USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 376 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+ 147:sc= -0.231 (180deg=-0.506) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -5.2! C(o=-5.2!,f=-8.2!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -3.35! C(o=-3.4!,f=-3.5!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.84! C(o=-3.8!,f=-5.7!) USER MOD Single : A 24 LYS NZ :NH3+ 157:sc= -1.2 (180deg=-2.68) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 158:sc=-0.00169 (180deg=-0.308) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -175:sc= -1.39! (180deg=-1.49!) USER MOD Single : A 37 HIS :FLIP no HD1:sc= -1.44 F(o=-3.2!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -29.037 2.528 1.718 1.00 0.00 N ATOM 2 CA VAL A 1 -28.926 1.047 1.687 1.00 0.00 C ATOM 3 C VAL A 1 -28.291 0.516 2.967 1.00 0.00 C ATOM 4 O VAL A 1 -27.871 1.288 3.830 1.00 0.00 O ATOM 5 CB VAL A 1 -28.092 0.572 0.482 1.00 0.00 C ATOM 6 CG1 VAL A 1 -28.874 0.743 -0.811 1.00 0.00 C ATOM 7 CG2 VAL A 1 -26.771 1.324 0.418 1.00 0.00 C ATOM 0 H1 VAL A 1 -28.923 2.905 0.755 1.00 0.00 H new ATOM 0 H2 VAL A 1 -29.971 2.798 2.087 1.00 0.00 H new ATOM 0 H3 VAL A 1 -28.295 2.919 2.333 1.00 0.00 H new ATOM 0 HA VAL A 1 -29.940 0.656 1.597 1.00 0.00 H new ATOM 0 HB VAL A 1 -27.875 -0.489 0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -28.268 0.402 -1.650 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -29.790 0.155 -0.762 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -29.125 1.795 -0.948 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -26.195 0.975 -0.439 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -26.965 2.392 0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -26.205 1.144 1.332 1.00 0.00 H new ATOM 19 N MET A 2 -28.226 -0.805 3.087 1.00 0.00 N ATOM 20 CA MET A 2 -27.647 -1.441 4.247 1.00 0.00 C ATOM 21 C MET A 2 -26.127 -1.299 4.245 1.00 0.00 C ATOM 22 O MET A 2 -25.536 -0.886 3.247 1.00 0.00 O ATOM 23 CB MET A 2 -28.042 -2.912 4.256 1.00 0.00 C ATOM 24 CG MET A 2 -29.260 -3.208 5.111 1.00 0.00 C ATOM 25 SD MET A 2 -29.527 -4.974 5.355 1.00 0.00 S ATOM 26 CE MET A 2 -31.268 -5.110 4.956 1.00 0.00 C ATOM 0 H MET A 2 -28.573 -1.456 2.383 1.00 0.00 H new ATOM 0 HA MET A 2 -28.025 -0.954 5.146 1.00 0.00 H new ATOM 0 HB2 MET A 2 -28.240 -3.233 3.233 1.00 0.00 H new ATOM 0 HB3 MET A 2 -27.201 -3.503 4.619 1.00 0.00 H new ATOM 0 HG2 MET A 2 -29.144 -2.725 6.081 1.00 0.00 H new ATOM 0 HG3 MET A 2 -30.142 -2.773 4.642 1.00 0.00 H new ATOM 0 HE1 MET A 2 -31.585 -6.148 5.060 1.00 0.00 H new ATOM 0 HE2 MET A 2 -31.847 -4.484 5.635 1.00 0.00 H new ATOM 0 HE3 MET A 2 -31.433 -4.782 3.930 1.00 0.00 H new ATOM 36 N PRO A 3 -25.472 -1.650 5.365 1.00 0.00 N ATOM 37 CA PRO A 3 -24.021 -1.571 5.500 1.00 0.00 C ATOM 38 C PRO A 3 -23.365 -2.895 5.083 1.00 0.00 C ATOM 39 O PRO A 3 -23.911 -3.611 4.244 1.00 0.00 O ATOM 40 CB PRO A 3 -23.909 -1.296 6.999 1.00 0.00 C ATOM 41 CG PRO A 3 -24.908 -2.229 7.563 1.00 0.00 C ATOM 42 CD PRO A 3 -26.083 -2.169 6.610 1.00 0.00 C ATOM 0 HA PRO A 3 -23.523 -0.828 4.878 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -22.906 -1.497 7.376 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -24.139 -0.258 7.241 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -24.508 -3.241 7.633 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -25.201 -1.932 8.570 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -26.533 -3.151 6.461 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -26.870 -1.511 6.979 1.00 0.00 H new ATOM 50 N LYS A 4 -22.208 -3.230 5.655 1.00 0.00 N ATOM 51 CA LYS A 4 -21.512 -4.473 5.322 1.00 0.00 C ATOM 52 C LYS A 4 -20.894 -4.428 3.928 1.00 0.00 C ATOM 53 O LYS A 4 -19.930 -5.141 3.658 1.00 0.00 O ATOM 54 CB LYS A 4 -22.468 -5.658 5.435 1.00 0.00 C ATOM 55 CG LYS A 4 -21.769 -7.007 5.494 1.00 0.00 C ATOM 56 CD LYS A 4 -22.194 -7.910 4.345 1.00 0.00 C ATOM 57 CE LYS A 4 -21.151 -7.939 3.240 1.00 0.00 C ATOM 58 NZ LYS A 4 -21.673 -7.366 1.968 1.00 0.00 N ATOM 0 H LYS A 4 -21.733 -2.657 6.352 1.00 0.00 H new ATOM 0 HA LYS A 4 -20.698 -4.593 6.037 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -23.079 -5.536 6.330 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -23.147 -5.648 4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -20.690 -6.860 5.461 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -21.996 -7.494 6.443 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -22.358 -8.921 4.718 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -23.144 -7.562 3.940 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -20.271 -7.379 3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -20.830 -8.967 3.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -20.931 -7.404 1.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -22.497 -7.916 1.