USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=9 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 Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 MET CE :methyl -174:sc= -0.0862 (180deg=-0.138) USER MOD Single : A 7 HIS : no HE2:sc= 0.355 K(o=0.36,f=-1.2) USER MOD Single : A 8 ASN : amide:sc= -1.38 X(o=-1.4,f=-1.1) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= -0.0364 (180deg=-0.349) USER MOD Single : A 12 HIS : no HD1:sc= -0.0265 X(o=-0.026,f=-0.33) USER MOD Single : A 14 ASN :FLIP amide:sc= -2.8! C(o=-4.7!,f=-2.8!) USER MOD Single : A 15 SER OG : rot 47:sc= 0.00284 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= 0.356 (180deg=0.00873) USER MOD Single : A 25 LYS NZ :NH3+ -152:sc= -0.109 (180deg=-1.48!) USER MOD Single : A 27 GLN : amide:sc= -0.453 K(o=-0.45,f=-3.6!) USER MOD Single : A 30 HIS : no HE2:sc= 0.529 K(o=0.53,f=-2!) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.207 F(o=-0.84,f=-0.21) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.221 1.217 13.345 1.00 0.00 C HETATM 2 O ACE A 1 6.122 1.897 13.803 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.758 1.586 13.606 1.00 0.00 C HETATM 0 H1 ACE A 1 3.254 1.769 12.657 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.263 0.766 14.127 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.714 2.486 14.220 1.00 0.00 H new ATOM 7 N GLU A 2 5.455 0.139 12.613 1.00 0.00 N ATOM 8 CA GLU A 2 6.864 -0.309 12.301 1.00 0.00 C ATOM 9 C GLU A 2 7.583 0.732 11.416 1.00 0.00 C ATOM 10 O GLU A 2 8.725 1.058 11.672 1.00 0.00 O ATOM 11 CB GLU A 2 6.832 -1.666 11.568 1.00 0.00 C ATOM 12 CG GLU A 2 7.936 -2.590 12.116 1.00 0.00 C ATOM 13 CD GLU A 2 9.250 -2.367 11.351 1.00 0.00 C ATOM 14 OE1 GLU A 2 10.024 -1.527 11.771 1.00 0.00 O ATOM 15 OE2 GLU A 2 9.463 -3.048 10.365 1.00 0.00 O ATOM 0 H GLU A 2 4.725 -0.452 12.216 1.00 0.00 H new ATOM 0 HA GLU A 2 7.408 -0.411 13.240 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.857 -2.135 11.698 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.973 -1.513 10.498 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.088 -2.395 13.178 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.626 -3.631 12.024 1.00 0.00 H new ATOM 22 N ILE A 3 6.913 1.238 10.378 1.00 0.00 N ATOM 23 CA ILE A 3 7.508 2.256 9.421 1.00 0.00 C ATOM 24 C ILE A 3 8.454 1.543 8.434 1.00 0.00 C ATOM 25 O ILE A 3 8.222 1.581 7.241 1.00 0.00 O ATOM 26 CB ILE A 3 8.255 3.405 10.161 1.00 0.00 C ATOM 27 CG1 ILE A 3 7.351 4.046 11.245 1.00 0.00 C ATOM 28 CG2 ILE A 3 8.687 4.483 9.155 1.00 0.00 C ATOM 29 CD1 ILE A 3 6.018 4.528 10.647 1.00 0.00 C ATOM 0 H ILE A 3 5.953 0.977 10.153 1.00 0.00 H new ATOM 0 HA ILE A 3 6.686 2.719 8.876 1.00 0.00 H new ATOM 0 HB ILE A 3 9.134 2.980 10.645 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.157 3.321 12.035 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.871 4.886 11.705 1.00 0.00 H new ATOM 0 HG21 ILE A 3 9.209 5.283 9.680 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.352 4.042 8.413 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.807 4.890 8.657 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.407 4.973 11.432 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.214 5.272 9.875 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.488 3.682 10.210 1.00 0.00 H new ATOM 41 N GLN A 4 9.501 0.885 8.921 1.00 0.00 N ATOM 42 CA GLN A 4 10.459 0.150 8.013 1.00 0.00 C ATOM 43 C GLN A 4 9.708 -0.943 7.221 1.00 0.00 C ATOM 44 O GLN A 4 9.963 -1.131 6.043 1.00 0.00 O ATOM 45 CB GLN A 4 11.582 -0.497 8.842 1.00 0.00 C ATOM 46 CG GLN A 4 12.482 0.591 9.458 1.00 0.00 C ATOM 47 CD GLN A 4 12.461 0.479 10.990 1.00 0.00 C ATOM 48 OE1 GLN A 4 13.174 -0.321 11.559 1.00 0.00 O ATOM 49 NE2 GLN A 4 11.672 1.254 11.686 1.00 0.00 N ATOM 0 H GLN A 4 9.730 0.828 9.913 1.00 0.00 H new ATOM 0 HA GLN A 4 10.894 0.865 7.314 1.00 0.00 H new ATOM 0 HB2 GLN A 4 11.152 -1.114 9.631 1.00 0.00 H new ATOM 0 HB3 GLN A 4 12.177 -1.157 8.210 1.00 0.00 H new ATOM 0 HG2 GLN A 4 13.502 0.483 9.090 1.00 0.00 H new ATOM 0 HG3 GLN A 4 12.136 1.578 9.152 1.00 0.00 H new ATOM 0 HE21 GLN A 4 11.071 1.928 11.212 1.00 0.00 H new ATOM 0 HE22 GLN A 4 11.657 1.185 12.704 1.00 0.00 H new ATOM 58 N LEU A 5 8.772 -1.643 7.859 1.00 0.00 N ATOM 59 CA LEU A 5 7.975 -2.713 7.157 1.00 0.00 C ATOM 60 C LEU A 5 7.151 -2.076 6.025 1.00 0.00 C ATOM 61 O LEU A 5 7.166 -2.551 4.903 1.00 0.00 O ATOM 62 CB LEU A 5 7.026 -3.414 8.158 1.00 0.00 C ATOM 63 CG LEU A 5 7.029 -4.945 7.955 1.00 0.00 C ATOM 64 CD1 LEU A 5 6.445 -5.301 