USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 314 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 6 GLN : amide:sc= -0.0316 X(o=-1.9,f=-2.2) USER MOD Set 1.2: A 10 ASN : amide:sc= -1.88 K(o=-1.9,f=-10!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -126:sc= -0.0858 (180deg=-1.89!) USER MOD Single : A 9 HIS : no HD1:sc= -0.122 X(o=-0.12,f=-0.11) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0542 X(o=-0.054,f=-0.36) USER MOD Single : A 16 SER OG : rot 40:sc= 0.443 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 0.00166 (180deg=0.00137) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.224) USER MOD Single : A 29 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.53) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0044) USER MOD Single : A 33 ASN : amide:sc= -0.705 X(o=-0.7,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -22.397 1.856 0.329 1.00 0.00 N ATOM 2 CA ALA A 1 -22.642 0.401 0.604 1.00 0.00 C ATOM 3 C ALA A 1 -21.554 -0.151 1.550 1.00 0.00 C ATOM 4 O ALA A 1 -21.862 -0.606 2.638 1.00 0.00 O ATOM 5 CB ALA A 1 -22.637 -0.385 -0.718 1.00 0.00 C ATOM 0 H1 ALA A 1 -23.135 2.218 -0.309 1.00 0.00 H new ATOM 0 H2 ALA A 1 -22.421 2.387 1.223 1.00 0.00 H new ATOM 0 H3 ALA A 1 -21.465 1.973 -0.118 1.00 0.00 H new ATOM 0 HA ALA A 1 -23.614 0.288 1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -22.815 -1.441 -0.514 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -23.422 -0.004 -1.371 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -21.670 -0.268 -1.207 1.00 0.00 H new ATOM 13 N VAL A 2 -20.292 -0.104 1.145 1.00 0.00 N ATOM 14 CA VAL A 2 -19.170 -0.614 2.011 1.00 0.00 C ATOM 15 C VAL A 2 -18.194 0.532 2.333 1.00 0.00 C ATOM 16 O VAL A 2 -17.993 1.432 1.530 1.00 0.00 O ATOM 17 CB VAL A 2 -18.421 -1.761 1.284 1.00 0.00 C ATOM 18 CG1 VAL A 2 -17.687 -1.234 0.039 1.00 0.00 C ATOM 19 CG2 VAL A 2 -17.397 -2.399 2.240 1.00 0.00 C ATOM 0 H VAL A 2 -19.995 0.270 0.244 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.586 -0.998 2.943 1.00 0.00 H new ATOM 0 HB VAL A 2 -19.155 -2.504 0.972 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -17.169 -2.057 -0.454 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.408 -0.795 -0.650 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -16.962 -0.476 0.337 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.872 -3.205 1.726 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -16.679 -1.644 2.560 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -17.914 -2.801 3.112 1.00 0.00 H new ATOM 29 N SER A 3 -17.575 0.485 3.498 1.00 0.00 N ATOM 30 CA SER A 3 -16.587 1.543 3.885 1.00 0.00 C ATOM 31 C SER A 3 -15.668 1.019 5.012 1.00 0.00 C ATOM 32 O SER A 3 -15.512 1.655 6.048 1.00 0.00 O ATOM 33 CB SER A 3 -17.336 2.811 4.330 1.00 0.00 C ATOM 34 OG SER A 3 -16.477 3.937 4.183 1.00 0.00 O ATOM 0 H SER A 3 -17.716 -0.245 4.196 1.00 0.00 H new ATOM 0 HA SER A 3 -15.964 1.793 3.026 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.237 2.945 3.731 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.655 2.714 5.368 1.00 0.00 H new ATOM 0 HG SER A 3 -16.950 4.748 4.464 1.00 0.00 H new ATOM 40 N GLU A 4 -15.061 -0.149 4.819 1.00 0.00 N ATOM 41 CA GLU A 4 -14.163 -0.721 5.886 1.00 0.00 C ATOM 42 C GLU A 4 -13.215 -1.801 5.320 1.00 0.00 C ATOM 43 O GLU A 4 -12.011 -1.688 5.467 1.00 0.00 O ATOM 44 CB GLU A 4 -14.987 -1.318 7.069 1.00 0.00 C ATOM 45 CG GLU A 4 -16.423 -1.746 6.656 1.00 0.00 C ATOM 46 CD GLU A 4 -16.482 -3.256 6.395 1.00 0.00 C ATOM 47 OE1 GLU A 4 -16.490 -4.007 7.355 1.00 0.00 O ATOM 48 OE2 GLU A 4 -16.524 -3.632 5.234 1.00 0.00 O ATOM 0 H GLU A 4 -15.151 -0.719 3.978 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.561 0.108 6.259 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.459 -2.182 7.473 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -15.050 -0.580 7.869 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -17.128 -1.480 7.443 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -16.726 -1.204 5.760 1.00 0.00 H new ATOM 55 N ILE A 5 -13.742 -2.838 4.690 1.00 0.00 N ATOM 56 CA ILE A 5 -12.869 -3.932 4.128 1.00 0.00 C ATOM 57 C ILE A 5 -12.701 -3.690 2.625 1.00 0.00 C ATOM 58 O ILE A 5 -11.583 -3.546 2.153 1.00 0.00 O ATOM 59 CB ILE A 5 -13.501 -5.319 4.393 1.00 0.00 C ATOM 60 CG1 ILE A 5 -13.701 -5.526 5.906 1.00 0.00 C ATOM 61 CG2 ILE A 5 -12.581 -6.426 3.854 1.00 0.00 C ATOM 62 CD1 ILE A 5 -14.826 -6.539 6.147 1.00 0.00 C ATOM 0 H ILE A 5 -14.742 -2.972 4.542 1.00 0.00 H new ATOM 0 HA ILE A 5 -11.894 -3.917 4.614 1.00 0.00 H new ATOM 0 HB ILE A 5 -14.465 -5.365 3.887 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.776 -5.882 6.359 