USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=6 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+ -166:sc= -0.141 (180deg=-0.61) 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= -5.19! C(o=-5.2!,f=-7.2!) 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= -3.17! C(o=-3.2!,f=-3.4!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.46! C(o=-3.5!,f=-5.3!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -90:sc= -2.02! USER MOD Single : A 29 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.98) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.0055) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -25.482 -6.463 4.312 1.00 0.00 N ATOM 2 CA VAL A 1 -26.215 -5.202 4.602 1.00 0.00 C ATOM 3 C VAL A 1 -25.309 -3.990 4.405 1.00 0.00 C ATOM 4 O VAL A 1 -24.097 -4.131 4.251 1.00 0.00 O ATOM 5 CB VAL A 1 -26.769 -5.183 6.044 1.00 0.00 C ATOM 6 CG1 VAL A 1 -27.996 -4.286 6.134 1.00 0.00 C ATOM 7 CG2 VAL A 1 -27.098 -6.593 6.516 1.00 0.00 C ATOM 0 H1 VAL A 1 -26.161 -7.246 4.219 1.00 0.00 H new ATOM 0 H2 VAL A 1 -24.950 -6.359 3.425 1.00 0.00 H new ATOM 0 H3 VAL A 1 -24.822 -6.668 5.089 1.00 0.00 H new ATOM 0 HA VAL A 1 -27.050 -5.155 3.903 1.00 0.00 H new ATOM 0 HB VAL A 1 -25.998 -4.777 6.700 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -28.372 -4.285 7.157 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -27.726 -3.270 5.846 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -28.770 -4.660 5.463 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -27.486 -6.555 7.534 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -27.848 -7.031 5.858 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -26.195 -7.204 6.495 1.00 0.00 H new ATOM 19 N MET A 2 -25.908 -2.802 4.406 1.00 0.00 N ATOM 20 CA MET A 2 -25.170 -1.567 4.230 1.00 0.00 C ATOM 21 C MET A 2 -24.029 -1.445 5.241 1.00 0.00 C ATOM 22 O MET A 2 -22.863 -1.386 4.860 1.00 0.00 O ATOM 23 CB MET A 2 -26.130 -0.388 4.360 1.00 0.00 C ATOM 24 CG MET A 2 -26.522 0.223 3.028 1.00 0.00 C ATOM 25 SD MET A 2 -25.224 1.258 2.326 1.00 0.00 S ATOM 26 CE MET A 2 -25.677 2.860 2.985 1.00 0.00 C ATOM 0 H MET A 2 -26.913 -2.675 4.528 1.00 0.00 H new ATOM 0 HA MET A 2 -24.721 -1.567 3.237 1.00 0.00 H new ATOM 0 HB2 MET A 2 -27.030 -0.718 4.878 1.00 0.00 H new ATOM 0 HB3 MET A 2 -25.668 0.380 4.981 1.00 0.00 H new ATOM 0 HG2 MET A 2 -26.765 -0.574 2.325 1.00 0.00 H new ATOM 0 HG3 MET A 2 -27.425 0.819 3.159 1.00 0.00 H new ATOM 0 HE1 MET A 2 -24.966 3.610 2.639 1.00 0.00 H new ATOM 0 HE2 MET A 2 -26.678 3.124 2.644 1.00 0.00 H new ATOM 0 HE3 MET A 2 -25.663 2.822 4.074 1.00 0.00 H new ATOM 36 N PRO A 3 -24.350 -1.401 6.546 1.00 0.00 N ATOM 37 CA PRO A 3 -23.349 -1.287 7.614 1.00 0.00 C ATOM 38 C PRO A 3 -22.151 -2.191 7.403 1.00 0.00 C ATOM 39 O PRO A 3 -21.045 -1.899 7.850 1.00 0.00 O ATOM 40 CB PRO A 3 -24.109 -1.724 8.873 1.00 0.00 C ATOM 41 CG PRO A 3 -25.476 -2.133 8.420 1.00 0.00 C ATOM 42 CD PRO A 3 -25.704 -1.462 7.100 1.00 0.00 C ATOM 0 HA PRO A 3 -22.942 -0.277 7.662 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -23.600 -2.552 9.367 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -24.166 -0.909 9.595 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -25.544 -3.216 8.322 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -26.232 -1.831 9.145 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -26.379 -2.034 6.464 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -26.141 -0.470 7.217 1.00 0.00 H new ATOM 50 N LYS A 4 -22.391 -3.292 6.735 1.00 0.00 N ATOM 51 CA LYS A 4 -21.348 -4.270 6.450 1.00 0.00 C ATOM 52 C LYS A 4 -20.757 -4.048 5.066 1.00 0.00 C ATOM 53 O LYS A 4 -19.650 -4.492 4.779 1.00 0.00 O ATOM 54 CB LYS A 4 -21.915 -5.685 6.547 1.00 0.00 C ATOM 55 CG LYS A 4 -20.850 -6.766 6.629 1.00 0.00 C ATOM 56 CD LYS A 4 -20.554 -7.145 8.071 1.00 0.00 C ATOM 57 CE LYS A 4 -19.161 -7.735 8.217 1.00 0.00 C ATOM 58 NZ LYS A 4 -18.506 -7.307 9.484 1.00 0.00 N ATOM 0 H LYS A 4 -23.310 -3.543 6.370 1.00 0.00 H new ATOM 0 HA LYS A 4 -20.556 -4.146 7.188 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -22.555 -5.751 7.427 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -22.546 -5.874 5.679 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -21.181 -7.648 6.080 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.936 -6.416 6.148 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -20.645 -6.264 8.706 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -21.294 -7.866 8.418 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -19.223 -8.823 8.190 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -18.547 -7.430 7.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -17.558 -7.731 9.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -18.423 -6.270 9.