6.580 1.00 0.00 C ATOM 65 CD2 LEU A 5 8.459 -5.500 8.069 1.00 0.00 C ATOM 0 H LEU A 5 8.531 -1.512 8.841 1.00 0.00 H new ATOM 0 HA LEU A 5 8.659 -3.453 6.742 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.332 -3.179 9.178 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.014 -3.030 8.033 1.00 0.00 H new ATOM 0 HG LEU A 5 6.412 -5.395 8.733 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.453 -6.383 6.450 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.420 -4.935 6.514 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.046 -4.837 5.798 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.443 -6.580 7.923 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.089 -5.041 7.308 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.860 -5.273 9.057 1.00 0.00 H new ATOM 77 N MET A 6 6.452 -0.991 6.320 1.00 0.00 N ATOM 78 CA MET A 6 5.629 -0.279 5.276 1.00 0.00 C ATOM 79 C MET A 6 6.548 0.333 4.195 1.00 0.00 C ATOM 80 O MET A 6 6.180 0.379 3.034 1.00 0.00 O ATOM 81 CB MET A 6 4.807 0.841 5.938 1.00 0.00 C ATOM 82 CG MET A 6 3.707 0.232 6.819 1.00 0.00 C ATOM 83 SD MET A 6 3.575 1.178 8.358 1.00 0.00 S ATOM 84 CE MET A 6 3.725 -0.213 9.507 1.00 0.00 C ATOM 0 H MET A 6 6.418 -0.567 7.247 1.00 0.00 H new ATOM 0 HA MET A 6 4.958 -1.000 4.808 1.00 0.00 H new ATOM 0 HB2 MET A 6 5.458 1.474 6.540 1.00 0.00 H new ATOM 0 HB3 MET A 6 4.362 1.478 5.173 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.754 0.243 6.290 1.00 0.00 H new ATOM 0 HG3 MET A 6 3.937 -0.810 7.039 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.562 0.138 10.526 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.981 -0.970 9.260 1.00 0.00 H new ATOM 0 HE3 MET A 6 4.723 -0.645 9.427 1.00 0.00 H new ATOM 94 N HIS A 7 7.735 0.796 4.573 1.00 0.00 N ATOM 95 CA HIS A 7 8.693 1.407 3.585 1.00 0.00 C ATOM 96 C HIS A 7 9.162 0.352 2.566 1.00 0.00 C ATOM 97 O HIS A 7 9.076 0.584 1.374 1.00 0.00 O ATOM 98 CB HIS A 7 9.907 1.990 4.332 1.00 0.00 C ATOM 99 CG HIS A 7 9.646 3.435 4.677 1.00 0.00 C ATOM 100 ND1 HIS A 7 8.613 3.823 5.519 1.00 0.00 N ATOM 101 CD2 HIS A 7 10.269 4.593 4.292 1.00 0.00 C ATOM 102 CE1 HIS A 7 8.647 5.164 5.609 1.00 0.00 C ATOM 103 NE2 HIS A 7 9.638 5.685 4.882 1.00 0.00 N ATOM 0 H HIS A 7 8.077 0.773 5.534 1.00 0.00 H new ATOM 0 HA HIS A 7 8.181 2.205 3.048 1.00 0.00 H new ATOM 0 HB2 HIS A 7 10.096 1.418 5.240 1.00 0.00 H new ATOM 0 HB3 HIS A 7 10.800 1.910 3.713 1.00 0.00 H new ATOM 0 HD1 HIS A 7 7.949 3.204 5.984 1.00 0.00 H new ATOM 0 HD2 HIS A 7 11.121 4.650 3.631 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.956 5.749 6.198 1.00 0.00 H new ATOM 111 N ASN A 8 9.642 -0.804 3.020 1.00 0.00 N ATOM 112 CA ASN A 8 10.099 -1.873 2.056 1.00 0.00 C ATOM 113 C ASN A 8 8.887 -2.498 1.316 1.00 0.00 C ATOM 114 O ASN A 8 9.030 -2.958 0.193 1.00 0.00 O ATOM 115 CB ASN A 8 10.934 -2.954 2.792 1.00 0.00 C ATOM 116 CG ASN A 8 10.046 -3.985 3.516 1.00 0.00 C ATOM 117 OD1 ASN A 8 9.507 -4.882 2.900 1.00 0.00 O ATOM 118 ND2 ASN A 8 9.889 -3.907 4.804 1.00 0.00 N ATOM 0 H ASN A 8 9.734 -1.045 4.007 1.00 0.00 H new ATOM 0 HA ASN A 8 10.742 -1.411 1.307 1.00 0.00 H new ATOM 0 HB2 ASN A 8 11.573 -3.468 2.074 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.592 -2.472 3.516 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.316 -4.597 5.291 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.339 -3.156 5.328 1.00 0.00 H new ATOM 125 N LEU A 9 7.699 -2.488 1.920 1.00 0.00 N ATOM 126 CA LEU A 9 6.486 -3.042 1.248 1.00 0.00 C ATOM 127 C LEU A 9 6.034 -2.003 0.223 1.00 0.00 C ATOM 128 O LEU A 9 5.523 -0.948 0.571 1.00 0.00 O ATOM 129 CB LEU A 9 5.371 -3.310 2.284 1.00 0.00 C ATOM 130 CG LEU A 9 4.435 -4.450 1.825 1.00 0.00 C ATOM 131 CD1 LEU A 9 3.725 -4.078 0.516 1.00 0.00 C ATOM 132 CD2 LEU A 9 5.229 -5.750 1.632 1.00 0.00 C ATOM 0 H LEU A 9 7.534 -2.114 2.855 1.00 0.00 H new ATOM 0 HA LEU A 9 6.708 -3.992 0.761 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.819 -3.569 3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.790 -2.401 2.439 1.00 0.00 H new ATOM 0 HG LEU A 9 3.684 -4.602 2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.071 -4.895 0.212 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.132 -3.176 0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.467 -3.898 -0.262 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.555 -6.543 1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.999 -5.597 0.876 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.697 -6.034 2.574 1.00 0.00 H new ATOM 144 N GLY A 10 