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -13.945 -4.577 6.383 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -13.033 -7.399 4.044 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.443 -6.294 2.781 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.614 -6.371 4.354 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -14.963 -6.682 7.219 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -15.752 -6.166 5.709 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.564 -7.491 5.685 1.00 0.00 H new ATOM 74 N GLN A 6 -13.802 -3.585 1.880 1.00 0.00 N ATOM 75 CA GLN A 6 -13.703 -3.266 0.411 1.00 0.00 C ATOM 76 C GLN A 6 -13.044 -1.881 0.327 1.00 0.00 C ATOM 77 O GLN A 6 -12.052 -1.692 -0.356 1.00 0.00 O ATOM 78 CB GLN A 6 -15.102 -3.214 -0.225 1.00 0.00 C ATOM 79 CG GLN A 6 -15.058 -3.794 -1.647 1.00 0.00 C ATOM 80 CD GLN A 6 -14.348 -2.813 -2.594 1.00 0.00 C ATOM 81 OE1 GLN A 6 -14.918 -1.817 -2.992 1.00 0.00 O ATOM 82 NE2 GLN A 6 -13.119 -3.048 -2.968 1.00 0.00 N ATOM 0 H GLN A 6 -14.752 -3.707 2.231 1.00 0.00 H new ATOM 0 HA GLN A 6 -13.130 -4.025 -0.121 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -15.808 -3.778 0.384 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.458 -2.184 -0.255 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -14.535 -4.750 -1.642 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -16.071 -3.986 -2.002 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.636 -3.883 -2.637 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -12.642 -2.397 -3.591 1.00 0.00 H new ATOM 91 N PHE A 7 -13.561 -0.947 1.116 1.00 0.00 N ATOM 92 CA PHE A 7 -12.964 0.418 1.219 1.00 0.00 C ATOM 93 C PHE A 7 -11.699 0.320 2.066 1.00 0.00 C ATOM 94 O PHE A 7 -11.380 -0.746 2.568 1.00 0.00 O ATOM 95 CB PHE A 7 -13.935 1.336 1.936 1.00 0.00 C ATOM 96 CG PHE A 7 -14.518 2.328 0.963 1.00 0.00 C ATOM 97 CD1 PHE A 7 -15.368 1.893 -0.056 1.00 0.00 C ATOM 98 CD2 PHE A 7 -14.201 3.686 1.083 1.00 0.00 C ATOM 99 CE1 PHE A 7 -15.907 2.814 -0.959 1.00 0.00 C ATOM 100 CE2 PHE A 7 -14.739 4.609 0.180 1.00 0.00 C ATOM 101 CZ PHE A 7 -15.593 4.173 -0.841 1.00 0.00 C ATOM 0 H PHE A 7 -14.387 -1.089 1.698 1.00 0.00 H new ATOM 0 HA PHE A 7 -12.745 0.805 0.224 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -14.733 0.750 2.393 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -13.424 1.862 2.742 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -15.609 0.844 -0.147 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -13.543 4.020 1.871 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -16.565 2.477 -1.747 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -14.496 5.657 0.270 1.00 0.00 H new ATOM 0 HZ PHE A 7 -16.009 4.886 -1.538 1.00 0.00 H new ATOM 111 N MET A 8 -10.979 1.421 2.232 1.00 0.00 N ATOM 112 CA MET A 8 -9.707 1.431 3.046 1.00 0.00 C ATOM 113 C MET A 8 -8.598 0.740 2.232 1.00 0.00 C ATOM 114 O MET A 8 -7.588 1.351 1.930 1.00 0.00 O ATOM 115 CB MET A 8 -9.891 0.732 4.422 1.00 0.00 C ATOM 116 CG MET A 8 -10.970 1.456 5.236 1.00 0.00 C ATOM 117 SD MET A 8 -10.674 1.193 7.003 1.00 0.00 S ATOM 118 CE MET A 8 -12.136 2.068 7.616 1.00 0.00 C ATOM 0 H MET A 8 -11.226 2.325 1.830 1.00 0.00 H new ATOM 0 HA MET A 8 -9.433 2.465 3.254 1.00 0.00 H new ATOM 0 HB2 MET A 8 -10.173 -0.311 4.275 1.00 0.00 H new ATOM 0 HB3 MET A 8 -8.948 0.733 4.969 1.00 0.00 H new ATOM 0 HG2 MET A 8 -10.957 2.522 5.009 1.00 0.00 H new ATOM 0 HG3 MET A 8 -11.957 1.084 4.963 1.00 0.00 H new ATOM 0 HE1 MET A 8 -11.831 2.824 8.339 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.649 2.548 6.783 1.00 0.00 H new ATOM 0 HE3 MET A 8 -12.810 1.358 8.096 1.00 0.00 H new ATOM 128 N HIS A 9 -8.808 -0.514 1.842 1.00 0.00 N ATOM 129 CA HIS A 9 -7.806 -1.260 1.007 1.00 0.00 C ATOM 130 C HIS A 9 -7.731 -0.609 -0.390 1.00 0.00 C ATOM 131 O HIS A 9 -6.650 -0.336 -0.886 1.00 0.00 O ATOM 132 CB HIS A 9 -8.234 -2.734 0.869 1.00 0.00 C ATOM 133 CG HIS A 9 -7.022 -3.633 0.840 1.00 0.00 C ATOM 134 ND1 HIS A 9 -5.901 -3.359 0.067 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.747 -4.811 1.488 1.00 0.00 C ATOM 136 CE1 HIS A 9 -5.015 -4.349 0.273 1.00 0.00 C ATOM 137 NE2 HIS A 9 -5.481 -5.261 1.130 1.00 0.00 N ATOM 0 H HIS A 9 -9.644 -1.050 2.075 1.00 0.00 H new ATOM 0 HA HIS A 9 -6.828 -1.218 1.486 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -8.880 -3.011 1.702 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.815 -2.867 -0.044 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.414 -5.313 2.173 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -4.044 -4.400 -0.197 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.010 -6.106 1.453 1.00 0.00 H new ATOM 145 N ASN A 10 -8.879 -0.346 -1.010 1.00 0.00 N ATOM 146 CA ASN A 10 -8.898 0.310 -2.369 1.00 0.00 C ATOM 147 C ASN A 10 -8.501 1.809 -2.274 1.00 0.00 C ATOM 148 O ASN A 10 -8.071 2.389 -3.257 1.00 0.00 O ATOM 149 CB ASN A 10 -10.300 0.172 -3.028 1.00 0.00 C ATOM 150 CG ASN A 10 -11.446 0.731 -2.143 1.00 0.00 C ATOM 151 OD1 ASN A 10 -11.231 1.501 -1.229 1.00 0.00 O ATOM 152 ND2 ASN A 10 -12.678 0.371 -2.392 1.00 0.00 N ATOM 0 H ASN A 10 -9.800 -0.560 -0.628 1.00 0.00 H new ATOM 0 HA ASN A 10 -8.164 -0.201 -2.992 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -10.299 0.696 -3.984 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -10.493 -0.879 -3.241 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -13.441 0.736 -1.822 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -12.876 -0.275 -3.156 1.00 0.00 H new ATOM 159 N LEU A 11 -8.645 2.434 -1.107 1.00 0.00 N ATOM 160 CA LEU A 11 -8.288 3.881 -0.952 1.00 0.00 C ATOM 161 C LEU A 11 -6.759 4.028 -0.817 1.00 0.00 C ATOM 162 O LEU A 11 -6.182 3.709 0.213 1.00 0.00 O ATOM 163 CB LEU A 11 -8.994 4.450 0.294 1.00 0.00 C ATOM 164 CG LEU A 11 -9.012 5.987 0.232 1.00 0.00 C ATOM 165 CD1 LEU A 11 -10.426 6.497 0.520 1.00 0.00 C ATOM 166 CD2 LEU A 11 -8.044 6.557 1.274 1.00 0.00 C ATOM 0 H LEU A 11 -8.997 1.990 -0.259 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.615 4.437 -1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.013 4.068 0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.479 4.120 1.196 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.705 6.309 -0.763 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.436 7.586 0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.116 6.097 -0.223 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.735 6.172 1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.059 7.646 1.227 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.348 6.232 2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.035 6.199 1.068 1.00 0.00 H new ATOM 178 N GLY A 12 -6.109 4.515 -1.860 1.00 0.00 N ATOM 179 CA GLY A 12 -4.619 4.702 -1.833 1.00 0.00 C ATOM 180 C GLY A 12 -4.283 6.161 -1.488 1.00 0.00 C ATOM 181 O GLY A 12 -3.637 6.847 -2.263 1.00 0.00 O ATOM 0 H GLY A 12 -6.556 4.792 -2.734 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.173 4.033 -1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.193 4.440 -2.802 1.00 0.00 H new ATOM 185 N LYS A 13 -4.717 6.631 -0.330 1.00 0.00 N ATOM 186 CA LYS A 13 -4.434 8.045 0.094 1.00 0.00 C ATOM 187 C LYS A 13 -4.401 8.119 1.630 1.00 0.00 C ATOM 188 O LYS A 13 -5.339 7.702 2.292 1.00 0.00 O ATOM 189 CB LYS A 13 -5.527 8.979 -0.451 1.00 0.00 C ATOM 190 CG LYS A 13 -4.917 10.346 -0.782 1.00 0.00 C ATOM 191 CD LYS A 13 -6.030 11.341 -1.139 1.00 0.00 C ATOM 192 CE LYS A 13 -6.309 11.291 -2.647 1.00 0.00 C ATOM 193 NZ LYS A 13 -7.436 12.214 -2.984 1.00 0.00 N ATOM 0 H LYS A 13 -5.259 6.087 0.341 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.469 8.359 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.978 8.545 -1.343 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.322 9.093 0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.346 10.715 0.070 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.221 10.251 -1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.937 11.101 -0.584 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.736 12.349 -0.848 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.415 11.576 -3.201 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.558 10.273 -2.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.621 12.177 -4.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.290 11.923 -2.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.182 13.186 -2.713 1.00 0.00 H new ATOM 207 N HIS A 14 -3.318 8.646 2.192 1.00 0.00 N ATOM 208 CA HIS A 14 -3.169 8.763 3.695 1.00 0.00 C ATOM 209 C HIS A 14 -3.246 7.352 4.328 1.00 0.00 C ATOM 210 O HIS A 14 -4.151 7.039 5.091 1.00 0.00 O ATOM 211 CB HIS A 14 -4.262 9.691 4.283 1.00 0.00 C ATOM 212 CG HIS A 14 -4.264 11.020 3.567 1.00 0.00 C ATOM 213 ND1 HIS A 14 -5.163 11.308 2.552 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.482 12.139 3.705 1.00 0.00 C ATOM 215 CE1 HIS A 14 -4.902 12.555 2.122 1.00 0.00 C ATOM 216 NE2 HIS A 14 -3.887 13.107 2.791 1.00 0.00 N ATOM 0 H HIS A 14 -2.522 9.004 1.663 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.200 9.205 3.927 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.239 9.218 4.188 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.084 9.844 5.347 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.676 12.251 4.414 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.447 13.050 1.332 