -7.931 -15.963 1.00 0.00 C ATOM 209 O LYS A 14 -8.453 -8.297 -16.967 1.00 0.00 O ATOM 210 CB LYS A 14 -9.700 -5.539 -16.319 1.00 0.00 C ATOM 211 CG LYS A 14 -10.795 -4.501 -16.495 1.00 0.00 C ATOM 212 CD LYS A 14 -11.135 -4.293 -17.961 1.00 0.00 C ATOM 213 CE LYS A 14 -12.251 -5.223 -18.412 1.00 0.00 C ATOM 214 NZ LYS A 14 -13.058 -4.627 -19.514 1.00 0.00 N ATOM 0 H LYS A 14 -11.083 -6.095 -14.357 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.856 -7.253 -16.909 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.064 -5.246 -15.484 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.072 -5.547 -17.210 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.687 -4.817 -15.955 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.475 -3.556 -16.057 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.435 -3.258 -18.123 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.247 -4.466 -18.570 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.823 -6.169 -18.745 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.901 -5.448 -17.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.808 -5.291 -19.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.487 -3.737 -19.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.443 -4.436 -20.331 1.00 0.00 H new ATOM 228 N LYS A 15 -8.762 -8.354 -14.740 1.00 0.00 N ATOM 229 CA LYS A 15 -7.673 -9.293 -14.501 1.00 0.00 C ATOM 230 C LYS A 15 -7.907 -10.600 -15.251 1.00 0.00 C ATOM 231 O LYS A 15 -7.055 -11.047 -16.019 1.00 0.00 O ATOM 232 CB LYS A 15 -7.530 -9.570 -13.003 1.00 0.00 C ATOM 233 CG LYS A 15 -6.173 -10.132 -12.614 1.00 0.00 C ATOM 234 CD LYS A 15 -6.305 -11.475 -11.915 1.00 0.00 C ATOM 235 CE LYS A 15 -6.951 -11.329 -10.546 1.00 0.00 C ATOM 236 NZ LYS A 15 -8.350 -11.841 -10.535 1.00 0.00 N ATOM 0 H LYS A 15 -9.257 -8.061 -13.898 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.751 -8.843 -14.870 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.702 -8.645 -12.453 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.306 -10.272 -12.696 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.555 -10.244 -13.505 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.661 -9.428 -11.958 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.901 -12.149 -12.530 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.320 -11.929 -11.807 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.361 -11.870 -9.806 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.946 -10.279 -10.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.609 -12.122 -9.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.995 -11.095 -10.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.423 -12.665 -11.166 1.00 0.00 H new ATOM 250 N ARG A 16 -9.067 -11.207 -15.024 1.00 0.00 N ATOM 251 CA ARG A 16 -9.413 -12.464 -15.678 1.00 0.00 C ATOM 252 C ARG A 16 -9.518 -12.278 -17.189 1.00 0.00 C ATOM 253 O ARG A 16 -9.435 -13.243 -17.950 1.00 0.00 O ATOM 254 CB ARG A 16 -10.733 -13.004 -15.127 1.00 0.00 C ATOM 255 CG ARG A 16 -11.956 -12.253 -15.629 1.00 0.00 C ATOM 256 CD ARG A 16 -13.001 -12.097 -14.536 1.00 0.00 C ATOM 257 NE ARG A 16 -14.350 -12.373 -15.025 1.00 0.00 N ATOM 258 CZ ARG A 16 -14.778 -13.587 -15.353 1.00 0.00 C ATOM 259 NH1 ARG A 16 -13.968 -14.631 -15.245 1.00 0.00 N ATOM 260 NH2 ARG A 16 -16.019 -13.759 -15.790 1.00 0.00 N ATOM 0 H ARG A 16 -9.783 -10.849 -14.392 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.620 -13.183 -15.471 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.827 -14.056 -15.398 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.709 -12.956 -14.038 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.657 -11.269 -15.991 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -12.390 -12.786 -16.475 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -12.768 -12.773 -13.713 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.960 -11.083 -14.137 1.00 0.00 H new ATOM 0 HE ARG A 16 -14.998 -11.591 -15.120 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -13.013 -14.503 -14.909 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -14.299 -15.562 -15.498 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -16.646 -12.959 -15.874 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -16.346 -14.692 -16.042 1.00 0.00 H new ATOM 274 N ILE A 17 -9.702 -11.033 -17.616 1.00 0.00 N ATOM 275 CA ILE A 17 -9.818 -10.722 -19.035 1.00 0.00 C ATOM 276 C ILE A 17 -8.445 -10.643 -19.695 1.00 0.00 C ATOM 277 O ILE A 17 -8.260 -11.100 -20.823 1.00 0.00 O ATOM 278 CB ILE A 17 -10.560 -9.392 -19.261 1.00 0.00 C ATOM 279 CG1 ILE A 17 -11.841 -9.350 -18.425 1.00 0.00 C ATOM 280 CG2 ILE A 17 -10.878 -9.207 -20.737 1.00 0.00 C ATOM 281 CD1 ILE A 17 -12.786 -10.497 -18.708 1.00 0.00 C ATOM 0 H ILE A 17 -9.774 -10.224 -16.999 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.391 -11.530 -19.489 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.914 -8.574 -18.944 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -11.576 -9.361 -17.368 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.358 -8.409 -18.614 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.403 -8.262 -20.881 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.951 -9.198 -21.311 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.509 -10.028 -21.079 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -13.672 -10.402 -18.080 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.081 -10.475 -19.757 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -12.287 -11.442 -18.491 1.00 0.00 H new ATOM 293 N SER A 18 -7.485 -10.062 -18.982 1.00 0.00 N ATOM 294 CA SER A 18 -6.128 -9.922 -19.499 1.00 0.00 C ATOM 295 C SER A 18 -5.344 -11.219 -19.325 1.00 0.00 C ATOM 296 O SER A 18 -4.165 -11.295 -19.670 1.00 0.00 O ATOM 297 CB SER A 18 -5.406 -8.776 -18.788 1.00 0.00 C ATOM 298 OG SER A 18 -5.993 -7.526 -19.107 1.00 0.00 O ATOM 0 H SER A 18 -7.621 -9.681 -18.046 1.00 0.00 H new ATOM 0 HA SER A 18 -6.192 -9.697 -20.564 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.441 -8.933 -17.710 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.354 -8.771 -19.075 1.00 0.00 H new ATOM 0 HG SER A 18 -5.514 -6.811 -18.639 1.00 0.00 H new ATOM 304 N VAL A 19 -6.008 -12.237 -18.787 1.00 0.00 N ATOM 305 CA VAL A 19 -5.374 -13.532 -18.568 1.00 0.00 C ATOM 306 C VAL A 19 -4.865 -14.123 -19.877 1.00 0.00 C ATOM 307 O VAL A 19 -5.517 -14.016 -20.916 1.00 0.00 O ATOM 308 CB VAL A 19 -6.348 -14.529 -17.912 1.00 0.00 C ATOM 309 CG1 VAL A 19 -7.382 -15.008 -18.920 1.00 0.00 C ATOM 310 CG2 VAL A 19 -5.586 -15.704 -17.317 1.00 0.00 C ATOM 0 H VAL A 19 -6.984 -12.190 -18.495 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.531 -13.363 -17.897 1.00 0.00 H new ATOM 0 HB VAL A 19 -6.873 -14.019 -17.104 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.061 -15.711 -18.438 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.948 -14.155 -19.294 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.878 -15.501 -19.751 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.289 -16.399 -16.858 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.033 -16.215 -18.105 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.889 -15.341 -16.562 1.00 0.00 H new ATOM 320 N LYS A 20 -3.694 -14.749 -19.821 1.00 0.00 N ATOM 321 CA LYS A 20 -3.095 -15.360 -21.002 1.00 0.00 C ATOM 322 C LYS A 20 -3.902 -16.573 -21.455 1.00 0.00 C ATOM 323 O LYS A 20 -3.788 -17.016 -22.598 1.00 0.00 O ATOM 324 CB LYS A 20 -1.651 -15.774 -20.711 1.00 0.00 C ATOM 325 CG LYS A 20 -0.819 -14.673 -20.076 1.00 0.00 C ATOM 326 CD LYS A 20 -0.582 -13.526 -21.043 1.00 0.00 C ATOM 327 CE LYS A 20 0.443 -13.893 -22.105 1.00 0.00 C ATOM 328 NZ LYS A 20 1.838 -13.697 -21.620 1.00 0.00 N ATOM 0 H LYS A 20 -3.141 -14.847 -18.970 