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -21.955 -6.377 2.123 1.00 0.00 H new ATOM 72 N GLN A 5 -21.440 -3.597 3.048 1.00 0.00 N ATOM 73 CA GLN A 5 -20.919 -3.477 1.691 1.00 0.00 C ATOM 74 C GLN A 5 -20.028 -2.255 1.581 1.00 0.00 C ATOM 75 O GLN A 5 -19.028 -2.259 0.866 1.00 0.00 O ATOM 76 CB GLN A 5 -22.089 -3.461 0.686 1.00 0.00 C ATOM 77 CG GLN A 5 -22.251 -2.195 -0.166 1.00 0.00 C ATOM 78 CD GLN A 5 -21.034 -1.793 -0.943 1.00 0.00 C ATOM 79 OE1 GLN A 5 -20.457 -0.733 -0.696 1.00 0.00 O ATOM 80 NE2 GLN A 5 -20.647 -2.596 -1.890 1.00 0.00 N ATOM 0 H GLN A 5 -22.241 -2.998 3.248 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.298 -4.340 1.449 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.971 -4.311 0.013 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -23.015 -3.619 1.239 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.075 -2.348 -0.864 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -22.535 -1.370 0.487 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -21.154 -3.465 -2.061 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.837 -2.357 -2.462 1.00 0.00 H new ATOM 89 N ILE A 6 -20.374 -1.234 2.335 1.00 0.00 N ATOM 90 CA ILE A 6 -19.601 -0.023 2.374 1.00 0.00 C ATOM 91 C ILE A 6 -18.498 -0.164 3.414 1.00 0.00 C ATOM 92 O ILE A 6 -17.446 0.460 3.314 1.00 0.00 O ATOM 93 CB ILE A 6 -20.452 1.217 2.696 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.570 0.929 3.709 1.00 0.00 C ATOM 95 CG2 ILE A 6 -21.026 1.773 1.414 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.072 0.363 5.020 1.00 0.00 C ATOM 0 H ILE A 6 -21.199 -1.225 2.935 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.180 0.125 1.380 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.799 1.953 3.165 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.116 1.852 3.906 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.278 0.228 3.266 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.630 2.652 1.637 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.214 2.052 0.742 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.649 1.017 0.936 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.918 0.185 5.684 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.551 -0.577 4.836 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.387 1.072 5.486 1.00 0.00 H new ATOM 108 N VAL A 7 -18.751 -1.032 4.398 1.00 0.00 N ATOM 109 CA VAL A 7 -17.810 -1.320 5.452 1.00 0.00 C ATOM 110 C VAL A 7 -16.741 -2.227 4.887 1.00 0.00 C ATOM 111 O VAL A 7 -15.557 -2.050 5.130 1.00 0.00 O ATOM 112 CB VAL A 7 -18.521 -1.990 6.644 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.561 -3.506 6.502 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.850 -1.587 7.930 1.00 0.00 C ATOM 0 H VAL A 7 -19.625 -1.552 4.474 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.361 -0.397 5.818 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.555 -1.646 6.659 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -19.071 -3.939 7.363 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -19.098 -3.772 5.591 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.544 -3.894 6.450 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.356 -2.063 8.769 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.807 -1.901 7.910 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.901 -0.504 8.043 1.00 0.00 H new ATOM 124 N TYR A 8 -17.201 -3.163 4.068 1.00 0.00 N ATOM 125 CA TYR A 8 -16.336 -4.089 3.366 1.00 0.00 C ATOM 126 C TYR A 8 -15.415 -3.285 2.492 1.00 0.00 C ATOM 127 O TYR A 8 -14.203 -3.481 2.471 1.00 0.00 O ATOM 128 CB TYR A 8 -17.162 -5.004 2.484 1.00 0.00 C ATOM 129 CG TYR A 8 -16.789 -6.431 2.673 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.602 -6.928 3.942 1.00 0.00 C ATOM 131 CD2 TYR A 8 -16.583 -7.272 1.600 1.00 0.00 C ATOM 132 CE1 TYR A 8 -16.226 -8.203 4.148 1.00 0.00 C ATOM 133 CE2 TYR A 8 -16.200 -8.566 1.791 1.00 0.00 C ATOM 134 CZ TYR A 8 -16.017 -9.041 3.074 1.00 0.00 C ATOM 135 OH TYR A 8 -15.629 -10.346 3.280 1.00 0.00 O ATOM 0 H TYR A 8 -18.193 -3.298 3.874 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.777 -4.691 4.083 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.220 -4.871 2.711 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -17.022 -4.726 1.439 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -16.761 -6.280 4.792 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -16.727 -6.901 0.596 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -16.088 -8.570 5.154 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -16.041 -9.216 0.943 1.00 0.00 H new ATOM 0 HH TYR A 8 -15.527 -10.797 2.416 1.00 0.00 H new ATOM 145 N TRP A 9 -16.029 -2.335 1.799 1.00 0.00 N ATOM 146 CA TRP A 9 -15.305 -1.430 0.939 1.00 0.00 C ATOM 147 C TRP A 9 -14.359 -0.645 1.789 1.00 0.00 C ATOM 148 O TRP A 9 -13.135 -0.709 1.670 1.00 0.00 O ATOM 149 CB TRP A 9 -16.283 -0.461 0.300 1.00 0.00 C ATOM 150 CG TRP A 9 -16.537 -0.766 -1.096 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.661 -1.238 -1.638 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.614 -0.613 -2.121 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.479 -1.388 -2.995 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.221 -1.006 -3.305 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.325 -0.175 -2.126 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -15.568 -0.971 -4.515 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.655 -0.132 -3.322 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.288 -0.532 -4.511 1.00 0.00 C ATOM 0 H TRP A 9 -17.036 -2.177 1.822 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.773 -1.987 0.168 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.224 -0.484 0.850 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.890 0.553 0.381 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.569 -1.466 -1.099 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.177 -1.730 -3.655 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.842 0.131 -1.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.055 -1.280 -5.