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -3.493 14.039 2.660 1.00 0.00 H new ATOM 224 N LEU A 15 -2.296 6.496 3.992 1.00 0.00 N ATOM 225 CA LEU A 15 -2.281 5.094 4.533 1.00 0.00 C ATOM 226 C LEU A 15 -1.541 5.077 5.879 1.00 0.00 C ATOM 227 O LEU A 15 -0.333 5.265 5.934 1.00 0.00 O ATOM 228 CB LEU A 15 -1.564 4.163 3.547 1.00 0.00 C ATOM 229 CG LEU A 15 -2.469 3.804 2.365 1.00 0.00 C ATOM 230 CD1 LEU A 15 -2.535 4.976 1.385 1.00 0.00 C ATOM 231 CD2 LEU A 15 -1.885 2.580 1.656 1.00 0.00 C ATOM 0 H LEU A 15 -1.526 6.715 3.360 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.306 4.750 4.671 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.658 4.645 3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.255 3.253 4.061 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.475 3.586 2.725 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.180 4.713 0.547 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.938 5.852 1.893 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.534 5.199 1.016 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.519 2.312 0.811 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.882 2.811 1.298 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.837 1.744 2.354 1.00 0.00 H new ATOM 243 N SER A 16 -2.266 4.853 6.957 1.00 0.00 N ATOM 244 CA SER A 16 -1.634 4.823 8.328 1.00 0.00 C ATOM 245 C SER A 16 -2.560 4.100 9.336 1.00 0.00 C ATOM 246 O SER A 16 -3.301 4.726 10.083 1.00 0.00 O ATOM 247 CB SER A 16 -1.353 6.265 8.800 1.00 0.00 C ATOM 248 OG SER A 16 -0.004 6.603 8.503 1.00 0.00 O ATOM 0 H SER A 16 -3.273 4.689 6.948 1.00 0.00 H new ATOM 0 HA SER A 16 -0.694 4.274 8.273 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.031 6.960 8.306 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.534 6.351 9.871 1.00 0.00 H new ATOM 0 HG SER A 16 0.236 6.248 7.621 1.00 0.00 H new ATOM 254 N SER A 17 -2.507 2.777 9.356 1.00 0.00 N ATOM 255 CA SER A 17 -3.355 1.948 10.303 1.00 0.00 C ATOM 256 C SER A 17 -3.076 0.448 10.065 1.00 0.00 C ATOM 257 O SER A 17 -2.246 0.111 9.251 1.00 0.00 O ATOM 258 CB SER A 17 -4.852 2.232 10.055 1.00 0.00 C ATOM 259 OG SER A 17 -5.423 2.798 11.229 1.00 0.00 O ATOM 0 H SER A 17 -1.902 2.226 8.747 1.00 0.00 H new ATOM 0 HA SER A 17 -3.103 2.212 11.330 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.970 2.915 9.214 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.370 1.310 9.792 1.00 0.00 H new ATOM 0 HG SER A 17 -6.373 2.981 11.075 1.00 0.00 H new ATOM 265 N MET A 18 -3.781 -0.468 10.730 1.00 0.00 N ATOM 266 CA MET A 18 -3.546 -1.939 10.442 1.00 0.00 C ATOM 267 C MET A 18 -4.004 -2.182 8.995 1.00 0.00 C ATOM 268 O MET A 18 -4.874 -1.473 8.504 1.00 0.00 O ATOM 269 CB MET A 18 -4.300 -2.843 11.442 1.00 0.00 C ATOM 270 CG MET A 18 -5.823 -2.679 11.292 1.00 0.00 C ATOM 271 SD MET A 18 -6.630 -3.058 12.868 1.00 0.00 S ATOM 272 CE MET A 18 -8.103 -2.034 12.621 1.00 0.00 C ATOM 0 H MET A 18 -4.487 -0.266 11.438 1.00 0.00 H new ATOM 0 HA MET A 18 -2.492 -2.192 10.559 1.00 0.00 H new ATOM 0 HB2 MET A 18 -4.024 -3.884 11.276 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.002 -2.593 12.460 1.00 0.00 H new ATOM 0 HG2 MET A 18 -6.061 -1.661 10.985 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.196 -3.343 10.512 1.00 0.00 H new ATOM 0 HE1 MET A 18 -8.755 -2.118 13.491 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.805 -0.994 12.490 1.00 0.00 H new ATOM 0 HE3 MET A 18 -8.637 -2.373 11.733 1.00 0.00 H new ATOM 282 N GLU A 19 -3.330 -3.075 8.276 1.00 0.00 N ATOM 283 CA GLU A 19 -3.581 -3.280 6.797 1.00 0.00 C ATOM 284 C GLU A 19 -2.758 -2.172 6.071 1.00 0.00 C ATOM 285 O GLU A 19 -1.996 -2.454 5.162 1.00 0.00 O ATOM 286 CB GLU A 19 -5.081 -3.198 6.430 1.00 0.00 C ATOM 287 CG GLU A 19 -5.361 -4.005 5.153 1.00 0.00 C ATOM 288 CD GLU A 19 -5.386 -3.068 3.943 1.00 0.00 C ATOM 289 OE1 GLU A 19 -6.398 -2.414 3.741 1.00 0.00 O ATOM 290 OE2 GLU A 19 -4.394 -3.018 3.238 1.00 0.00 O ATOM 0 H GLU A 19 -2.605 -3.679 8.663 1.00 0.00 H new ATOM 0 HA GLU A 19 -3.273 -4.280 6.492 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.685 -3.583 7.252 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.370 -2.158 6.282 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.594 -4.768 5.018 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.315 -4.525 5.242 1.00 0.00 H new ATOM 297 N ARG A 20 -2.869 -0.917 6.532 1.00 0.00 N ATOM 298 CA ARG A 20 -2.083 0.241 5.975 1.00 0.00 C ATOM 299 C ARG A 20 -0.874 0.477 6.883 1.00 0.00 C ATOM 300 O ARG A 20 -0.630 1.550 7.419 1.00 0.00 O ATOM 301 CB ARG A 20 -3.005 1.445 5.952 1.00 0.00 C ATOM 302 CG ARG A 20 -3.699 1.492 4.599 1.00 0.00 C ATOM 303 CD ARG A 20 -4.145 