USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 325 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 Set 1.1: A 16 ASN : amide:sc= -0.136 K(o=0.45,f=-1.6!) USER MOD Set 1.2: A 17 SER OG : rot -83:sc= 0.589 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.0443 X(o=-0.044,f=-0.48) USER MOD Single : A 10 ASN : amide:sc= 0.176 X(o=0.18,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= -0.0555 (180deg=-0.0555) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= 0.705 (180deg=0.0496) USER MOD Single : A 27 LYS NZ :NH3+ 158:sc= -0.0272 (180deg=-0.337) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0.46) USER MOD Single : A 32 HIS : no HD1:sc= -0.0481 X(o=-0.048,f=-0.15) USER MOD Single : A 33 ASN : amide:sc= -0.198 K(o=-0.2,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 24.339 -1.986 4.176 1.00 0.00 N ATOM 2 CA SER A 1 25.256 -0.852 4.525 1.00 0.00 C ATOM 3 C SER A 1 24.499 0.207 5.347 1.00 0.00 C ATOM 4 O SER A 1 23.447 0.680 4.938 1.00 0.00 O ATOM 5 CB SER A 1 25.802 -0.205 3.244 1.00 0.00 C ATOM 6 OG SER A 1 26.659 -1.126 2.579 1.00 0.00 O ATOM 0 H1 SER A 1 24.859 -2.695 3.621 1.00 0.00 H new ATOM 0 H2 SER A 1 23.981 -2.424 5.049 1.00 0.00 H new ATOM 0 H3 SER A 1 23.540 -1.627 3.616 1.00 0.00 H new ATOM 0 HA SER A 1 26.084 -1.243 5.116 1.00 0.00 H new ATOM 0 HB2 SER A 1 24.979 0.082 2.589 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.348 0.706 3.488 1.00 0.00 H new ATOM 0 HG SER A 1 27.007 -0.716 1.760 1.00 0.00 H new ATOM 14 N VAL A 2 25.038 0.586 6.494 1.00 0.00 N ATOM 15 CA VAL A 2 24.372 1.629 7.359 1.00 0.00 C ATOM 16 C VAL A 2 24.952 3.020 7.015 1.00 0.00 C ATOM 17 O VAL A 2 25.688 3.621 7.786 1.00 0.00 O ATOM 18 CB VAL A 2 24.550 1.305 8.871 1.00 0.00 C ATOM 19 CG1 VAL A 2 23.637 0.136 9.254 1.00 0.00 C ATOM 20 CG2 VAL A 2 26.009 0.934 9.203 1.00 0.00 C ATOM 0 H VAL A 2 25.912 0.217 6.868 1.00 0.00 H new ATOM 0 HA VAL A 2 23.301 1.628 7.157 1.00 0.00 H new ATOM 0 HB VAL A 2 24.285 2.197 9.438 1.00 0.00 H new ATOM 0 HG11 VAL A 2 23.761 -0.091 10.313 1.00 0.00 H new ATOM 0 HG12 VAL A 2 22.599 0.406 9.060 1.00 0.00 H new ATOM 0 HG13 VAL A 2 23.900 -0.740 8.662 1.00 0.00 H new ATOM 0 HG21 VAL A 2 26.095 0.714 10.267 1.00 0.00 H new ATOM 0 HG22 VAL A 2 26.302 0.057 8.626 1.00 0.00 H new ATOM 0 HG23 VAL A 2 26.663 1.769 8.951 1.00 0.00 H new ATOM 30 N SER A 3 24.619 3.524 5.839 1.00 0.00 N ATOM 31 CA SER A 3 25.128 4.867 5.388 1.00 0.00 C ATOM 32 C SER A 3 23.982 5.677 4.756 1.00 0.00 C ATOM 33 O SER A 3 23.707 6.787 5.178 1.00 0.00 O ATOM 34 CB SER A 3 26.270 4.680 4.371 1.00 0.00 C ATOM 35 OG SER A 3 25.894 3.720 3.382 1.00 0.00 O ATOM 0 H SER A 3 24.010 3.055 5.168 1.00 0.00 H new ATOM 0 HA SER A 3 25.510 5.412 6.251 1.00 0.00 H new ATOM 0 HB2 SER A 3 26.503 5.632 3.895 1.00 0.00 H new ATOM 0 HB3 SER A 3 27.174 4.351 4.884 1.00 0.00 H new ATOM 0 HG SER A 3 26.625 3.609 2.739 1.00 0.00 H new ATOM 41 N GLU A 4 23.311 5.122 3.760 1.00 0.00 N ATOM 42 CA GLU A 4 22.164 5.841 3.096 1.00 0.00 C ATOM 43 C GLU A 4 20.857 5.583 3.876 1.00 0.00 C ATOM 44 O GLU A 4 20.095 6.506 4.104 1.00 0.00 O ATOM 45 CB GLU A 4 22.007 5.404 1.616 1.00 0.00 C ATOM 46 CG GLU A 4 22.046 3.865 1.451 1.00 0.00 C ATOM 47 CD GLU A 4 20.725 3.359 0.866 1.00 0.00 C ATOM 48 OE1 GLU A 4 20.498 3.569 -0.312 1.00 0.00 O ATOM 49 OE2 GLU A 4 19.961 2.764 1.609 1.00 0.00 O ATOM 0 H GLU A 4 23.511 4.197 3.379 1.00 0.00 H new ATOM 0 HA GLU A 4 22.380 6.909 3.106 1.00 0.00 H new ATOM 0 HB2 GLU A 4 21.064 5.785 1.225 1.00 0.00 H new ATOM 0 HB3 GLU A 4 22.803 5.851 1.021 1.00 0.00 H new ATOM 0 HG2 GLU A 4 22.872 3.583 0.798 1.00 0.00 H new ATOM 0 HG3 GLU A 4 22.228 3.394 2.417 1.00 0.00 H new ATOM 56 N ILE A 5 20.616 4.340 4.302 1.00 0.00 N ATOM 57 CA ILE A 5 19.375 3.973 5.094 1.00 0.00 C ATOM 58 C ILE A 5 18.095 4.550 4.414 1.00 0.00 C ATOM 59 O ILE A 5 17.283 5.218 5.038 1.00 0.00 O ATOM 60 CB ILE A 5 19.521 4.479 6.559 1.00 0.00 C ATOM 61 CG1 ILE A 5 20.901 4.080 7.130 1.00 0.00 C ATOM 62 CG2 ILE A 5 18.430 3.852 7.443 1.00 0.00 C ATOM 63 CD1 ILE A 5 21.765 5.328 7.337 1.00 0.00 C ATOM 0 H ILE A 5 21.243 3.555 4.127 1.00 0.00 H new ATOM 0 HA ILE A 5 19.269 2.888 5.114 1.00 0.00 H new ATOM 0 HB ILE A 5 19.423 5.565 6.556 1.00 0.00 H new ATOM 0 HG12 ILE A 5 20.774 3.555 8.077 1.00 0.00 H new ATOM 0 HG13 ILE A 5 21.400 3.391 6.448 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.540 4.211 8.466 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.448 4.133 7.063 1.00 0.00 H new ATOM 0 HG23 ILE A 5 18.528 2.767 7.427 1.00 0.00 H new ATOM 0 HD11 ILE A 5 22.735 5.036 7.740 1.00 0.00 H new ATOM 0 HD12 ILE A 5 21.906 5.835 6.383 1.00 0.00 H new ATOM 0 HD13 ILE A 5 21.270 6.002 8.036 1.00 0.00 H new ATOM 75 N GLN A 6 17.929 4.287 3.129 1.00 0.00 N ATOM 76 CA GLN A 6 16.726 4.800 2.367 1.00 0.00 C ATOM 77 C GLN A 6 16.216 3.736 1.367 1.00 0.00 C ATOM 78 O GLN A 