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.632 0.212 -3.350 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.741 -0.488 -5.441 1.00 0.00 H new ATOM 169 N LYS A 10 -14.994 0.085 2.666 1.00 0.00 N ATOM 170 CA LYS A 10 -14.323 0.932 3.629 1.00 0.00 C ATOM 171 C LYS A 10 -13.197 0.179 4.324 1.00 0.00 C ATOM 172 O LYS A 10 -12.071 0.661 4.394 1.00 0.00 O ATOM 173 CB LYS A 10 -15.344 1.433 4.651 1.00 0.00 C ATOM 174 CG LYS A 10 -14.726 2.090 5.865 1.00 0.00 C ATOM 175 CD LYS A 10 -15.346 1.577 7.156 1.00 0.00 C ATOM 176 CE LYS A 10 -14.318 1.483 8.272 1.00 0.00 C ATOM 177 NZ LYS A 10 -13.934 0.071 8.557 1.00 0.00 N ATOM 0 H LYS A 10 -16.011 0.112 2.737 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.880 1.782 3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.010 2.145 4.165 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.958 0.594 4.978 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.653 1.900 5.875 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.858 3.170 5.802 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.155 2.241 7.461 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.787 0.595 6.983 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.430 2.052 7.996 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.721 1.939 9.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.232 0.050 9.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.777 -0.467 8.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.526 -0.357 7.702 1.00 0.00 H new ATOM 191 N GLN A 11 -13.498 -1.011 4.828 1.00 0.00 N ATOM 192 CA GLN A 11 -12.491 -1.810 5.515 1.00 0.00 C ATOM 193 C GLN A 11 -11.492 -2.402 4.532 1.00 0.00 C ATOM 194 O GLN A 11 -10.589 -3.146 4.909 1.00 0.00 O ATOM 195 CB GLN A 11 -13.150 -2.909 6.343 1.00 0.00 C ATOM 196 CG GLN A 11 -13.667 -4.067 5.507 1.00 0.00 C ATOM 197 CD GLN A 11 -14.207 -5.232 6.335 1.00 0.00 C ATOM 198 OE1 GLN A 11 -14.768 -6.175 5.778 1.00 0.00 O ATOM 199 NE2 GLN A 11 -14.040 -5.197 7.666 1.00 0.00 N ATOM 0 H GLN A 11 -14.421 -1.441 4.775 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.944 -1.151 6.189 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.430 -3.288 7.069 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.978 -2.481 6.908 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.457 -3.704 4.849 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.862 -4.430 4.868 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -13.571 -4.402 8.100 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.382 -5.965 8.243 1.00 0.00 H new ATOM 208 N TRP A 12 -11.657 -2.058 3.277 1.00 0.00 N ATOM 209 CA TRP A 12 -10.769 -2.516 2.234 1.00 0.00 C ATOM 210 C TRP A 12 -9.925 -1.362 1.709 1.00 0.00 C ATOM 211 O TRP A 12 -8.760 -1.550 1.407 1.00 0.00 O ATOM 212 CB TRP A 12 -11.578 -3.147 1.115 1.00 0.00 C ATOM 213 CG TRP A 12 -10.755 -3.973 0.244 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.681 -5.306 0.216 1.00 0.00 C ATOM 215 CD2 TRP A 12 -9.868 -3.488 -0.710 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.758 -5.697 -0.709 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.247 -4.581 -1.305 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.557 -2.217 -1.098 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.300 -4.438 -2.298 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.612 -2.041 -2.093 1.00 0.00 C ATOM 221 CH2 TRP A 12 -7.987 -3.163 -2.690 1.00 0.00 C ATOM 0 H TRP A 12 -12.410 -1.453 2.950 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.093 -3.267 2.644 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.376 -3.754 1.543 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.055 -2.363 0.526 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.264 -5.974 0.833 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.495 -6.660 -0.919 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.038 -1.367 -0.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.824 -5.297 -2.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.350 -1.044 -2.416 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.252 -3.011 -3.467 1.00 0.00 H new ATOM 232 N LEU A 13 -10.500 -0.165 1.623 1.00 0.00 N ATOM 233 CA LEU A 13 -9.756 0.994 1.150 1.00 0.00 C ATOM 234 C LEU A 13 -9.236 1.807 2.318 1.00 0.00 C ATOM 235 O LEU A 13 -8.417 2.697 2.137 1.00 0.00 O ATOM 236 CB LEU A 13 -10.632 1.875 0.256 1.00 0.00 C ATOM 237 CG LEU A 13 -11.134 1.214 -1.028 1.00 0.00 C ATOM 238 CD1 LEU A 13 -12.040 2.164 -1.797 1.00 0.00 C ATOM 239 CD2 LEU A 13 -9.963 0.775 -1.894 1.00 0.00 C ATOM 0 H LEU A 13 -11.471 0.025 1.873 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.910 0.633 0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.494 2.206 0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.066 2.767 -0.012 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.712 0.330 -0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.388 1.677 -2.708 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.897 2.431 -1.178 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.485 3.066 -2.057 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.339 0.307 -2.804 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.359 1.643 -2.156 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.351 0.060 -1.344 1.00 0.00 H new ATOM 251 N SER A 14 -9.693 1.491 3.520 1.00 0.00 N ATOM 252 CA SER A 14 -9.226 2.204 4.696 1.00 0.00 C ATOM 253 C SER A 14 -7.930 1.593 5.176 1.00 0.00 C ATOM 254 O SER A 14 -6.967 2.294 5.475 1.00 0.00 O ATOM 255 CB SER A 14 -10.266 2.177 5.816 1.00 0.00 C ATOM 256 OG SER A 14 -10.358 3.436 6.460 1.00 0.00 O ATOM 0 H SER A 14 -10.376 0.757 3.705 1.00 0.00 H new ATOM 0 HA SER A 14 -9.061 3.246 4.421 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.238 1.903 5.407 