6.270 -2.284 -1.033 1.00 0.00 N ATOM 145 CA GLY A 10 5.919 -1.318 -2.113 1.00 0.00 C ATOM 146 C GLY A 10 7.081 -0.326 -2.316 1.00 0.00 C ATOM 147 O GLY A 10 6.855 0.852 -2.537 1.00 0.00 O ATOM 0 H GLY A 10 6.696 -3.152 -1.358 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.717 -1.852 -3.041 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.009 -0.779 -1.851 1.00 0.00 H new ATOM 151 N LYS A 11 8.323 -0.798 -2.244 1.00 0.00 N ATOM 152 CA LYS A 11 9.517 0.103 -2.432 1.00 0.00 C ATOM 153 C LYS A 11 10.181 -0.144 -3.816 1.00 0.00 C ATOM 154 O LYS A 11 11.357 0.140 -4.006 1.00 0.00 O ATOM 155 CB LYS A 11 10.526 -0.183 -1.307 1.00 0.00 C ATOM 156 CG LYS A 11 11.222 1.119 -0.893 1.00 0.00 C ATOM 157 CD LYS A 11 12.358 0.818 0.097 1.00 0.00 C ATOM 158 CE LYS A 11 13.576 0.238 -0.645 1.00 0.00 C ATOM 159 NZ LYS A 11 14.222 1.292 -1.492 1.00 0.00 N ATOM 0 H LYS A 11 8.554 -1.775 -2.062 1.00 0.00 H new ATOM 0 HA LYS A 11 9.196 1.144 -2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.015 -0.622 -0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.265 -0.910 -1.644 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.620 1.624 -1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.501 1.797 -0.436 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.644 1.730 0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.013 0.111 0.852 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.296 -0.152 0.074 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.265 -0.599 -1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.199 1.011 -1.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.687 1.403 -2.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.229 2.195 -0.977 1.00 0.00 H new ATOM 173 N HIS A 12 9.434 -0.664 -4.777 1.00 0.00 N ATOM 174 CA HIS A 12 9.986 -0.942 -6.151 1.00 0.00 C ATOM 175 C HIS A 12 8.817 -0.907 -7.148 1.00 0.00 C ATOM 176 O HIS A 12 8.474 -1.891 -7.785 1.00 0.00 O ATOM 177 CB HIS A 12 10.719 -2.312 -6.174 1.00 0.00 C ATOM 178 CG HIS A 12 9.946 -3.354 -5.388 1.00 0.00 C ATOM 179 ND1 HIS A 12 10.096 -3.506 -4.016 1.00 0.00 N ATOM 180 CD2 HIS A 12 9.000 -4.275 -5.765 1.00 0.00 C ATOM 181 CE1 HIS A 12 9.258 -4.483 -3.624 1.00 0.00 C ATOM 182 NE2 HIS A 12 8.568 -4.985 -4.650 1.00 0.00 N ATOM 0 H HIS A 12 8.451 -0.910 -4.662 1.00 0.00 H new ATOM 0 HA HIS A 12 10.720 -0.186 -6.429 1.00 0.00 H new ATOM 0 HB2 HIS A 12 10.842 -2.646 -7.204 1.00 0.00 H new ATOM 0 HB3 HIS A 12 11.718 -2.201 -5.753 1.00 0.00 H new ATOM 0 HD2 HIS A 12 8.645 -4.425 -6.774 1.00 0.00 H new ATOM 0 HE1 HIS A 12 9.156 -4.820 -2.603 1.00 0.00 H new ATOM 0 HE2 HIS A 12 7.872 -5.730 -4.622 1.00 0.00 H new ATOM 190 N LEU A 13 8.181 0.242 -7.231 1.00 0.00 N ATOM 191 CA LEU A 13 6.980 0.425 -8.118 1.00 0.00 C ATOM 192 C LEU A 13 7.172 1.648 -8.975 1.00 0.00 C ATOM 193 O LEU A 13 7.211 1.562 -10.190 1.00 0.00 O ATOM 194 CB LEU A 13 5.697 0.587 -7.301 1.00 0.00 C ATOM 195 CG LEU A 13 5.909 0.156 -5.882 1.00 0.00 C ATOM 196 CD1 LEU A 13 4.827 0.750 -5.008 1.00 0.00 C ATOM 197 CD2 LEU A 13 5.915 -1.377 -5.796 1.00 0.00 C ATOM 0 H LEU A 13 8.449 1.077 -6.711 1.00 0.00 H new ATOM 0 HA LEU A 13 6.882 -0.466 -8.738 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.375 1.628 -7.325 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.898 -0.004 -7.749 1.00 0.00 H new ATOM 0 HG LEU A 13 6.875 0.516 -5.527 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.981 0.437 -3.975 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.868 1.838 -5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.852 0.404 -5.351 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.070 -1.683 -4.761 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.960 -1.765 -6.150 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.720 -1.773 -6.415 1.00 0.00 H new ATOM 209 N ASN A 14 7.368 2.776 -8.313 1.00 0.00 N ATOM 210 CA ASN A 14 7.674 4.084 -8.975 1.00 0.00 C ATOM 211 C ASN A 14 6.459 4.630 -9.758 1.00 0.00 C ATOM 212 O ASN A 14 6.055 5.757 -9.520 1.00 0.00 O ATOM 213 CB ASN A 14 8.964 3.992 -9.878 1.00 0.00 C ATOM 214 CG ASN A 14 9.758 2.653 -9.692 1.00 0.00 C ATOM 215 OD1 ASN A 14 9.951 2.134 -8.488 1.00 0.00 O flip ATOM 216 ND2 ASN A 14 10.202 2.076 -10.660 1.00 0.00 N flip ATOM 0 H ASN A 14 7.324 2.836 -7.296 1.00 0.00 H new ATOM 0 HA ASN A 14 7.889 4.802 -8.184 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.674 4.092 -10.924 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.621 4.831 -9.647 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.062 2.463 -11.593 