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.100 -14.622 -21.804 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.657 -16.641 -20.050 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.177 -16.086 -21.642 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.325 -14.301 -19.185 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.139 -15.080 -19.751 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.522 -13.253 -21.522 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.239 -12.650 -20.493 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.304 -14.933 -22.400 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.279 -13.284 -22.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.507 -13.958 -22.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.979 -12.699 -21.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.003 -14.297 -20.787 1.00 0.00 H new ATOM 342 N LYS A 21 -4.718 -17.106 -20.552 1.00 0.00 N ATOM 343 CA LYS A 21 -5.546 -18.266 -20.858 1.00 0.00 C ATOM 344 C LYS A 21 -6.493 -17.968 -22.016 1.00 0.00 C ATOM 345 O LYS A 21 -6.718 -18.814 -22.882 1.00 0.00 O ATOM 346 CB LYS A 21 -6.347 -18.687 -19.624 1.00 0.00 C ATOM 347 CG LYS A 21 -5.490 -18.918 -18.392 1.00 0.00 C ATOM 348 CD LYS A 21 -6.342 -19.184 -17.162 1.00 0.00 C ATOM 349 CE LYS A 21 -7.043 -20.531 -17.251 1.00 0.00 C ATOM 350 NZ LYS A 21 -7.688 -20.906 -15.962 1.00 0.00 N ATOM 0 H LYS A 21 -4.824 -16.752 -19.601 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.888 -19.084 -21.152 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -7.087 -17.918 -19.402 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.895 -19.601 -19.852 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.824 -19.764 -18.564 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.860 -18.046 -18.217 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.715 -19.157 -16.271 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.084 -18.393 -17.054 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.796 -20.497 -18.038 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.322 -21.298 -17.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.155 -21.830 -16.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.966 -20.963 -15.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.395 -20.187 -15.705 1.00 0.00 H new ATOM 364 N LYS A 22 -7.045 -16.759 -22.026 1.00 0.00 N ATOM 365 CA LYS A 22 -7.967 -16.348 -23.078 1.00 0.00 C ATOM 366 C LYS A 22 -7.218 -16.064 -24.377 1.00 0.00 C ATOM 367 O LYS A 22 -7.808 -16.065 -25.456 1.00 0.00 O ATOM 368 CB LYS A 22 -8.746 -15.104 -22.644 1.00 0.00 C ATOM 369 CG LYS A 22 -9.671 -14.560 -23.720 1.00 0.00 C ATOM 370 CD LYS A 22 -10.392 -13.307 -23.253 1.00 0.00 C ATOM 371 CE LYS A 22 -10.144 -12.138 -24.194 1.00 0.00 C ATOM 372 NZ LYS A 22 -11.218 -12.014 -25.218 1.00 0.00 N ATOM 0 H LYS A 22 -6.870 -16.047 -21.317 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.667 -17.165 -23.253 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.334 -15.344 -21.758 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.040 -14.325 -22.356 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.095 -14.336 -24.618 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.402 -15.322 -23.992 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.462 -13.504 -23.190 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.056 -13.045 -22.250 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.083 -11.215 -23.618 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.182 -12.269 -24.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.013 -11.206 -25.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.260 -12.885 -25.