USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 299 hydrogens (3 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 HIS :FLIP no HE2:sc= 0.0034 X(o=0.12,f=0.59) USER MOD Set 1.2: A 8 ASN : amide:sc= 0.461 K(o=0.59,f=-8.6!) USER MOD Set 1.3: A 11 LYS NZ :NH3+ 178:sc= 0.244 (180deg=-0.24) USER MOD Set 1.4: A 12 HIS :FLIP no HD1:sc= -0.12 F(o=0.018,f=0.59) USER MOD Single : A 4 GLN : amide:sc= -0.36 X(o=-0.36,f=-0.24) USER MOD Single : A 6 MET CE :methyl -148:sc= -0.983 (180deg=-2.92!) USER MOD Single : A 14 ASN : amide:sc= -1.8 X(o=-1.8,f=-1.4) USER MOD Single : A 15 SER OG : rot 180:sc= 0.235 USER MOD Single : A 16 MET CE :methyl 161:sc= -0.521 (180deg=-0.899) USER MOD Single : A 24 LYS NZ :NH3+ 143:sc= 0.958 (180deg=0.166) USER MOD Single : A 25 LYS NZ :NH3+ -138:sc= -0.0367 (180deg=-2.59!) USER MOD Single : A 27 GLN : amide:sc= -0.0551 X(o=-0.055,f=-0.068) USER MOD Single : A 30 HIS : no HE2:sc= -2.51! C(o=-2.5!,f=-6.4!) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.157 F(o=-2.4!,f=-0.16) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.370 -11.794 -9.237 1.00 0.00 C HETATM 2 O ACE A 1 1.494 -11.927 -9.692 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.858 -12.135 -10.088 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.433 -12.920 -9.598 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.480 -11.247 -10.202 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.535 -12.480 -11.070 1.00 0.00 H new ATOM 7 N GLU A 2 0.157 -11.361 -8.006 1.00 0.00 N ATOM 8 CA GLU A 2 1.303 -11.006 -7.099 1.00 0.00 C ATOM 9 C GLU A 2 1.752 -12.253 -6.309 1.00 0.00 C ATOM 10 O GLU A 2 0.935 -13.011 -5.806 1.00 0.00 O ATOM 11 CB GLU A 2 0.872 -9.897 -6.124 1.00 0.00 C ATOM 12 CG GLU A 2 2.100 -9.352 -5.374 1.00 0.00 C ATOM 13 CD GLU A 2 1.663 -8.449 -4.214 1.00 0.00 C ATOM 14 OE1 GLU A 2 1.032 -8.954 -3.294 1.00 0.00 O ATOM 15 OE2 GLU A 2 1.982 -7.271 -4.251 1.00 0.00 O ATOM 0 H GLU A 2 -0.767 -11.239 -7.592 1.00 0.00 H new ATOM 0 HA GLU A 2 2.137 -10.647 -7.702 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.382 -9.091 -6.670 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.145 -10.289 -5.413 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.698 -10.180 -4.993 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.734 -8.791 -6.061 1.00 0.00 H new ATOM 22 N ILE A 3 3.051 -12.450 -6.197 1.00 0.00 N ATOM 23 CA ILE A 3 3.609 -13.630 -5.436 1.00 0.00 C ATOM 24 C ILE A 3 3.735 -13.253 -3.943 1.00 0.00 C ATOM 25 O ILE A 3 3.771 -12.081 -3.600 1.00 0.00 O ATOM 26 CB ILE A 3 5.008 -14.004 -6.001 1.00 0.00 C ATOM 27 CG1 ILE A 3 4.962 -14.119 -7.539 1.00 0.00 C ATOM 28 CG2 ILE A 3 5.474 -15.349 -5.424 1.00 0.00 C ATOM 29 CD1 ILE A 3 5.791 -12.994 -8.168 1.00 0.00 C ATOM 0 H ILE A 3 3.758 -11.838 -6.604 1.00 0.00 H new ATOM 0 HA ILE A 3 2.942 -14.485 -5.544 1.00 0.00 H new ATOM 0 HB ILE A 3 5.704 -13.216 -5.715 1.00 0.00 H new ATOM 0 HG12 ILE A 3 5.350 -15.088 -7.852 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.931 -14.061 -7.887 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.455 -15.598 -5.828 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.537 -15.277 -4.338 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.761 -16.128 -5.695 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.755 -13.079 -9.254 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.383 -12.029 -7.866 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.825 -13.072 -7.832 1.00 0.00 H new ATOM 41 N GLN A 4 3.818 -14.241 -3.056 1.00 0.00 N ATOM 42 CA GLN A 4 3.966 -13.957 -1.580 1.00 0.00 C ATOM 43 C GLN A 4 5.225 -13.092 -1.349 1.00 0.00 C ATOM 44 O GLN A 4 5.168 -12.101 -0.646 1.00 0.00 O ATOM 45 CB GLN A 4 4.077 -15.281 -0.797 1.00 0.00 C ATOM 46 CG GLN A 4 4.063 -15.020 0.723 1.00 0.00 C ATOM 47 CD GLN A 4 2.729 -14.385 1.147 1.00 0.00 C ATOM 48 OE1 GLN A 4 1.752 -15.076 1.348 1.00 0.00 O ATOM 49 NE2 GLN A 4 2.646 -13.088 1.291 1.00 0.00 N ATOM 0 H GLN A 4 3.789 -15.232 -3.297 1.00 0.00 H new ATOM 0 HA GLN A 4 3.089 -13.416 -1.224 1.00 0.00 H new ATOM 0 HB2 GLN A 4 3.250 -15.938 -1.066 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.997 -15.797 -1.074 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.214 -15.956 1.260 1.00 0.00 H new ATOM 0 HG3 GLN A 4 4.888 -14.361 0.993 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.464 -12.503 1.123 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.763 -12.661 1.571 1.00 0.00 H new ATOM 58 N LEU A 5 6.342 -13.445 -1.975 1.00 0.00 N ATOM 59 CA LEU A 5 7.601 -12.622 -1.842 1.00 0.00 C ATOM 60 C LEU A 5 7.392 -11.238 -2.509 