USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 251 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 7 GLN : amide:sc= -1.48 K(o=-1.5,f=-4.6) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.61! C(o=-1.6!,f=-12!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc=-0.00589 USER MOD Single : A 32 ASN : amide:sc= -5.11! C(o=-5.1!,f=-4.8!) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -167:sc= -0.151 (180deg=-0.542) USER MOD ----------------------------------------------------------------- ATOM 11 N LEU A 6 4.441 -5.093 -2.755 1.00 0.58 N ATOM 12 CA LEU A 6 3.217 -5.098 -3.552 1.00 0.44 C ATOM 13 C LEU A 6 2.228 -6.189 -3.128 1.00 0.32 C ATOM 14 O LEU A 6 1.024 -5.950 -3.079 1.00 0.36 O ATOM 15 CB LEU A 6 3.566 -5.264 -5.030 1.00 0.48 C ATOM 16 CG LEU A 6 3.420 -3.998 -5.876 1.00 0.58 C ATOM 17 CD1 LEU A 6 1.955 -3.605 -5.993 1.00 1.17 C ATOM 18 CD2 LEU A 6 4.235 -2.860 -5.279 1.00 0.93 C ATOM 0 HA LEU A 6 2.724 -4.141 -3.382 1.00 0.44 H new ATOM 0 HB2 LEU A 6 4.594 -5.618 -5.107 1.00 0.48 H new ATOM 0 HB3 LEU A 6 2.929 -6.041 -5.453 1.00 0.48 H new ATOM 0 HG LEU A 6 3.802 -4.204 -6.876 1.00 0.58 H new ATOM 0 HD11 LEU A 6 1.868 -2.702 -6.598 1.00 1.17 H new ATOM 0 HD12 LEU A 6 1.398 -4.414 -6.466 1.00 1.17 H new ATOM 0 HD13 LEU A 6 1.548 -3.417 -4.999 1.00 1.17 H new ATOM 0 HD21 LEU A 6 4.119 -1.968 -5.894 1.00 0.93 H new ATOM 0 HD22 LEU A 6 3.884 -2.652 -4.268 1.00 0.93 H new ATOM 0 HD23 LEU A 6 5.287 -3.144 -5.246 1.00 0.93 H new ATOM 30 N GLN A 7 2.727 -7.390 -2.865 1.00 0.32 N ATOM 31 CA GLN A 7 1.861 -8.509 -2.494 1.00 0.35 C ATOM 32 C GLN A 7 1.288 -8.379 -1.077 1.00 0.28 C ATOM 33 O GLN A 7 0.127 -8.712 -0.842 1.00 0.29 O ATOM 34 CB GLN A 7 2.612 -9.843 -2.661 1.00 0.53 C ATOM 35 CG GLN A 7 3.360 -10.320 -1.420 1.00 1.27 C ATOM 36 CD GLN A 7 2.485 -11.143 -0.495 1.00 1.82 C ATOM 37 OE1 GLN A 7 1.277 -11.255 -0.701 1.00 2.21 O ATOM 38 NE2 GLN A 7 3.093 -11.725 0.532 1.00 2.62 N ATOM 0 H GLN A 7 3.721 -7.617 -2.900 1.00 0.32 H new ATOM 0 HA GLN A 7 1.008 -8.489 -3.172 1.00 0.35 H new ATOM 0 HB2 GLN A 7 1.897 -10.612 -2.954 1.00 0.53 H new ATOM 0 HB3 GLN A 7 3.324 -9.742 -3.480 1.00 0.53 H new ATOM 0 HG2 GLN A 7 4.221 -10.915 -1.725 1.00 1.27 H new ATOM 0 HG3 GLN A 7 3.745 -9.457 -0.878 1.00 1.27 H new ATOM 0 HE21 GLN A 7 4.097 -11.605 0.665 1.00 2.62 H new ATOM 0 HE22 GLN A 7 2.556 -12.292 1.188 1.00 2.62 H new ATOM 47 N ASP A 8 2.108 -7.929 -0.132 1.00 0.32 N ATOM 48 CA ASP A 8 1.667 -7.805 1.254 1.00 0.36 C ATOM 49 C ASP A 8 0.507 -6.825 1.401 1.00 0.28 C ATOM 50 O ASP A 8 -0.396 -7.039 2.210 1.00 0.31 O ATOM 51 CB ASP A 8 2.835 -7.398 2.162 1.00 0.50 C ATOM 52 CG ASP A 8 3.179 -5.922 2.079 1.00 0.56 C ATOM 53 OD1 ASP A 8 2.287 -5.085 2.333 1.00 0.82 O ATOM 54 OD2 ASP A 8 4.343 -5.603 1.768 1.00 1.00 O ATOM 0 H ASP A 8 3.074 -7.646 -0.298 1.00 0.32 H new ATOM 0 HA ASP A 8 1.306 -8.785 1.565 1.00 0.36 H new ATOM 0 HB2 ASP A 8 2.587 -7.648 3.194 1.00 0.50 H new ATOM 0 HB3 ASP A 8 3.714 -7.984 1.894 1.00 0.50 H new ATOM 59 N LEU A 9 0.538 -5.749 0.628 1.00 0.23 N ATOM 60 CA LEU A 9 -0.515 -4.741 0.695 1.00 0.20 C ATOM 61 C LEU A 9 -1.869 -5.332 0.310 1.00 0.14 C ATOM 62 O LEU A 9 -2.894 -5.006 0.906 1.00 0.18 O ATOM 63 CB LEU A 9 -0.177 -3.552 -0.210 1.00 