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -19.078 -7.620 10.294 1.00 0.00 H new ATOM 72 N GLN A 5 -21.508 -3.367 4.208 1.00 0.00 N ATOM 73 CA GLN A 5 -21.069 -3.098 2.847 1.00 0.00 C ATOM 74 C GLN A 5 -20.183 -1.871 2.788 1.00 0.00 C ATOM 75 O GLN A 5 -19.264 -1.801 1.974 1.00 0.00 O ATOM 76 CB GLN A 5 -22.303 -2.975 1.934 1.00 0.00 C ATOM 77 CG GLN A 5 -22.510 -1.627 1.234 1.00 0.00 C ATOM 78 CD GLN A 5 -21.379 -1.197 0.348 1.00 0.00 C ATOM 79 OE1 GLN A 5 -20.707 -0.204 0.630 1.00 0.00 O ATOM 80 NE2 GLN A 5 -21.172 -1.899 -0.727 1.00 0.00 N ATOM 0 H GLN A 5 -22.428 -2.990 4.434 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.459 -3.928 2.490 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -22.239 -3.749 1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -23.190 -3.189 2.530 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.420 -1.680 0.637 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -22.670 -0.861 1.992 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -21.752 -2.715 -0.923 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.430 -1.634 -1.374 1.00 0.00 H new ATOM 89 N ILE A 6 -20.432 -0.925 3.668 1.00 0.00 N ATOM 90 CA ILE A 6 -19.628 0.268 3.712 1.00 0.00 C ATOM 91 C ILE A 6 -18.409 0.034 4.594 1.00 0.00 C ATOM 92 O ILE A 6 -17.361 0.645 4.400 1.00 0.00 O ATOM 93 CB ILE A 6 -20.399 1.496 4.210 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.370 1.165 5.342 1.00 0.00 C ATOM 95 CG2 ILE A 6 -21.118 2.141 3.049 1.00 0.00 C ATOM 96 CD1 ILE A 6 -20.702 0.510 6.524 1.00 0.00 C ATOM 0 H ILE A 6 -21.182 -0.962 4.358 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.322 0.481 2.688 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.677 2.197 4.628 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -21.860 2.081 5.671 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.150 0.505 4.962 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.667 3.014 3.401 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.392 2.448 2.296 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.815 1.427 2.611 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.446 0.301 7.293 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.235 -0.423 6.207 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -19.941 1.178 6.928 1.00 0.00 H new ATOM 108 N VAL A 7 -18.554 -0.897 5.539 1.00 0.00 N ATOM 109 CA VAL A 7 -17.489 -1.272 6.437 1.00 0.00 C ATOM 110 C VAL A 7 -16.539 -2.180 5.688 1.00 0.00 C ATOM 111 O VAL A 7 -15.329 -2.070 5.803 1.00 0.00 O ATOM 112 CB VAL A 7 -18.049 -1.989 7.679 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.180 -3.491 7.461 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.182 -1.693 8.869 1.00 0.00 C ATOM 0 H VAL A 7 -19.423 -1.408 5.694 1.00 0.00 H new ATOM 0 HA VAL A 7 -16.965 -0.380 6.781 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.054 -1.609 7.864 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.579 -3.956 8.363 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -18.855 -3.680 6.626 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.200 -3.913 7.238 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -17.582 -2.202 9.746 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.168 -2.043 8.677 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.166 -0.618 9.049 1.00 0.00 H new ATOM 124 N TYR A 8 -17.135 -3.039 4.873 1.00 0.00 N ATOM 125 CA TYR A 8 -16.397 -3.951 4.019 1.00 0.00 C ATOM 126 C TYR A 8 -15.556 -3.128 3.086 1.00 0.00 C ATOM 127 O TYR A 8 -14.366 -3.370 2.898 1.00 0.00 O ATOM 128 CB TYR A 8 -17.355 -4.788 3.192 1.00 0.00 C ATOM 129 CG TYR A 8 -17.384 -6.202 3.650 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.206 -6.859 3.919 1.00 0.00 C ATOM 131 CD2 TYR A 8 -18.572 -6.869 3.859 1.00 0.00 C ATOM 132 CE1 TYR A 8 -16.196 -8.121 4.377 1.00 0.00 C ATOM 133 CE2 TYR A 8 -18.581 -8.153 4.315 1.00 0.00 C ATOM 134 CZ TYR A 8 -17.385 -8.791 4.581 1.00 0.00 C ATOM 135 OH TYR A 8 -17.380 -10.083 5.051 1.00 0.00 O ATOM 0 H TYR A 8 -18.148 -3.121 4.787 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.783 -4.612 4.631 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.357 -4.364 3.256 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -17.059 -4.751 2.144 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -15.268 -6.348 3.758 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -19.507 -6.368 3.659 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -15.257 -8.612 4.586 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -19.518 -8.669 4.468 1.00 0.00 H new ATOM 0 HH TYR A 8 -18.302 -10.403 5.138 1.00 0.00 H new ATOM 145 N TRP A 9 -16.206 -2.111 2.535 1.00 0.00 N ATOM 146 CA TRP A 9 -15.557 -1.184 1.645 1.00 0.00 C ATOM 147 C TRP A 9 -14.501 -0.465 2.420 1.00 0.00 C ATOM 148 O TRP A 9 -13.302 -0.542 2.154 1.00 0.00 O ATOM 149 CB TRP A 9 -16.570 -0.159 1.174 1.00 0.00 C ATOM 150 CG TRP A 9 -16.958 -0.353 -0.210 1.00 0.00 C ATOM 151 CD1 TRP A 9 -18.118 -0.817 -0.669 1.00 0.00 C ATOM 152 CD2 TRP A 9 -16.152 -0.084 -1.309 1.00 0.00 C ATOM 153 NE1 TRP A 9 -18.081 -0.846 -2.046 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.873 -0.396 -2.452 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.884 0.398 -1.410 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -16.354 -0.238 -3.717 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -14.346 0.564 -2.663 1.00 0.00 C ATOM 158 CH2 TRP A 9 -15.093 0.243 -3.810 1.00 0.00 C ATOM 0 H TRP A 9 -17.194 -1.914 2.698 1.00 0.00 H new ATOM 0 HA TRP A 9 -15.132 -1.714 0.793 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.456 -0.212 1.807 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -16.152 0.841 1.294 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.955 -1.122 -0.059 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.838 -1.155 -2.656 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -14.314 0.644 -0.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.928 -0.487 -4.