1.00 0.00 C ATOM 61 O LEU A 5 7.899 -10.237 -2.028 1.00 0.00 O ATOM 62 CB LEU A 5 8.802 -13.357 -2.490 1.00 0.00 C ATOM 63 CG LEU A 5 8.534 -13.680 -3.979 1.00 0.00 C ATOM 64 CD1 LEU A 5 9.354 -12.744 -4.872 1.00 0.00 C ATOM 65 CD2 LEU A 5 8.933 -15.131 -4.267 1.00 0.00 C ATOM 0 H LEU A 5 6.431 -14.268 -2.571 1.00 0.00 H new ATOM 0 HA LEU A 5 7.820 -12.479 -0.784 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.696 -12.739 -2.406 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.001 -14.281 -1.946 1.00 0.00 H new ATOM 0 HG LEU A 5 7.473 -13.541 -4.189 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.160 -12.977 -5.919 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.071 -11.710 -4.672 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.415 -12.877 -4.661 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.744 -15.359 -5.316 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.993 -15.267 -4.051 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.346 -15.801 -3.639 1.00 0.00 H new ATOM 77 N MET A 6 6.624 -11.183 -3.597 1.00 0.00 N ATOM 78 CA MET A 6 6.341 -9.882 -4.298 1.00 0.00 C ATOM 79 C MET A 6 5.396 -8.988 -3.452 1.00 0.00 C ATOM 80 O MET A 6 5.325 -7.797 -3.691 1.00 0.00 O ATOM 81 CB MET A 6 5.695 -10.164 -5.667 1.00 0.00 C ATOM 82 CG MET A 6 6.239 -9.186 -6.716 1.00 0.00 C ATOM 83 SD MET A 6 5.050 -7.844 -6.976 1.00 0.00 S ATOM 84 CE MET A 6 6.194 -6.653 -7.718 1.00 0.00 C ATOM 0 H MET A 6 6.182 -11.997 -4.024 1.00 0.00 H new ATOM 0 HA MET A 6 7.284 -9.353 -4.435 1.00 0.00 H new ATOM 0 HB2 MET A 6 5.903 -11.190 -5.972 1.00 0.00 H new ATOM 0 HB3 MET A 6 4.612 -10.066 -5.594 1.00 0.00 H new ATOM 0 HG2 MET A 6 7.195 -8.779 -6.386 1.00 0.00 H new ATOM 0 HG3 MET A 6 6.422 -9.709 -7.654 1.00 0.00 H new ATOM 0 HE1 MET A 6 5.889 -5.641 -7.452 1.00 0.00 H new ATOM 0 HE2 MET A 6 7.202 -6.838 -7.347 1.00 0.00 H new ATOM 0 HE3 MET A 6 6.180 -6.762 -8.802 1.00 0.00 H new ATOM 94 N HIS A 7 4.687 -9.544 -2.463 1.00 0.00 N ATOM 95 CA HIS A 7 3.772 -8.714 -1.597 1.00 0.00 C ATOM 96 C HIS A 7 4.589 -7.599 -0.893 1.00 0.00 C ATOM 97 O HIS A 7 4.106 -6.490 -0.745 1.00 0.00 O ATOM 98 CB HIS A 7 3.006 -9.645 -0.601 1.00 0.00 C ATOM 99 CG HIS A 7 3.430 -9.456 0.842 1.00 0.00 C ATOM 100 ND1 HIS A 7 4.451 -9.997 1.582 1.00 0.00 N flip ATOM 101 CD2 HIS A 7 2.752 -8.608 1.703 1.00 0.00 C flip ATOM 102 CE1 HIS A 7 4.410 -9.497 2.877 1.00 0.00 C flip ATOM 103 NE2 HIS A 7 3.369 -8.666 2.898 1.00 0.00 N flip ATOM 0 H HIS A 7 4.711 -10.536 -2.228 1.00 0.00 H new ATOM 0 HA HIS A 7 3.017 -8.213 -2.203 1.00 0.00 H new ATOM 0 HB2 HIS A 7 1.936 -9.455 -0.686 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.169 -10.684 -0.887 1.00 0.00 H new ATOM 0 HD1 HIS A 7 5.137 -10.666 1.233 1.00 0.00 H new ATOM 0 HD2 HIS A 7 1.886 -8.010 1.460 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.079 -9.732 3.692 1.00 0.00 H new ATOM 111 N ASN A 8 5.828 -7.887 -0.503 1.00 0.00 N ATOM 112 CA ASN A 8 6.703 -6.848 0.145 1.00 0.00 C ATOM 113 C ASN A 8 7.096 -5.796 -0.911 1.00 0.00 C ATOM 114 O ASN A 8 7.103 -4.609 -0.626 1.00 0.00 O ATOM 115 CB ASN A 8 7.972 -7.503 0.715 1.00 0.00 C ATOM 116 CG ASN A 8 7.598 -8.469 1.846 1.00 0.00 C ATOM 117 OD1 ASN A 8 7.237 -8.044 2.925 1.00 0.00 O ATOM 118 ND2 ASN A 8 7.663 -9.758 1.645 1.00 0.00 N ATOM 0 H ASN A 8 6.264 -8.803 -0.610 1.00 0.00 H new ATOM 0 HA ASN A 8 6.157 -6.373 0.960 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.500 -8.039 -0.073 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.651 -6.737 1.089 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.411 -10.404 2.393 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.966 -10.118 0.740 1.00 0.00 H new ATOM 125 N LEU A 9 7.389 -6.233 -2.137 1.00 0.00 N ATOM 126 CA LEU A 9 7.746 -5.282 -3.249 1.00 0.00 C ATOM 127 C LEU A 9 6.535 -4.368 -3.530 1.00 0.00 C ATOM 128 O LEU A 9 6.679 -3.159 -3.600 1.00 0.00 O ATOM 129 CB LEU A 9 8.101 -6.076 -4.522 1.00 0.00 C ATOM 130 CG LEU A 9 9.198 -5.347 -5.315 1.00 0.00 C ATOM 131 CD1 LEU A 9 9.937 -6.351 -6.204 1.00 0.00 C ATOM 132 CD2 LEU A 9 8.575 -4.255 -6.196 1.00 0.00 C ATOM 0 H LEU A 9 7.393 -7.217 -2.406 1.00 0.00 H new ATOM 0 HA LEU A 9 8.606 -4.680 -2.956 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.441 -7.076 -4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.213 -6.197 -5.143 1.00 0.00 H new ATOM 0 HG LEU A 9 9.896 -4.888 -4.615 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.715 -5.835 -6.767 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.390 -7.123 -5.582 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.232 -6.811 -6.897 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.361 -3.745 -6.753 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.871 -4.708 -6.894 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.051 -3.535 -5.567 1.00 0.00 H new ATOM 144 N GLY A 10 5.343 -4.945 -3.653 1.00 0.00 N ATOM 145 CA GLY A 10 4.105 -4.133 -3.892 1.00 0.00 C ATOM 146 C GLY A 10 3.442 -3.808 -2.540 1.00 0.00 C ATOM 147 O GLY A 10 2.281 -4.104 -2.324 1.00 0.00 O ATOM 0 H GLY A 10 5.186 -5.951 -3.596 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.356 -3.212 -4.418 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.412 -4.684 -4.527 1.00 0.00 H new ATOM 151 N LYS A 11 4.196 -3.212 -1.638 1.00 0.00 N ATOM 152 CA LYS A 11 3.679 -2.835 -0.268 1.00 0.00 C ATOM 153 C LYS A 11 4.001 -1.347 0.052 1.00 0.00 C ATOM 154 O LYS A 11 3.263 -0.700 0.772 1.00 0.00 O ATOM 155 CB LYS A 11 4.344 -3.730 0.786 1.00 0.00 C ATOM 156 CG LYS A 11 3.286 -4.259 1.762 1.00 0.00 C ATOM 157 CD LYS A 11 3.863 -5.427 2.575 1.00 0.00 C ATOM 158 CE LYS A 11 4.839 -4.905 3.643 1.00 0.00 C ATOM 159 NZ LYS A 11 6.247 -5.212 3.241 1.00 0.00 N ATOM 0 H LYS A 11 5.173 -2.964 -1.796 1.00 0.00 H new ATOM 0 HA LYS A 11 2.598 -2.971 -0.253 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.852 -4.563 0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.103 -3.166 1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.966 -3.461 2.432 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.404 -4.588 1.213 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.055 -5.981 3.052 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.378 -6.122 1.911 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.714 -3.829 3.768 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.618 -5.365 4.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.902 -4.827 3.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.373 -6.242 3.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.446 -4.781 2.316 1.00 0.00 H new ATOM 173 N HIS A 12 5.108 -0.830 -0.465 1.00 0.00 N ATOM 174 CA HIS A 12 5.554 0.592 -0.231 1.00 0.00 C ATOM 175 C HIS A 12 6.630 0.878 -1.300 1.00 0.00 C ATOM 176 O HIS A 12 7.765 0.441 -1.165 1.00 0.00 O ATOM 177 CB HIS A 12 6.144 0.775 1.201 1.00 0.00 C ATOM 178 CG HIS A 12 6.763 -0.507 1.744 1.00 0.00 C ATOM 179 ND1 HIS A 12 7.480 -1.523 1.144 1.00 0.00 N flip ATOM 180 CD2 HIS A 12 6.664 -0.862 3.079 1.00 0.00 C flip ATOM 181 CE1 HIS A 12 7.815 -2.483 2.091 1.00 0.00 C flip ATOM 182 NE2 HIS A 12 7.301 -2.037 3.239 1.00 0.00 N flip ATOM 0 H HIS A 12 5.742 -1.361 -1.062 1.00 0.00 H new ATOM 0 HA HIS A 12 4.713 1.282 -0.307 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.900 1.560 1.182 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.355 1.108 1.876 1.00 0.00 H new ATOM 0 HD2 HIS A 12 6.165 -0.297 3.853 1.00 0.00 H new ATOM 0 HE1 HIS A 12 8.372 -3.395 1.932 1.00 0.00 H new ATOM 0 HE2 HIS A 12 7.381 -2.527 4.130 1.00 0.00 H new ATOM 190 N LEU A 13 6.271 1.527 -2.402 1.00 0.00 N ATOM 191 CA LEU A 13 7.279 1.727 -3.498 1.00 0.00 C ATOM 192 C LEU A 13 7.081 3.091 -4.272 1.00 0.00 C ATOM 193 O LEU A 13 7.211 4.133 -3.656 1.00 0.00 O ATOM 194 CB LEU A 13 7.291 0.431 -4.392 1.00 0.00 C ATOM 195 CG LEU A 13 5.896 0.061 -4.926 1.00 0.00 C ATOM 196 CD1 LEU A 13 6.020 -0.977 -6.048 1.00 0.00 C ATOM 197 CD2 LEU A 13 4.967 -0.521 -3.851 1.00 0.00 C ATOM 0 H LEU A 13 5.345 1.915 -2.580 1.00 0.00 H new ATOM 0 HA LEU A 13 8.279 1.845 -3.082 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.968 0.581 -5.233 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.685 -0.402 -3.810 1.00 0.00 H new ATOM 0 HG LEU A 13 5.459 0.992 -5.286 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.027 -1.232 -6.419 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.616 -0.564 -6.862 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.505 -1.874 -5.662 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.001 -0.760 -4.296 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.411 -1.427 -3.439 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.829 0.210 -3.055 1.00 0.00 H new ATOM 209 N ASN A 14 6.862 3.116 -5.601 1.00 0.00 N ATOM 210 CA ASN A 14 6.774 4.451 -6.363 1.00 0.00 C ATOM 211 C ASN A 14 5.768 4.561 -7.613 1.00 0.00 C ATOM 212 O ASN A 14 4.742 5.199 -7.477 1.00 0.00 O ATOM 213 CB ASN A 14 8.212 4.859 -6.792 1.00 0.00 C ATOM 214 CG ASN A 14 8.973 3.700 -7.480 1.00 0.00 C ATOM 215 OD1 ASN A 14 9.218 3.757 -8.666 1.00 0.00 O ATOM 216 ND2 ASN A 14 9.361 2.643 -6.793 1.00 0.00 N ATOM 0 H ASN A 14 6.743 2.285 -6.180 1.00 0.00 H new ATOM 0 HA ASN A 14 6.318 