0.27 C ATOM 64 CG LEU A 9 -0.448 -3.763 -1.703 1.00 0.25 C ATOM 65 CD1 LEU A 9 -1.842 -3.284 -2.072 1.00 0.30 C ATOM 66 CD2 LEU A 9 0.602 -3.048 -2.542 1.00 0.34 C ATOM 0 H LEU A 9 1.275 -5.550 -0.049 1.00 0.23 H new ATOM 0 HA LEU A 9 -0.579 -4.391 1.725 1.00 0.20 H new ATOM 0 HB2 LEU A 9 -0.749 -2.687 0.127 1.00 0.27 H new ATOM 0 HB3 LEU A 9 0.877 -3.307 -0.081 1.00 0.27 H new ATOM 0 HG LEU A 9 -0.389 -4.831 -1.912 1.00 0.25 H new ATOM 0 HD11 LEU A 9 -2.012 -3.444 -3.137 1.00 0.30 H new ATOM 0 HD12 LEU A 9 -2.582 -3.842 -1.499 1.00 0.30 H new ATOM 0 HD13 LEU A 9 -1.934 -2.222 -1.846 1.00 0.30 H new ATOM 0 HD21 LEU A 9 0.394 -3.209 -3.600 1.00 0.34 H new ATOM 0 HD22 LEU A 9 0.576 -1.980 -2.325 1.00 0.34 H new ATOM 0 HD23 LEU A 9 1.589 -3.443 -2.303 1.00 0.34 H new ATOM 78 N LEU A 10 -1.873 -6.205 -0.687 1.00 0.14 N ATOM 79 CA LEU A 10 -3.108 -6.830 -1.143 1.00 0.20 C ATOM 80 C LEU A 10 -3.708 -7.730 -0.066 1.00 0.22 C ATOM 81 O LEU A 10 -4.909 -7.681 0.196 1.00 0.26 O ATOM 82 CB LEU A 10 -2.850 -7.636 -2.418 1.00 0.28 C ATOM 83 CG LEU A 10 -2.478 -6.802 -3.649 1.00 0.39 C ATOM 84 CD1 LEU A 10 -1.737 -7.653 -4.669 1.00 1.12 C ATOM 85 CD2 LEU A 10 -3.721 -6.186 -4.271 1.00 1.06 C ATOM 0 H LEU A 10 -1.038 -6.497 -1.195 1.00 0.14 H new ATOM 0 HA LEU A 10 -3.826 -6.038 -1.357 1.00 0.20 H new ATOM 0 HB2 LEU A 10 -2.047 -8.347 -2.224 1.00 0.28 H new ATOM 0 HB3 LEU A 10 -3.742 -8.218 -2.649 1.00 0.28 H new ATOM 0 HG LEU A 10 -1.817 -5.996 -3.330 1.00 0.39 H new ATOM 0 HD11 LEU A 10 -1.482 -7.043 -5.535 1.00 1.12 H new ATOM 0 HD12 LEU A 10 -0.825 -8.046 -4.221 1.00 1.12 H new ATOM 0 HD13 LEU A 10 -2.373 -8.481 -4.983 1.00 1.12 H new ATOM 0 HD21 LEU A 10 -3.438 -5.597 -5.144 1.00 1.06 H new ATOM 0 HD22 LEU A 10 -4.407 -6.977 -4.574 1.00 1.06 H new ATOM 0 HD23 LEU A 10 -4.211 -5.541 -3.542 1.00 1.06 H new ATOM 97 N ARG A 11 -2.868 -8.564 0.541 1.00 0.25 N ATOM 98 CA ARG A 11 -3.316 -9.494 1.577 1.00 0.33 C ATOM 99 C ARG A 11 -3.693 -8.785 2.884 1.00 0.32 C ATOM 100 O ARG A 11 -4.635 -9.192 3.565 1.00 0.40 O ATOM 101 CB ARG A 11 -2.235 -10.557 1.837 1.00 0.41 C ATOM 102 CG ARG A 11 -1.168 -10.143 2.846 1.00 1.44 C ATOM 103 CD ARG A 11 0.193 -10.709 2.488 1.00 1.98 C ATOM 104 NE ARG A 11 0.365 -12.076 2.971 1.00 2.82 N ATOM 105 CZ ARG A 11 0.545 -12.384 4.251 1.00 3.50 C ATOM 106 NH1 ARG A 11 0.580 -11.425 5.166 1.00 3.77 N ATOM 107 NH2 ARG A 11 0.692 -13.650 4.616 1.00 4.28 N ATOM 0 H ARG A 11 -1.871 -8.616 0.334 1.00 0.25 H new ATOM 0 HA ARG A 11 -4.221 -9.976 1.206 1.00 0.33 H new ATOM 0 HB2 ARG A 11 -2.717 -11.468 2.191 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -1.748 -10.800 0.892 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -1.110 -9.055 2.889 1.00 1.44 H new ATOM 0 HG3 ARG A 11 -1.455 -10.486 3.840 1.00 1.44 H new ATOM 0 HD2 ARG A 11 0.320 -10.689 1.406 1.00 1.98 H new ATOM 0 HD3 ARG A 11 0.972 -10.075 2.912 1.00 1.98 H new ATOM 0 HE ARG A 11 0.346 -12.835 2.290 1.00 2.82 H new ATOM 0 HH11 ARG A 11 0.469 -10.450 4.888 1.00 3.77 H new ATOM 0 HH12 ARG A 11 0.718 -11.662 6.148 1.00 3.77 H new ATOM 0 HH21 ARG A 11 0.667 -14.389 3.914 1.00 4.28 H new ATOM 0 HH22 ARG A 11 0.830 -13.885 5.599 1.00 4.28 H new ATOM 121 N THR A 12 -2.938 -7.752 3.251 1.00 0.26 N ATOM 122 CA