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.716 1.203 -10.542 1.00 0.00 H new ATOM 223 N SER A 15 5.872 3.872 -10.680 1.00 0.00 N ATOM 224 CA SER A 15 4.692 4.402 -11.449 1.00 0.00 C ATOM 225 C SER A 15 3.760 3.294 -11.976 1.00 0.00 C ATOM 226 O SER A 15 2.555 3.482 -11.977 1.00 0.00 O ATOM 227 CB SER A 15 5.198 5.216 -12.630 1.00 0.00 C ATOM 228 OG SER A 15 4.964 6.598 -12.388 1.00 0.00 O ATOM 0 H SER A 15 6.160 2.924 -10.924 1.00 0.00 H new ATOM 0 HA SER A 15 4.110 5.012 -10.758 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.263 5.037 -12.779 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.691 4.905 -13.544 1.00 0.00 H new ATOM 0 HG SER A 15 5.250 6.824 -11.478 1.00 0.00 H new ATOM 234 N MET A 16 4.281 2.170 -12.440 1.00 0.00 N ATOM 235 CA MET A 16 3.374 1.087 -12.968 1.00 0.00 C ATOM 236 C MET A 16 3.251 -0.088 -11.971 1.00 0.00 C ATOM 237 O MET A 16 2.348 -0.898 -12.114 1.00 0.00 O ATOM 238 CB MET A 16 3.852 0.586 -14.349 1.00 0.00 C ATOM 239 CG MET A 16 5.339 0.194 -14.314 1.00 0.00 C ATOM 240 SD MET A 16 5.678 -1.011 -15.625 1.00 0.00 S ATOM 241 CE MET A 16 6.888 -0.025 -16.542 1.00 0.00 C ATOM 0 H MET A 16 5.278 1.959 -12.475 1.00 0.00 H new ATOM 0 HA MET A 16 2.383 1.524 -13.089 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.254 -0.273 -14.654 1.00 0.00 H new ATOM 0 HB3 MET A 16 3.696 1.365 -15.095 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.962 1.078 -14.448 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.592 -0.230 -13.342 1.00 0.00 H new ATOM 0 HE1 MET A 16 7.235 -0.589 -17.408 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.423 0.903 -16.876 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.735 0.205 -15.895 1.00 0.00 H new ATOM 251 N GLU A 17 4.063 -0.153 -10.921 1.00 0.00 N ATOM 252 CA GLU A 17 3.844 -1.229 -9.891 1.00 0.00 C ATOM 253 C GLU A 17 3.044 -0.549 -8.738 1.00 0.00 C ATOM 254 O GLU A 17 2.327 -1.201 -8.011 1.00 0.00 O ATOM 255 CB GLU A 17 5.166 -1.879 -9.383 1.00 0.00 C ATOM 256 CG GLU A 17 6.353 -1.626 -10.345 1.00 0.00 C ATOM 257 CD GLU A 17 6.344 -2.642 -11.496 1.00 0.00 C ATOM 258 OE1 GLU A 17 5.530 -2.491 -12.394 1.00 0.00 O ATOM 259 OE2 GLU A 17 7.150 -3.555 -11.456 1.00 0.00 O ATOM 0 H GLU A 17 4.845 0.477 -10.741 1.00 0.00 H new ATOM 0 HA GLU A 17 3.296 -2.065 -10.325 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.409 -1.481 -8.398 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.019 -2.953 -9.266 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.293 -0.614 -10.746 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.293 -1.697 -9.798 1.00 0.00 H new ATOM 266 N ARG A 18 3.152 0.793 -8.624 1.00 0.00 N ATOM 267 CA ARG A 18 2.416 1.610 -7.603 1.00 0.00 C ATOM 268 C ARG A 18 0.945 1.663 -7.930 1.00 0.00 C ATOM 269 O ARG A 18 0.113 1.698 -7.065 1.00 0.00 O ATOM 270 CB ARG A 18 2.941 3.057 -7.639 1.00 0.00 C ATOM 271 CG ARG A 18 2.856 3.721 -9.013 1.00 0.00 C ATOM 272 CD ARG A 18 1.690 4.722 -9.044 1.00 0.00 C ATOM 273 NE ARG A 18 1.927 5.729 -10.123 1.00 0.00 N ATOM 274 CZ ARG A 18 2.244 6.963 -9.821 1.00 0.00 C ATOM 275 NH1 ARG A 18 3.465 7.253 -9.436 1.00 0.00 N ATOM 276 NH2 ARG A 18 1.338 7.906 -9.908 1.00 0.00 N ATOM 0 H ARG A 18 3.750 1.352 -9.233 1.00 0.00 H new ATOM 0 HA ARG A 18 2.569 1.153 -6.625 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.376 3.654 -6.924 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.980 3.063 -7.309 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.792 4.234 -9.236 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.716 2.963 -9.784 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.751 4.198 -9.221 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.599 5.221 -8.079 1.00 0.00 H new ATOM 0 HE ARG A 18 1.841 5.453 -11.101 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.168 6.517 -9.372 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.711 8.215 -9.201 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.391 7.677 -10.210 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.580 8.869 -9.674 1.00 0.00 H new ATOM 290 N VAL A 19 0.659 1.715 -9.190 1.00 0.00 N ATOM 291 CA VAL A 19 -0.729 1.805 -9.690 1.00 0.00 C ATOM 292 C VAL A 19 -1.514 0.539 -9.226 1.00 0.00 C ATOM 293 O VAL A 19 -2.605 0.647 -8.691 1.00 0.00 O ATOM 294 CB VAL A 19 -0.688 1.965 -11.243 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.402 1.086 -11.815 1.00 0.00 C ATOM 296 CG2 VAL A 19 -2.041 1.614 -11.881 1.00 0.00 C ATOM 0 H VAL A 19 1.364 1.698 -9.927 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.250 