5.137 -5.649 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.158 5.709 -7.472 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.771 5.187 -5.915 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.861 1.886 -7.260 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.161 2.582 -5.795 1.00 0.00 H new ATOM 223 N SER A 15 6.094 4.066 -8.843 1.00 0.00 N ATOM 224 CA SER A 15 5.188 4.300 -10.102 1.00 0.00 C ATOM 225 C SER A 15 4.325 3.124 -10.735 1.00 0.00 C ATOM 226 O SER A 15 3.145 3.041 -10.469 1.00 0.00 O ATOM 227 CB SER A 15 6.099 4.857 -11.193 1.00 0.00 C ATOM 228 OG SER A 15 7.069 3.885 -11.578 1.00 0.00 O ATOM 0 H SER A 15 6.934 3.519 -9.029 1.00 0.00 H new ATOM 0 HA SER A 15 4.403 4.951 -9.717 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.504 5.148 -12.059 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.599 5.756 -10.833 1.00 0.00 H new ATOM 0 HG SER A 15 7.644 4.257 -12.279 1.00 0.00 H new ATOM 234 N MET A 16 4.850 2.326 -11.685 1.00 0.00 N ATOM 235 CA MET A 16 3.994 1.286 -12.418 1.00 0.00 C ATOM 236 C MET A 16 3.738 0.004 -11.599 1.00 0.00 C ATOM 237 O MET A 16 2.692 -0.606 -11.741 1.00 0.00 O ATOM 238 CB MET A 16 4.651 0.915 -13.752 1.00 0.00 C ATOM 239 CG MET A 16 4.493 2.068 -14.751 1.00 0.00 C ATOM 240 SD MET A 16 3.564 1.499 -16.200 1.00 0.00 S ATOM 241 CE MET A 16 1.911 1.549 -15.461 1.00 0.00 C ATOM 0 H MET A 16 5.826 2.353 -11.979 1.00 0.00 H new ATOM 0 HA MET A 16 3.023 1.753 -12.582 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.708 0.698 -13.599 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.194 0.010 -14.153 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.974 2.902 -14.279 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.473 2.434 -15.056 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.160 1.565 -16.251 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.764 0.667 -14.838 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.813 2.446 -14.849 1.00 0.00 H new ATOM 251 N GLU A 17 4.597 -0.332 -10.655 1.00 0.00 N ATOM 252 CA GLU A 17 4.263 -1.516 -9.709 1.00 0.00 C ATOM 253 C GLU A 17 3.458 -0.920 -8.506 1.00 0.00 C ATOM 254 O GLU A 17 3.381 -1.497 -7.435 1.00 0.00 O ATOM 255 CB GLU A 17 5.520 -2.244 -9.110 1.00 0.00 C ATOM 256 CG GLU A 17 6.868 -1.652 -9.538 1.00 0.00 C ATOM 257 CD GLU A 17 7.538 -2.542 -10.582 1.00 0.00 C ATOM 258 OE1 GLU A 17 8.251 -3.449 -10.189 1.00 0.00 O ATOM 259 OE2 GLU A 17 7.332 -2.292 -11.758 1.00 0.00 O ATOM 0 H GLU A 17 5.490 0.129 -10.483 1.00 0.00 H new ATOM 0 HA GLU A 17 3.718 -2.256 -10.296 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.455 -2.216 -8.022 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.490 -3.293 -9.404 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.719 -0.652 -9.946 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.518 -1.548 -8.669 1.00 0.00 H new ATOM 266 N ARG A 18 2.988 0.308 -8.676 1.00 0.00 N ATOM 267 CA ARG A 18 2.356 1.110 -7.625 1.00 0.00 C ATOM 268 C ARG A 18 0.948 1.506 -8.045 1.00 0.00 C ATOM 269 O ARG A 18 0.016 1.425 -7.288 1.00 0.00 O ATOM 270 CB ARG A 18 3.261 2.321 -7.521 1.00 0.00 C ATOM 271 CG ARG A 18 4.649 1.819 -7.113 1.00 0.00 C ATOM 272 CD ARG A 18 5.532 1.365 -8.337 1.00 0.00 C ATOM 273 NE ARG A 18 6.997 1.091 -8.031 1.00 0.00 N ATOM 274 CZ ARG A 18 7.922 1.004 -8.992 1.00 0.00 C ATOM 275 NH1 ARG A 18 7.779 1.594 -10.152 1.00 0.00 N ATOM 276 NH2 ARG A 18 9.000 0.283 -8.777 1.00 0.00 N ATOM 0 H ARG A 18 3.035 0.792 -9.573 1.00 0.00 H new ATOM 0 HA ARG A 18 2.250 0.584 -6.676 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.308 2.848 -8.474 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.876 3.026 -6.785 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.169 2.609 -6.572 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.537 0.982 -6.424 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.094 0.462 -8.762 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.479 2.137 -9.105 1.00 0.00 H new ATOM 0 HE ARG A 18 7.283 0.970 -7.059 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.941 2.142 -10.346 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.506 1.506 -10.862 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.121 -0.200 -7.887 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.715 0.207 -9.500 1.00 0.00 H new ATOM 290 N VAL A 19 0.817 1.882 -9.282 1.00 0.00 N ATOM 291 CA VAL A 19 -0.503 2.219 -9.890 1.00 0.00 C ATOM 292 C VAL A 19 -1.452 0.992 -9.668 1.00 0.00 C ATOM 293 O VAL A 19 -2.617 1.160 -9.363 1.00 0.00 O ATOM 294 CB VAL A 19 -0.255 2.528 -11.395 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.625 