0.084 4.158 1.00 0.00 C ATOM 304 NE ARG A 20 -5.111 0.183 3.021 1.00 0.00 N ATOM 305 CZ ARG A 20 -4.687 0.204 1.782 1.00 0.00 C ATOM 306 NH1 ARG A 20 -4.228 -0.890 1.227 1.00 0.00 N ATOM 307 NH2 ARG A 20 -4.743 1.317 1.095 1.00 0.00 N ATOM 0 H ARG A 20 -3.495 -0.657 7.294 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.721 0.050 4.965 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.741 1.375 6.753 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.438 2.361 6.119 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.565 2.151 4.653 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.024 1.913 3.854 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.277 -0.503 3.858 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.609 -0.438 4.995 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.112 0.235 3.212 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.201 -1.759 1.760 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.898 -0.873 0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.116 2.164 1.525 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.414 1.338 0.130 1.00 0.00 H new ATOM 321 N VAL A 21 -0.160 -0.578 7.057 1.00 0.00 N ATOM 322 CA VAL A 21 1.050 -0.628 7.945 1.00 0.00 C ATOM 323 C VAL A 21 2.134 -1.434 7.211 1.00 0.00 C ATOM 324 O VAL A 21 3.247 -0.976 7.044 1.00 0.00 O ATOM 325 CB VAL A 21 0.625 -1.275 9.303 1.00 0.00 C ATOM 326 CG1 VAL A 21 -0.414 -2.384 9.066 1.00 0.00 C ATOM 327 CG2 VAL A 21 1.831 -1.860 10.051 1.00 0.00 C ATOM 0 H VAL A 21 -0.365 -1.467 6.600 1.00 0.00 H new ATOM 0 HA VAL A 21 1.457 0.360 8.163 1.00 0.00 H new ATOM 0 HB VAL A 21 0.188 -0.487 9.916 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.700 -2.825 10.021 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.295 -1.960 8.584 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.015 -3.154 8.425 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.498 -2.301 10.990 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.303 -2.627 9.437 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.550 -1.068 10.258 1.00 0.00 H new ATOM 337 N GLU A 22 1.779 -2.598 6.714 1.00 0.00 N ATOM 338 CA GLU A 22 2.718 -3.429 5.912 1.00 0.00 C ATOM 339 C GLU A 22 3.020 -2.677 4.583 1.00 0.00 C ATOM 340 O GLU A 22 4.118 -2.760 4.054 1.00 0.00 O ATOM 341 CB GLU A 22 2.012 -4.764 5.653 1.00 0.00 C ATOM 342 CG GLU A 22 2.718 -5.555 4.552 1.00 0.00 C ATOM 343 CD GLU A 22 2.782 -7.040 4.930 1.00 0.00 C ATOM 344 OE1 GLU A 22 3.729 -7.423 5.597 1.00 0.00 O ATOM 345 OE2 GLU A 22 1.880 -7.767 4.548 1.00 0.00 O ATOM 0 H GLU A 22 0.854 -3.010 6.838 1.00 0.00 H new ATOM 0 HA GLU A 22 3.664 -3.608 6.422 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.991 -5.352 6.571 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.976 -4.582 5.367 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.186 -5.434 3.608 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.725 -5.166 4.402 1.00 0.00 H new ATOM 352 N TRP A 23 2.037 -1.931 4.080 1.00 0.00 N ATOM 353 CA TRP A 23 2.172 -1.122 2.818 1.00 0.00 C ATOM 354 C TRP A 23 3.459 -0.246 2.861 1.00 0.00 C ATOM 355 O TRP A 23 4.253 -0.248 1.934 1.00 0.00 O ATOM 356 CB TRP A 23 0.864 -0.258 2.685 1.00 0.00 C ATOM 357 CG TRP A 23 1.042 1.172 3.117 1.00 0.00 C ATOM 358 CD1 TRP A 23 0.699 1.687 4.315 1.00 0.00 C ATOM 359 CD2 TRP A 23 1.644 2.248 2.382 1.00 0.00 C ATOM 360 NE1 TRP A 23 1.073 3.018 4.355 1.00 0.00 N ATOM 361 CE2 TRP A 23 1.640 3.413 3.173 1.00 0.00 C ATOM 362 CE3 TRP A 23 2.181 2.313 1.111 1.00 0.00 C ATOM 363 CZ2 TRP A 23 2.157 4.613 2.708 1.00 0.00 C ATOM 364 CZ3 TRP A 23 2.702 3.498 0.641 1.00 0.00 C ATOM 365 CH2 TRP A 23 2.693 4.658 1.427 1.00 0.00 C ATOM 0 H TRP A 23 1.118 -1.855 4.517 1.00 0.00 H new ATOM 0 HA TRP A 23 2.278 -1.764 1.944 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.530 -0.277 1.648 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.075 -0.714 3.283 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.211 1.148 5.114 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.943 3.628 5.162 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.192 1.433 0.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.143 5.496 3.