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.000 1.411 6.545 1.00 0.00 H new ATOM 0 HG SER A 14 -11.031 3.391 7.171 1.00 0.00 H new ATOM 262 N LEU A 15 -7.920 0.275 5.241 1.00 0.00 N ATOM 263 CA LEU A 15 -6.756 -0.460 5.670 1.00 0.00 C ATOM 264 C LEU A 15 -5.789 -0.663 4.527 1.00 0.00 C ATOM 265 O LEU A 15 -4.639 -0.237 4.590 1.00 0.00 O ATOM 266 CB LEU A 15 -7.195 -1.797 6.244 1.00 0.00 C ATOM 267 CG LEU A 15 -8.258 -1.693 7.330 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.030 -0.462 8.192 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.617 -1.638 6.678 1.00 0.00 C ATOM 0 H LEU A 15 -8.719 -0.311 4.998 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.238 0.113 6.439 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.578 -2.419 5.435 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.323 -2.308 6.653 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.198 -2.567 7.979 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.801 -0.408 8.961 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.050 -0.525 8.665 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.075 0.432 7.569 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.386 -1.563 7.446 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.672 -0.768 6.024 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.776 -2.543 6.092 1.00 0.00 H new ATOM 281 N ARG A 16 -6.262 -1.304 3.478 1.00 0.00 N ATOM 282 CA ARG A 16 -5.419 -1.554 2.309 1.00 0.00 C ATOM 283 C ARG A 16 -4.687 -0.293 1.883 1.00 0.00 C ATOM 284 O ARG A 16 -3.608 -0.355 1.299 1.00 0.00 O ATOM 285 CB ARG A 16 -6.246 -2.080 1.143 1.00 0.00 C ATOM 286 CG ARG A 16 -6.551 -3.565 1.224 1.00 0.00 C ATOM 287 CD ARG A 16 -5.291 -4.389 1.430 1.00 0.00 C ATOM 288 NE ARG A 16 -5.534 -5.817 1.252 1.00 0.00 N ATOM 289 CZ ARG A 16 -5.824 -6.381 0.081 1.00 0.00 C ATOM 290 NH1 ARG A 16 -5.902 -5.641 -1.019 1.00 0.00 N ATOM 291 NH2 ARG A 16 -6.036 -7.687 0.008 1.00 0.00 N ATOM 0 H ARG A 16 -7.214 -1.661 3.403 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.686 -2.309 2.593 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.185 -1.528 1.099 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.714 -1.879 0.213 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.244 -3.750 2.045 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.049 -3.884 0.308 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.525 -4.062 0.727 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.901 -4.210 2.432 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.478 -6.419 2.074 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.739 -4.635 -0.970 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.124 -6.078 -1.913 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.977 -8.261 0.849 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.258 -8.118 -0.889 1.00 0.00 H new ATOM 305 N ASN A 17 -5.301 0.838 2.177 1.00 0.00 N ATOM 306 CA ASN A 17 -4.758 2.138 1.842 1.00 0.00 C ATOM 307 C ASN A 17 -3.398 2.368 2.501 1.00 0.00 C ATOM 308 O ASN A 17 -2.362 2.178 1.864 1.00 0.00 O ATOM 309 CB ASN A 17 -5.757 3.203 2.254 1.00 0.00 C ATOM 310 CG ASN A 17 -6.428 3.865 1.077 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.210 3.492 -0.076 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.253 4.857 1.368 1.00 0.00 N ATOM 0 H ASN A 17 -6.199 0.879 2.659 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.592 2.190 0.766 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.517 2.753 2.893 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.248 3.961 2.849 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.742 5.350 0.621 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.401 5.129 2.340 1.00 0.00 H new ATOM 319 N PRO A 18 -3.353 2.787 3.782 1.00 0.00 N ATOM 320 CA PRO A 18 -2.107 3.028 4.463 1.00 0.00 C ATOM 321 C PRO A 18 -1.191 1.831 4.407 1.00 0.00 C ATOM 322 O PRO A 18 0.018 1.943 4.600 1.00 0.00 O ATOM 323 CB PRO A 18 -2.501 3.319 5.911 1.00 0.00 C ATOM 324 CG PRO A 18 -3.889 2.826 6.011 1.00 0.00 C ATOM 325 CD PRO A 18 -4.473 3.068 4.661 1.00 0.00 C ATOM 0 HA PRO A 18 -1.559 3.847 3.998 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.844 2.807 6.614 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.439 4.384 6.135 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.916 1.768 6.270 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.444 3.358 6.784 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.320 2.412 4.461 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.829 4.092 4.550 1.00 0.00 H new ATOM 333 N ILE A 19 -1.789 0.678 4.161 1.00 0.00 N ATOM 334 CA ILE A 19 -1.035 -0.566 4.107 1.00 0.00 C ATOM 335 C ILE A 19 -0.257 -0.703 2.808 1.00 0.00 C ATOM 336 O ILE A 19 0.818 -1.290 2.782 1.00 0.00 O ATOM 337 CB ILE A 19 -1.954 -1.783 4.298 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.604 -1.714 5.681 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.179 -3.086 4.119 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.392 -2.952 6.058 1.00 0.00 C ATOM 0 H ILE A 19 -2.790 0.576 3.996 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.319 -0.534 4.928 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.735 -1.764 3.538 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.827 -1.550 6.428 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.267 -0.850 5.716 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.852 -3.932 4.259 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.755 -3.122 3.116 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.376 -3.136 4.854 