1.446 -12.009 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.580 2.642 -12.163 1.00 0.00 C ATOM 0 H VAL A 19 1.603 1.974 -9.926 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.975 3.092 -9.440 1.00 0.00 H new ATOM 0 HB VAL A 19 0.256 3.488 -11.469 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.794 1.669 -13.062 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.581 1.415 -11.487 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.130 0.479 -11.918 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.375 2.858 -13.212 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.127 1.702 -12.086 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.179 3.447 -11.737 1.00 0.00 H new ATOM 306 N GLU A 20 -0.911 -0.233 -9.742 1.00 0.00 N ATOM 307 CA GLU A 20 -1.709 -1.486 -9.458 1.00 0.00 C ATOM 308 C GLU A 20 -1.648 -1.756 -7.936 1.00 0.00 C ATOM 309 O GLU A 20 -2.635 -2.152 -7.344 1.00 0.00 O ATOM 310 CB GLU A 20 -1.115 -2.693 -10.217 1.00 0.00 C ATOM 311 CG GLU A 20 -0.898 -2.372 -11.715 1.00 0.00 C ATOM 312 CD GLU A 20 -2.171 -1.784 -12.346 1.00 0.00 C ATOM 313 OE1 GLU A 20 -3.134 -2.519 -12.502 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.160 -0.606 -12.659 1.00 0.00 O ATOM 0 H GLU A 20 0.063 -0.406 -9.991 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.739 -1.348 -9.788 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.165 -2.977 -9.764 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.783 -3.549 -10.121 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.075 -1.665 -11.823 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.611 -3.279 -12.246 1.00 0.00 H new ATOM 321 N TRP A 21 -0.502 -1.474 -7.297 1.00 0.00 N ATOM 322 CA TRP A 21 -0.341 -1.608 -5.804 1.00 0.00 C ATOM 323 C TRP A 21 -1.452 -0.825 -5.119 1.00 0.00 C ATOM 324 O TRP A 21 -1.985 -1.245 -4.117 1.00 0.00 O ATOM 325 CB TRP A 21 0.972 -0.907 -5.467 1.00 0.00 C ATOM 326 CG TRP A 21 1.212 -0.679 -4.011 1.00 0.00 C ATOM 327 CD1 TRP A 21 1.000 -1.554 -3.014 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.712 0.536 -3.396 1.00 0.00 C ATOM 329 NE1 TRP A 21 1.373 -0.963 -1.824 1.00 0.00 N ATOM 330 CE2 TRP A 21 1.807 0.334 -2.010 1.00 0.00 C ATOM 331 CE3 TRP A 21 2.095 1.784 -3.917 1.00 0.00 C ATOM 332 CZ2 TRP A 21 2.267 1.341 -1.158 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.555 2.795 -3.065 1.00 0.00 C ATOM 334 CH2 TRP A 21 2.640 2.575 -1.688 1.00 0.00 C ATOM 0 H TRP A 21 0.339 -1.150 -7.774 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.364 -2.652 -5.490 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.795 -1.499 -5.867 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.994 0.055 -5.978 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.604 -2.553 -3.125 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.333 -1.428 -0.917 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.034 1.964 -4.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.333 1.164 -0.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.846 3.751 -3.475 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.994 3.359 -1.036 1.00 0.00 H new ATOM 345 N LEU A 22 -1.753 0.343 -5.665 1.00 0.00 N ATOM 346 CA LEU A 22 -2.777 1.231 -5.093 1.00 0.00 C ATOM 347 C LEU A 22 -4.127 0.500 -4.989 1.00 0.00 C ATOM 348 O LEU A 22 -4.843 0.649 -4.012 1.00 0.00 O ATOM 349 CB LEU A 22 -2.895 2.510 -5.961 1.00 0.00 C ATOM 350 CG LEU A 22 -2.289 3.735 -5.246 1.00 0.00 C ATOM 351 CD1 LEU A 22 -3.073 4.046 -3.966 1.00 0.00 C ATOM 352 CD2 LEU A 22 -0.814 3.480 -4.895 1.00 0.00 C ATOM 0 H LEU A 22 -1.306 0.707 -6.506 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.482 1.521 -4.085 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.386 2.354 -6.912 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.944 2.702 -6.188 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.351 4.588 -5.922 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.634 4.913 -3.472 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.112 4.260 -4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.032 3.187 -3.296 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.403 4.355 -4.391 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.741 2.615 -4.236 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.250 3.289 -5.808 1.00 0.00 H new ATOM 364 N ARG A 23 -4.431 -0.332 -5.967 1.00 0.00 N ATOM 365 CA ARG A 23 -5.680 -1.157 -5.942 1.00 0.00 C ATOM 366 C ARG A 23 -5.607 -2.095 -4.713 1.00 0.00 C ATOM 367 O ARG A 23 -6.538 -2.170 -3.928 1.00 0.00 O ATOM 368 CB ARG A 23 -5.723 -1.987 -7.229 1.00 0.00 C ATOM 