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -13.341 0.944 -2.768 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -14.651 0.383 -4.785 1.00 0.00 H new ATOM 169 N LYS A 10 -15.012 0.223 3.405 1.00 0.00 N ATOM 170 CA LYS A 10 -14.209 1.000 4.320 1.00 0.00 C ATOM 171 C LYS A 10 -13.033 0.183 4.838 1.00 0.00 C ATOM 172 O LYS A 10 -11.898 0.640 4.820 1.00 0.00 O ATOM 173 CB LYS A 10 -15.085 1.473 5.479 1.00 0.00 C ATOM 174 CG LYS A 10 -14.309 2.037 6.646 1.00 0.00 C ATOM 175 CD LYS A 10 -14.822 1.496 7.970 1.00 0.00 C ATOM 176 CE LYS A 10 -14.121 2.149 9.151 1.00 0.00 C ATOM 177 NZ LYS A 10 -13.898 1.188 10.266 1.00 0.00 N ATOM 0 H LYS A 10 -16.012 0.262 3.600 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.805 1.865 3.794 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.774 2.234 5.113 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.690 0.636 5.829 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.253 1.790 6.536 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.384 3.124 6.643 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.896 1.669 8.043 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.669 0.417 8.007 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.163 2.555 8.825 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.718 2.988 9.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.418 1.673 11.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.813 0.819 10.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.307 0.400 9.932 1.00 0.00 H new ATOM 191 N GLN A 11 -13.306 -1.033 5.288 1.00 0.00 N ATOM 192 CA GLN A 11 -12.250 -1.891 5.809 1.00 0.00 C ATOM 193 C GLN A 11 -11.390 -2.456 4.690 1.00 0.00 C ATOM 194 O GLN A 11 -10.472 -3.239 4.922 1.00 0.00 O ATOM 195 CB GLN A 11 -12.850 -3.019 6.646 1.00 0.00 C ATOM 196 CG GLN A 11 -13.488 -4.112 5.805 1.00 0.00 C ATOM 197 CD GLN A 11 -14.018 -5.290 6.620 1.00 0.00 C ATOM 198 OE1 GLN A 11 -14.656 -6.185 6.065 1.00 0.00 O ATOM 199 NE2 GLN A 11 -13.754 -5.320 7.935 1.00 0.00 N ATOM 0 H GLN A 11 -14.239 -1.445 5.304 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.607 -1.283 6.445 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.069 -3.457 7.268 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.599 -2.604 7.320 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.308 -3.682 5.230 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.754 -4.480 5.088 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -13.223 -4.563 8.366 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.084 -6.099 8.504 1.00 0.00 H new ATOM 208 N TRP A 12 -11.692 -2.047 3.482 1.00 0.00 N ATOM 209 CA TRP A 12 -10.947 -2.477 2.318 1.00 0.00 C ATOM 210 C TRP A 12 -10.143 -1.324 1.741 1.00 0.00 C ATOM 211 O TRP A 12 -9.024 -1.521 1.302 1.00 0.00 O ATOM 212 CB TRP A 12 -11.902 -3.038 1.276 1.00 0.00 C ATOM 213 CG TRP A 12 -11.206 -3.819 0.266 1.00 0.00 C ATOM 214 CD1 TRP A 12 -11.150 -5.149 0.159 1.00 0.00 C ATOM 215 CD2 TRP A 12 -10.438 -3.287 -0.765 1.00 0.00 C ATOM 216 NE1 TRP A 12 -10.354 -5.493 -0.894 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.908 -4.349 -1.489 1.00 0.00 C ATOM 218 CE3 TRP A 12 -10.163 -1.998 -1.121 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -9.091 -4.157 -2.583 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -9.348 -1.773 -2.214 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.814 -2.864 -2.944 1.00 0.00 C ATOM 0 H TRP A 12 -12.459 -1.408 3.275 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.248 -3.259 2.615 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.649 -3.662 1.767 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.437 -2.219 0.796 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.658 -5.847 0.808 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -10.130 -6.444 -1.187 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.574 -1.172 -0.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.685 -4.993 -3.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.117 -0.761 -2.513 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.180 -2.674 -3.797 1.00 0.00 H new ATOM 232 N LEU A 13 -10.697 -0.118 1.757 1.00 0.00 N ATOM 233 CA LEU A 13 -9.989 1.040 1.236 1.00 0.00 C ATOM 234 C LEU A 13 -9.339 1.820 2.364 1.00 0.00 C ATOM 235 O LEU A 13 -8.552 2.725 2.119 1.00 0.00 O ATOM 236 CB LEU A 13 -10.938 1.942 0.444 1.00 0.00 C ATOM 237 CG LEU A 13 -10.318 3.244 -0.068 1.00 0.00 C ATOM 238 CD1 LEU A 13 -10.688 3.479 -1.524 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.760 4.421 0.791 1.00 0.00 C ATOM 0 H LEU A 13 -11.628 0.081 2.123 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.207 0.687 0.564 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.322 1.381 -0.408 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.792 2.188 1.075 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.234 3.155 -0.000 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.237 4.410 -1.868 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -10.321 2.652 -2.131 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.772 3.544 -1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.309 5.338 0.412 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.846 4.509 0.756 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.442 4.259 1.821 1.00 0.00 H new ATOM 251 N SER A 14 -9.644 1.455 3.603 1.00 0.00 N ATOM 252 CA SER A 14 -9.041 2.128 4.739 1.00 0.00 C ATOM 253 C SER A 14 -7.716 1.477 5.058 1.00 0.00 C ATOM 254 O SER A 14 -6.714 2.151 5.281 1.00 0.00 O ATOM 255 CB SER A 14 -9.951 2.090 5.967 1.00 0.00 C ATOM 256 OG SER A 14 -9.974 3.344 6.629 1.00 0.00 O ATOM 0 H SER A 14 -10.296 0.708 3.842 1.00 0.00 H new ATOM 0 HA SER A 14 -8.889 3.175 4.475 1.00 0.00 H new ATOM 0 HB2 SER A 14 -10.962 1.817 5.665 