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.125 3.534 -0.352 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.100 5.580 1.040 1.00 0.00 H new ATOM 376 N LEU A 24 3.611 0.526 3.925 1.00 0.00 N ATOM 377 CA LEU A 24 4.750 1.457 4.095 1.00 0.00 C ATOM 378 C LEU A 24 6.108 0.709 4.058 1.00 0.00 C ATOM 379 O LEU A 24 7.082 1.237 3.555 1.00 0.00 O ATOM 380 CB LEU A 24 4.557 2.259 5.420 1.00 0.00 C ATOM 381 CG LEU A 24 5.011 1.468 6.663 1.00 0.00 C ATOM 382 CD1 LEU A 24 6.444 1.858 7.041 1.00 0.00 C ATOM 383 CD2 LEU A 24 4.079 1.792 7.835 1.00 0.00 C ATOM 0 H LEU A 24 2.954 0.536 4.705 1.00 0.00 H new ATOM 0 HA LEU A 24 4.770 2.158 3.261 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.119 3.191 5.362 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.506 2.527 5.528 1.00 0.00 H new ATOM 0 HG LEU A 24 4.976 0.402 6.439 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.755 1.294 7.920 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.113 1.634 6.210 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.485 2.925 7.262 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.396 1.235 8.717 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.119 2.860 8.047 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.058 1.511 7.576 1.00 0.00 H new ATOM 395 N ARG A 25 6.165 -0.517 4.563 1.00 0.00 N ATOM 396 CA ARG A 25 7.445 -1.310 4.530 1.00 0.00 C ATOM 397 C ARG A 25 7.768 -1.693 3.070 1.00 0.00 C ATOM 398 O ARG A 25 8.921 -1.727 2.679 1.00 0.00 O ATOM 399 CB ARG A 25 7.298 -2.582 5.379 1.00 0.00 C ATOM 400 CG ARG A 25 7.309 -2.216 6.872 1.00 0.00 C ATOM 401 CD ARG A 25 5.991 -2.649 7.527 1.00 0.00 C ATOM 402 NE ARG A 25 6.121 -4.052 8.035 1.00 0.00 N ATOM 403 CZ ARG A 25 5.475 -5.031 7.454 1.00 0.00 C ATOM 404 NH1 ARG A 25 5.958 -5.577 6.364 1.00 0.00 N ATOM 405 NH2 ARG A 25 4.350 -5.466 7.967 1.00 0.00 N ATOM 0 H ARG A 25 5.376 -0.998 4.996 1.00 0.00 H new ATOM 0 HA ARG A 25 8.255 -0.706 4.938 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.369 -3.093 5.127 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.111 -3.273 5.159 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.149 -2.703 7.368 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.448 -1.141 6.991 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.742 -1.976 8.347 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.177 -2.587 6.805 1.00 0.00 H new ATOM 0 HE ARG A 25 6.717 -4.246 8.840 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.836 -5.239 5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.456 -6.340 5.910 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.980 -5.042 8.817 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.845 -6.229 7.516 1.00 0.00 H new ATOM 419 N LYS A 26 6.748 -1.960 2.263 1.00 0.00 N ATOM 420 CA LYS A 26 6.966 -2.315 0.822 1.00 0.00 C ATOM 421 C LYS A 26 7.315 -1.054 -0.009 1.00 0.00 C ATOM 422 O LYS A 26 7.985 -1.162 -1.018 1.00 0.00 O ATOM 423 CB LYS A 26 5.688 -2.962 0.260 1.00 0.00 C ATOM 424 CG LYS A 26 6.044 -3.915 -0.892 1.00 0.00 C ATOM 425 CD LYS A 26 5.213 -3.567 -2.138 1.00 0.00 C ATOM 426 CE LYS A 26 6.024 -2.665 -3.082 1.00 0.00 C ATOM 427 NZ LYS A 26 5.499 -1.266 -3.030 1.00 0.00 N ATOM 0 H LYS A 26 5.770 -1.944 2.553 1.00 0.00 H new ATOM 0 HA LYS A 26 7.800 -3.014 0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.170 -3.509 1.048 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.005 -2.190 -0.094 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.107 -3.841 -1.121 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.854 -4.946 -0.594 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.922 -4.480 -2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.294 -3.062 -1.842 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.076 -2.678 -2.796 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.966 -3.046 -4.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.064 -0.660 -3.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.506 -1.256 -3.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.561 -0.908 -2.056 1.00 0.00 H new ATOM 441 N LYS A 27 6.858 0.131 0.394 1.00 0.00 N ATOM 442 CA LYS A 27 7.160 1.384 -0.391 1.00 0.00 C ATOM 443 C LYS A 27 8.655 1.777 -0.262 1.00 0.00 C ATOM 444 O LYS A 27 9.254 2.209 -1.232 1.00 0.00 O ATOM 445 CB LYS A 27 6.221 2.536 0.064 1.00 0.00 C ATOM 446 CG LYS A 27 6.823 3.358 1.221 1.00 0.00 C ATOM 447 CD LYS A 27 5.724 4.195 1.885 1.00 0.00 C ATOM 448 CE LYS A 27 6.101 4.586 3.327 1.00 0.00 C ATOM 449 NZ LYS A 27 7.519 5.071 3.409 1.00 0.00 N ATOM 0 H LYS A 27 6.292 0.276 1.230 1.00 0.00 H new ATOM 0 HA LYS A 27 6.972 1.190 -1.447 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.021 3.195 -0.781 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.263 2.119 0.377 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.280 2.693 1.954 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.613 4.009 0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.547 5.096 1.298 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.791 3.631 1.892 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.427 5.365 3.682 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.970 3.727 3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.667 5.559 4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.167 4.261 3.