369 CG ARG A 23 -7.070 -1.811 -7.934 1.00 0.00 C ATOM 370 CD ARG A 23 -6.899 -2.061 -9.438 1.00 0.00 C ATOM 371 NE ARG A 23 -6.754 -0.752 -10.152 1.00 0.00 N ATOM 372 CZ ARG A 23 -5.624 -0.087 -10.100 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.405 0.750 -9.114 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.722 -0.263 -11.031 1.00 0.00 N ATOM 0 H ARG A 23 -3.851 -0.472 -6.794 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.572 -0.534 -5.876 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.915 -1.681 -7.894 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.562 -3.040 -6.996 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.802 -2.505 -7.520 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.453 -0.805 -7.763 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.022 -2.683 -9.616 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.760 -2.605 -9.827 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.539 -0.375 -10.682 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.112 0.882 -8.391 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.528 1.269 -9.071 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.898 -0.916 -11.795 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.843 0.253 -10.993 1.00 0.00 H new ATOM 388 N LYS A 24 -4.473 -2.771 -4.539 1.00 0.00 N ATOM 389 CA LYS A 24 -4.260 -3.684 -3.361 1.00 0.00 C ATOM 390 C LYS A 24 -4.185 -2.864 -2.047 1.00 0.00 C ATOM 391 O LYS A 24 -4.575 -3.354 -1.009 1.00 0.00 O ATOM 392 CB LYS A 24 -2.947 -4.464 -3.556 1.00 0.00 C ATOM 393 CG LYS A 24 -2.882 -5.653 -2.581 1.00 0.00 C ATOM 394 CD LYS A 24 -1.630 -5.540 -1.698 1.00 0.00 C ATOM 395 CE LYS A 24 -0.459 -6.284 -2.349 1.00 0.00 C ATOM 396 NZ LYS A 24 0.699 -6.334 -1.406 1.00 0.00 N ATOM 0 H LYS A 24 -3.680 -2.721 -5.179 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.098 -4.378 -3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.878 -4.823 -4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.096 -3.803 -3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.776 -5.672 -1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.861 -6.590 -3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.370 -4.491 -1.554 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.832 -5.956 -0.711 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.764 -7.295 -2.618 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.166 -5.783 -3.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.184 -7.249 -1.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.363 -5.566 -1.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.357 -6.221 -0.430 1.00 0.00 H new ATOM 410 N LYS A 25 -3.693 -1.624 -2.098 1.00 0.00 N ATOM 411 CA LYS A 25 -3.591 -0.748 -0.869 1.00 0.00 C ATOM 412 C LYS A 25 -4.973 -0.592 -0.211 1.00 0.00 C ATOM 413 O LYS A 25 -5.082 -0.634 1.005 1.00 0.00 O ATOM 414 CB LYS A 25 -3.039 0.636 -1.255 1.00 0.00 C ATOM 415 CG LYS A 25 -1.501 0.615 -1.238 1.00 0.00 C ATOM 416 CD LYS A 25 -0.978 1.383 -0.011 1.00 0.00 C ATOM 417 CE LYS A 25 -0.292 0.420 0.976 1.00 0.00 C ATOM 418 NZ LYS A 25 -1.299 -0.470 1.637 1.00 0.00 N ATOM 0 H LYS A 25 -3.356 -1.184 -2.954 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.912 -1.219 -0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.396 0.915 -2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.408 1.390 -0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.143 -0.414 -1.213 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.113 1.065 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.273 2.151 -0.329 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.803 1.894 0.485 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.444 -0.186 0.448 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.248 0.990 1.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.073 -0.559 2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.249 -0.060 1.