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.605 1.319 6.655 1.00 0.00 H new ATOM 0 HG SER A 14 -10.565 3.291 7.409 1.00 0.00 H new ATOM 262 N LEU A 15 -7.724 0.156 5.073 1.00 0.00 N ATOM 263 CA LEU A 15 -6.537 -0.609 5.348 1.00 0.00 C ATOM 264 C LEU A 15 -5.699 -0.781 4.099 1.00 0.00 C ATOM 265 O LEU A 15 -4.549 -0.354 4.046 1.00 0.00 O ATOM 266 CB LEU A 15 -6.935 -1.962 5.914 1.00 0.00 C ATOM 267 CG LEU A 15 -7.867 -1.886 7.116 1.00 0.00 C ATOM 268 CD1 LEU A 15 -7.526 -0.689 7.989 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.288 -1.790 6.621 1.00 0.00 C ATOM 0 H LEU A 15 -8.555 -0.408 4.895 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.931 -0.073 6.079 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.419 -2.543 5.129 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.033 -2.503 6.201 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.748 -2.783 7.724 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.205 -0.655 8.841 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.500 -0.779 8.346 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.629 0.227 7.407 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.967 -1.735 7.472 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.400 -0.895 6.009 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.526 -2.670 6.024 1.00 0.00 H new ATOM 281 N ARG A 16 -6.286 -1.394 3.090 1.00 0.00 N ATOM 282 CA ARG A 16 -5.579 -1.616 1.828 1.00 0.00 C ATOM 283 C ARG A 16 -4.882 -0.356 1.353 1.00 0.00 C ATOM 284 O ARG A 16 -3.879 -0.416 0.646 1.00 0.00 O ATOM 285 CB ARG A 16 -6.539 -2.102 0.749 1.00 0.00 C ATOM 286 CG ARG A 16 -6.851 -3.586 0.822 1.00 0.00 C ATOM 287 CD ARG A 16 -5.587 -4.431 0.867 1.00 0.00 C ATOM 288 NE ARG A 16 -5.876 -5.855 0.709 1.00 0.00 N ATOM 289 CZ ARG A 16 -5.448 -6.804 1.540 1.00 0.00 C ATOM 290 NH1 ARG A 16 -4.698 -6.498 2.592 1.00 0.00 N ATOM 291 NH2 ARG A 16 -5.771 -8.071 1.316 1.00 0.00 N ATOM 0 H ARG A 16 -7.243 -1.748 3.111 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.825 -2.382 2.011 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.470 -1.541 0.827 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.113 -1.879 -0.229 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.453 -3.787 1.708 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.449 -3.874 -0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.907 -4.109 0.078 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.075 -4.268 1.815 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.442 -6.141 -0.090 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.443 -5.527 2.771 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.377 -7.234 3.221 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.345 -8.316 0.509 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.445 -8.800 1.950 1.00 0.00 H new ATOM 305 N ASN A 17 -5.436 0.773 1.743 1.00 0.00 N ATOM 306 CA ASN A 17 -4.909 2.069 1.376 1.00 0.00 C ATOM 307 C ASN A 17 -3.497 2.276 1.928 1.00 0.00 C ATOM 308 O ASN A 17 -2.517 2.077 1.214 1.00 0.00 O ATOM 309 CB ASN A 17 -5.863 3.139 1.879 1.00 0.00 C ATOM 310 CG ASN A 17 -6.640 3.802 0.770 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.542 3.419 -0.396 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.420 4.805 1.135 1.00 0.00 N ATOM 0 H ASN A 17 -6.271 0.817 2.328 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.829 2.134 0.291 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.561 2.692 2.588 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.298 3.896 2.422 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.975 5.299 0.437 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.466 5.084 2.115 1.00 0.00 H new ATOM 319 N PRO A 18 -3.347 2.679 3.204 1.00 0.00 N ATOM 320 CA PRO A 18 -2.048 2.896 3.789 1.00 0.00 C ATOM 321 C PRO A 18 -1.154 1.686 3.655 1.00 0.00 C ATOM 322 O PRO A 18 0.065 1.782 3.772 1.00 0.00 O ATOM 323 CB PRO A 18 -2.326 3.176 5.264 1.00 0.00 C ATOM 324 CG PRO A 18 -3.708 2.701 5.466 1.00 0.00 C ATOM 325 CD PRO A 18 -4.391 2.968 4.169 1.00 0.00 C ATOM 0 HA PRO A 18 -1.526 3.712 3.289 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.624 2.647 5.909 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.232 4.238 5.493 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.730 1.640 5.714 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.193 3.231 6.286 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.262 2.328 4.029 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.738 3.999 4.097 1.00 0.00 H new ATOM 333 N ILE A 19 -1.781 0.544 3.431 1.00 0.00 N ATOM 334 CA ILE A 19 -1.044 -0.709 3.312 1.00 0.00 C ATOM 335 C ILE A 19 -0.342 -0.830 1.970 1.00 0.00 C ATOM 336 O ILE A 19 0.722 -1.428 1.871 1.00 0.00 O ATOM 337 CB ILE A 19 -1.961 -1.923 3.537 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.511 -1.885 4.964 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.209 -3.228 3.274 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.251 -3.141 5.377 1.00 0.00 C ATOM 0 H ILE A 19 -2.792 0.455 3.328 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.283 -0.697 4.092 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.793 -1.878 2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.685 -1.719 5.656 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.183 -1.032 5.060 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.878 -4.073 3.439 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.854 -3.242 2.243 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.358 -3.301 3.951 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.608 -3.033 6.401 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.099 -3.299 4.711 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.578 -3.996 5.316 1.00 0.00 H new ATOM 352 N LEU A 20 -0.916 -0.231 0.951 1.00 0.00 N ATOM 353 CA LEU A 20 -0.294 -0.257 -0.368 1.00 0.00 C ATOM 354 C LEU A 20 0.848 0.727 -0.353 1.00 0.00 C ATOM 355 O LEU A 20 1.940 0.462 -0.849 1.00 0.00 O ATOM 356 CB LEU A 20 -1.289 0.074 -1.481 1.00 0.00 C ATOM 357 CG LEU A 20 -1.721 1.537 -1.577 1.00 0.00 C ATOM 358 CD1 LEU A 20 -1.384 2.116 -2.943 1.00 0.00 C ATOM 359 CD2 LEU A 20 -3.202 1.651 -1.298 1.00 0.00 C ATOM 0 H LEU A 20 -1.800 0.275 1.000 1.00 0.00 H new ATOM 0 HA LEU A 20 0.068 -1.263 -0.579 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.848 -0.218 -2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.179 -0.539 -1.340 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.175 2.113 -0.830 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.702 3.158 -2.985 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.308 2.058 -3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.900 1.548 -3.717 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.506 2.695 -1.367 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.756 1.062 -2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.413 1.277 -0.296 1.00 0.00 H new ATOM 371 N VAL A 21 0.593 1.842 0.301 1.00 0.00 N ATOM 372 CA VAL A 21 1.567 2.863 0.491 1.00 0.00 C ATOM 373 C VAL A 21 2.728 2.292 1.256 1.00 0.00 C ATOM 374 O VAL A 21 3.876 2.354 0.838 1.00 0.00 O ATOM 375 CB VAL A 21 0.955 3.939 1.355 1.00 0.00 C ATOM 376 CG1 VAL A 21 2.034 4.655 2.116 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.088 4.860 0.527 1.00 0.00 C ATOM 0 H VAL A 21 -0.314 2.054 0.716 1.00 0.00 H new ATOM 0 HA VAL A 21 1.890 3.254 -0.474 1.00 0.00 H new ATOM 0 HB VAL A 21 0.292 3.489 2.094 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.587 5.431 2.738 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.566 3.944 2.748 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.733 5.110 1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.343 5.628 1.169 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.694 5.332 -0.247 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.712 4.285 0.061 1.00 0.00 H new ATOM 387 N PHE A 22 2.374 1.706 2.393 1.00 0.00 N ATOM 388 CA PHE A 22 3.314 1.084 3.281 1.00 0.00 C ATOM 389 C PHE A 22 4.196 0.139 2.480 1.00 0.00 C ATOM 390 O PHE A 22 5.371 -0.050 2.776 1.00 0.00 O ATOM 391 CB PHE A 22 2.500 0.366 4.337 1.00 0.00 C ATOM 392 CG PHE A 22 3.007 -0.956 4.638 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.237 -1.107 5.197 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.247 -2.032 4.338 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.721 -2.356 5.463 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.704 -3.296 4.589 1.00 0.00 C ATOM 397 CZ PHE A 22 3.952 -3.464 5.157 1.00 0.00 C ATOM 0 H PHE A 22 1.408 1.655 2.718 1.00 0.00 H new ATOM 0 HA PHE A 22 3.977 1.800 3.766 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.491 0.962 5.249 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.467 0.285 3.999 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.833 -0.237 5.431 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.271 -1.893 3.897 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.697 -2.478 5.909 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.095 -4.154 4.346 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.326 -4.457 5.361 1.00 0.00 H new ATOM 407 N LEU A 23 3.609 -0.412 1.433 1.00 0.00 N ATOM 408 CA LEU A 23 4.353 -1.322 0.528 1.00 0.00 C ATOM 409 C LEU A 23 5.259 -0.515 -0.365 1.00 0.00 C ATOM 410 O LEU A 23 6.344 -0.937 -0.761 1.00 0.00 O ATOM 411 CB LEU A 23 3.400 -2.125 -0.365 1.00 0.00 C ATOM 412 CG LEU A 23 2.810 -3.369 0.268 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.670 -4.582 -0.040 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.681 -3.160 1.755 1.00 0.00 C ATOM 0 H LEU A 23 2.634 -0.259 1.176 1.00 0.00 H new ATOM 0 HA LEU A 23 4.927 -2.010 1.149 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.583 -1.473 -0.674 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.935 -2.417 -1.269 1.00 0.00 H new ATOM 0 HG LEU A 23 1.820 -3.552 -0.149 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.231 -5.466 0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.723 -4.726 -1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.674 -4.426 0.355 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.257 -4.054 2.213 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.665 -2.966 2.182 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.028 -2.309 1.947 1.00 0.00 H new ATOM 426 N LYS A 24 4.756 0.644 -0.671 1.00 0.00 N ATOM 427 CA LYS A 24 5.403 1.601 -1.523 1.00 0.00 C ATOM 428 C LYS A 24 6.557 2.276 -0.812 1.00 0.00 C ATOM 429 O LYS A 24 7.616 2.514 -1.389 1.00 0.00 O ATOM 430 CB LYS A 24 4.341 2.616 -1.926 1.00 0.00 C ATOM 431 CG LYS A 24 3.993 2.541 -3.382 1.00 0.00 C ATOM 432 CD LYS A 24 2.628 1.908 -3.571 1.00 0.00 C ATOM 433 CE LYS A 24 2.545 1.130 -4.875 1.00 0.00 C ATOM 434 NZ LYS A 24 1.163 0.647 -5.145 1.00 0.00 N ATOM 0 H LYS A 24 3.852 0.962 -0.322 1.00 0.00 H new ATOM 0 HA LYS A 24 5.827 1.112 -2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.442 2.450 -1.333 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.696 3.620 -1.693 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.999 3.541 -3.815 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.747 1.959 -3.912 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.417 1.241 -2.735 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.862 2.684 -3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.875 1.764 -5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.226 0.280 -4.