6 15.021 3.494 1.297 1.00 0.00 O ATOM 79 CB GLN A 6 17.054 6.122 1.631 1.00 0.00 C ATOM 80 CG GLN A 6 18.444 6.080 0.963 1.00 0.00 C ATOM 81 CD GLN A 6 18.316 6.420 -0.527 1.00 0.00 C ATOM 82 OE1 GLN A 6 18.129 7.564 -0.887 1.00 0.00 O ATOM 83 NE2 GLN A 6 18.415 5.472 -1.418 1.00 0.00 N ATOM 0 H GLN A 6 18.580 3.735 2.570 1.00 0.00 H new ATOM 0 HA GLN A 6 15.935 5.002 3.090 1.00 0.00 H new ATOM 0 HB2 GLN A 6 16.293 6.314 0.874 1.00 0.00 H new ATOM 0 HB3 GLN A 6 17.016 6.950 2.339 1.00 0.00 H new ATOM 0 HG2 GLN A 6 19.113 6.789 1.451 1.00 0.00 H new ATOM 0 HG3 GLN A 6 18.885 5.091 1.083 1.00 0.00 H new ATOM 0 HE21 GLN A 6 18.572 4.509 -1.122 1.00 0.00 H new ATOM 0 HE22 GLN A 6 18.335 5.694 -2.410 1.00 0.00 H new ATOM 92 N LEU A 7 17.102 3.089 0.613 1.00 0.00 N ATOM 93 CA LEU A 7 16.671 2.020 -0.362 1.00 0.00 C ATOM 94 C LEU A 7 16.045 0.842 0.415 1.00 0.00 C ATOM 95 O LEU A 7 15.026 0.313 0.010 1.00 0.00 O ATOM 96 CB LEU A 7 17.891 1.518 -1.171 1.00 0.00 C ATOM 97 CG LEU A 7 17.591 1.462 -2.686 1.00 0.00 C ATOM 98 CD1 LEU A 7 16.357 0.593 -2.968 1.00 0.00 C ATOM 99 CD2 LEU A 7 17.358 2.878 -3.234 1.00 0.00 C ATOM 0 H LEU A 7 18.107 3.261 0.636 1.00 0.00 H new ATOM 0 HA LEU A 7 15.936 2.437 -1.051 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.741 2.176 -0.993 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.177 0.526 -0.820 1.00 0.00 H new ATOM 0 HG LEU A 7 18.453 1.018 -3.184 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.166 0.569 -4.041 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.536 -0.420 -2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.492 1.012 -2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.148 2.825 -4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.511 3.332 -2.720 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.250 3.483 -3.070 1.00 0.00 H new ATOM 111 N MET A 8 16.639 0.458 1.543 1.00 0.00 N ATOM 112 CA MET A 8 16.078 -0.660 2.386 1.00 0.00 C ATOM 113 C MET A 8 14.679 -0.259 2.908 1.00 0.00 C ATOM 114 O MET A 8 13.772 -1.073 2.927 1.00 0.00 O ATOM 115 CB MET A 8 17.018 -0.934 3.573 1.00 0.00 C ATOM 116 CG MET A 8 16.787 -2.350 4.112 1.00 0.00 C ATOM 117 SD MET A 8 17.826 -2.613 5.571 1.00 0.00 S ATOM 118 CE MET A 8 17.114 -4.196 6.083 1.00 0.00 C ATOM 0 H MET A 8 17.492 0.878 1.911 1.00 0.00 H new ATOM 0 HA MET A 8 15.992 -1.563 1.782 1.00 0.00 H new ATOM 0 HB2 MET A 8 18.056 -0.821 3.259 1.00 0.00 H new ATOM 0 HB3 MET A 8 16.842 -0.203 4.362 1.00 0.00 H new ATOM 0 HG2 MET A 8 15.737 -2.486 4.370 1.00 0.00 H new ATOM 0 HG3 MET A 8 17.025 -3.087 3.345 1.00 0.00 H new ATOM 0 HE1 MET A 8 17.618 -4.548 6.983 1.00 0.00 H new ATOM 0 HE2 MET A 8 16.051 -4.067 6.289 1.00 0.00 H new ATOM 0 HE3 MET A 8 17.243 -4.928 5.286 1.00 0.00 H new ATOM 128 N HIS A 9 14.504 1.003 3.302 1.00 0.00 N ATOM 129 CA HIS A 9 13.169 1.496 3.794 1.00 0.00 C ATOM 130 C HIS A 9 12.130 1.382 2.657 1.00 0.00 C ATOM 131 O HIS A 9 11.022 0.921 2.875 1.00 0.00 O ATOM 132 CB HIS A 9 13.299 2.969 4.236 1.00 0.00 C ATOM 133 CG HIS A 9 12.027 3.425 4.908 1.00 0.00 C ATOM 134 ND1 HIS A 9 10.933 3.887 4.189 1.00 0.00 N ATOM 135 CD2 HIS A 9 11.661 3.491 6.228 1.00 0.00 C ATOM 136 CE1 HIS A 9 9.972 4.205 5.074 1.00 0.00 C ATOM 137 NE2 HIS A 9 10.364 3.983 6.331 1.00 0.00 N ATOM 0 H HIS A 9 15.240 1.709 3.300 1.00 0.00 H new ATOM 0 HA HIS A 9 12.844 0.892 4.641 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.140 3.078 4.921 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.508 3.599 3.371 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.285 3.204 7.061 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.002 4.593 4.801 1.00 0.00 H new ATOM 0 HE2 HIS A 9 9.827 4.140 7.184 1.00 0.00 H new ATOM 145 N ASN A 10 12.495 1.790 1.450 1.00 0.00 N ATOM 146 CA ASN A 10 11.554 1.705 0.283 1.00 0.00 C ATOM 147 C ASN A 10 11.953 0.497 -0.602 1.00 0.00 C ATOM 148 O ASN A 10 12.084 0.609 -1.814 1.00 0.00 O ATOM 149 CB ASN A 10 11.618 3.023 -0.516 1.00 0.00 C ATOM 150 CG ASN A 10 11.266 4.206 0.399 1.00 0.00 C ATOM 151 OD1 ASN A 10 10.109 4.535 0.564 1.00 0.00 O ATOM 152 ND2 ASN A 10 12.220 4.858 1.012 1.00 0.00 N ATOM 0 H ASN A 10 13.412 2.179 1.230 1.00 0.00 H new ATOM 0 HA ASN A 10 10.530 1.560 0.628 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.616 3.158 -0.932 1.00 0.00 H new ATOM 0 HB3 ASN A 10 10.925 2.983 -1.356 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.991 5.640 1.626 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.193 4.585 0.876 1.00 0.00 H new ATOM 159 N LEU A 11 12.149 -0.664 0.012 1.00 0.00 N ATOM 160 CA LEU A 11 12.545 -1.894 -0.748 1.00 0.00 C ATOM 161 C LEU A 11 11.300 -2.772 -0.988 1.00 0.00 C ATOM 162 O LEU A 11 10.871 -3.512 -0.113 1.00 0.00 O ATOM 163 CB LEU A 11 13.603 -2.668 0.062 1.00 0.00 C ATOM 164 CG LEU A 11 14.499 -3.483 -0.881 1.00 0.00 C ATOM 165 CD1 LEU A 11 15.626 -2.597 -1.419 1.00 