2.673 -9.286 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.475 3.009 -11.473 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.429 1.199 -12.899 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.364 1.380 -11.395 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.199 0.045 -11.564 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.976 1.736 -12.962 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.296 0.580 -11.648 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.812 2.276 -11.487 1.00 0.00 H new ATOM 306 N GLU A 20 -0.912 -0.640 -9.362 1.00 0.00 N ATOM 307 CA GLU A 20 -1.541 -1.919 -8.870 1.00 0.00 C ATOM 308 C GLU A 20 -1.363 -1.973 -7.347 1.00 0.00 C ATOM 309 O GLU A 20 -2.242 -2.423 -6.636 1.00 0.00 O ATOM 310 CB GLU A 20 -0.823 -3.123 -9.499 1.00 0.00 C ATOM 311 CG GLU A 20 -1.613 -3.633 -10.712 1.00 0.00 C ATOM 312 CD GLU A 20 -2.791 -4.498 -10.245 1.00 0.00 C ATOM 313 OE1 GLU A 20 -2.589 -5.686 -10.046 1.00 0.00 O ATOM 314 OE2 GLU A 20 -3.871 -3.956 -10.088 1.00 0.00 O ATOM 0 H GLU A 20 0.001 -0.763 -9.800 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.596 -1.950 -9.141 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.183 -2.837 -9.805 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.718 -3.919 -8.762 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.980 -2.790 -11.298 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.960 -4.214 -11.363 1.00 0.00 H new ATOM 321 N TRP A 21 -0.236 -1.466 -6.848 1.00 0.00 N ATOM 322 CA TRP A 21 0.031 -1.409 -5.380 1.00 0.00 C ATOM 323 C TRP A 21 -1.062 -0.604 -4.714 1.00 0.00 C ATOM 324 O TRP A 21 -1.511 -0.939 -3.643 1.00 0.00 O ATOM 325 CB TRP A 21 1.343 -0.653 -5.120 1.00 0.00 C ATOM 326 CG TRP A 21 1.713 -0.715 -3.668 1.00 0.00 C ATOM 327 CD1 TRP A 21 1.565 -1.801 -2.896 1.00 0.00 C ATOM 328 CD2 TRP A 21 2.252 0.328 -2.804 1.00 0.00 C ATOM 329 NE1 TRP A 21 2.037 -1.528 -1.634 1.00 0.00 N ATOM 330 CE2 TRP A 21 2.460 -0.224 -1.519 1.00 0.00 C ATOM 331 CE3 TRP A 21 2.594 1.674 -3.007 1.00 0.00 C ATOM 332 CZ2 TRP A 21 2.987 0.530 -0.474 1.00 0.00 C ATOM 333 CZ3 TRP A 21 3.119 2.437 -1.954 1.00 0.00 C ATOM 334 CH2 TRP A 21 3.317 1.866 -0.690 1.00 0.00 C ATOM 0 H TRP A 21 0.515 -1.085 -7.423 1.00 0.00 H new ATOM 0 HA TRP A 21 0.080 -2.427 -4.994 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.142 -1.084 -5.723 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.236 0.387 -5.429 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.142 -2.742 -3.215 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.070 -2.209 -0.875 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.452 2.124 -3.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 3.139 0.082 0.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 3.373 3.474 -2.119 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.724 2.460 0.115 1.00 0.00 H new ATOM 345 N LEU A 22 -1.444 0.486 -5.342 1.00 0.00 N ATOM 346 CA LEU A 22 -2.461 1.369 -4.767 1.00 0.00 C ATOM 347 C LEU A 22 -3.807 0.617 -4.686 1.00 0.00 C ATOM 348 O LEU A 22 -4.502 0.687 -3.685 1.00 0.00 O ATOM 349 CB LEU A 22 -2.521 2.703 -5.594 1.00 0.00 C ATOM 350 CG LEU A 22 -3.847 2.895 -6.366 1.00 0.00 C ATOM 351 CD1 LEU A 22 -4.898 3.548 -5.459 1.00 0.00 C ATOM 352 CD2 LEU A 22 -3.594 3.804 -7.574 1.00 0.00 C ATOM 0 H LEU A 22 -1.076 0.789 -6.244 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.207 1.653 -3.746 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.379 3.546 -4.918 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.693 2.719 -6.302 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.214 1.923 -6.695 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.827 3.678 -6.014 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.078 2.910 -4.594 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.536 4.520 -5.124 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.524 3.945 -8.124 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.225 4.771 -7.231 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.852 3.344 -8.227 1.00 0.00 H new ATOM 364 N ARG A 23 -4.133 -0.135 -5.722 1.00 0.00 N ATOM 365 CA ARG A 23 -5.385 -0.955 -5.740 1.00 0.00 C ATOM 366 C ARG A 23 -5.279 -2.029 -4.634 1.00 0.00 C ATOM 367 O ARG A 23 -6.217 -2.245 -3.885 1.00 0.00 O ATOM 368 CB ARG A 23 -5.494 -1.601 -7.125 1.00 0.00 C ATOM 369 CG ARG A 23 -6.747 -2.488 -7.226 1.00 0.00 C ATOM 370 CD ARG A 23 -6.365 -3.855 -7.807 1.00 0.00 C ATOM 371 NE ARG A 23 -5.487 -4.593 -6.842 1.00 0.00 N ATOM 372 CZ ARG A 23 -4.531 -5.370 -7.281 1.00 0.00 C ATOM 373 NH1 ARG A 23 -4.826 -6.491 -7.895 1.00 0.00 N ATOM 374 NH2 ARG A 23 -3.281 -5.025 -7.105 1.00 0.00 N ATOM 0 H ARG A 23 -3.569 -0.212 -6.568 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.272 -0.350 -5.553 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.532 -0.825 -7.890 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.604 -2.199 -7.322 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.197 -2.613 -6.241 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.494 -2.009 -7.859 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.264 -4.437 -8.012 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.846 -3.724 -8.757 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.636 -4.489 -5.838 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.801 -6.757 -8.030 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.080 -7.097 -8.237 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.055 -4.153 -6.627 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.533 -5.628 -7.446 1.00 0.00 H new ATOM 388 N LYS A 24 -4.119 -2.669 -4.517 1.00 0.00 N ATOM 389 CA LYS A 24 -3.896 -3.702 -3.452 1.00 0.00 C ATOM 390 C LYS A 24 -3.946 -3.022 -2.071 1.00 0.00 C ATOM 391 O LYS A 24 -4.591 -3.520 -1.178 1.00 0.00 O ATOM 392 CB LYS A 24 -2.525 -4.376 -3.649 1.00 0.00 C ATOM 393 CG LYS A 24 -2.711 -5.887 -3.852 1.00 0.00 C ATOM 394 CD LYS A 24 -2.834 -6.590 -2.489 1.00 0.00 C ATOM 395 CE LYS A 24 -4.304 -6.934 -2.200 1.00 0.00 C ATOM 396 NZ LYS A 24 -4.670 -6.484 -0.823 1.00 0.00 N ATOM 0 H LYS A 24 -3.316 -2.510 -5.126 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.674 -4.462 -3.517 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.018 -3.944 -4.512 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.891 -4.192 -2.782 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.603 -6.075 -4.449 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.865 -6.295 -4.406 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.233 -7.499 -2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.442 -5.945 -1.702 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.950 -6.452 -2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.461 -8.009 -2.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.596 -6.880 -0.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.951 -6.813 -0.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.718 -5.445 -0.798 1.00 0.00 H new ATOM 410 N LYS A 25 -3.288 -1.874 -1.918 1.00 0.00 N ATOM 411 CA LYS A 25 -3.290 -1.107 -0.617 1.00 0.00 C ATOM 412 C LYS A 25 -4.740 -0.775 -0.206 1.00 0.00 C ATOM 413 O LYS A 25 -5.075 -0.842 0.962 1.00 0.00 O ATOM 414 CB LYS A 25 -2.495 0.205 -0.779 1.00 0.00 C ATOM 415 CG LYS A 25 -0.979 -0.068 -0.724 1.00 0.00 C ATOM 416 CD LYS A 25 -0.428 0.285 0.669 1.00 0.00 C ATOM 417 CE LYS A 25 0.221 -0.949 1.320 1.00 0.00 C ATOM 418 NZ LYS A 25 -0.825 -1.948 1.707 1.00 0.00 N ATOM 0 H LYS A 25 -2.742 -1.434 -2.659 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.824 -1.721 0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.751 0.676 -1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.773 0.904 0.010 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.782 -1.117 -0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.468 0.521 -1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.305 1.087 0.584 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.234 0.656 1.302 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.928 -1.404 0.626 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.788 -0.647 2.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.489 -2.506 2.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.700 -1.451 1.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.013 -2.582 0.904 1.00 0.00 H new ATOM 432 N LEU A 26 -5.600 -0.453 -1.169 1.00 0.00 N ATOM 433 CA LEU A 26 -7.047 -0.155 -0.866 1.00 0.00 C ATOM 434 C LEU A 26 -7.713 -1.408 -0.249 1.00 0.00 C ATOM 435 O LEU A 26 -8.560 -1.289 0.616 1.00 0.00 O ATOM 436 CB LEU A 26 -7.771 0.233 -2.169 1.00 0.00 C ATOM 437 CG LEU A 26 -9.171 0.790 -1.859 1.00 0.00 C ATOM 438 CD1 LEU A 26 -9.422 2.051 -2.692 1.00 0.00 C ATOM 439 CD2 LEU A 26 -10.231 -0.263 -2.203 1.00 0.00 C ATOM 0 H LEU A 26 -5.352 -0.385 -2.156 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.112 0.671 -0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.187 0.979 -2.709 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.855 -0.638 -2.819 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.231 1.037 -0.799 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.415 2.442 -2.470 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.672 2.804 -2.448 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.358 1.806 -3.752 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.222 0.133 -1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.167 -0.511 -3.262 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.059 -1.160 -1.609 1.00 0.00 H new ATOM 451 N GLN A 27 -7.313 -2.598 -0.679 1.00 0.00 N ATOM 452 CA GLN A 27 -7.880 -3.872 -0.117 1.00 0.00 C ATOM 453 C GLN A 27 -7.094 -4.260 1.158 1.00 0.00 C ATOM 454 O GLN A 27 -7.683 -4.754 2.101 1.00 0.00 O ATOM 455 CB GLN A 27 -7.771 -5.000 -1.158 1.00 0.00 C ATOM 456 CG GLN A 27 -8.522 -4.617 -2.445 1.00 0.00 C ATOM 457 CD GLN A 27 -7.937 -5.388 -3.637 1.00 0.00 C ATOM 458 OE1 GLN A 27 -6.834 -5.119 -4.070 1.00 0.00 O ATOM 459 NE2 GLN A 27 -8.631 -6.343 -4.195 1.00 0.00 N ATOM 0 H GLN A 27 -6.609 -2.734 -1.404 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.931 -3.722 0.132 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.723 -5.194 -1.385 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.184 -5.922 -0.749 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.583 -4.843 -2.339 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.441 -3.544 -2.619 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.558 -6.575 -3.838 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.246 -6.857 -4.988 1.00 0.00 H new ATOM 468 N ASP A 28 -5.776 -4.004 1.205 1.00 0.00 N ATOM 469 CA ASP A 28 -4.952 -4.309 2.438 1.00 0.00 C ATOM 470 C ASP A 28 -5.571 -3.505 3.591 1.00 0.00 C ATOM 471 O ASP A 28 -5.999 -4.064 4.587 1.00 0.00 O ATOM 472 CB ASP A 28 -3.480 -3.874 2.236 1.00 0.00 C ATOM 473 CG ASP A 28 -2.762 -4.787 1.227 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.752 -5.991 1.431 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.217 -4.261 0.270 1.00 0.00 O ATOM 0 H ASP A 28 -5.247 -3.596 0.434 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.956 -5.379 2.645 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.448 -2.843 1.884 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.956 -3.901 3.191 1.00 0.00 H new ATOM 480 N VAL A 29 -5.712 -2.200 3.394 1.00 0.00 N ATOM 481 CA VAL A 29 -6.413 -1.333 4.394 1.00 0.00 C ATOM 482 C VAL A 29 -7.917 -1.637 4.211 1.00 0.00 C ATOM 483 O VAL A 29 -8.301 -2.152 3.175 1.00 0.00 O ATOM 484 CB VAL A 29 -6.116 0.158 4.101 1.00 0.00 C ATOM 485 CG1 VAL A 29 -6.819 1.058 5.127 1.00 0.00 C ATOM 486 CG2 VAL A 29 -4.604 0.411 4.176 1.00 0.00 C ATOM 0 H VAL A 29 -5.365 -1.705 2.573 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.085 -1.529 5.415 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.485 0.391 3.102 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.599 2.102 4.906 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.896 0.895 5.077 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.462 0.816 6.128 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.400 1.462 3.969 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.242 0.161 5.173 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.094 -0.209 3.439 1.00 0.00 H new ATOM 496 N HIS A 30 -8.761 -1.360 5.195 1.00 0.00 N ATOM 497 CA HIS A 30 -10.248 -1.668 5.087 1.00 0.00 C ATOM 498 C HIS A 30 -10.459 -3.187 5.286 1.00 0.00 C ATOM 499 O HIS A 30 -11.072 -3.602 6.255 1.00 0.00 O ATOM 500 CB HIS A 30 -10.842 -1.227 3.717 1.00 0.00 C ATOM 501 CG HIS A 30 -10.557 0.234 3.467 1.00 0.00 C ATOM 502 ND1 HIS A 30 -9.567 0.650 2.591 1.00 0.00 N ATOM 503 CD2 HIS A 30 -11.112 1.380 3.977 1.00 0.00 C ATOM 504 CE1 HIS A 30 -9.555 1.995 2.600 1.00 0.00 C ATOM 505 NE2 HIS A 30 -10.477 2.492 3.429 1.00 0.00 N ATOM 0 H HIS A 30 -8.484 -0.930 6.077 1.00 0.00 H new ATOM 0 HA HIS A 30 -10.769 -1.104 5.860 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.414 -1.830 2.916 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -11.918 -1.401 3.707 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -8.958 0.046 2.039 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -11.919 1.415 4.694 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.882 2.599 2.009 1.00 0.00 H new ATOM 513 N ASN A 31 -9.939 -4.010 4.382 1.00 0.00 N ATOM 514 CA ASN A 31 -10.083 -5.500 4.498 1.00 0.00 C ATOM 515 C ASN A 31 -8.735 -6.091 4.974 1.00 0.00 C ATOM 516 O ASN A 31 -8.008 -6.718 4.217 1.00 0.00 O ATOM 517 CB ASN A 31 -10.488 -6.102 3.130 1.00 0.00 C ATOM 518 CG ASN A 31 -11.567 -5.243 2.446 1.00 0.00 C ATOM 519 