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.706 5.730 2.627 1.00 0.00 H new ATOM 463 N LEU A 28 9.257 1.628 0.917 1.00 0.00 N ATOM 464 CA LEU A 28 10.714 1.994 1.091 1.00 0.00 C ATOM 465 C LEU A 28 11.615 0.982 0.346 1.00 0.00 C ATOM 466 O LEU A 28 12.606 1.369 -0.251 1.00 0.00 O ATOM 467 CB LEU A 28 11.098 2.077 2.590 1.00 0.00 C ATOM 468 CG LEU A 28 10.824 0.749 3.327 1.00 0.00 C ATOM 469 CD1 LEU A 28 12.134 -0.022 3.525 1.00 0.00 C ATOM 470 CD2 LEU A 28 10.203 1.043 4.696 1.00 0.00 C ATOM 0 H LEU A 28 8.801 1.271 1.757 1.00 0.00 H new ATOM 0 HA LEU A 28 10.870 2.982 0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 28 12.154 2.332 2.681 1.00 0.00 H new ATOM 0 HB3 LEU A 28 10.534 2.880 3.066 1.00 0.00 H new ATOM 0 HG LEU A 28 10.138 0.148 2.730 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.930 -0.958 4.046 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.580 -0.237 2.554 1.00 0.00 H new ATOM 0 HD13 LEU A 28 12.824 0.580 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 28 10.009 0.105 5.217 1.00 0.00 H new ATOM 0 HD22 LEU A 28 10.891 1.650 5.285 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.266 1.584 4.562 1.00 0.00 H new ATOM 482 N GLN A 29 11.261 -0.299 0.351 1.00 0.00 N ATOM 483 CA GLN A 29 12.079 -1.328 -0.385 1.00 0.00 C ATOM 484 C GLN A 29 11.802 -1.242 -1.908 1.00 0.00 C ATOM 485 O GLN A 29 12.647 -1.622 -2.699 1.00 0.00 O ATOM 486 CB GLN A 29 11.763 -2.746 0.148 1.00 0.00 C ATOM 487 CG GLN A 29 10.373 -3.216 -0.315 1.00 0.00 C ATOM 488 CD GLN A 29 9.966 -4.484 0.444 1.00 0.00 C ATOM 489 OE1 GLN A 29 9.917 -5.553 -0.127 1.00 0.00 O ATOM 490 NE2 GLN A 29 9.662 -4.414 1.713 1.00 0.00 N ATOM 0 H GLN A 29 10.442 -0.669 0.834 1.00 0.00 H new ATOM 0 HA GLN A 29 13.136 -1.125 -0.214 1.00 0.00 H new ATOM 0 HB2 GLN A 29 12.522 -3.446 -0.201 1.00 0.00 H new ATOM 0 HB3 GLN A 29 11.806 -2.746 1.237 1.00 0.00 H new ATOM 0 HG2 GLN A 29 9.639 -2.429 -0.144 1.00 0.00 H new ATOM 0 HG3 GLN A 29 10.385 -3.413 -1.387 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.702 -3.518 2.198 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.385 -5.256 2.218 1.00 0.00 H new ATOM 499 N ASP A 30 10.625 -0.743 -2.314 1.00 0.00 N ATOM 500 CA ASP A 30 10.274 -0.618 -3.776 1.00 0.00 C ATOM 501 C ASP A 30 11.364 0.176 -4.517 1.00 0.00 C ATOM 502 O ASP A 30 11.909 1.132 -3.984 1.00 0.00 O ATOM 503 CB ASP A 30 8.923 0.102 -3.927 1.00 0.00 C ATOM 504 CG ASP A 30 8.300 -0.242 -5.285 1.00 0.00 C ATOM 505 OD1 ASP A 30 7.624 -1.252 -5.364 1.00 0.00 O ATOM 506 OD2 ASP A 30 8.511 0.511 -6.220 1.00 0.00 O ATOM 0 H ASP A 30 9.896 -0.418 -1.678 1.00 0.00 H new ATOM 0 HA ASP A 30 10.204 -1.617 -4.207 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.250 -0.195 -3.122 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.064 1.180 -3.844 1.00 0.00 H new ATOM 511 N VAL A 31 11.686 -0.243 -5.738 1.00 0.00 N ATOM 512 CA VAL A 31 12.757 0.414 -6.586 1.00 0.00 C ATOM 513 C VAL A 31 14.159 0.065 -6.026 1.00 0.00 C ATOM 514 O VAL A 31 14.960 -0.512 -6.735 1.00 0.00 O ATOM 515 CB VAL A 31 12.564 1.954 -6.667 1.00 0.00 C ATOM 516 CG1 VAL A 31 13.552 2.558 -7.670 1.00 0.00 C ATOM 517 CG2 VAL A 31 11.135 2.285 -7.122 1.00 0.00 C ATOM 0 H VAL A 31 11.235 -1.037 -6.192 1.00 0.00 H new ATOM 0 HA VAL A 31 12.670 0.026 -7.601 1.00 0.00 H new ATOM 0 HB VAL A 31 12.742 2.374 -5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.407 3.637 -7.718 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.572 2.342 -7.351 1.00 0.00 H new ATOM 0 HG13 VAL A 31 13.381 2.125 -8.655 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.011 3.367 -7.175 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.957 1.851 -8.106 1.00 0.00 H new ATOM 0 HG23 VAL A 31 10.421 1.873 -6.409 1.00 0.00 H new ATOM 527 N HIS A 32 14.450 0.388 -4.768 1.00 0.00 N ATOM 528 CA HIS A 32 15.796 0.059 -4.158 1.00 0.00 C ATOM 529 C HIS A 32 15.853 -1.460 -3.862 1.00 0.00 C ATOM 530 O HIS A 32 15.752 -1.900 -2.726 1.00 0.00 O ATOM 531 CB HIS A 32 16.001 0.874 -2.863 1.00 0.00 C ATOM 532 CG HIS A 32 15.834 2.346 -3.148 1.00 0.00 C ATOM 533 ND1 HIS A 32 14.749 3.069 -2.679 1.00 0.00 N ATOM 534 CD2 HIS A 32 16.596 3.234 -3.866 1.00 0.00 C ATOM 535 CE1 HIS A 32 14.887 4.333 -3.117 1.00 0.00 C ATOM 536 NE2 HIS A 32 15.996 4.488 -3.845 1.00 0.00 N ATOM 0 H HIS A 32 13.807 0.868 -4.138 1.00 0.00 H new ATOM 0 HA HIS A 32 16.594 0.320 -4.853 1.00 0.00 H new ATOM 0 HB2 HIS A 32 15.282 0.558 -2.107 1.00 0.00 H new ATOM 0 HB3 HIS A 32 16.995 0.684 -2.457 1.00 0.00 H new ATOM 0 HD2 HIS A 32 