0.00 C ATOM 166 CD2 LEU A 11 15.103 -4.663 -0.114 1.00 0.00 C ATOM 0 H LEU A 11 12.048 -0.802 1.017 1.00 0.00 H new ATOM 0 HA LEU A 11 12.969 -1.618 -1.713 1.00 0.00 H new ATOM 0 HB2 LEU A 11 14.210 -1.972 0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.113 -3.332 0.774 1.00 0.00 H new ATOM 0 HG LEU A 11 13.902 -3.853 -1.715 1.00 0.00 H new ATOM 0 HD11 LEU A 11 16.259 -3.180 -2.088 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.199 -1.756 -1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.224 -2.223 -0.587 1.00 0.00 H new ATOM 0 HD21 LEU A 11 15.740 -5.243 -0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.697 -4.289 0.720 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.303 -5.298 0.266 1.00 0.00 H new ATOM 178 N GLY A 12 10.717 -2.676 -2.169 1.00 0.00 N ATOM 179 CA GLY A 12 9.490 -3.479 -2.500 1.00 0.00 C ATOM 180 C GLY A 12 9.630 -4.119 -3.871 1.00 0.00 C ATOM 181 O GLY A 12 9.589 -5.330 -3.976 1.00 0.00 O ATOM 0 H GLY A 12 11.044 -2.070 -2.922 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.338 -4.251 -1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.610 -2.836 -2.480 1.00 0.00 H new ATOM 185 N LYS A 13 9.736 -3.297 -4.920 1.00 0.00 N ATOM 186 CA LYS A 13 9.806 -3.792 -6.350 1.00 0.00 C ATOM 187 C LYS A 13 8.387 -4.272 -6.711 1.00 0.00 C ATOM 188 O LYS A 13 7.696 -3.640 -7.490 1.00 0.00 O ATOM 189 CB LYS A 13 10.852 -4.920 -6.537 1.00 0.00 C ATOM 190 CG LYS A 13 12.253 -4.415 -6.151 1.00 0.00 C ATOM 191 CD LYS A 13 12.799 -5.243 -4.981 1.00 0.00 C ATOM 192 CE LYS A 13 14.065 -4.582 -4.422 1.00 0.00 C ATOM 193 NZ LYS A 13 14.787 -5.545 -3.536 1.00 0.00 N ATOM 0 H LYS A 13 9.777 -2.282 -4.833 1.00 0.00 H new ATOM 0 HA LYS A 13 10.134 -2.991 -7.012 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.585 -5.779 -5.922 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.852 -5.258 -7.573 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.925 -4.489 -7.006 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.206 -3.362 -5.873 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.045 -5.325 -4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.024 -6.256 -5.314 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.714 -4.268 -5.239 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.801 -3.685 -3.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.645 -5.094 -3.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.167 -5.824 -2.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.052 -6.389 -4.083 1.00 0.00 H new ATOM 207 N HIS A 14 7.935 -5.339 -6.077 1.00 0.00 N ATOM 208 CA HIS A 14 6.550 -5.845 -6.272 1.00 0.00 C ATOM 209 C HIS A 14 5.653 -5.274 -5.140 1.00 0.00 C ATOM 210 O HIS A 14 4.482 -5.013 -5.367 1.00 0.00 O ATOM 211 CB HIS A 14 6.557 -7.383 -6.214 1.00 0.00 C ATOM 212 CG HIS A 14 5.246 -7.928 -6.722 1.00 0.00 C ATOM 213 ND1 HIS A 14 4.156 -8.129 -5.888 1.00 0.00 N ATOM 214 CD2 HIS A 14 4.837 -8.317 -7.973 1.00 0.00 C ATOM 215 CE1 HIS A 14 3.154 -8.618 -6.642 1.00 0.00 C ATOM 216 NE2 HIS A 14 3.516 -8.752 -7.920 1.00 0.00 N ATOM 0 H HIS A 14 8.491 -5.885 -5.419 1.00 0.00 H new ATOM 0 HA HIS A 14 6.163 -5.530 -7.241 1.00 0.00 H new ATOM 0 HB2 HIS A 14 7.379 -7.773 -6.814 1.00 0.00 H new ATOM 0 HB3 HIS A 14 6.725 -7.715 -5.189 1.00 0.00 H new ATOM 0 HD2 HIS A 14 5.448 -8.290 -8.863 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.176 -8.871 -6.260 1.00 0.00 H new ATOM 0 HE2 HIS A 14 2.947 -9.099 -8.692 1.00 0.00 H new ATOM 224 N LEU A 15 6.190 -5.083 -3.921 1.00 0.00 N ATOM 225 CA LEU A 15 5.356 -4.542 -2.799 1.00 0.00 C ATOM 226 C LEU A 15 6.217 -3.980 -1.634 1.00 0.00 C ATOM 227 O LEU A 15 7.053 -4.673 -1.077 1.00 0.00 O ATOM 228 CB LEU A 15 4.451 -5.679 -2.268 1.00 0.00 C ATOM 229 CG LEU A 15 3.231 -5.120 -1.509 1.00 0.00 C ATOM 230 CD1 LEU A 15 3.677 -4.534 -0.161 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.543 -4.032 -2.349 1.00 0.00 C ATOM 0 H LEU A 15 7.160 -5.283 -3.679 1.00 0.00 H new ATOM 0 HA LEU A 15 4.763 -3.714 -3.188 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.112 -6.295 -3.101 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.027 -6.326 -1.607 1.00 0.00 H new ATOM 0 HG LEU A 15 2.524 -5.930 -1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.810 -4.141 0.370 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.146 -5.315 0.438 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.392 -3.730 -0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.682 -3.643 -1.805 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.247 -3.222 -2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.212 -4.459 -3.296 1.00 0.00 H new ATOM 243 N ASN A 16 5.955 -2.734 -1.237 1.00 0.00 N ATOM 244 CA ASN A 16 6.681 -2.094 -0.069 1.00 0.00 C ATOM 245 C ASN A 16 5.849 -0.924 0.511 1.00 0.00 C ATOM 246 O ASN A 16 5.452 -0.972 1.661 1.00 0.00 O ATOM 247 CB ASN A 16 8.070 -1.586 -0.498 1.00 0.00 C ATOM 248 CG ASN A 16 8.727 -0.762 0.622 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.569 0.439 0.679 1.00 0.00 O ATOM 250 ND2 ASN A 16 9.462 -1.361 1.519 1.00 0.00 N ATOM 0 H ASN A 16 5.261 -2.132 -1.680 1.00 0.00 H new ATOM 0 HA ASN A 16 6.811 -2.853 0.702 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.708 -2.432 -0.753 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.976 -0.975 -1.396 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.900 -0.819 2.264 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.598 -2.371 1.475 1.00 0.00 H new ATOM 257 N SER A 17 5.613 0.126 -0.263 1.00 0.00 N ATOM 258 CA SER A 17 4.831 1.313 0.250 1.00 0.00 C ATOM 259 C SER A 17 3.946 1.878 -0.875 1.00 0.00 C ATOM 260 O SER A 17 2.731 1.832 -0.778 1.00 0.00 O ATOM 261 CB SER A 17 5.796 2.398 0.769 1.00 0.00 C ATOM 262 OG SER A 17 6.831 2.632 -0.184 1.00 0.00 O ATOM 0 H SER A 17 5.930 0.210 -1.229 1.00 0.00 H new ATOM 0 HA SER A 17 4.193 0.993 1.074 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.249 3.322 0.957 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.230 2.085 1.719 1.00 0.00 H new ATOM 0 HG SER A 17 7.539 1.964 -0.069 1.00 0.00 H new ATOM 268 N MET A 18 4.545 2.379 -1.950 1.00 0.00 N ATOM 269 CA MET A 18 3.743 2.919 -3.111 1.00 0.00 C ATOM 270 C MET A 18 2.969 1.769 -3.792 1.00 0.00 C ATOM 271 O MET A 18 1.913 1.984 -4.366 1.00 0.00 O ATOM 272 CB MET A 18 4.686 3.586 -4.127 1.00 0.00 C ATOM 273 CG MET A 18 3.941 4.689 -4.889 1.00 0.00 C ATOM 274 SD MET A 18 4.031 6.239 -3.957 1.00 0.00 S ATOM 275 CE MET A 18 3.114 7.265 -5.133 1.00 0.00 C ATOM 0 H MET A 18 5.556 2.435 -2.069 1.00 0.00 H new ATOM 0 HA MET A 18 3.032 3.658 -2.743 1.00 0.00 H new ATOM 0 HB2 MET A 18 5.549 4.008 -3.612 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.065 2.841 -4.827 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.380 4.822 -5.878 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.900 4.402 -5.038 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.047 8.284 -4.752 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.631 7.270 -6.092 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.111 6.860 -5.264 1.00 0.00 H new ATOM 285 N GLU A 19 3.475 0.551 -3.702 1.00 0.00 N ATOM 286 CA GLU A 19 2.775 -0.630 -4.295 1.00 0.00 C ATOM 287 C GLU A 19 1.640 -1.073 -3.344 1.00 0.00 C ATOM 288 O GLU A 19 0.624 -1.565 -3.797 1.00 0.00 O ATOM 289 CB GLU A 19 3.765 -1.796 -4.481 1.00 0.00 C ATOM 290 CG GLU A 19 5.044 -1.325 -5.201 1.00 0.00 C ATOM 291 CD GLU A 19 6.224 -1.318 -4.216 1.00 0.00 C ATOM 292 OE1 GLU A 19 6.261 -0.448 -3.355 1.00 0.00 O ATOM 293 OE2 GLU A 19 7.067 -2.184 -4.336 1.00 0.00 O ATOM 0 H GLU A 19 4.355 0.331 -3.235 1.00 0.00 H new ATOM 0 HA GLU A 19 2.365 -0.354 -5.266 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.024 -2.216 -3.509 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.292 -2.592 -5.056 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.263 -1.984 -6.041 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.895 -0.326 -5.611 1.00 0.00 H new ATOM 300 N ARG A 20 1.809 -0.903 -2.027 1.00 0.00 N ATOM 301 CA ARG A 20 0.740 -1.323 -1.046 1.00 0.00 C ATOM 302 C ARG A 20 -0.133 -0.132 -0.577 1.00 0.00 C ATOM 303 O ARG A 20 -0.647 -0.134 0.534 1.00 0.00 O ATOM 304 CB ARG A 20 1.377 -2.032 0.168 1.00 0.00 C ATOM 305 CG ARG A 20 2.396 -1.118 0.867 1.00 0.00 C ATOM 306 CD ARG A 20 2.157 -1.128 2.380 1.00 0.00 C ATOM 307 NE ARG A 20 2.901 -2.269 3.001 1.00 0.00 N ATOM 308 CZ ARG A 20 3.427 -2.140 4.192 1.00 0.00 C ATOM 309 NH1 ARG A 20 4.640 -1.665 4.320 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.736 -2.488 5.249 1.00 0.00 N ATOM 0 H ARG A 20 2.641 -0.493 -1.602 1.00 0.00 H new ATOM 0 HA ARG A 20 0.081 -2.018 -1.566 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.599 -2.322 0.874 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.869 -2.948 -0.158 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.409 -1.455 0.648 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.308 -0.102 0.483 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.487 -0.185 2.816 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.091 -1.220 2.589 1.00 0.00 H new ATOM 0 HE ARG A 20 2.998 -3.149 2.494 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.173 -1.397 3.493 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.053 -1.563 5.247 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.792 -2.858 5.142 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.142 -2.389 6.179 1.00 0.00 H new ATOM 324 N VAL A 21 -0.351 0.850 -1.428 1.00 0.00 N ATOM 325 CA VAL A 21 -1.246 1.999 -1.062 1.00 0.00 C ATOM 326 C VAL A 21 -2.375 2.048 -2.115 1.00 0.00 C ATOM 327 O VAL A 21 -3.533 1.949 -1.756 1.00 0.00 O ATOM 328 CB VAL A 21 -0.447 3.331 -0.962 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.469 3.523 -2.171 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.404 4.529 -0.857 1.00 0.00 C ATOM 0 H VAL A 21 0.054 0.904 -2.362 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.681 1.858 -0.072 1.00 0.00 H new ATOM 0 HB VAL A 21 0.167 3.275 -0.063 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.013 4.462 -2.070 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.178 2.697 -2.225 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.130 3.546 -3.081 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.827 5.451 -0.788 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.041 4.565 -1.741 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.025 4.422 0.033 1.00 0.00 H new ATOM 340 N GLU A 22 -2.048 2.115 -3.409 1.00 0.00 N ATOM 341 CA GLU A 22 -3.114 2.078 -4.474 1.00 0.00 C ATOM 342 C GLU A 22 -3.737 0.662 -4.471 1.00 0.00 C ATOM 343 O GLU A 22 -4.932 0.517 -4.636 1.00 0.00 O ATOM 344 CB GLU A 22 -2.515 2.402 -5.858 1.00 0.00 C ATOM 345 CG GLU A 22 -3.599 2.309 -6.957 1.00 0.00 C ATOM 346 CD GLU A 22 -4.703 3.355 -6.727 1.00 0.00 C ATOM 347 OE1 GLU A 22 -5.641 3.058 -6.003 1.00 0.00 O ATOM 348 OE2 GLU A 22 -4.592 4.435 -7.281 1.00 0.00 O ATOM 0 H GLU A 22 -1.093 2.193 -3.760 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.877 2.828 -4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.085 3.403 -5.848 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.704 1.709 -6.080 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.145 2.463 -7.936 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.034 1.310 -6.961 1.00 0.00 H new ATOM 355 N TRP A 23 -2.920 -0.367 -4.218 1.00 0.00 N ATOM 356 CA TRP A 23 -3.415 -1.793 -4.109 1.00 0.00 C ATOM 357 C TRP A 23 -4.610 -1.817 -3.150 1.00 0.00 C ATOM 358 O TRP A 23 -5.645 -2.364 -3.451 1.00 0.00 O ATOM 359 CB TRP A 23 -2.259 -2.637 -3.491 1.00 0.00 C ATOM 360 CG TRP A 23 -2.564 -4.116 -3.332 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.842 -5.067 -3.932 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.557 -4.837 -2.510 1.00 0.00 C ATOM 363 NE1 TRP A 23 -2.326 -6.311 -3.584 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.377 -6.219 -2.707 1.00 0.00 C ATOM 365 CE3 TRP A 23 -4.584 -4.449 -1.642 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.176 -7.160 -2.066 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -5.390 -5.393 -0.996 1.00 0.00 C ATOM 368 CH2 TRP A 23 -5.184 -6.748 -1.208 1.00 0.00 C ATOM 0 H TRP A 23 -1.914 -0.266 -4.082 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.710 -2.187 -5.081 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.374 -2.528 -4.118 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.010 -2.225 -2.513 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.005 -4.888 -4.591 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.949 -7.191 -3.936 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.758 -3.398 -1.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.011 -8.214 -2.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.175 -5.065 -0.330 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.804 -7.477 -0.708 1.00 0.00 H new ATOM 379 N LEU A 24 -4.425 -1.216 -1.993 1.00 0.00 N ATOM 380 CA LEU A 24 -5.465 -1.172 -0.918 1.00 0.00 C ATOM 381 C LEU A 24 -6.550 -0.134 -1.262 1.00 0.00 C ATOM 382 O LEU A 24 -7.723 -0.375 -1.020 1.00 0.00 O ATOM 383 CB LEU A 24 -4.757 -0.826 0.419 1.00 0.00 C ATOM 384 CG LEU A 24 -3.786 -1.958 0.918 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.551 -3.263 1.191 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.652 -2.272 -0.088 1.00 0.00 C ATOM 0 H LEU A 24 -3.559 -0.737 -1.745 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.963 -2.138 -0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.193 0.099 0.295 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.511 -0.640 1.184 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.341 -1.572 1.835 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.855 -4.028 1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.306 -3.089 1.958 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.036 -3.599 0.274 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.017 -3.061 0.315 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.085 -2.601 -1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.055 -1.375 -0.255 1.00 0.00 H new ATOM 398 N ARG A 25 -6.175 0.994 -1.853 1.00 0.00 N ATOM 399 CA ARG A 25 -7.185 2.038 -2.256 1.00 0.00 C ATOM 400 C ARG A 25 -8.143 1.464 -3.321 1.00 0.00 C ATOM 401 O ARG A 25 -9.297 1.838 -3.368 1.00 0.00 O ATOM 402 CB ARG A 25 -6.468 3.263 -2.840 1.00 0.00 C ATOM 403 CG ARG A 25 -6.100 4.237 -1.716 1.00 0.00 C ATOM 404 CD ARG A 25 -4.692 4.791 -1.952 1.00 0.00 C ATOM 405 NE ARG A 25 -4.761 5.993 -2.835 1.00 0.00 N ATOM 406 CZ ARG A 25 -4.665 5.859 -4.133 1.00 0.00 C ATOM 407 NH1 ARG A 25 -3.496 5.625 -4.679 1.00 