THR A 12 -3.191 -7.038 4.499 1.00 0.29 C ATOM 123 C THR A 12 -4.368 -6.080 4.402 1.00 0.24 C ATOM 124 O THR A 12 -5.236 -6.061 5.275 1.00 0.28 O ATOM 125 CB THR A 12 -1.945 -6.256 4.960 1.00 0.34 C ATOM 126 OG1 THR A 12 -2.129 -5.788 6.302 1.00 0.41 O ATOM 127 CG2 THR A 12 -1.670 -5.074 4.039 1.00 0.30 C ATOM 0 H THR A 12 -2.153 -7.393 2.707 1.00 0.26 H new ATOM 0 HA THR A 12 -3.437 -7.806 5.233 1.00 0.29 H new ATOM 0 HB THR A 12 -1.089 -6.930 4.923 1.00 0.34 H new ATOM 0 HG1 THR A 12 -1.333 -5.294 6.588 1.00 0.41 H new ATOM 0 HG21 THR A 12 -0.786 -4.540 4.387 1.00 0.30 H new ATOM 0 HG22 THR A 12 -1.500 -5.435 3.025 1.00 0.30 H new ATOM 0 HG23 THR A 12 -2.527 -4.400 4.046 1.00 0.30 H new ATOM 135 N LEU A 13 -4.395 -5.285 3.348 1.00 0.17 N ATOM 136 CA LEU A 13 -5.469 -4.330 3.160 1.00 0.17 C ATOM 137 C LEU A 13 -6.756 -5.057 2.777 1.00 0.22 C ATOM 138 O LEU A 13 -7.823 -4.760 3.317 1.00 0.24 O ATOM 139 CB LEU A 13 -5.058 -3.296 2.113 1.00 0.18 C ATOM 140 CG LEU A 13 -3.963 -2.325 2.581 1.00 0.21 C ATOM 141 CD1 LEU A 13 -2.687 -2.515 1.778 1.00 0.32 C ATOM 142 CD2 LEU A 13 -4.434 -0.884 2.481 1.00 0.24 C ATOM 0 H LEU A 13 -3.688 -5.282 2.613 1.00 0.17 H new ATOM 0 HA LEU A 13 -5.662 -3.800 4.093 1.00 0.17 H new ATOM 0 HB2 LEU A 13 -4.709 -3.817 1.222 1.00 0.18 H new ATOM 0 HB3 LEU A 13 -5.937 -2.721 1.822 1.00 0.18 H new ATOM 0 HG LEU A 13 -3.750 -2.548 3.627 1.00 0.21 H new ATOM 0 HD11 LEU A 13 -1.928 -1.816 2.129 1.00 0.32 H new ATOM 0 HD12 LEU A 13 -2.326 -3.536 1.905 1.00 0.32 H new ATOM 0 HD13 LEU A 13 -2.890 -2.330 0.723 1.00 0.32 H new ATOM 0 HD21 LEU A 13 -3.640 -0.218 2.818 1.00 0.24 H new ATOM 0 HD22 LEU A 13 -4.685 -0.654 1.445 1.00 0.24 H new ATOM 0 HD23 LEU A 13 -5.315 -0.745 3.107 1.00 0.24 H new ATOM 154 N LYS A 14 -6.633 -6.043 1.876 1.00 0.27 N ATOM 155 CA LYS A 14 -7.767 -6.873 1.422 1.00 0.37 C ATOM 156 C LYS A 14 -9.111 -6.152 1.531 1.00 0.56 C ATOM 157 O LYS A 14 -9.928 -6.480 2.391 1.00 1.58 O ATOM 158 CB LYS A 14 -7.823 -8.167 2.243 1.00 0.44 C ATOM 159 CG LYS A 14 -6.846 -9.235 1.782 1.00 0.66 C ATOM 160 CD LYS A 14 -7.177 -9.731 0.384 1.00 1.50 C ATOM 161 CE LYS A 14 -6.814 -11.197 0.214 1.00 1.77 C ATOM 162 NZ LYS A 14 -8.003 -12.028 -0.124 1.00 2.37 N ATOM 0 H LYS A 14 -5.745 -6.290 1.439 1.00 0.27 H new ATOM 0 HA LYS A 14 -7.597 -7.092 0.368 1.00 0.37 H new ATOM 0 HB2 LYS A 14 -7.621 -7.931 3.288 1.00 0.44 H new ATOM 0 HB3 LYS A 14 -8.835 -8.571 2.197 1.00 0.44 H new ATOM 0 HG2 LYS A 14 -5.833 -8.832 1.795 1.00 0.66 H new ATOM 0 HG3 LYS A 14 -6.865 -10.072 2.480 1.00 0.66 H new ATOM 0 HD2 LYS A 14 -8.241 -9.593 0.190 1.00 1.50 H new ATOM 0 HD3 LYS A 14 -6.639 -9.134 -0.352 1.00 1.50 H new ATOM 0 HE2 LYS A 14 -6.066 -11.297 -0.572 1.00 1.77 H new ATOM 0 HE3 LYS A 14 -6.361 -11.568 1.134 1.00 1.77 H new ATOM 0 HZ1 LYS A 14 -7.713 -13.021 -0.232 1.00 2.37 H new ATOM 0 HZ2 LYS A 14 -8.707 -11.953 0.638 1.00 2.37 H new ATOM 0 HZ3 LYS A 14 -8.420 -11.691 -1.015 1.00 2.37 H new ATOM 176 N SER A 15 -9.332 -5.164 0.672 1.00 0.67 N ATOM 177 CA SER A 15 -10.577 -4.403 0.703 1.00 0.60 C ATOM 178 C SER A 15 -10.833 -3.869 2.113 1.00 0.50 C ATOM 179 O SER A 15 -11.802 -4.255 2.765 1.00 0.60 O ATOM 180 CB SER A 15 -11.749 -5.281 0.256 1.00 0.75 C ATOM 181 OG SER A 15 -11.725 -5.492 -1.144 1.00 1.60 O ATOM 0 H SER A 15 -8.672 -4.872 -0.049 1.00 0.67 H new ATOM 0 HA SER A 15 -10.487 -3.562 0.016 1.00 0.60 H new ATOM 0 HB2 SER A 15 -11.706 -6.240 0.772 1.00 0.75 H new ATOM 0 HB3 SER A 15 -12.690 -4.809 0.539 1.00 0.75 H new ATOM 0 HG SER A 15 -12.483 -6.057 -1.403 1.00 1.60 H new ATOM 187 N PRO A 16 -9.952 -2.979 2.604 1.00 0.41 N ATOM 188 CA PRO A 16 -10.074 -2.401 3.947 1.00 0.50 C ATOM 189 C PRO A 16 -11.338 -1.562 4.111 1.00 0.68 C ATOM 190 O PRO A 16 -12.096 -1.747 5.062 1.00 1.49 O ATOM 191 CB PRO A 16 -8.825 -1.519 4.092 1.00 0.55 C ATOM 192 CG PRO A 16 -7.906 -1.930 2.995 1.00 0.35 C ATOM 193 CD PRO A 16 -8.766 -2.476 1.894 1.00 0.37 C ATOM 0 HA PRO A 16 -10.146 -3.179 4.707 1.00 0.50 H new ATOM 0 HB2 PRO A 16 -9.081 -0.463 4.012 1.00 0.55 H new ATOM 0 HB3 PRO A 16 -8.358 -1.660 5.067 1.00 0.55 H new ATOM 0 HG2 PRO A 16 -7.319 -1.081 2.643 1.00 0.35 H new ATOM 0 HG3 PRO A 16 -7.199 -2.683 3.344 1.00 0.35 H new ATOM 0 HD2 PRO A 16 -9.029 -1.705 1.170 1.00 0.37 H new ATOM 0 HD3 PRO A 16 -8.260 -3.270 1.345 1.00 0.37 H new ATOM 254 N VAL A 25 -6.386 -0.133 -1.354 1.00 0.26 N ATOM 255 CA VAL A 25 -5.141 -0.083 -0.603 1.00 0.18 C ATOM 256 C VAL A 25 -4.689 1.352 -0.352 1.00 0.15 C ATOM 257 O VAL A 25 -4.174 1.674 0.719 1.00 0.18 O ATOM 258 CB VAL A 25 -4.015 -0.868 -1.323 1.00 0.19 C ATOM 259 CG1 VAL A 25 -4.000 -0.541 -2.809 1.00 0.23 C ATOM 260 CG2 VAL A 25 -2.640 -0.598 -0.702 1.00 0.23 C ATOM 0 HA VAL A 25 -5.338 -0.555 0.360 1.00 0.18 H new ATOM 0 HB VAL A 25 -4.228 -1.929 -1.197 1.00 0.19 H new ATOM 0 HG11 VAL A 25 -3.203 -1.102 -3.297 1.00 0.23 H new ATOM 0 HG12 VAL A 25 -4.958 -0.813 -3.251 1.00 0.23 H new ATOM 0 HG13 VAL A 25 -3.828 0.527 -2.945 1.00 0.23 H new ATOM 0 HG21 VAL A 25 -1.881 -1.168 -1.237 1.00 0.23 H new ATOM 0 HG22 VAL A 25 -2.412 0.466 -0.772 1.00 0.23 H new ATOM 0 HG23 VAL A 25 -2.648 -0.899 0.346 1.00 0.23 H new ATOM 270 N LEU A 26 -4.858 2.198 -1.350 1.00 0.15 N ATOM 271 CA LEU A 26 -4.441 3.585 -1.246 1.00 0.15 C ATOM 272 C LEU A 26 -5.133 4.309 -0.098 1.00 0.15 C ATOM 273 O LEU A 26 -4.611 5.297 0.419 1.00 0.14 O ATOM 274 CB LEU A 26 -4.696 4.319 -2.559 1.00 0.21 C ATOM 275 CG LEU A 26 -4.249 3.573 -3.815 1.00 0.39 C ATOM 276 CD1 LEU A 26 -5.452 3.011 -4.558 1.00 1.01 C ATOM 277 CD2 LEU A 26 -3.441 4.490 -4.720 1.00 1.02 C ATOM 0 H LEU A 26 -5.282 1.949 -2.244 1.00 0.15 H new ATOM 0 HA LEU A 26 -3.371 3.584 -1.036 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.763 4.528 -2.639 1.00 0.21 H new ATOM 0 HB3 LEU A 26 -4.185 5.281 -2.525 1.00 0.21 H new ATOM 0 HG LEU A 26 -3.613 2.741 -3.514 1.00 0.39 H new ATOM 0 HD11 LEU A 26 -5.115 2.483 -5.450 1.00 1.01 H new ATOM 0 HD12 LEU A 26 -5.990 2.320 -3.909 1.00 1.01 H new ATOM 0 HD13 LEU A 26 -6.114 3.827 -4.848 1.00 1.01 H new ATOM 0 HD21 LEU A 26 -3.131 3.942 -5.610 1.00 1.02 H new ATOM 0 HD22 LEU A 26 -4.053 5.343 -5.014 1.00 1.02 H new ATOM 0 HD23 LEU A 26 -2.559 4.844 -4.186 1.00 1.02 H new ATOM 289 N ASN A 27 -6.314 3.844 0.289 1.00 0.17 N ATOM 290 CA ASN A 27 -7.050 4.497 1.361 1.00 0.19 C ATOM 291 C ASN A 27 -6.191 4.620 2.616 1.00 0.17 C ATOM 292 O ASN A 27 -6.052 5.711 3.167 1.00 0.18 O ATOM 293 CB ASN A 27 -8.326 3.719 1.683 1.00 0.24 C ATOM 294 CG ASN A 27 -8.061 2.242 1.897 1.00 1.17 C ATOM 295 OD1 ASN A 27 -6.927 1.779 1.781 1.00 2.09 O ATOM 296 ND2 ASN A 27 -9.111 1.493 2.212 1.00 1.79 N ATOM 0 H ASN A 27 -6.776 3.030 -0.116 1.00 0.17 H new ATOM 0 HA ASN A 27 -7.317 5.498 1.023 1.00 0.19 H new ATOM 0 HB2 ASN A 27 -8.787 4.136 2.578 1.00 0.24 H new ATOM 0 HB3 ASN A 27 -9.040 3.843 0.869 1.00 0.24 H new ATOM 0 HD21 ASN A 27 -8.995 0.492 2.368 1.00 1.79 H new ATOM 0 HD22 ASN A 27 -10.034 1.919 2.298 1.00 1.79 H new ATOM 303 N ILE A 28 -5.583 3.519 3.049 1.00 0.16 N ATOM 304 CA ILE A 28 -4.714 3.570 4.219 1.00 0.17 C ATOM 305 C ILE A 28 -3.433 4.310 3.880 1.00 0.14 C ATOM 306 O ILE A 28 -2.882 5.037 4.703 1.00 0.17 O ATOM 307 CB ILE A 28 -4.374 2.185 4.798 1.00 0.18 C ATOM 308 CG1 ILE A 28 -5.574 1.238 4.669 1.00 0.19 C ATOM 309 CG2 ILE A 28 -3.951 2.324 6.255 1.00 0.23 C ATOM 310 CD1 ILE A 28 -5.435 -0.046 5.464 1.00 0.22 C ATOM 0 H ILE A 28 -5.673 2.599 2.618 1.00 0.16 H new ATOM 0 HA ILE A 28 -5.271 4.101 4.991 1.00 0.17 H new ATOM 0 HB ILE A 28 -3.546 1.758 4.232 1.00 0.18 H new ATOM 0 HG12 ILE A 28 -6.473 1.760 4.996 1.00 0.19 H new ATOM 0 HG13 ILE A 28 -5.716 0.989 3.617 1.00 0.19 H new ATOM 0 HG21 ILE A 28 -3.712 1.341 6.660 1.00 0.23 H new ATOM 0 HG22 ILE A 28 -3.073 2.967 6.319 1.00 0.23 H new ATOM 0 HG23 ILE A 28 -4.766 2.764 6.830 1.00 0.23 H new ATOM 0 HD11 ILE A 28 -6.323 -0.661 5.320 1.00 0.22 H new ATOM 0 HD12 ILE A 28 -4.556 -0.592 5.122 1.00 0.22 H new ATOM 0 HD13 ILE A 28 -5.325 0.191 6.522 1.00 0.22 H new ATOM 322 N LEU A 29 -2.966 4.116 2.653 1.00 0.12 N ATOM 323 CA LEU A 29 -1.752 4.764 2.189 1.00 0.11 C ATOM 324 C LEU A 29 -1.844 6.268 2.384 1.00 0.12 C ATOM 325 O LEU A 29 -0.848 6.921 2.686 1.00 0.14 O ATOM 326 CB LEU A 29 -1.493 4.444 0.714 1.00 0.14 C ATOM 327 CG LEU A 29 -1.116 2.986 0.383 1.00 0.18 C ATOM 328 CD1 LEU A 29 -0.127 2.941 -0.769 1.00 0.22 C ATOM 329 CD2 LEU A 29 -0.528 2.262 1.586 1.00 0.21 C ATOM 0 H LEU A 29 -3.413 3.513 1.962 1.00 0.12 H new ATOM 0 HA LEU A 29 -0.919 4.381 2.779 1.00 0.11 H new ATOM 0 HB2 LEU A 29 -2.387 4.703 0.147 1.00 0.14 H new ATOM 0 HB3 LEU A 29 -0.692 5.093 0.360 1.00 0.14 H new ATOM 0 HG LEU A 29 -2.036 2.475 0.097 1.00 0.18 H new ATOM 0 HD11 LEU A 29 0.128 1.904 -0.989 1.00 0.22 H new ATOM 0 HD12 LEU A 29 -0.574 3.400 -1.651 1.00 0.22 H new ATOM 0 HD13 LEU A 29 0.776 3.486 -0.495 1.00 0.22 H new ATOM 0 HD21 LEU A 29 -0.277 1.238 1.308 1.00 0.21 H new ATOM 0 HD22 LEU A 29 0.372 2.779 1.918 1.00 0.21 H new ATOM 0 HD23 LEU A 29 -1.258 2.249 2.395 1.00 0.21 H new ATOM 341 N LYS A 30 -3.045 6.819 2.212 1.00 0.14 N ATOM 342 CA LYS A 30 -3.244 8.253 2.377 1.00 0.19 C ATOM 343 C LYS A 30 -2.695 8.696 3.728 1.00 0.19 C ATOM 344 O LYS A 30 -2.213 9.819 3.878 1.00 0.23 O ATOM 345 CB LYS A 30 -4.732 8.611 2.247 1.00 0.23 C ATOM 346 CG LYS A 30 -5.558 8.321 3.493 1.00 0.25 C ATOM 347 CD LYS A 30 -5.875 9.595 4.261 1.00 0.38 C ATOM 348 CE LYS A 30 -4.875 9.837 5.380 1.00 0.94 C ATOM 349 NZ LYS A 30 -5.461 10.649 6.482 1.00 1.37 N ATOM 0 H LYS A 30 -3.885 6.298 1.961 1.00 0.14 H new ATOM 0 HA LYS A 30 -2.704 8.779 1.590 1.00 0.19 H new ATOM 0 HB2 LYS A 30 -4.819 9.671 2.006 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -5.155 8.058 1.408 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.486 