17.521 2.995 -4.370 1.00 0.00 H new ATOM 0 HE1 HIS A 32 14.186 5.127 -2.906 1.00 0.00 H new ATOM 0 HE2 HIS A 32 16.331 5.343 -4.290 1.00 0.00 H new ATOM 544 N ASN A 33 15.988 -2.248 -4.917 1.00 0.00 N ATOM 545 CA ASN A 33 16.028 -3.758 -4.826 1.00 0.00 C ATOM 546 C ASN A 33 16.123 -4.353 -6.259 1.00 0.00 C ATOM 547 O ASN A 33 16.842 -5.311 -6.484 1.00 0.00 O ATOM 548 CB ASN A 33 14.746 -4.304 -4.125 1.00 0.00 C ATOM 549 CG ASN A 33 13.512 -4.112 -5.026 1.00 0.00 C ATOM 550 OD1 ASN A 33 12.991 -5.063 -5.569 1.00 0.00 O ATOM 551 ND2 ASN A 33 13.028 -2.917 -5.214 1.00 0.00 N ATOM 0 H ASN A 33 16.075 -1.893 -5.869 1.00 0.00 H new ATOM 0 HA ASN A 33 16.898 -4.051 -4.238 1.00 0.00 H new ATOM 0 HB2 ASN A 33 14.874 -5.362 -3.894 1.00 0.00 H new ATOM 0 HB3 ASN A 33 14.595 -3.787 -3.177 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.215 -2.785 -5.815 1.00 0.00 H new ATOM 0 HD22 ASN A 33 13.462 -2.114 -4.760 1.00 0.00 H new ATOM 558 N PHE A 34 15.384 -3.784 -7.218 1.00 0.00 N ATOM 559 CA PHE A 34 15.394 -4.287 -8.622 1.00 0.00 C ATOM 560 C PHE A 34 16.178 -3.311 -9.502 1.00 0.00 C ATOM 561 O PHE A 34 17.365 -3.508 -9.691 1.00 0.00 O ATOM 562 CB PHE A 34 13.951 -4.411 -9.135 1.00 0.00 C ATOM 563 CG PHE A 34 13.976 -4.859 -10.591 1.00 0.00 C ATOM 564 CD1 PHE A 34 14.518 -6.104 -10.936 1.00 0.00 C ATOM 565 CD2 PHE A 34 13.475 -4.015 -11.590 1.00 0.00 C ATOM 566 CE1 PHE A 34 14.553 -6.506 -12.275 1.00 0.00 C ATOM 567 CE2 PHE A 34 13.509 -4.417 -12.929 1.00 0.00 C ATOM 568 CZ PHE A 34 14.045 -5.664 -13.271 1.00 0.00 C ATOM 0 H PHE A 34 14.773 -2.982 -7.064 1.00 0.00 H new ATOM 0 HA PHE A 34 15.869 -5.267 -8.658 1.00 0.00 H new ATOM 0 HB2 PHE A 34 13.397 -5.129 -8.530 1.00 0.00 H new ATOM 0 HB3 PHE A 34 13.436 -3.454 -9.045 1.00 0.00 H new ATOM 0 HD1 PHE A 34 14.909 -6.754 -10.167 1.00 0.00 H new ATOM 0 HD2 PHE A 34 13.062 -3.053 -11.326 1.00 0.00 H new ATOM 0 HE1 PHE A 34 14.972 -7.466 -12.540 1.00 0.00 H new ATOM 0 HE2 PHE A 34 13.122 -3.766 -13.699 1.00 0.00 H new ATOM 0 HZ PHE A 34 14.067 -5.977 -14.304 1.00 0.00 H new ATOM 578 N VAL A 35 15.512 -2.252 -10.016 1.00 0.00 N ATOM 579 CA VAL A 35 16.159 -1.204 -10.875 1.00 0.00 C ATOM 580 C VAL A 35 17.193 -1.856 -11.810 1.00 0.00 C ATOM 581 O VAL A 35 16.817 -2.729 -12.578 1.00 0.00 O ATOM 582 CB VAL A 35 16.727 -0.130 -9.927 1.00 0.00 C ATOM 583 CG1 VAL A 35 15.529 0.602 -9.331 1.00 0.00 C ATOM 584 CG2 VAL A 35 17.541 -0.778 -8.779 1.00 0.00 C ATOM 0 H VAL A 35 14.518 -2.090 -9.855 1.00 0.00 H new ATOM 0 HA VAL A 35 15.454 -0.713 -11.546 1.00 0.00 H new ATOM 0 HB VAL A 35 17.391 0.541 -10.472 1.00 0.00 H new ATOM 0 HG11 VAL A 35 15.879 1.377 -8.649 1.00 0.00 H new ATOM 0 HG12 VAL A 35 14.947 1.059 -10.131 1.00 0.00 H new ATOM 0 HG13 VAL A 35 14.904 -0.106 -8.786 1.00 0.00 H new ATOM 0 HG21 VAL A 35 17.931 0.001 -8.124 1.00 0.00 H new ATOM 0 HG22 VAL A 35 16.896 -1.444 -8.206 1.00 0.00 H new ATOM 0 HG23 VAL A 35 18.370 -1.348 -9.198 1.00 0.00 H new ATOM 594 N ALA A 36 18.475 -1.506 -11.726 1.00 0.00 N ATOM 595 CA ALA A 36 19.513 -2.178 -12.567 1.00 0.00 C ATOM 596 C ALA A 36 19.189 -2.073 -14.085 1.00 0.00 C ATOM 597 O ALA A 36 19.428 -3.001 -14.845 1.00 0.00 O ATOM 598 CB ALA A 36 19.546 -3.644 -12.104 1.00 0.00 C ATOM 0 H ALA A 36 18.833 -0.780 -11.105 1.00 0.00 H new ATOM 0 HA ALA A 36 20.483 -1.697 -12.443 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.289 -4.192 -12.683 1.00 0.00 H new ATOM 0 HB2 ALA A 36 19.807 -3.686 -11.047 1.00 0.00 H new ATOM 0 HB3 ALA A 36 18.565 -4.095 -12.253 1.00 0.00 H new ATOM 604 N LEU A 37 18.650 -0.942 -14.522 1.00 0.00 N ATOM 605 CA LEU A 37 18.303 -0.752 -15.972 1.00 0.00 C ATOM 606 C LEU A 37 18.647 0.687 -16.411 1.00 0.00 C ATOM 607 O LEU A 37 19.347 0.826 -17.400 1.00 0.00 O ATOM 608 CB LEU A 37 16.799 -1.019 -16.181 1.00 0.00 C ATOM 609 CG LEU A 37 16.586 -2.449 -16.710 1.00 0.00 C ATOM 610 CD1 LEU A 37 16.098 -3.358 -15.575 1.00 0.00 C ATOM 611 CD2 LEU A 37 15.538 -2.428 -17.828 1.00 0.00 C ATOM 612 OXT LEU A 37 18.208 1.623 -15.753 1.00 0.00 O ATOM 0 H LEU A 37 18.437 -0.142 -13.926 1.00 0.00 H new ATOM 0 HA LEU A 37 18.881 -1.453 -16.575 1.00 0.00 H new ATOM 0 HB2 LEU A 37 16.264 -0.887 -15.241 1.00 0.00 H new ATOM 0 HB3 LEU A 37 16.388 -0.297 -16.886 1.00 0.00 H new ATOM 0 HG LEU A 37 17.530 -2.832 -17.097 1.00 0.00 H new ATOM 0 HD11 LEU A 37 15.949 -4.368 -15.956 1.00 0.00 H new ATOM 0 HD12 LEU A 37 16.842 -3.377 -14.778 1.00 0.00 H new ATOM 0 HD13 LEU A 37 15.156 -2.976 -15.183 1.00 0.00 H new ATOM 0 HD21 LEU A 37 15.386 -3.440 -18.203 1.00 0.00 H new ATOM 0 HD22 LEU A 37 14.597 -2.041 -17.437 1.00 0.00 H new ATOM 0 HD23 LEU A 37 15.884 -1.788 -18.640 1.00 0.00 H new TER 624 LEU A 37