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.148 0.122 -6.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.857 0.022 -4.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.517 1.460 -5.209 1.00 0.00 H new ATOM 448 N THR A 25 6.317 2.575 0.443 1.00 0.00 N ATOM 449 CA THR A 25 7.263 3.223 1.308 1.00 0.00 C ATOM 450 C THR A 25 8.330 2.242 1.770 1.00 0.00 C ATOM 451 O THR A 25 9.512 2.568 1.789 1.00 0.00 O ATOM 452 CB THR A 25 6.513 3.803 2.509 1.00 0.00 C ATOM 453 OG1 THR A 25 5.114 3.599 2.379 1.00 0.00 O ATOM 454 CG2 THR A 25 6.744 5.284 2.712 1.00 0.00 C ATOM 0 H THR A 25 5.430 2.366 0.900 1.00 0.00 H new ATOM 0 HA THR A 25 7.763 4.024 0.764 1.00 0.00 H new ATOM 0 HB THR A 25 6.912 3.272 3.373 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.714 4.362 1.911 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.181 5.624 3.581 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.806 5.468 2.873 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.412 5.829 1.828 1.00 0.00 H new ATOM 462 N ARG A 26 7.924 1.027 2.127 1.00 0.00 N ATOM 463 CA ARG A 26 8.883 0.028 2.555 1.00 0.00 C ATOM 464 C ARG A 26 9.871 -0.223 1.429 1.00 0.00 C ATOM 465 O ARG A 26 11.076 -0.320 1.638 1.00 0.00 O ATOM 466 CB ARG A 26 8.154 -1.260 2.905 1.00 0.00 C ATOM 467 CG ARG A 26 7.408 -1.209 4.232 1.00 0.00 C ATOM 468 CD ARG A 26 8.206 -0.493 5.309 1.00 0.00 C ATOM 469 NE ARG A 26 7.637 -0.699 6.640 1.00 0.00 N ATOM 470 CZ ARG A 26 7.715 0.189 7.630 1.00 0.00 C ATOM 471 NH1 ARG A 26 8.347 1.343 7.454 1.00 0.00 N ATOM 472 NH2 ARG A 26 7.160 -0.082 8.804 1.00 0.00 N ATOM 0 H ARG A 26 6.952 0.719 2.127 1.00 0.00 H new ATOM 0 HA ARG A 26 9.419 0.381 3.436 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.445 -1.492 2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.875 -2.077 2.937 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.453 -0.702 4.091 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.185 -2.224 4.561 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.236 -0.851 5.295 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.236 0.574 5.089 1.00 0.00 H new ATOM 0 HE ARG A 26 7.150 -1.577 6.822 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.778 1.556 6.555 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.401 2.016 8.218 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.675 -0.968 8.947 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.218 0.596 9.564 1.00 0.00 H new ATOM 486 N VAL A 27 9.318 -0.285 0.229 1.00 0.00 N ATOM 487 CA VAL A 27 10.066 -0.491 -0.993 1.00 0.00 C ATOM 488 C VAL A 27 10.859 0.764 -1.354 1.00 0.00 C ATOM 489 O VAL A 27 11.818 0.713 -2.117 1.00 0.00 O ATOM 490 CB VAL A 27 9.069 -0.800 -2.117 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.523 -0.215 -3.433 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.828 -2.297 -2.228 1.00 0.00 C ATOM 0 H VAL A 27 8.314 -0.191 0.078 1.00 0.00 H new ATOM 0 HA VAL A 27 10.766 -1.315 -0.858 1.00 0.00 H new ATOM 0 HB VAL A 27 8.121 -0.326 -1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.794 -0.453 -4.208 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.613 0.867 -3.339 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.491 -0.637 -3.704 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.118 -2.493 -3.031 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.769 -2.802 -2.445 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.424 -2.671 -1.287 1.00 0.00 H new ATOM 502 N LEU A 28 10.425 1.884 -0.792 1.00 0.00 N ATOM 503 CA LEU A 28 11.023 3.171 -1.014 1.00 0.00 C ATOM 504 C LEU A 28 12.194 3.333 -0.076 1.00 0.00 C ATOM 505 O LEU A 28 13.303 3.670 -0.482 1.00 0.00 O ATOM 506 CB LEU A 28 9.936 4.238 -0.786 1.00 0.00 C ATOM 507 CG LEU A 28 10.030 5.070 0.491 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.369 5.776 0.596 1.00 0.00 C ATOM 509 CD2 LEU A 28 8.901 6.088 0.550 1.00 0.00 C ATOM 0 H LEU A 28 9.628 1.912 -0.156 1.00 0.00 H new ATOM 0 HA LEU A 28 11.404 3.276 -2.030 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.950 4.921 -1.636 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.967 3.739 -0.793 1.00 0.00 H new ATOM 0 HG LEU A 28 9.939 4.387 1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.402 6.359 1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.170 5.037 0.606 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.498 6.440 -0.259 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.985 6.671 1.467 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.966 6.754 -0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.942 5.569 0.536 1.00 0.00 H new ATOM 521 N LYS A 29 11.924 3.043 1.179 1.00 0.00 N ATOM 522 CA LYS A 29 12.932 3.111 2.224 1.00 0.00 C ATOM 523 C LYS A 29 13.952 2.020 1.989 1.00 0.00 C ATOM 524 O LYS A 29 15.116 2.131 2.369 1.00 0.00 O ATOM 525 CB LYS A 29 12.298 2.991 3.618 1.00 0.00 C ATOM 526 CG LYS A 29 11.958 1.567 4.035 1.00 0.00 C ATOM 527 CD LYS A 29 11.475 1.510 5.474 1.00 0.00 C ATOM 528 CE LYS A 29 11.736 0.148 6.095 1.00 0.00 C ATOM 529 NZ LYS A 29 11.323 0.099 7.525 1.00 0.00 N ATOM 0 H LYS A 29 11.002 2.754 1.507 1.00 0.00 H new ATOM 0 HA LYS A 29 13.427 4.081 2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 29 12.981 3.418 4.352 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.388 3.591 3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.188 1.167 3.375 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.837 0.933 3.920 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.978 2.280 6.059 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.408 1.729 5.510 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.196 -0.615 5.535 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.797 -0.089 6.