0.00 N ATOM 408 NH2 ARG A 25 -5.740 5.954 -4.878 1.00 0.00 N ATOM 0 H ARG A 25 -5.208 1.232 -2.072 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.753 2.331 -1.373 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.569 2.950 -3.371 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.111 3.759 -3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.821 5.054 -1.679 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.144 3.729 -0.753 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.231 5.054 -1.000 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.063 4.028 -2.410 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.883 6.919 -2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.665 5.548 -4.092 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.417 5.520 -5.691 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.646 6.132 -4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.670 5.850 -5.890 1.00 0.00 H new ATOM 422 N LYS A 26 -7.680 0.543 -4.156 1.00 0.00 N ATOM 423 CA LYS A 26 -8.566 -0.073 -5.198 1.00 0.00 C ATOM 424 C LYS A 26 -8.870 -1.533 -4.793 1.00 0.00 C ATOM 425 O LYS A 26 -8.835 -2.453 -5.599 1.00 0.00 O ATOM 426 CB LYS A 26 -7.870 0.008 -6.572 1.00 0.00 C ATOM 427 CG LYS A 26 -8.779 0.741 -7.574 1.00 0.00 C ATOM 428 CD LYS A 26 -8.133 2.071 -8.000 1.00 0.00 C ATOM 429 CE LYS A 26 -8.888 3.259 -7.378 1.00 0.00 C ATOM 430 NZ LYS A 26 -8.599 3.356 -5.913 1.00 0.00 N ATOM 0 H LYS A 26 -6.721 0.196 -4.153 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.511 0.465 -5.272 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.919 0.533 -6.478 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.646 -0.995 -6.936 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.949 0.114 -8.449 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.753 0.929 -7.123 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.089 2.092 -7.687 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.142 2.155 -9.087 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.594 4.184 -7.874 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.960 3.139 -7.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.852 4.305 -5.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.158 2.644 -5.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.586 3.187 -5.747 1.00 0.00 H new ATOM 444 N LYS A 27 -9.186 -1.721 -3.527 1.00 0.00 N ATOM 445 CA LYS A 27 -9.523 -3.069 -2.975 1.00 0.00 C ATOM 446 C LYS A 27 -10.599 -2.875 -1.895 1.00 0.00 C ATOM 447 O LYS A 27 -11.678 -3.438 -1.978 1.00 0.00 O ATOM 448 CB LYS A 27 -8.259 -3.688 -2.357 1.00 0.00 C ATOM 449 CG LYS A 27 -7.963 -5.047 -3.004 1.00 0.00 C ATOM 450 CD LYS A 27 -6.969 -4.862 -4.163 1.00 0.00 C ATOM 451 CE LYS A 27 -7.061 -6.032 -5.148 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.351 -5.962 -5.908 1.00 0.00 N ATOM 0 H LYS A 27 -9.224 -0.969 -2.838 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.892 -3.733 -3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.411 -3.018 -2.498 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.393 -3.810 -1.282 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.550 -5.731 -2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.886 -5.495 -3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.178 -3.926 -4.682 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.955 -4.790 -3.771 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.220 -6.002 -5.840 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.998 -6.977 -4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.260 -6.496 -6.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.115 -6.373 -5.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.574 -4.969 -6.122 1.00 0.00 H new ATOM 466 N LEU A 28 -10.306 -2.046 -0.900 1.00 0.00 N ATOM 467 CA LEU A 28 -11.290 -1.752 0.190 1.00 0.00 C ATOM 468 C LEU A 28 -12.358 -0.772 -0.336 1.00 0.00 C ATOM 469 O LEU A 28 -13.525 -0.927 -0.035 1.00 0.00 O ATOM 470 CB LEU A 28 -10.564 -1.132 1.396 1.00 0.00 C ATOM 471 CG LEU A 28 -9.606 -2.165 2.019 1.00 0.00 C ATOM 472 CD1 LEU A 28 -8.226 -1.535 2.229 1.00 0.00 C ATOM 473 CD2 LEU A 28 -10.163 -2.637 3.365 1.00 0.00 C ATOM 0 H LEU A 28 -9.414 -1.561 -0.806 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.770 -2.679 0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.007 -0.250 1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.290 -0.802 2.139 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.513 -3.017 1.345 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.553 -2.271 2.670 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.826 -1.207 1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.315 -0.678 2.897 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.484 -3.368 3.804 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.262 -1.784 4.037 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.140 -3.095 3.214 1.00 0.00 H new ATOM 485 N GLN A 29 -11.974 0.220 -1.146 1.00 0.00 N ATOM 486 CA GLN A 29 -12.988 1.194 -1.707 1.00 0.00 C ATOM 487 C GLN A 29 -14.078 0.440 -2.503 1.00 0.00 C ATOM 488 O GLN A 29 -15.218 0.874 -2.543 1.00 0.00 O ATOM 489 CB GLN A 29 -12.298 2.206 -2.636 1.00 0.00 C ATOM 490 CG GLN A 29 -11.534 3.247 -1.804 1.00 0.00 C ATOM 491 CD GLN A 29 -11.172 4.453 -2.684 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.067 4.549 -3.183 1.00 0.00 O ATOM 493 NE2 GLN A 29 -12.060 5.388 -2.899 1.00 0.00 N ATOM 0 H GLN A 29 -11.011 0.389 -1.435 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.449 1.721 -0.872 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.611 1.688 -3.305 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.040 2.702 -3.262 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.144 3.571 -0.961 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.629 2.802 -1.391 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.989 5.314 -2.484 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.824 6.191 -3.482 1.00 0.00 H new ATOM 502 N ASP A 30 -13.735 -0.687 -3.118 1.00 0.00 N ATOM 503 CA ASP A 30 -14.737 -1.490 -3.898 1.00 0.00 C ATOM 504 C ASP A 30 -15.771 -2.124 -2.940 1.00 0.00 C ATOM 505 O ASP A 30 -16.958 -2.104 -3.224 1.00 0.00 O ATOM 506 CB ASP A 30 -14.016 -2.603 -4.685 1.00 0.00 C ATOM 507 CG ASP A 30 -13.012 -1.989 -5.672 1.00 0.00 C ATOM 508 OD1 ASP A 30 -11.876 -1.785 -5.278 1.00 0.00 O ATOM 509 OD2 ASP A 30 -13.397 -1.733 -6.800 1.00 0.00 O ATOM 0 H ASP A 30 -12.794 -1.080 -3.107 1.00 0.00 H new ATOM 0 HA ASP A 30 -15.252 -0.828 -4.594 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -13.498 -3.269 -3.995 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -14.745 -3.207 -5.225 1.00 0.00 H new ATOM 514 N VAL A 31 -15.331 -2.681 -1.813 1.00 0.00 N ATOM 515 CA VAL A 31 -16.288 -3.314 -0.842 1.00 0.00 C ATOM 516 C VAL A 31 -16.165 -2.622 0.544 1.00 0.00 C ATOM 517 O VAL A 31 -16.885 -1.673 0.800 1.00 0.00 O ATOM 518 CB VAL A 31 -16.009 -4.840 -0.756 1.00 0.00 C ATOM 519 CG1 VAL A 31 -16.953 -5.509 0.260 1.00 0.00 C ATOM 520 CG2 VAL A 31 -16.225 -5.483 -2.135 1.00 0.00 C ATOM 0 H VAL A 31 -14.351 -2.719 -1.534 1.00 0.00 H new ATOM 0 HA VAL A 31 -17.313 -3.181 -1.187 1.00 0.00 H new ATOM 0 HB VAL A 31 -14.978 -4.983 -0.432 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -16.741 -6.577 0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -16.800 -5.067 1.245 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -17.987 -5.357 -0.049 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -16.029 -6.553 -2.072 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -17.254 -5.321 -2.455 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -15.545 -5.031 -2.858 1.00 0.00 H new ATOM 530 N HIS A 32 -15.271 -3.095 1.431 1.00 0.00 N ATOM 531 CA HIS A 32 -15.090 -2.499 2.818 1.00 0.00 C ATOM 532 C HIS A 32 -16.470 -2.206 3.474 1.00 0.00 C ATOM 533 O HIS A 32 -16.763 -1.088 3.877 1.00 0.00 O ATOM 534 CB HIS A 32 -14.221 -1.226 2.728 1.00 0.00 C ATOM 535 CG HIS A 32 -13.756 -0.801 4.099 1.00 0.00 C ATOM 536 ND1 HIS A 32 -13.003 -1.629 4.919 1.00 0.00 N ATOM 537 CD2 HIS A 32 -13.928 0.365 4.802 1.00 0.00 C ATOM 538 CE1 HIS A 32 -12.753 -0.955 6.055 1.00 0.00 C ATOM 539 NE2 HIS A 32 -13.294 0.266 6.036 1.00 0.00 N ATOM 0 H HIS A 32 -14.653 -3.883 1.238 1.00 0.00 H new ATOM 0 HA HIS A 32 -14.576 -3.219 3.455 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.359 -1.412 2.088 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -14.793 -0.421 2.266 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -14.473 1.229 4.450 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -12.184 -1.353 6.882 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -13.251 0.974 6.769 1.00 0.00 H new ATOM 547 N ASN A 33 -17.321 -3.225 3.554 1.00 0.00 N ATOM 548 CA ASN A 33 -18.700 -3.079 4.145 1.00 0.00 C ATOM 549 C ASN A 33 -19.494 -1.989 3.380 1.00 0.00 C ATOM 550 O ASN A 33 -19.925 -0.994 3.949 1.00 0.00 O ATOM 551 CB ASN A 33 -18.603 -2.747 5.651 1.00 0.00 C ATOM 552 CG ASN A 33 -19.831 -3.311 6.380 1.00 0.00 C ATOM 553 OD1 ASN A 33 -20.931 -2.831 6.199 1.00 0.00 O ATOM 554 ND2 ASN A 33 -19.692 -4.321 7.196 1.00 0.00 N ATOM 0 H ASN A 33 -17.106 -4.167 3.226 1.00 0.00 H new ATOM 0 HA ASN A 33 -19.235 -4.023 4.043 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -17.691 -3.172 6.070 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -18.546 -1.668 5.793 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -20.506 -4.703 7.678 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -18.770 -4.728 7.351 1.00 0.00 H new ATOM 561 N PHE A 34 -19.692 -2.189 2.085 1.00 0.00 N ATOM 562 CA PHE A 34 -20.464 -1.193 1.249 1.00 0.00 C ATOM 563 C PHE A 34 -21.943 -1.119 1.710 1.00 0.00 C ATOM 564 O PHE A 34 -22.581 -0.091 