7.826 3.208 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -5.014 7.631 4.139 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -5.869 10.444 3.577 1.00 0.38 H new ATOM 0 HD3 LYS A 30 -6.880 9.529 4.678 1.00 0.38 H new ATOM 0 HE2 LYS A 30 -4.534 8.880 5.776 1.00 0.94 H new ATOM 0 HE3 LYS A 30 -3.999 10.347 4.980 1.00 0.94 H new ATOM 0 HZ1 LYS A 30 -4.748 10.792 7.225 1.00 1.37 H new ATOM 0 HZ2 LYS A 30 -5.763 11.572 6.110 1.00 1.37 H new ATOM 0 HZ3 LYS A 30 -6.282 10.151 6.881 1.00 1.37 H new ATOM 363 N SER A 31 -2.734 7.785 4.696 1.00 0.19 N ATOM 364 CA SER A 31 -2.199 8.064 6.021 1.00 0.23 C ATOM 365 C SER A 31 -0.690 8.239 5.910 1.00 0.19 C ATOM 366 O SER A 31 -0.152 9.282 6.282 1.00 0.25 O ATOM 367 CB SER A 31 -2.545 6.930 6.990 1.00 0.29 C ATOM 368 OG SER A 31 -3.931 6.914 7.283 1.00 1.26 O ATOM 0 H SER A 31 -3.129 6.851 4.587 1.00 0.19 H new ATOM 0 HA SER A 31 -2.644 8.979 6.413 1.00 0.23 H new ATOM 0 HB2 SER A 31 -2.251 5.974 6.556 1.00 0.29 H new ATOM 0 HB3 SER A 31 -1.977 7.050 7.912 1.00 0.29 H new ATOM 0 HG SER A 31 -4.126 6.180 7.902 1.00 1.26 H new ATOM 374 N ASN A 32 -0.028 7.208 5.354 1.00 0.18 N ATOM 375 CA ASN A 32 1.430 7.199 5.115 1.00 0.25 C ATOM 376 C ASN A 32 2.289 6.500 6.189 1.00 0.20 C ATOM 377 O ASN A 32 3.457 6.218 5.919 1.00 0.20 O ATOM 378 CB ASN A 32 1.976 8.620 4.904 1.00 0.39 C ATOM 379 CG ASN A 32 1.130 9.441 3.951 1.00 1.28 C ATOM 380 OD1 ASN A 32 0.486 8.904 3.054 1.00 2.23 O ATOM 381 ND2 ASN A 32 1.126 10.756 4.147 1.00 1.61 N ATOM 0 H ASN A 32 -0.492 6.350 5.055 1.00 0.18 H new ATOM 0 HA ASN A 32 1.524 6.599 4.210 1.00 0.25 H new ATOM 0 HB2 ASN A 32 2.029 9.130 5.866 1.00 0.39 H new ATOM 0 HB3 ASN A 32 2.994 8.559 4.518 1.00 0.39 H new ATOM 0 HD21 ASN A 32 0.573 11.360 3.540 1.00 1.61 H new ATOM 0 HD22 ASN A 32 1.676 11.160 4.905 1.00 1.61 H new ATOM 388 N PRO A 33 1.803 6.239 7.423 1.00 0.20 N ATOM 389 CA PRO A 33 2.655 5.625 8.449 1.00 0.21 C ATOM 390 C PRO A 33 2.917 4.120 8.313 1.00 0.17 C ATOM 391 O PRO A 33 4.070 3.691 8.323 1.00 0.21 O ATOM 392 CB PRO A 33 1.871 5.887 9.737 1.00 0.26 C ATOM 393 CG PRO A 33 0.448 5.925 9.305 1.00 0.27 C ATOM 394 CD PRO A 33 0.457 6.547 7.940 1.00 0.25 C ATOM 0 HA PRO A 33 3.657 6.051 8.390 1.00 0.21 H new ATOM 0 HB2 PRO A 33 2.042 5.101 10.473 1.00 0.26 H new ATOM 0 HB3 PRO A 33 2.171 6.827 10.200 1.00 0.26 H new ATOM 0 HG2 PRO A 33 0.020 4.923 9.276 1.00 0.27 H new ATOM 0 HG3 PRO A 33 -0.157 6.510 9.998 1.00 0.27 H new ATOM 0 HD2 PRO A 33 -0.322 6.127 7.304 1.00 0.25 H new ATOM 0 HD3 PRO A 33 0.283 7.622 7.989 1.00 0.25 H new ATOM 402 N GLN A 34 1.858 3.314 8.257 1.00 0.16 N ATOM 403 CA GLN A 34 2.038 1.855 8.203 1.00 0.19 C ATOM 404 C GLN A 34 2.312 1.275 6.814 1.00 0.18 C ATOM 405 O GLN A 34 3.375 0.706 6.564 1.00 0.22 O ATOM 406 CB GLN A 34 0.805 1.128 8.795 1.00 0.26 C ATOM 407 CG GLN A 34 -0.387 2.020 9.125 1.00 0.25 C ATOM 408 CD GLN A 34 -1.454 1.297 9.923 1.00 0.39 C ATOM 409 OE1 GLN A 34 -1.419 0.075 10.066 1.00 0.87 O ATOM 410 NE2 GLN A 34 -2.412 2.051 10.450 1.00 1.35 N ATOM 0 H GLN A 34 0.888 3.630 8.248 1.00 0.16 H new ATOM 0 HA GLN A 34 2.935 1.681 8.797 1.00 0.19 H new ATOM 0 HB2 GLN A 34 0.481 0.365 8.088 1.00 0.26 H new ATOM 0 HB3 GLN A 34 1.112 0.610 9.704 