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.820 -2.822 7.052 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.193 -3.107 5.335 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.730 -3.818 6.058 1.00 0.00 H new ATOM 352 N LEU A 20 -0.775 -0.128 1.746 1.00 0.00 N ATOM 353 CA LEU A 20 -0.074 -0.172 0.470 1.00 0.00 C ATOM 354 C LEU A 20 1.037 0.843 0.529 1.00 0.00 C ATOM 355 O LEU A 20 2.166 0.593 0.112 1.00 0.00 O ATOM 356 CB LEU A 20 -1.006 0.099 -0.709 1.00 0.00 C ATOM 357 CG LEU A 20 -1.449 1.550 -0.884 1.00 0.00 C ATOM 358 CD1 LEU A 20 -1.039 2.083 -2.247 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.943 1.651 -0.694 1.00 0.00 C ATOM 0 H LEU A 20 -1.665 0.370 1.733 1.00 0.00 H new ATOM 0 HA LEU A 20 0.327 -1.172 0.308 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.507 -0.222 -1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.895 -0.522 -0.596 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.955 2.162 -0.130 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.366 3.118 -2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.045 2.034 -2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.502 1.480 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.256 2.687 -0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.447 1.028 -1.433 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.206 1.311 0.308 1.00 0.00 H new ATOM 371 N VAL A 21 0.716 1.969 1.135 1.00 0.00 N ATOM 372 CA VAL A 21 1.655 3.014 1.356 1.00 0.00 C ATOM 373 C VAL A 21 2.814 2.461 2.146 1.00 0.00 C ATOM 374 O VAL A 21 3.976 2.558 1.764 1.00 0.00 O ATOM 375 CB VAL A 21 1.001 4.067 2.215 1.00 0.00 C ATOM 376 CG1 VAL A 21 2.053 4.796 3.000 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.136 4.983 1.375 1.00 0.00 C ATOM 0 H VAL A 21 -0.220 2.172 1.486 1.00 0.00 H new ATOM 0 HA VAL A 21 1.986 3.424 0.402 1.00 0.00 H new ATOM 0 HB VAL A 21 0.328 3.598 2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.581 5.557 3.621 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.588 4.090 3.635 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.755 5.271 2.314 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.326 5.735 2.015 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.752 5.476 0.622 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.641 4.399 0.882 1.00 0.00 H new ATOM 387 N PHE A 22 2.431 1.853 3.262 1.00 0.00 N ATOM 388 CA PHE A 22 3.343 1.237 4.184 1.00 0.00 C ATOM 389 C PHE A 22 4.250 0.281 3.416 1.00 0.00 C ATOM 390 O PHE A 22 5.410 0.082 3.756 1.00 0.00 O ATOM 391 CB PHE A 22 2.491 0.530 5.220 1.00 0.00 C ATOM 392 CG PHE A 22 2.991 -0.785 5.560 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.203 -0.925 6.161 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.244 -1.864 5.252 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.680 -2.168 6.462 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.694 -3.125 5.539 1.00 0.00 C ATOM 397 CZ PHE A 22 3.921 -3.281 6.148 1.00 0.00 C ATOM 0 H PHE A 22 1.454 1.779 3.546 1.00 0.00 H new ATOM 0 HA PHE A 22 3.994 1.954 4.684 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.445 1.140 6.122 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.472 0.439 4.844 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.790 -0.050 6.401 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.284 -1.733 4.775 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.641 -2.281 6.941 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.094 -3.988 5.291 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.289 -4.270 6.379 1.00 0.00 H new ATOM 407 N LEU A 23 3.695 -0.264 2.349 1.00 0.00 N ATOM 408 CA LEU A 23 4.447 -1.182 1.458 1.00 0.00 C ATOM 409 C LEU A 23 5.309 -0.388 0.517 1.00 0.00 C ATOM 410 O LEU A 23 6.400 -0.793 0.120 1.00 0.00 O ATOM 411 CB LEU A 23 3.498 -2.031 0.601 1.00 0.00 C ATOM 412 CG LEU A 23 2.929 -3.260 1.279 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.794 -4.474 0.991 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.826 -3.007 2.758 1.00 0.00 C ATOM 0 H LEU A 23 2.730 -0.099 2.064 1.00 0.00 H new ATOM 0 HA LEU A 23 5.049 -1.830 2.095 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.670 -1.401 0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.031 -2.346 -0.296 1.00 0.00 H new ATOM 0 HG LEU A 23 1.933 -3.464 0.886 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.371 -5.348 1.486 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.830 -4.648 -0.084 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.803 -4.299 1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.417 -3.889 3.250 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.816 -2.793 3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.170 -2.155 2.937 1.00 0.00 H new ATOM 426 N LYS A 24 4.769 0.743 0.166 1.00 0.00 N ATOM 427 CA LYS A 24 5.386 1.666 -0.744 1.00 0.00 C ATOM 428 C LYS A 24 6.600 2.304 -0.116 1.00 0.00 C ATOM 429 O LYS A 24 7.650 2.430 -0.739 1.00 0.00 O ATOM 430 CB LYS A 24 4.338 2.704 -1.115 1.00 0.00 C ATOM 431 CG LYS A 24 3.915 2.613 -2.552 1.00 0.00 C ATOM 432 CD LYS A 24 2.510 2.054 -2.661 1.00 0.00 C ATOM 433 CE LYS A 24 2.330 1.235 -3.930 1.00 0.00 C ATOM 434 NZ LYS A 24 0.941 1.331 -4.461 1.00 0.00 N ATOM 0 H LYS A 24 3.863 1.058 0.514 1.00 0.00 H new ATOM 0 HA LYS A 24 5.735 1.152 -1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.465 2.577 -0.475 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.735 3.700 -0.920 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.956 3.600 -3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.609 1.977 -3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.297 1.431 -1.792 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.790 2.873 -2.650 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.033 1.581 -4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.569 0.191 -3.