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.989 -0.496 8.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.325 1.061 7.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.366 -0.303 7.596 1.00 0.00 H new ATOM 543 N ARG A 30 13.497 0.993 1.299 1.00 0.00 N ATOM 544 CA ARG A 30 14.324 -0.114 0.921 1.00 0.00 C ATOM 545 C ARG A 30 15.147 0.320 -0.263 1.00 0.00 C ATOM 546 O ARG A 30 16.288 -0.088 -0.438 1.00 0.00 O ATOM 547 CB ARG A 30 13.432 -1.286 0.564 1.00 0.00 C ATOM 548 CG ARG A 30 13.049 -2.117 1.763 1.00 0.00 C ATOM 549 CD ARG A 30 13.649 -3.514 1.708 1.00 0.00 C ATOM 550 NE ARG A 30 12.640 -4.552 1.902 1.00 0.00 N ATOM 551 CZ ARG A 30 12.816 -5.828 1.568 1.00 0.00 C ATOM 552 NH1 ARG A 30 13.959 -6.228 1.025 1.00 0.00 N ATOM 553 NH2 ARG A 30 11.846 -6.709 1.779 1.00 0.00 N ATOM 0 H ARG A 30 12.530 0.912 0.986 1.00 0.00 H new ATOM 0 HA ARG A 30 14.986 -0.421 1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.528 -0.915 0.082 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.944 -1.918 -0.162 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.382 -1.616 2.672 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.963 -2.192 1.820 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.139 -3.660 0.745 1.00 0.00 H new ATOM 0 HD3 ARG A 30 14.418 -3.608 2.475 1.00 0.00 H new ATOM 0 HE ARG A 30 11.748 -4.283 2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 30 14.709 -5.556 0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.088 -7.207 0.771 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.966 -6.408 2.197 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.981 -7.687 1.523 1.00 0.00 H new ATOM 567 N TRP A 31 14.540 1.212 -1.037 1.00 0.00 N ATOM 568 CA TRP A 31 15.130 1.809 -2.170 1.00 0.00 C ATOM 569 C TRP A 31 16.186 2.769 -1.685 1.00 0.00 C ATOM 570 O TRP A 31 17.295 2.803 -2.207 1.00 0.00 O ATOM 571 CB TRP A 31 14.036 2.512 -2.920 1.00 0.00 C ATOM 572 CG TRP A 31 13.938 2.012 -4.268 1.00 0.00 C ATOM 573 CD1 TRP A 31 13.140 1.059 -4.703 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.722 2.418 -5.322 1.00 0.00 C ATOM 575 NE1 TRP A 31 13.355 0.844 -6.032 1.00 0.00 N ATOM 576 CE2 TRP A 31 14.344 1.692 -6.440 1.00 0.00 C ATOM 577 CE3 TRP A 31 15.698 3.350 -5.393 1.00 0.00 C ATOM 578 CZ2 TRP A 31 14.937 1.876 -7.666 1.00 0.00 C ATOM 579 CZ3 TRP A 31 16.322 3.565 -6.609 1.00 0.00 C ATOM 580 CH2 TRP A 31 15.933 2.825 -7.745 1.00 0.00 C ATOM 0 H TRP A 31 13.588 1.534 -0.863 1.00 0.00 H new ATOM 0 HA TRP A 31 15.604 1.086 -2.834 1.00 0.00 H new ATOM 0 HB2 TRP A 31 13.086 2.370 -2.405 1.00 0.00 H new ATOM 0 HB3 TRP A 31 14.232 3.584 -2.938 1.00 0.00 H new ATOM 0 HD1 TRP A 31 12.422 0.527 -4.097 1.00 0.00 H new ATOM 0 HE1 TRP A 31 12.864 0.169 -6.618 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.985 3.915 -4.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 14.636 1.302 -8.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 17.108 4.301 -6.689 1.00 0.00 H new ATOM 0 HH2 TRP A 31 16.423 3.005 -8.691 1.00 0.00 H new ATOM 591 N ARG A 32 15.853 3.505 -0.616 1.00 0.00 N ATOM 592 CA ARG A 32 16.796 4.410 -0.005 1.00 0.00 C ATOM 593 C ARG A 32 17.988 3.611 0.466 1.00 0.00 C ATOM 594 O ARG A 32 19.144 3.940 0.226 1.00 0.00 O ATOM 595 CB ARG A 32 16.127 5.003 1.192 1.00 0.00 C ATOM 596 CG ARG A 32 14.946 5.874 0.848 1.00 0.00 C ATOM 597 CD ARG A 32 14.276 6.380 2.101 1.00 0.00 C ATOM 598 NE ARG A 32 14.501 7.807 2.316 1.00 0.00 N ATOM 599 CZ ARG A 32 14.043 8.759 1.505 1.00 0.00 C ATOM 600 NH1 ARG A 32 13.340 8.440 0.425 1.00 0.00 N ATOM 601 NH2 ARG A 32 14.292 10.034 1.773 1.00 0.00 N ATOM 0 H ARG A 32 14.937 3.481 -0.168 1.00 0.00 H new ATOM 0 HA ARG A 32 17.113 5.182 -0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 32 15.797 4.199 1.850 1.00 0.00 H new ATOM 0 HB3 ARG A 32 16.854 5.593 1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.274 6.716 0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.232 5.308 0.251 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.205 6.189 2.039 1.00 0.00 H new ATOM 0 HD3 ARG A 32 14.650 5.823 2.960 1.00 0.00 H new ATOM 0 HE ARG A 32 15.040 8.091 3.134 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.148 7.461 0.212 1.00 0.00 H new ATOM 0 HH12 ARG A 32 12.992 9.174 -0.192 1.00 0.00 H new ATOM 0 HH21 ARG A 32 14.834 10.285 2.600 1.00 0.00 H new ATOM 0 HH22 ARG A 32 13.941 10.764 1.152 1.00 0.00 H new ATOM 615 N LEU A 33 17.632 2.536 1.140 1.00 0.00 N ATOM 616 CA LEU A 33 18.527 1.575 1.705 1.00 0.00 C ATOM 617 C LEU A 33 19.321 0.897 0.632 1.00 0.00 C ATOM 618 O LEU A 33 20.520 0.654 0.756 1.00 0.00 O ATOM 619 CB LEU A 33 17.622 0.573 2.383 1.00 0.00 C ATOM 620 CG LEU A 33 17.155 0.954 3.774 1.00 0.00 C ATOM 621 CD1 LEU A 33 17.750 0.036 4.830 1.00 0.00 C ATOM 622 CD2 LEU A 33 17.484 2.407 4.057 1.00 0.00 C ATOM 0 H LEU A 33 16.653 2.307 1.312 1.00 0.00 H new ATOM 0 HA LEU A 33 19.243 2.032 2.388 