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.042 2.887 9.689 1.00 0.25 H new ATOM 0 HG3 GLN A 34 -0.823 2.395 8.199 1.00 0.25 H new ATOM 0 HE21 GLN A 34 -2.403 3.061 10.307 1.00 1.35 H new ATOM 0 HE22 GLN A 34 -3.157 1.620 10.998 1.00 1.35 H new ATOM 419 N LEU A 35 1.320 1.377 5.939 1.00 0.17 N ATOM 420 CA LEU A 35 1.412 0.816 4.598 1.00 0.20 C ATOM 421 C LEU A 35 2.287 1.602 3.635 1.00 0.17 C ATOM 422 O LEU A 35 3.187 1.044 3.008 1.00 0.20 O ATOM 423 CB LEU A 35 0.015 0.621 4.041 1.00 0.26 C ATOM 424 CG LEU A 35 -0.771 -0.481 4.747 1.00 0.37 C ATOM 425 CD1 LEU A 35 -2.254 -0.197 4.696 1.00 0.83 C ATOM 426 CD2 LEU A 35 -0.465 -1.836 4.129 1.00 0.91 C ATOM 0 H LEU A 35 0.436 1.847 6.136 1.00 0.17 H new ATOM 0 HA LEU A 35 1.919 -0.144 4.697 1.00 0.20 H new ATOM 0 HB2 LEU A 35 -0.535 1.559 4.123 1.00 0.26 H new ATOM 0 HB3 LEU A 35 0.085 0.384 2.979 1.00 0.26 H new ATOM 0 HG LEU A 35 -0.464 -0.503 5.793 1.00 0.37 H new ATOM 0 HD11 LEU A 35 -2.795 -0.995 5.205 1.00 0.83 H new ATOM 0 HD12 LEU A 35 -2.460 0.753 5.189 1.00 0.83 H new ATOM 0 HD13 LEU A 35 -2.579 -0.144 3.657 1.00 0.83 H new ATOM 0 HD21 LEU A 35 -1.035 -2.609 4.646 1.00 0.91 H new ATOM 0 HD22 LEU A 35 -0.741 -1.826 3.075 1.00 0.91 H new ATOM 0 HD23 LEU A 35 0.600 -2.047 4.223 1.00 0.91 H new ATOM 438 N MET A 36 2.004 2.888 3.491 1.00 0.14 N ATOM 439 CA MET A 36 2.762 3.715 2.570 1.00 0.16 C ATOM 440 C MET A 36 4.206 3.820 3.008 1.00 0.16 C ATOM 441 O MET A 36 5.111 3.914 2.190 1.00 0.21 O ATOM 442 CB MET A 36 2.147 5.105 2.450 1.00 0.20 C ATOM 443 CG MET A 36 1.985 5.573 1.012 1.00 0.48 C ATOM 444 SD MET A 36 1.349 7.255 0.897 1.00 1.10 S ATOM 445 CE MET A 36 2.197 7.837 -0.568 1.00 0.65 C ATOM 0 H MET A 36 1.263 3.376 3.995 1.00 0.14 H new ATOM 0 HA MET A 36 2.728 3.238 1.590 1.00 0.16 H new ATOM 0 HB2 MET A 36 1.171 5.106 2.936 1.00 0.20 H new ATOM 0 HB3 MET A 36 2.772 5.818 2.988 1.00 0.20 H new ATOM 0 HG2 MET A 36 2.948 5.518 0.505 1.00 0.48 H new ATOM 0 HG3 MET A 36 1.310 4.897 0.488 1.00 0.48 H new ATOM 0 HE1 MET A 36 1.907 8.868 -0.771 1.00 0.65 H new ATOM 0 HE2 MET A 36 3.274 7.788 -0.408 1.00 0.65 H new ATOM 0 HE3 MET A 36 1.927 7.210 -1.418 1.00 0.65 H new ATOM 455 N ALA A 37 4.436 3.811 4.302 1.00 0.17 N ATOM 456 CA ALA A 37 5.792 3.908 4.789 1.00 0.23 C ATOM 457 C ALA A 37 6.591 2.644 4.480 1.00 0.23 C ATOM 458 O ALA A 37 7.698 2.718 3.946 1.00 0.26 O ATOM 459 CB ALA A 37 5.799 4.187 6.284 1.00 0.28 C ATOM 0 H ALA A 37 3.718 3.739 5.023 1.00 0.17 H new ATOM 0 HA ALA A 37 6.272 4.739 4.271 1.00 0.23 H new ATOM 0 HB1 ALA A 37 6.828 4.257 6.636 1.00 0.28 H new ATOM 0 HB2 ALA A 37 5.283 5.127 6.481 1.00 0.28 H new ATOM 0 HB3 ALA A 37 5.291 3.377 6.808 1.00 0.28 H new ATOM 465 N ALA A 38 6.054 1.489 4.871 1.00 0.24 N ATOM 466 CA ALA A 38 6.759 0.222 4.685 1.00 0.28 C ATOM 467 C ALA A 38 6.776 -0.380 3.265 1.00 0.26 C ATOM 468 O ALA A 38 7.853 -0.711 2.765 1.00 0.28 O ATOM 469 CB ALA A 38 6.202 -0.806 5.656 1.00 0.34 C ATOM 0 H ALA A 38 5.140 1.404 5.315 1.00 0.24 H new ATOM 0 HA ALA A 38 7.803 0.471 4.877 1.00 0.28 H new ATOM 0 HB1 ALA A 38 6.724 -1.753 5.522 1.00 0.34 H new ATOM 0 HB2 ALA A 38 6.344 -0.455 6.678 1.00 0.34 H new ATOM 0 HB3 ALA A 38 5.138 -0.948 5.465 1.00 0.34 H new ATOM 475 N PHE A 39 