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.942 1.110 -5.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.330 0.655 -3.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.580 2.296 -4.317 1.00 0.00 H new ATOM 448 N THR A 25 6.434 2.682 1.130 1.00 0.00 N ATOM 449 CA THR A 25 7.481 3.300 1.903 1.00 0.00 C ATOM 450 C THR A 25 8.548 2.282 2.252 1.00 0.00 C ATOM 451 O THR A 25 9.739 2.547 2.123 1.00 0.00 O ATOM 452 CB THR A 25 6.899 3.902 3.176 1.00 0.00 C ATOM 453 OG1 THR A 25 7.928 4.288 4.071 1.00 0.00 O ATOM 454 CG2 THR A 25 5.979 2.951 3.911 1.00 0.00 C ATOM 0 H THR A 25 5.558 2.567 1.639 1.00 0.00 H new ATOM 0 HA THR A 25 7.935 4.093 1.309 1.00 0.00 H new ATOM 0 HB THR A 25 6.322 4.768 2.851 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.531 4.673 4.880 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.596 3.436 4.809 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.146 2.677 3.263 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.531 2.054 4.191 1.00 0.00 H new ATOM 462 N ARG A 26 8.125 1.101 2.682 1.00 0.00 N ATOM 463 CA ARG A 26 9.072 0.056 3.019 1.00 0.00 C ATOM 464 C ARG A 26 9.968 -0.221 1.824 1.00 0.00 C ATOM 465 O ARG A 26 11.179 -0.371 1.948 1.00 0.00 O ATOM 466 CB ARG A 26 8.316 -1.207 3.405 1.00 0.00 C ATOM 467 CG ARG A 26 7.705 -1.154 4.796 1.00 0.00 C ATOM 468 CD ARG A 26 8.648 -0.523 5.803 1.00 0.00 C ATOM 469 NE ARG A 26 8.339 -0.924 7.175 1.00 0.00 N ATOM 470 CZ ARG A 26 9.248 -1.350 8.053 1.00 0.00 C ATOM 471 NH1 ARG A 26 10.530 -1.429 7.717 1.00 0.00 N ATOM 472 NH2 ARG A 26 8.870 -1.697 9.276 1.00 0.00 N ATOM 0 H ARG A 26 7.144 0.848 2.803 1.00 0.00 H new ATOM 0 HA ARG A 26 9.687 0.376 3.860 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.524 -1.382 2.677 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.995 -2.058 3.349 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.775 -0.586 4.763 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.450 -2.163 5.120 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.673 -0.807 5.565 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.590 0.562 5.722 1.00 0.00 H new ATOM 0 HE ARG A 26 7.367 -0.875 7.480 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.829 -1.162 6.779 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.216 -1.756 8.397 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.887 -1.638 9.542 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.562 -2.023 9.950 1.00 0.00 H new ATOM 486 N VAL A 27 9.335 -0.250 0.666 1.00 0.00 N ATOM 487 CA VAL A 27 9.989 -0.477 -0.604 1.00 0.00 C ATOM 488 C VAL A 27 10.758 0.768 -1.045 1.00 0.00 C ATOM 489 O VAL A 27 11.660 0.696 -1.871 1.00 0.00 O ATOM 490 CB VAL A 27 8.910 -0.805 -1.644 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.271 -0.260 -3.007 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.650 -2.300 -1.696 1.00 0.00 C ATOM 0 H VAL A 27 8.328 -0.113 0.583 1.00 0.00 H new ATOM 0 HA VAL A 27 10.697 -1.300 -0.508 1.00 0.00 H new ATOM 0 HB VAL A 27 7.987 -0.314 -1.335 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.485 -0.511 -3.719 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.376 0.823 -2.949 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.213 -0.699 -3.337 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.882 -2.510 -2.440 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.569 -2.820 -1.967 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.313 -2.645 -0.719 1.00 0.00 H new ATOM 502 N LEU A 28 10.369 1.900 -0.475 1.00 0.00 N ATOM 503 CA LEU A 28 10.954 3.184 -0.762 1.00 0.00 C ATOM 504 C LEU A 28 12.215 3.344 0.046 1.00 0.00 C ATOM 505 O LEU A 28 13.276 3.674 -0.475 1.00 0.00 O ATOM 506 CB LEU A 28 9.914 4.270 -0.428 1.00 0.00 C ATOM 507 CG LEU A 28 10.127 5.073 0.859 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.457 5.807 0.843 1.00 0.00 C ATOM 509 CD2 LEU A 28 8.986 6.060 1.070 1.00 0.00 C ATOM 0 H LEU A 28 9.619 1.942 0.215 1.00 0.00 H new ATOM 0 HA LEU A 28 11.224 3.273 -1.814 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.879 4.971 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.935 3.794 -0.371 1.00 0.00 H new ATOM 0 HG LEU A 28 10.142 4.366 1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.575 6.366 1.771 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.269 5.086 0.748 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.482 6.496 -0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.155 6.621 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.941 6.750 0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.044 5.517 1.145 1.00 0.00 H new ATOM 521 N LYS A 29 12.075 3.070 1.322 1.00 0.00 N ATOM 522 CA LYS A 29 13.183 3.145 2.255 1.00 0.00 C ATOM 523 C LYS A 29 14.162 2.043 1.941 1.00 0.00 C ATOM 524 O LYS A 29 15.356 2.145 2.210 1.00 0.00 O ATOM 525 CB LYS A 29 12.694 3.060 3.706 1.00 0.00 C ATOM 526 CG LYS A 29 12.200 1.683 4.122 1.00 0.00 C ATOM 527 CD LYS A 29 11.841 1.645 5.599 1.00 0.00 C ATOM 528 CE LYS A 29 13.055 1.342 6.462 1.00 0.00 C ATOM 529 NZ LYS A 29 13.640 2.578 7.053 1.00 0.00 N ATOM 0 H LYS A 29 11.191 2.788 1.746 1.00 0.00 H new ATOM 0 HA LYS A 29 13.681 4.109 2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.507 3.357 4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.888 3.780 3.848 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.328 1.413 3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.970 0.940 3.914 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.413 2.603 5.895 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.075 0.888 5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.770 0.657 7.261 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.810 0.835 5.