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.276 -1.410 1.193 1.00 0.00 H new ATOM 432 N LEU A 26 -6.030 -0.454 -1.007 1.00 0.00 N ATOM 433 CA LEU A 26 -7.421 -0.344 -0.444 1.00 0.00 C ATOM 434 C LEU A 26 -7.780 -1.667 0.271 1.00 0.00 C ATOM 435 O LEU A 26 -8.377 -1.655 1.332 1.00 0.00 O ATOM 436 CB LEU A 26 -8.421 -0.080 -1.582 1.00 0.00 C ATOM 437 CG LEU A 26 -9.713 0.529 -1.016 1.00 0.00 C ATOM 438 CD1 LEU A 26 -9.577 2.054 -0.941 1.00 0.00 C ATOM 439 CD2 LEU A 26 -10.891 0.167 -1.927 1.00 0.00 C ATOM 0 H LEU A 26 -5.979 -0.414 -2.025 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.467 0.481 0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.981 0.597 -2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.646 -1.011 -2.103 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.889 0.133 -0.016 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.495 2.482 -0.539 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.741 2.313 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.398 2.453 -1.939 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.808 0.599 -1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.712 0.561 -2.927 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.992 -0.917 -1.977 1.00 0.00 H new ATOM 451 N GLN A 27 -7.386 -2.800 -0.301 1.00 0.00 N ATOM 452 CA GLN A 27 -7.658 -4.142 0.329 1.00 0.00 C ATOM 453 C GLN A 27 -6.756 -4.343 1.569 1.00 0.00 C ATOM 454 O GLN A 27 -7.173 -4.967 2.532 1.00 0.00 O ATOM 455 CB GLN A 27 -7.372 -5.258 -0.690 1.00 0.00 C ATOM 456 CG GLN A 27 -8.418 -5.225 -1.814 1.00 0.00 C ATOM 457 CD GLN A 27 -7.810 -5.793 -3.102 1.00 0.00 C ATOM 458 OE1 GLN A 27 -7.714 -6.992 -3.264 1.00 0.00 O ATOM 459 NE2 GLN A 27 -7.392 -4.979 -4.033 1.00 0.00 N ATOM 0 H GLN A 27 -6.883 -2.845 -1.187 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.703 -4.180 0.636 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.373 -5.133 -1.108 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.390 -6.228 -0.194 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.294 -5.807 -1.526 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.756 -4.202 -1.980 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.471 -3.971 -3.902 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.987 -5.351 -4.892 1.00 0.00 H new ATOM 468 N ASP A 28 -5.529 -3.815 1.551 1.00 0.00 N ATOM 469 CA ASP A 28 -4.580 -3.953 2.719 1.00 0.00 C ATOM 470 C ASP A 28 -5.226 -3.410 4.010 1.00 0.00 C ATOM 471 O ASP A 28 -5.062 -3.992 5.067 1.00 0.00 O ATOM 472 CB ASP A 28 -3.279 -3.164 2.445 1.00 0.00 C ATOM 473 CG ASP A 28 -2.382 -3.894 1.428 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.100 -5.067 1.627 1.00 0.00 O ATOM 475 OD2 ASP A 28 -1.968 -3.253 0.477 1.00 0.00 O ATOM 0 H ASP A 28 -5.149 -3.290 0.763 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.352 -5.012 2.844 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.526 -2.172 2.068 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.734 -3.023 3.378 1.00 0.00 H new ATOM 480 N VAL A 29 -5.963 -2.309 3.924 1.00 0.00 N ATOM 481 CA VAL A 29 -6.640 -1.727 5.144 1.00 0.00 C ATOM 482 C VAL A 29 -8.167 -1.992 5.138 1.00 0.00 C ATOM 483 O VAL A 29 -8.806 -1.780 6.150 1.00 0.00 O ATOM 484 CB VAL A 29 -6.361 -0.225 5.258 1.00 0.00 C ATOM 485 CG1 VAL A 29 -4.867 -0.004 5.517 1.00 0.00 C ATOM 486 CG2 VAL A 29 -6.782 0.506 3.975 1.00 0.00 C ATOM 0 H VAL A 29 -6.123 -1.791 3.060 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.220 -2.229 6.015 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.942 0.178 6.088 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.666 1.064 5.598 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.582 -0.499 6.445 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.289 -0.420 4.692 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.575 1.571 4.078 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.222 0.108 3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -7.849 0.359 3.806 1.00 0.00 H new ATOM 496 N HIS A 30 -8.730 -2.514 4.032 1.00 0.00 N ATOM 497 CA HIS A 30 -10.203 -2.889 3.934 1.00 0.00 C ATOM 498 C HIS A 30 -11.135 -1.836 4.605 1.00 0.00 C ATOM 499 O HIS A 30 -11.467 -0.841 3.982 1.00 0.00 O ATOM 500 CB HIS A 30 -10.441 -4.344 4.497 1.00 0.00 C ATOM 501 CG HIS A 30 -9.491 -4.671 5.643 1.00 0.00 C ATOM 502 ND1 HIS A 30 -8.124 -4.810 5.442 1.00 0.00 N ATOM 503 CD2 HIS A 30 -9.673 -4.736 7.002 1.00 0.00 C ATOM 504 CE1 HIS A 30 -7.542 -4.910 6.645 1.00 0.00 C ATOM 505 NE2 HIS A 30 -8.441 -4.884 7.633 1.00 0.00 N ATOM 0 H HIS A 30 -8.206 -2.696 3.176 1.00 0.00 H new ATOM 0 HA HIS A 30 -10.473 -2.889 2.878 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -11.471 -4.436 4.841 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -10.307 -5.070 3.695 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.648 -4.832 4.540 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.627 -4.681 7.505 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.477 -5.001 6.797 1.00 0.00 H new ATOM 513 N ASN A 31 -11.552 -2.038 5.853 1.00 0.00 N ATOM 514 CA ASN A 31 -12.456 -1.052 6.552 1.00 0.00 C ATOM 515 C ASN A 31 -11.855 -0.727 7.943 1.00 0.00 C ATOM 516 O ASN A 31 -12.521 -0.811 8.965 1.00 0.00 O ATOM 517 CB ASN A 31 -13.878 -1.654 6.707 1.00 0.00 