1.556 1.00 0.00 O ATOM 565 CB PHE A 34 -20.382 -1.556 -0.259 1.00 0.00 C ATOM 566 CG PHE A 34 -20.964 -2.934 -0.548 1.00 0.00 C ATOM 567 CD1 PHE A 34 -22.346 -3.092 -0.729 1.00 0.00 C ATOM 568 CD2 PHE A 34 -20.119 -4.047 -0.642 1.00 0.00 C ATOM 569 CE1 PHE A 34 -22.877 -4.357 -0.998 1.00 0.00 C ATOM 570 CE2 PHE A 34 -20.651 -5.312 -0.912 1.00 0.00 C ATOM 571 CZ PHE A 34 -22.030 -5.467 -1.090 1.00 0.00 C ATOM 0 H PHE A 34 -19.351 -3.002 1.571 1.00 0.00 H new ATOM 0 HA PHE A 34 -20.011 -0.212 1.389 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -20.918 -0.807 -0.842 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -19.342 -1.527 -0.583 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -23.000 -2.236 -0.660 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -19.054 -3.928 -0.506 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -23.941 -4.478 -1.135 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -19.997 -6.169 -0.983 1.00 0.00 H new ATOM 0 HZ PHE A 34 -22.441 -6.444 -1.298 1.00 0.00 H new ATOM 581 N VAL A 35 -22.480 -2.195 2.284 1.00 0.00 N ATOM 582 CA VAL A 35 -23.906 -2.196 2.775 1.00 0.00 C ATOM 583 C VAL A 35 -24.076 -1.215 3.962 1.00 0.00 C ATOM 584 O VAL A 35 -25.129 -0.616 4.113 1.00 0.00 O ATOM 585 CB VAL A 35 -24.318 -3.638 3.176 1.00 0.00 C ATOM 586 CG1 VAL A 35 -23.565 -4.107 4.434 1.00 0.00 C ATOM 587 CG2 VAL A 35 -25.829 -3.694 3.438 1.00 0.00 C ATOM 0 H VAL A 35 -21.982 -3.073 2.430 1.00 0.00 H new ATOM 0 HA VAL A 35 -24.561 -1.857 1.972 1.00 0.00 H new ATOM 0 HB VAL A 35 -24.058 -4.302 2.352 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -23.876 -5.120 4.688 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -22.492 -4.095 4.242 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -23.792 -3.439 5.265 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -26.112 -4.708 3.719 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -26.084 -3.009 4.247 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -26.366 -3.404 2.535 1.00 0.00 H new ATOM 597 N ALA A 36 -23.055 -1.050 4.790 1.00 0.00 N ATOM 598 CA ALA A 36 -23.152 -0.117 5.953 1.00 0.00 C ATOM 599 C ALA A 36 -21.821 0.645 6.112 1.00 0.00 C ATOM 600 O ALA A 36 -20.864 0.142 6.687 1.00 0.00 O ATOM 601 CB ALA A 36 -23.474 -0.929 7.211 1.00 0.00 C ATOM 0 H ALA A 36 -22.159 -1.529 4.700 1.00 0.00 H new ATOM 0 HA ALA A 36 -23.945 0.613 5.791 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -23.547 -0.259 8.068 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -24.422 -1.450 7.075 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -22.682 -1.657 7.387 1.00 0.00 H new ATOM 607 N LEU A 37 -21.762 1.858 5.589 1.00 0.00 N ATOM 608 CA LEU A 37 -20.511 2.686 5.680 1.00 0.00 C ATOM 609 C LEU A 37 -20.426 3.344 7.070 1.00 0.00 C ATOM 610 O LEU A 37 -21.321 4.074 7.473 1.00 0.00 O ATOM 611 CB LEU A 37 -20.532 3.772 4.586 1.00 0.00 C ATOM 612 CG LEU A 37 -19.097 4.119 4.157 1.00 0.00 C ATOM 613 CD1 LEU A 37 -19.085 4.527 2.682 1.00 0.00 C ATOM 614 CD2 LEU A 37 -18.569 5.281 5.008 1.00 0.00 C ATOM 0 H LEU A 37 -22.535 2.309 5.100 1.00 0.00 H new ATOM 0 HA LEU A 37 -19.640 2.047 5.534 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -21.102 3.421 3.726 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -21.034 4.665 4.959 1.00 0.00 H new ATOM 0 HG LEU A 37 -18.461 3.245 4.299 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -18.067 4.772 2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -19.455 3.702 2.073 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -19.725 5.398 2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -17.552 5.524 4.701 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -19.208 6.153 4.869 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -18.572 4.993 6.059 1.00 0.00 H new ATOM 626 N GLY A 38 -19.352 3.085 7.798 1.00 0.00 N ATOM 627 CA GLY A 38 -19.177 3.681 9.167 1.00 0.00 C ATOM 628 C GLY A 38 -18.214 4.875 9.098 1.00 0.00 C ATOM 629 O GLY A 38 -17.151 4.847 9.697 1.00 0.00 O ATOM 0 H GLY A 38 -18.587 2.482 7.496 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -20.142 4.003 9.559 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -18.789 2.929 9.854 1.00 0.00 H new ATOM 633 N ALA A 39 -18.586 5.919 8.374 1.00 0.00 N ATOM 634 CA ALA A 39 -17.710 7.139 8.249 1.00 0.00 C ATOM 635 C ALA A 39 -18.546 8.344 7.767 1.00 0.00 C ATOM 636 O ALA A 39 -18.476 9.377 8.411 1.00 0.00 O ATOM 637 CB ALA A 39 -16.568 6.867 7.255 1.00 0.00 C ATOM 638 OXT ALA A 39 -19.244 8.214 6.766 1.00 0.00 O ATOM 0 H ALA A 39 -19.466 5.975 7.862 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.285 7.369 9.226 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.940 7.754 7.171 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -15.968 6.030 7.611 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -16.986 6.624 6.278 1.00 0.00 H new TER 644 ALA A 39