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.197 2.330 7.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.256 3.039 6.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.875 3.229 7.323 1.00 0.00 H new ATOM 543 N ARG A 30 13.635 1.014 1.309 1.00 0.00 N ATOM 544 CA ARG A 30 14.411 -0.107 0.876 1.00 0.00 C ATOM 545 C ARG A 30 15.085 0.269 -0.419 1.00 0.00 C ATOM 546 O ARG A 30 16.196 -0.154 -0.707 1.00 0.00 O ATOM 547 CB ARG A 30 13.486 -1.289 0.685 1.00 0.00 C ATOM 548 CG ARG A 30 13.255 -2.058 1.961 1.00 0.00 C ATOM 549 CD ARG A 30 13.846 -3.459 1.904 1.00 0.00 C ATOM 550 NE ARG A 30 12.835 -4.488 2.138 1.00 0.00 N ATOM 551 CZ ARG A 30 12.248 -4.696 3.315 1.00 0.00 C ATOM 552 NH1 ARG A 30 12.568 -3.950 4.364 1.00 0.00 N ATOM 553 NH2 ARG A 30 11.340 -5.652 3.441 1.00 0.00 N ATOM 0 H ARG A 30 12.643 0.942 1.084 1.00 0.00 H new ATOM 0 HA ARG A 30 15.170 -0.378 1.610 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.529 -0.938 0.299 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.907 -1.957 -0.066 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.696 -1.513 2.796 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.184 -2.125 2.154 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.307 -3.619 0.930 1.00 0.00 H new ATOM 0 HD3 ARG A 30 14.636 -3.550 2.650 1.00 0.00 H new ATOM 0 HE ARG A 30 12.563 -5.081 1.354 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.267 -3.213 4.271 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.115 -4.114 5.263 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.091 -6.228 2.637 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.890 -5.812 4.342 1.00 0.00 H new ATOM 567 N TRP A 31 14.391 1.124 -1.160 1.00 0.00 N ATOM 568 CA TRP A 31 14.847 1.657 -2.384 1.00 0.00 C ATOM 569 C TRP A 31 15.953 2.631 -2.077 1.00 0.00 C ATOM 570 O TRP A 31 16.998 2.621 -2.719 1.00 0.00 O ATOM 571 CB TRP A 31 13.679 2.333 -3.041 1.00 0.00 C ATOM 572 CG TRP A 31 13.419 1.758 -4.337 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.570 0.791 -4.621 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.076 2.093 -5.498 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.627 0.498 -5.952 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.567 1.309 -6.519 1.00 0.00 C ATOM 577 CE3 TRP A 31 15.042 3.007 -5.735 1.00 0.00 C ATOM 578 CZ2 TRP A 31 14.014 1.416 -7.815 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.520 3.145 -7.026 1.00 0.00 C ATOM 580 CH2 TRP A 31 14.998 2.347 -8.064 1.00 0.00 C ATOM 0 H TRP A 31 13.466 1.461 -0.893 1.00 0.00 H new ATOM 0 HA TRP A 31 15.236 0.893 -3.057 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.795 2.236 -2.411 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.881 3.399 -3.145 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.925 0.303 -3.906 1.00 0.00 H new ATOM 0 HE1 TRP A 31 12.067 -0.203 -6.437 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.433 3.617 -4.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.611 0.797 -8.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.295 3.866 -7.239 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.375 2.467 -9.069 1.00 0.00 H new ATOM 591 N ARG A 32 15.739 3.434 -1.028 1.00 0.00 N ATOM 592 CA ARG A 32 16.746 4.368 -0.583 1.00 0.00 C ATOM 593 C ARG A 32 17.984 3.594 -0.196 1.00 0.00 C ATOM 594 O ARG A 32 19.105 3.896 -0.593 1.00 0.00 O ATOM 595 CB ARG A 32 16.203 5.053 0.630 1.00 0.00 C ATOM 596 CG ARG A 32 15.012 5.926 0.323 1.00 0.00 C ATOM 597 CD ARG A 32 14.460 6.551 1.580 1.00 0.00 C ATOM 598 NE ARG A 32 13.864 7.863 1.333 1.00 0.00 N ATOM 599 CZ ARG A 32 14.495 9.020 1.527 1.00 0.00 C ATOM 600 NH1 ARG A 32 15.747 9.042 1.968 1.00 0.00 N ATOM 601 NH2 ARG A 32 13.871 10.162 1.273 1.00 0.00 N ATOM 0 H ARG A 32 14.877 3.446 -0.482 1.00 0.00 H new ATOM 0 HA ARG A 32 16.994 5.088 -1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.918 4.303 1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 32 16.987 5.661 1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.301 6.708 -0.379 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.237 5.332 -0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.710 5.889 2.013 1.00 0.00 H new ATOM 0 HD3 ARG A 32 15.259 6.650 2.315 1.00 0.00 H new ATOM 0 HE ARG A 32 12.904 7.894 0.990 1.00 0.00 H new ATOM 0 HH11 ARG A 32 16.235 8.167 2.162 1.00 0.00 H new ATOM 0 HH12 ARG A 32 16.221 9.933 2.113 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.910 10.153 0.930 1.00 0.00 H new ATOM 0 HH22 ARG A 32 14.352 11.050 1.421 1.00 0.00 H new ATOM 615 N LEU A 33 17.713 2.570 0.586 1.00 0.00 N ATOM 616 CA LEU A 33 18.674 1.643 1.096 1.00 0.00 C ATOM 617 C LEU A 33 19.337 0.898 -0.019 1.00 0.00 C ATOM 618 O LEU A 33 20.543 0.658 -0.025 1.00 0.00 O ATOM 619 CB LEU A 33 17.866 0.685 1.937 1.00 0.00 C ATOM 620 CG LEU A 33 17.593 1.142 3.354 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.327 0.279 4.370 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.955 2.608 3.509 1.00 0.00 C ATOM 0 H LEU A 33 16.763 2.360 0.893 1.00 0.00 H new ATOM 0 HA LEU A 33 19.463 2.143 1.658 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.912 