C ATOM 518 CG ASN A 31 -14.307 -2.408 5.435 1.00 0.00 C ATOM 519 OD1 ASN A 31 -14.446 -1.765 4.306 1.00 0.00 O flip ATOM 520 ND2 ASN A 31 -14.513 -3.603 5.472 1.00 0.00 N flip ATOM 0 H ASN A 31 -11.299 -2.851 6.415 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.534 -0.137 5.964 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -13.897 -2.333 7.559 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -14.592 -0.858 6.919 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -14.407 -4.112 6.350 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -14.793 -4.099 4.626 1.00 0.00 H new ATOM 527 N PHE A 32 -10.582 -0.368 7.972 1.00 0.00 N ATOM 528 CA PHE A 32 -9.881 -0.040 9.267 1.00 0.00 C ATOM 529 C PHE A 32 -10.270 1.385 9.762 1.00 0.00 C ATOM 530 O PHE A 32 -11.345 1.862 9.442 1.00 0.00 O ATOM 531 CB PHE A 32 -8.343 -0.205 9.048 1.00 0.00 C ATOM 532 CG PHE A 32 -7.687 1.008 8.366 1.00 0.00 C ATOM 533 CD1 PHE A 32 -8.349 1.741 7.358 1.00 0.00 C ATOM 534 CD2 PHE A 32 -6.398 1.389 8.757 1.00 0.00 C ATOM 535 CE1 PHE A 32 -7.720 2.837 6.761 1.00 0.00 C ATOM 536 CE2 PHE A 32 -5.774 2.488 8.156 1.00 0.00 C ATOM 537 CZ PHE A 32 -6.435 3.211 7.159 1.00 0.00 C ATOM 0 H PHE A 32 -9.994 -0.288 7.142 1.00 0.00 H new ATOM 0 HA PHE A 32 -10.194 -0.725 10.055 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -7.863 -0.374 10.012 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -8.163 -1.093 8.443 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -9.343 1.455 7.048 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -5.883 0.832 9.526 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -8.229 3.396 5.990 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.780 2.778 8.463 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.952 4.059 6.696 1.00 0.00 H new ATOM 547 N VAL A 33 -9.407 2.058 10.540 1.00 0.00 N ATOM 548 CA VAL A 33 -9.714 3.451 11.045 1.00 0.00 C ATOM 549 C VAL A 33 -9.850 4.407 9.824 1.00 0.00 C ATOM 550 O VAL A 33 -8.893 4.999 9.351 1.00 0.00 O ATOM 551 CB VAL A 33 -8.614 3.918 12.044 1.00 0.00 C ATOM 552 CG1 VAL A 33 -7.220 3.940 11.389 1.00 0.00 C ATOM 553 CG2 VAL A 33 -8.949 5.321 12.573 1.00 0.00 C ATOM 0 H VAL A 33 -8.504 1.690 10.840 1.00 0.00 H new ATOM 0 HA VAL A 33 -10.657 3.459 11.592 1.00 0.00 H new ATOM 0 HB VAL A 33 -8.592 3.203 12.867 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.481 4.271 12.118 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -6.965 2.938 11.043 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.227 4.626 10.542 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.175 5.641 13.271 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.998 6.022 11.740 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -9.911 5.297 13.084 1.00 0.00 H new ATOM 563 N ALA A 34 -11.063 4.498 9.309 1.00 0.00 N ATOM 564 CA ALA A 34 -11.390 5.334 8.098 1.00 0.00 C ATOM 565 C ALA A 34 -12.841 5.019 7.682 1.00 0.00 C ATOM 566 O ALA A 34 -13.641 5.916 7.477 1.00 0.00 O ATOM 567 CB ALA A 34 -10.457 4.974 6.925 1.00 0.00 C ATOM 0 H ALA A 34 -11.869 4.007 9.695 1.00 0.00 H new ATOM 0 HA ALA A 34 -11.264 6.389 8.340 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.708 5.587 6.059 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -9.422 5.159 7.213 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -10.581 3.921 6.672 1.00 0.00 H new ATOM 573 N LEU A 35 -13.169 3.735 7.575 1.00 0.00 N ATOM 574 CA LEU A 35 -14.552 3.306 7.194 1.00 0.00 C ATOM 575 C LEU A 35 -15.419 3.147 8.460 1.00 0.00 C ATOM 576 O LEU A 35 -14.989 2.465 9.387 1.00 0.00 O ATOM 577 CB LEU A 35 -14.480 1.967 6.439 1.00 0.00 C ATOM 578 CG LEU A 35 -15.605 1.910 5.390 1.00 0.00 C ATOM 579 CD1 LEU A 35 -15.008 1.768 3.987 1.00 0.00 C ATOM 580 CD2 LEU A 35 -16.524 0.718 5.682 1.00 0.00 C ATOM 581 OXT LEU A 35 -16.500 3.710 8.482 1.00 0.00 O ATOM 0 H LEU A 35 -12.520 2.966 7.740 1.00 0.00 H new ATOM 0 HA LEU A 35 -15.002 4.062 6.550 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -13.510 1.862 5.954 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -14.578 1.137 7.139 1.00 0.00 H new ATOM 0 HG LEU A 35 -16.183 2.833 5.439 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -15.812 1.729 3.252 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -14.366 2.623 3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -14.421 0.851 3.932 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -17.319 0.681 4.937 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -15.946 -0.205 5.642 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -16.961 0.830 6.674 1.00 0.00 H new TER 593 LEU A 35