OD1 ASN A 31 -12.718 -5.047 3.035 1.00 0.00 O flip ATOM 520 ND2 ASN A 31 -11.353 -4.739 1.363 1.00 0.00 N flip ATOM 0 H ASN A 31 -9.417 -3.700 3.563 1.00 0.00 H new ATOM 0 HA ASN A 31 -10.863 -5.745 5.219 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.612 -6.172 2.486 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.861 -7.116 3.271 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.457 -4.888 0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.069 -4.166 0.917 1.00 0.00 H new ATOM 527 N PHE A 32 -8.409 -5.886 6.238 1.00 0.00 N ATOM 528 CA PHE A 32 -7.116 -6.422 6.810 1.00 0.00 C ATOM 529 C PHE A 32 -7.435 -7.619 7.747 1.00 0.00 C ATOM 530 O PHE A 32 -7.936 -8.626 7.273 1.00 0.00 O ATOM 531 CB PHE A 32 -6.290 -5.295 7.521 1.00 0.00 C ATOM 532 CG PHE A 32 -7.159 -4.195 8.141 1.00 0.00 C ATOM 533 CD1 PHE A 32 -8.193 -4.499 9.050 1.00 0.00 C ATOM 534 CD2 PHE A 32 -6.912 -2.859 7.805 1.00 0.00 C ATOM 535 CE1 PHE A 32 -8.965 -3.475 9.605 1.00 0.00 C ATOM 536 CE2 PHE A 32 -7.685 -1.836 8.367 1.00 0.00 C ATOM 537 CZ PHE A 32 -8.711 -2.145 9.264 1.00 0.00 C ATOM 0 H PHE A 32 -8.985 -5.368 6.902 1.00 0.00 H new ATOM 0 HA PHE A 32 -6.480 -6.783 6.002 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -5.676 -5.744 8.301 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -5.609 -4.845 6.799 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -8.389 -5.527 9.318 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.122 -2.616 7.110 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -9.759 -3.712 10.298 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -7.488 -0.806 8.107 1.00 0.00 H new ATOM 0 HZ PHE A 32 -9.308 -1.354 9.694 1.00 0.00 H new ATOM 547 N VAL A 33 -7.188 -7.535 9.057 1.00 0.00 N ATOM 548 CA VAL A 33 -7.519 -8.684 9.983 1.00 0.00 C ATOM 549 C VAL A 33 -8.958 -8.513 10.551 1.00 0.00 C ATOM 550 O VAL A 33 -9.232 -8.859 11.692 1.00 0.00 O ATOM 551 CB VAL A 33 -6.478 -8.768 11.133 1.00 0.00 C ATOM 552 CG1 VAL A 33 -5.094 -9.097 10.560 1.00 0.00 C ATOM 553 CG2 VAL A 33 -6.400 -7.437 11.907 1.00 0.00 C ATOM 0 H VAL A 33 -6.774 -6.723 9.514 1.00 0.00 H new ATOM 0 HA VAL A 33 -7.478 -9.616 9.420 1.00 0.00 H new ATOM 0 HB VAL A 33 -6.795 -9.555 11.818 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.369 -9.154 11.371 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.134 -10.054 10.040 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.795 -8.316 9.861 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.664 -7.523 12.706 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -6.105 -6.638 11.227 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -7.376 -7.208 12.336 1.00 0.00 H new ATOM 563 N ALA A 34 -9.878 -7.993 9.748 1.00 0.00 N ATOM 564 CA ALA A 34 -11.295 -7.797 10.192 1.00 0.00 C ATOM 565 C ALA A 34 -12.258 -8.147 9.026 1.00 0.00 C ATOM 566 O ALA A 34 -13.301 -7.528 8.861 1.00 0.00 O ATOM 567 CB ALA A 34 -11.468 -6.331 10.612 1.00 0.00 C ATOM 0 H ALA A 34 -9.693 -7.695 8.790 1.00 0.00 H new ATOM 0 HA ALA A 34 -11.527 -8.449 11.034 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -12.494 -6.165 10.940 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -10.785 -6.104 11.430 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -11.248 -5.681 9.765 1.00 0.00 H new ATOM 573 N LEU A 35 -11.909 -9.143 8.219 1.00 0.00 N ATOM 574 CA LEU A 35 -12.777 -9.552 7.064 1.00 0.00 C ATOM 575 C LEU A 35 -12.595 -11.058 6.774 1.00 0.00 C ATOM 576 O LEU A 35 -13.600 -11.745 6.704 1.00 0.00 O ATOM 577 CB LEU A 35 -12.396 -8.726 5.820 1.00 0.00 C ATOM 578 CG LEU A 35 -13.575 -8.713 4.833 1.00 0.00 C ATOM 579 CD1 LEU A 35 -14.489 -7.521 5.133 1.00 0.00 C ATOM 580 CD2 LEU A 35 -13.047 -8.607 3.399 1.00 0.00 C ATOM 581 OXT LEU A 35 -11.460 -11.497 6.627 1.00 0.00 O ATOM 0 H LEU A 35 -11.053 -9.688 8.320 1.00 0.00 H new ATOM 0 HA LEU A 35 -13.822 -9.367 7.314 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -12.140 -7.707 6.111 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -11.513 -9.152 5.343 1.00 0.00 H new ATOM 0 HG LEU A 35 -14.142 -9.637 4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -15.323 -7.516 4.431 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -14.872 -7.603 6.150 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -13.924 -6.595 5.031 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -13.885 -8.598 2.702 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -12.474 -7.686 3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -12.405 -9.461 3.183 1.00 0.00 H new TER 593 LEU A 35