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.745 0.417 1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.145 -0.381 2.443 1.00 0.00 H new ATOM 0 HG LEU A 33 16.073 0.832 3.817 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.395 0.337 5.816 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.445 -0.992 4.632 1.00 0.00 H new ATOM 0 HD13 LEU A 33 18.837 0.104 4.800 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.144 2.669 5.059 1.00 0.00 H new ATOM 0 HD22 LEU A 33 18.562 2.556 3.989 1.00 0.00 H new ATOM 0 HD23 LEU A 33 16.983 3.042 3.326 1.00 0.00 H new ATOM 634 N PHE A 34 18.616 0.619 -0.425 1.00 0.00 N ATOM 635 CA PHE A 34 19.186 -0.027 -1.586 1.00 0.00 C ATOM 636 C PHE A 34 20.019 0.960 -2.341 1.00 0.00 C ATOM 637 O PHE A 34 20.905 0.610 -3.120 1.00 0.00 O ATOM 638 CB PHE A 34 18.080 -0.575 -2.447 1.00 0.00 C ATOM 639 CG PHE A 34 17.921 -2.018 -2.243 1.00 0.00 C ATOM 640 CD1 PHE A 34 18.086 -2.520 -0.984 1.00 0.00 C ATOM 641 CD2 PHE A 34 17.641 -2.862 -3.286 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.975 -3.862 -0.748 1.00 0.00 C ATOM 643 CE2 PHE A 34 17.522 -4.210 -3.070 1.00 0.00 C ATOM 644 CZ PHE A 34 17.689 -4.721 -1.795 1.00 0.00 C ATOM 0 H PHE A 34 17.623 0.833 -0.513 1.00 0.00 H new ATOM 0 HA PHE A 34 19.825 -0.856 -1.280 1.00 0.00 H new ATOM 0 HB2 PHE A 34 17.145 -0.066 -2.212 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.298 -0.374 -3.496 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.306 -1.850 -0.166 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.514 -2.463 -4.282 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.110 -4.250 0.251 1.00 0.00 H new ATOM 0 HE2 PHE A 34 17.298 -4.872 -3.893 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.597 -5.782 -1.618 1.00 0.00 H new ATOM 654 N SER A 35 19.725 2.204 -2.062 1.00 0.00 N ATOM 655 CA SER A 35 20.457 3.309 -2.691 1.00 0.00 C ATOM 656 C SER A 35 21.588 3.795 -1.789 1.00 0.00 C ATOM 657 O SER A 35 22.598 4.308 -2.272 1.00 0.00 O ATOM 658 CB SER A 35 19.543 4.488 -3.049 1.00 0.00 C ATOM 659 OG SER A 35 19.704 4.857 -4.408 1.00 0.00 O ATOM 0 H SER A 35 18.993 2.491 -1.412 1.00 0.00 H new ATOM 0 HA SER A 35 20.874 2.915 -3.618 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.504 4.218 -2.862 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.772 5.339 -2.407 1.00 0.00 H new ATOM 0 HG SER A 35 19.111 5.609 -4.615 1.00 0.00 H new ATOM 665 N LYS A 36 21.420 3.636 -0.478 1.00 0.00 N ATOM 666 CA LYS A 36 22.440 4.070 0.471 1.00 0.00 C ATOM 667 C LYS A 36 23.518 3.006 0.648 1.00 0.00 C ATOM 668 O LYS A 36 24.643 3.306 1.050 1.00 0.00 O ATOM 669 CB LYS A 36 21.793 4.447 1.818 1.00 0.00 C ATOM 670 CG LYS A 36 22.180 3.550 2.988 1.00 0.00 C ATOM 671 CD LYS A 36 21.704 4.128 4.314 1.00 0.00 C ATOM 672 CE LYS A 36 20.197 4.338 4.328 1.00 0.00 C ATOM 673 NZ LYS A 36 19.838 5.778 4.461 1.00 0.00 N ATOM 0 H LYS A 36 20.595 3.214 -0.052 1.00 0.00 H new ATOM 0 HA LYS A 36 22.927 4.958 0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.065 5.474 2.061 1.00 0.00 H new ATOM 0 HB3 LYS A 36 20.709 4.423 1.703 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.749 2.559 2.846 1.00 0.00 H new ATOM 0 HG3 LYS A 36 23.263 3.427 3.011 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.985 3.457 5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.206 5.078 4.498 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.766 3.940 3.409 1.00 0.00 H new ATOM 0 HE3 LYS A 36 19.760 3.777 5.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 18.803 5.879 4.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 20.227 6.152 5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 20.233 6.310 3.659 1.00 0.00 H new ATOM 687 N HIS A 37 23.169 1.767 0.342 1.00 0.00 N ATOM 688 CA HIS A 37 24.100 0.655 0.463 1.00 0.00 C ATOM 689 C HIS A 37 25.096 0.648 -0.692 1.00 0.00 C ATOM 690 O HIS A 37 26.307 0.563 -0.482 1.00 0.00 O ATOM 691 CB HIS A 37 23.330 -0.665 0.507 1.00 0.00 C ATOM 692 CG HIS A 37 23.377 -1.335 1.843 1.00 0.00 C ATOM 693 ND1 HIS A 37 23.872 -2.608 2.033 1.00 0.00 N ATOM 694 CD2 HIS A 37 22.987 -0.899 3.063 1.00 0.00 C ATOM 695 CE1 HIS A 37 23.784 -2.926 3.313 1.00 0.00 C ATOM 696 NE2 HIS A 37 23.251 -1.906 3.959 1.00 0.00 N ATOM 0 H HIS A 37 22.242 1.504 0.006 1.00 0.00 H new ATOM 0 HA HIS A 37 24.660 0.774 1.390 1.00 0.00 H new ATOM 0 HB2 HIS A 37 22.290 -0.480 0.238 1.00 0.00 H new ATOM 0 HB3 HIS A 37 23.738 -1.341 -0.245 1.00 0.00 H new ATOM 0 HD2 HIS A 37 22.550 0.062 3.290 1.00 0.00 H new ATOM 0 HE1 HIS A 37 24.095 -3.861 3.755 1.00 0.00 H new ATOM 0 HE2 HIS A 37 23.065 -1.871 4.961 1.00 0.00 H new ATOM 705 N GLU A 38 24.578 0.732 -1.910 1.00 0.00 N ATOM 706 CA GLU A 38 25.415 0.734 -3.098 1.00 0.00 C ATOM 707 C GLU A 38 25.807 2.158 -3.484 1.00 0.00 C ATOM 708 O GLU A 38 27.011 2.481 -3.408 1.00 0.00 O ATOM 709 CB GLU A 38 24.680 0.061 -4.256 1.00 0.00 C ATOM 710 CG GLU A 38 25.023 -1.410 -4.419 1.00 0.00 C ATOM 711 CD GLU A 38 24.195 -2.086 -5.493 1.00 0.00 C ATOM 712 OE1 GLU A 38 24.026 -1.488 -6.578 1.00 0.00 O ATOM 713 OE2 GLU A 38 23.714 -3.213 -5.251 1.00 0.00 O ATOM 714 OXT GLU A 38 24.906 2.938 -3.860 1.00 0.00 O ATOM 0 H GLU A 38 23.578 0.800 -2.100 1.00 0.00 H new ATOM 0 HA GLU A 38 26.325 0.176 -2.878 1.00 0.00 H new ATOM 0 HB2 GLU A 38 23.606 0.160 -4.101 1.00 0.00 H new ATOM 0 HB3 GLU A 38 24.918 0.586 -5.181 1.00 0.00 H new ATOM 0 HG2 GLU A 38 26.080 -1.508 -4.665 1.00 0.00 H new ATOM 0 HG3 GLU A 38 24.868 -1.923 -3.470 1.00 0.00 H new TER 721 GLU A 38