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.132 -11.864 -24.746 1.00 0.00 H new ATOM 386 N GLN A 23 -5.916 -15.822 -24.263 1.00 0.00 N ATOM 387 CA GLN A 23 -5.087 -15.537 -25.428 1.00 0.00 C ATOM 388 C GLN A 23 -4.790 -16.813 -26.210 1.00 0.00 C ATOM 389 O GLN A 23 -4.437 -16.762 -27.387 1.00 0.00 O ATOM 390 CB GLN A 23 -3.779 -14.871 -25.000 1.00 0.00 C ATOM 391 CG GLN A 23 -3.975 -13.695 -24.057 1.00 0.00 C ATOM 392 CD GLN A 23 -4.598 -12.495 -24.743 1.00 0.00 C ATOM 393 OE1 GLN A 23 -4.960 -12.556 -25.918 1.00 0.00 O ATOM 394 NE2 GLN A 23 -4.727 -11.395 -24.010 1.00 0.00 N ATOM 0 H GLN A 23 -5.413 -15.818 -23.376 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.638 -14.855 -26.076 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.145 -15.613 -24.515 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.247 -14.529 -25.888 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.609 -14.003 -23.225 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.012 -13.408 -23.635 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.413 -11.389 -23.040 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.140 -10.556 -24.418 1.00 0.00 H new ATOM 403 N GLU A 24 -4.936 -17.956 -25.545 1.00 0.00 N ATOM 404 CA GLU A 24 -4.682 -19.244 -26.179 1.00 0.00 C ATOM 405 C GLU A 24 -5.609 -19.456 -27.372 1.00 0.00 C ATOM 406 O GLU A 24 -6.598 -18.743 -27.536 1.00 0.00 O ATOM 407 CB GLU A 24 -4.865 -20.379 -25.168 1.00 0.00 C ATOM 408 CG GLU A 24 -3.724 -20.497 -24.172 1.00 0.00 C ATOM 409 CD GLU A 24 -2.383 -20.715 -24.844 1.00 0.00 C ATOM 410 OE1 GLU A 24 -2.258 -21.687 -25.618 1.00 0.00 O ATOM 411 OE2 GLU A 24 -1.458 -19.913 -24.597 1.00 0.00 O ATOM 0 H GLU A 24 -5.228 -18.015 -24.570 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.652 -19.248 -26.537 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.796 -20.223 -24.624 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.965 -21.321 -25.707 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.680 -19.591 -23.567 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.924 -21.325 -23.492 1.00 0.00 H new ATOM 418 N GLN A 25 -5.280 -20.441 -28.202 1.00 0.00 N ATOM 419 CA GLN A 25 -6.082 -20.747 -29.380 1.00 0.00 C ATOM 420 C GLN A 25 -7.380 -21.446 -28.990 1.00 0.00 C ATOM 421 O GLN A 25 -7.509 -22.003 -27.899 1.00 0.00 O ATOM 422 CB GLN A 25 -5.288 -21.623 -30.351 1.00 0.00 C ATOM 423 CG GLN A 25 -4.459 -20.830 -31.348 1.00 0.00 C ATOM 424 CD GLN A 25 -3.225 -21.580 -31.808 1.00 0.00 C ATOM 425 OE1 GLN A 25 -3.242 -22.804 -31.942 1.00 0.00 O ATOM 426 NE2 GLN A 25 -2.144 -20.849 -32.054 1.00 0.00 N ATOM 0 H GLN A 25 -4.464 -21.040 -28.080 1.00 0.00 H new ATOM 0 HA GLN A 25 -6.332 -19.807 -29.872 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.628 -22.276 -29.781 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.980 -22.266 -30.896 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.075 -20.586 -32.214 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.158 -19.886 -30.894 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.174 -19.837 -31.930 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.284 -21.300 -32.367 1.00 0.00 H new ATOM 435 N PRO A 26 -8.365 -21.418 -29.900 1.00 0.00 N ATOM 436 CA PRO A 26 -9.670 -22.045 -29.673 1.00 0.00 C ATOM 437 C PRO A 26 -9.588 -23.568 -29.664 1.00 0.00 C ATOM 438 O PRO A 26 -8.882 -24.157 -28.846 1.00 0.00 O ATOM 439 CB PRO A 26 -10.507 -21.561 -30.859 1.00 0.00 C ATOM 440 CG PRO A 26 -9.513 -21.263 -31.928 1.00 0.00 C ATOM 441 CD PRO A 26 -8.280 -20.772 -31.220 1.00 0.00 C ATOM 0 HA PRO A 26 -10.087 -21.778 -28.702 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -11.217 -22.323 -31.180 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -11.087 -20.675 -30.599 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -9.296 -22.153 -32.518 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -9.894 -20.509 -32.617 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.371 -21.058 -31.750 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.271 -19.685 -31.136 1.00 0.00 H new TER 449 PRO A 26