5.610 -0.622 2.638 1.00 0.24 N ATOM 476 CA PHE A 39 5.629 -1.297 1.329 1.00 0.26 C ATOM 477 C PHE A 39 5.959 -0.435 0.108 1.00 0.23 C ATOM 478 O PHE A 39 6.845 -0.801 -0.660 1.00 0.28 O ATOM 479 CB PHE A 39 4.370 -2.147 1.085 1.00 0.28 C ATOM 480 CG PHE A 39 3.153 -1.448 0.549 1.00 0.25 C ATOM 481 CD1 PHE A 39 3.155 -0.909 -0.727 1.00 0.25 C ATOM 482 CD2 PHE A 39 2.032 -1.270 1.343 1.00 0.26 C ATOM 483 CE1 PHE A 39 2.059 -0.217 -1.202 1.00 0.27 C ATOM 484 CE2 PHE A 39 0.937 -0.570 0.875 1.00 0.26 C ATOM 485 CZ PHE A 39 0.858 -0.269 -0.482 1.00 0.23 C ATOM 0 H PHE A 39 4.687 -0.375 2.994 1.00 0.24 H new ATOM 0 HA PHE A 39 6.493 -1.955 1.424 1.00 0.26 H new ATOM 0 HB2 PHE A 39 4.633 -2.945 0.390 1.00 0.28 H new ATOM 0 HB3 PHE A 39 4.097 -2.622 2.027 1.00 0.28 H new ATOM 0 HD1 PHE A 39 4.024 -1.031 -1.357 1.00 0.25 H new ATOM 0 HD2 PHE A 39 2.014 -1.684 2.340 1.00 0.26 H new ATOM 0 HE1 PHE A 39 2.126 0.356 -2.115 1.00 0.27 H new ATOM 0 HE2 PHE A 39 0.154 -0.261 1.552 1.00 0.26 H new ATOM 0 HZ PHE A 39 -0.092 -0.083 -0.961 1.00 0.23 H new ATOM 495 N ILE A 40 5.262 0.678 -0.113 1.00 0.21 N ATOM 496 CA ILE A 40 5.545 1.483 -1.304 1.00 0.23 C ATOM 497 C ILE A 40 6.989 1.954 -1.319 1.00 0.28 C ATOM 498 O ILE A 40 7.587 2.126 -2.382 1.00 0.38 O ATOM 499 CB ILE A 40 4.601 2.700 -1.464 1.00 0.22 C ATOM 500 CG1 ILE A 40 4.878 3.756 -0.405 1.00 0.17 C ATOM 501 CG2 ILE A 40 3.149 2.268 -1.402 1.00 0.29 C ATOM 502 CD1 ILE A 40 5.167 5.125 -0.973 1.00 0.26 C ATOM 0 H ILE A 40 4.522 1.036 0.492 1.00 0.21 H new ATOM 0 HA ILE A 40 5.366 0.821 -2.151 1.00 0.23 H new ATOM 0 HB ILE A 40 4.794 3.139 -2.443 1.00 0.22 H new ATOM 0 HG12 ILE A 40 4.018 3.823 0.262 1.00 0.17 H new ATOM 0 HG13 ILE A 40 5.727 3.437 0.200 1.00 0.17 H new ATOM 0 HG21 ILE A 40 2.505 3.140 -1.517 1.00 0.29 H new ATOM 0 HG22 ILE A 40 2.946 1.559 -2.204 1.00 0.29 H new ATOM 0 HG23 ILE A 40 2.951 1.795 -0.440 1.00 0.29 H new ATOM 0 HD11 ILE A 40 5.355 5.825 -0.159 1.00 0.26 H new ATOM 0 HD12 ILE A 40 6.045 5.074 -1.617 1.00 0.26 H new ATOM 0 HD13 ILE A 40 4.310 5.466 -1.554 1.00 0.26 H new ATOM 514 N LYS A 41 7.541 2.174 -0.139 1.00 0.28 N ATOM 515 CA LYS A 41 8.915 2.633 -0.019 1.00 0.38 C ATOM 516 C LYS A 41 9.924 1.511 -0.277 1.00 0.43 C ATOM 517 O LYS A 41 11.029 1.762 -0.756 1.00 0.51 O ATOM 518 CB LYS A 41 9.146 3.248 1.361 1.00 0.50 C ATOM 519 CG LYS A 41 8.354 4.523 1.595 1.00 0.79 C ATOM 520 CD LYS A 41 8.855 5.653 0.712 1.00 0.72 C ATOM 521 CE LYS A 41 10.282 6.046 1.063 1.00 1.38 C ATOM 522 NZ LYS A 41 10.468 6.213 2.531 1.00 1.63 N ATOM 0 H LYS A 41 7.059 2.042 0.750 1.00 0.28 H new ATOM 0 HA LYS A 41 9.074 3.392 -0.785 1.00 0.38 H new ATOM 0 HB2 LYS A 41 8.879 2.518 2.125 1.00 0.50 H new ATOM 0 HB3 LYS A 41 10.208 3.462 1.482 1.00 0.50 H new ATOM 0 HG2 LYS A 41 7.299 4.341 1.392 1.00 0.79 H new ATOM 0 HG3 LYS A 41 8.432 4.815 2.642 1.00 0.79 H new ATOM 0 HD2 LYS A 41 8.808 5.347 -0.333 1.00 0.72 H new ATOM 0 HD3 LYS A 41 8.201 6.518 0.821 1.00 0.72 H new ATOM 0 HE2 LYS A 41 10.969 5.284 0.695 1.00 1.38 H new ATOM 0 HE3 LYS A 41 10.537 6.977 0.557 1.00 1.38 H new ATOM 0 HZ1 LYS A 41 11.375 6.688 2.714 1.00 1.63 H new ATOM 0 HZ2 LYS A 41 9.692 6.788 2.916 1.00 1.63 H new ATOM 0 HZ3 LYS A 41 10.467 5.279 2.989 1.00 1.63 H new