0.506 1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.390 -0.270 1.975 1.00 0.00 H new ATOM 0 HG LEU A 33 16.527 1.028 3.551 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.108 0.636 5.376 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.999 -0.756 4.273 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.400 0.338 4.190 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.755 2.926 4.532 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.013 2.747 3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.358 3.205 2.820 1.00 0.00 H new ATOM 634 N PHE A 34 18.512 0.562 -0.968 1.00 0.00 N ATOM 635 CA PHE A 34 18.941 -0.157 -2.147 1.00 0.00 C ATOM 636 C PHE A 34 19.683 0.776 -3.050 1.00 0.00 C ATOM 637 O PHE A 34 20.480 0.374 -3.896 1.00 0.00 O ATOM 638 CB PHE A 34 17.745 -0.749 -2.840 1.00 0.00 C ATOM 639 CG PHE A 34 17.610 -2.175 -2.529 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.920 -2.600 -1.268 1.00 0.00 C ATOM 641 CD2 PHE A 34 17.212 -3.081 -3.478 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.838 -3.923 -0.938 1.00 0.00 C ATOM 643 CE2 PHE A 34 17.119 -4.412 -3.167 1.00 0.00 C ATOM 644 CZ PHE A 34 17.434 -4.843 -1.889 1.00 0.00 C ATOM 0 H PHE A 34 17.515 0.777 -0.952 1.00 0.00 H new ATOM 0 HA PHE A 34 19.609 -0.972 -1.868 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.843 -0.219 -2.533 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.842 -0.616 -3.917 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.233 -1.882 -0.524 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.971 -2.744 -4.475 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.087 -4.249 0.061 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.801 -5.123 -3.916 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.365 -5.891 -1.636 1.00 0.00 H new ATOM 654 N SER A 35 19.418 2.036 -2.818 1.00 0.00 N ATOM 655 CA SER A 35 20.076 3.097 -3.586 1.00 0.00 C ATOM 656 C SER A 35 21.276 3.647 -2.821 1.00 0.00 C ATOM 657 O SER A 35 22.184 4.228 -3.416 1.00 0.00 O ATOM 658 CB SER A 35 19.118 4.242 -3.939 1.00 0.00 C ATOM 659 OG SER A 35 19.125 4.497 -5.333 1.00 0.00 O ATOM 0 H SER A 35 18.759 2.365 -2.112 1.00 0.00 H new ATOM 0 HA SER A 35 20.413 2.647 -4.520 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.108 3.989 -3.617 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.408 5.143 -3.399 1.00 0.00 H new ATOM 0 HG SER A 35 18.506 5.229 -5.535 1.00 0.00 H new ATOM 665 N LYS A 36 21.283 3.456 -1.504 1.00 0.00 N ATOM 666 CA LYS A 36 22.382 3.932 -0.678 1.00 0.00 C ATOM 667 C LYS A 36 23.436 2.846 -0.507 1.00 0.00 C ATOM 668 O LYS A 36 24.584 3.120 -0.160 1.00 0.00 O ATOM 669 CB LYS A 36 21.848 4.420 0.673 1.00 0.00 C ATOM 670 CG LYS A 36 21.724 3.353 1.752 1.00 0.00 C ATOM 671 CD LYS A 36 23.058 3.077 2.426 1.00 0.00 C ATOM 672 CE LYS A 36 23.407 1.602 2.365 1.00 0.00 C ATOM 673 NZ LYS A 36 24.879 1.379 2.343 1.00 0.00 N ATOM 0 H LYS A 36 20.543 2.977 -0.991 1.00 0.00 H new ATOM 0 HA LYS A 36 22.863 4.774 -1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.505 5.209 1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 36 20.867 4.869 0.516 1.00 0.00 H new ATOM 0 HG2 LYS A 36 20.998 3.674 2.499 1.00 0.00 H new ATOM 0 HG3 LYS A 36 21.342 2.432 1.311 1.00 0.00 H new ATOM 0 HD2 LYS A 36 23.841 3.659 1.941 1.00 0.00 H new ATOM 0 HD3 LYS A 36 23.017 3.401 3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 36 22.976 1.091 3.226 1.00 0.00 H new ATOM 0 HE3 LYS A 36 22.960 1.160 1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 25.075 0.366 2.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 25.299 1.914 1.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 25.292 1.701 3.241 1.00 0.00 H new ATOM 687 N HIS A 37 23.029 1.617 -0.771 1.00 0.00 N ATOM 688 CA HIS A 37 23.915 0.469 -0.669 1.00 0.00 C ATOM 689 C HIS A 37 24.854 0.399 -1.868 1.00 0.00 C ATOM 690 O HIS A 37 26.070 0.290 -1.711 1.00 0.00 O ATOM 691 CB HIS A 37 23.093 -0.815 -0.568 1.00 0.00 C ATOM 692 CG HIS A 37 23.126 -1.443 0.790 1.00 0.00 C ATOM 693 ND1 HIS A 37 22.406 -1.176 1.903 1.00 0.00 N flip ATOM 694 CD2 HIS A 37 23.979 -2.473 1.125 1.00 0.00 C flip ATOM 695 CE1 HIS A 37 22.831 -2.040 2.882 1.00 0.00 C flip ATOM 696 NE2 HIS A 37 23.780 -2.814 2.386 1.00 0.00 N flip ATOM 0 H HIS A 37 22.079 1.386 -1.061 1.00 0.00 H new ATOM 0 HA HIS A 37 24.520 0.579 0.231 1.00 0.00 H new ATOM 0 HB2 HIS A 37 22.059 -0.596 -0.833 1.00 0.00 H new ATOM 0 HB3 HIS A 37 23.464 -1.532 -1.300 1.00 0.00 H new ATOM 0 HD2 HIS A 37 24.698 -2.930 0.461 1.00 0.00 H new ATOM 0 HE1 HIS A 37 22.452 -2.080 3.892 1.00 0.00 H new ATOM 0 HE2 HIS A 37 24.275 -3.550 2.891 1.00 0.00 H new ATOM 705 N GLU A 38 24.280 0.460 -3.064 1.00 0.00 N ATOM 706 CA GLU A 38 25.062 0.404 -4.289 1.00 0.00 C ATOM 707 C GLU A 38 25.500 1.799 -4.720 1.00 0.00 C ATOM 708 O GLU A 38 24.768 2.767 -4.423 1.00 0.00 O ATOM 709 CB GLU A 38 24.248 -0.258 -5.401 1.00 0.00 C ATOM 710 CG GLU A 38 24.557 -1.734 -5.577 1.00 0.00 C ATOM 711 CD GLU A 38 25.916 -1.972 -6.207 1.00 0.00 C ATOM 712 OE1 GLU A 38 26.902 -1.365 -5.739 1.00 0.00 O ATOM 713 OE2 GLU A 38 25.994 -2.764 -7.169 1.00 0.00 O ATOM 714 OXT GLU A 38 26.573 1.914 -5.348 1.00 0.00 O ATOM 0 H GLU A 38 23.274 0.548 -3.209 1.00 0.00 H new ATOM 0 HA GLU A 38 25.955 -0.190 -4.097 1.00 0.00 H new ATOM 0 HB2 GLU A 38 23.186 -0.140 -5.184 1.00 0.00 H new ATOM 0 HB3 GLU A 38 24.441 0.261 -6.340 1.00 0.00 H new ATOM 0 HG2 GLU A 38 24.519 -2.228 -4.606 1.00 0.00 H new ATOM 0 HG3 GLU A 38 23.787 -2.192 -6.198 1.00 0.00 H new TER 721 GLU A 38