USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 312 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 5 GLN : amide:sc= 0.576 K(o=1.1,f=-0.2) USER MOD Set 1.2: A 9 ASN : amide:sc= 0.477 K(o=1.1,f=-0.2) USER MOD Single : A 1 VAL N :NH3+ -163:sc= -0.0604 (180deg=-0.491) USER MOD Single : A 2 SER OG : rot -91:sc= 0.352 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -139:sc= 0.99 (180deg=0.13) USER MOD Single : A 13 HIS : no HD1:sc= -4.18 K(o=-4.2,f=-2.1) USER MOD Single : A 15 ASN : amide:sc= -0.802 K(o=-0.8,f=-1.7) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -133:sc= 1.09 (180deg=-1.2) USER MOD Single : A 26 LYS NZ :NH3+ -114:sc= 0.141 (180deg=-0.179) USER MOD Single : A 28 GLN : amide:sc= -0.718 K(o=-0.72,f=-0.096) USER MOD Single : A 31 HIS : no HD1:sc= -0.31 K(o=-0.31,f=-1) USER MOD Single : A 32 ASN : amide:sc= -0.0246 X(o=-0.025,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.040 -14.682 -19.075 1.00 0.00 N ATOM 2 CA VAL A 1 10.848 -14.359 -18.215 1.00 0.00 C ATOM 3 C VAL A 1 9.684 -15.310 -18.573 1.00 0.00 C ATOM 4 O VAL A 1 9.452 -15.598 -19.738 1.00 0.00 O ATOM 5 CB VAL A 1 10.408 -12.888 -18.433 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.237 -12.538 -17.502 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.575 -11.934 -18.130 1.00 0.00 C ATOM 0 H1 VAL A 1 12.894 -14.261 -18.657 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.156 -15.714 -19.134 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.895 -14.295 -20.029 1.00 0.00 H new ATOM 0 HA VAL A 1 11.120 -14.490 -17.168 1.00 0.00 H new ATOM 0 HB VAL A 1 10.099 -12.778 -19.472 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.939 -11.503 -17.666 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.394 -13.196 -17.714 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.546 -12.667 -16.465 1.00 0.00 H new ATOM 0 HG21 VAL A 1 11.253 -10.904 -18.287 1.00 0.00 H new ATOM 0 HG22 VAL A 1 11.890 -12.062 -17.094 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.410 -12.158 -18.794 1.00 0.00 H new ATOM 19 N SER A 2 8.955 -15.788 -17.577 1.00 0.00 N ATOM 20 CA SER A 2 7.797 -16.716 -17.841 1.00 0.00 C ATOM 21 C SER A 2 6.543 -15.911 -18.236 1.00 0.00 C ATOM 22 O SER A 2 6.499 -14.697 -18.097 1.00 0.00 O ATOM 23 CB SER A 2 7.488 -17.541 -16.583 1.00 0.00 C ATOM 24 OG SER A 2 7.048 -18.839 -16.970 1.00 0.00 O ATOM 0 H SER A 2 9.115 -15.573 -16.593 1.00 0.00 H new ATOM 0 HA SER A 2 8.070 -17.382 -18.659 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.377 -17.617 -15.956 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.720 -17.046 -15.989 1.00 0.00 H new ATOM 0 HG SER A 2 6.073 -18.839 -17.064 1.00 0.00 H new ATOM 30 N GLU A 3 5.522 -16.597 -18.720 1.00 0.00 N ATOM 31 CA GLU A 3 4.239 -15.912 -19.132 1.00 0.00 C ATOM 32 C GLU A 3 3.503 -15.284 -17.924 1.00 0.00 C ATOM 33 O GLU A 3 2.732 -14.353 -18.087 1.00 0.00 O ATOM 34 CB GLU A 3 3.321 -16.915 -19.882 1.00 0.00 C ATOM 35 CG GLU A 3 2.569 -17.862 -18.913 1.00 0.00 C ATOM 36 CD GLU A 3 3.497 -18.980 -18.423 1.00 0.00 C ATOM 37 OE1 GLU A 3 3.678 -19.940 -19.153 1.00 0.00 O ATOM 38 OE2 GLU A 3 4.014 -18.856 -17.324 1.00 0.00 O ATOM 0 H GLU A 3 5.522 -17.609 -18.848 1.00 0.00 H new ATOM 0 HA GLU A 3 4.496 -15.094 -19.805 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.597 -16.363 -20.482 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.921 -17.507 -20.572 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.192 -17.295 -18.062 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.704 -18.294 -19.416 1.00 0.00 H new ATOM 45 N ILE A 4 3.748 -15.785 -16.736 1.00 0.00 N ATOM 46 CA ILE A 4 3.091 -15.244 -15.499 1.00 0.00 C ATOM 47 C ILE A 4 4.166 -14.752 -14.512 1.00 0.00 C ATOM 48 O ILE A 4 5.212 -15.367 -14.351 1.00 0.00 O ATOM 49 CB ILE A 4 2.194 -16.340 -14.868 1.00 0.00 C ATOM 50 CG1 ILE A 4 1.280 -15.736 -13.762 1.00 0.00 C ATOM 51 CG2 ILE A 4 3.031 -17.514 -14.319 1.00 0.00 C ATOM 52 CD1 ILE A 4 2.015 -15.558 -12.417 1.00 0.00 C ATOM 0 H ILE A 4 4.388 -16.561 -16.567 1.00 0.00 H new ATOM 0 HA ILE A 4 2.458 -14.394 -15.754 1.00 0.00 H new ATOM 0 HB ILE A 4 1.556 -16.739 -15.656 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.902 -14.770 -14.096 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.415 -16.384 -13.616 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.368 -18.262 -13.885 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.603 -17.964 -15.130 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.714 -17.147 -13.553 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.331 -15.134 -11.682 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.370 -16.527 -12.065 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.864 -14.888 -12.552 1.00 0.00 H new ATOM 64 N GLN A 5 3.894 -13.643 -13.853 1.00 0.00 N ATOM 65 CA GLN A 5 4.862 -13.069 -12.855 1.00 0.00 C ATOM 66 C GLN A 5 4.122 -12.080 -11.928 1.00 0.00 C ATOM 67 O GLN A 5 3.903 -12.377 -10.767 1.00 0.00 O ATOM 68 CB GLN A 5 6.021 -12.358 -13.595 1.00 0.00 C ATOM 69 CG GLN A 5 7.370 -12.744 -12.965 1.00 0.00 C ATOM 70 CD GLN A 5 7.494 -12.139 -11.559 1.00 0.00 C ATOM 71 OE1 GLN A 5 7.525 -12.860 -10.585 1.00 0.00 O ATOM 72 NE2 GLN A 5 7.564 -10.843 -11.405 1.00 0.00 N ATOM 0 H GLN A 5 3.034 -13.107 -13.966 1.00 0.00 H new ATOM 0 HA GLN A 5 5.281 -13.873 -12.249 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.012 -12.633 -14.650 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.885 -11.278 -13.546 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.456 -13.829 -12.910 1.00 0.00 H new ATOM 0 HG3 GLN A 5 8.187 -12.391 -13.594 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.538 -10.230 -12.220 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.644 -10.444 -10.470 1.00 0.00 H new ATOM 81 N LEU A 6 3.723 -10.922 -12.441 1.00 0.00 N ATOM 82 CA LEU A 6 2.982 -9.896 -11.610 1.00 0.00 C ATOM 83 C LEU A 6 1.616 -10.447 -11.138 1.00 0.00 C ATOM 84 O LEU A 6 1.128 -10.043 -10.099 1.00 0.00 O ATOM 85 CB LEU A 6 2.759 -8.619 -12.451 1.00 0.00 C ATOM 86 CG LEU A 6 3.830 -7.546 -12.151 1.00 0.00 C ATOM 87 CD1 LEU A 6 3.653 -7.011 -10.726 1.00 0.00 C ATOM 88 CD2 LEU A 6 5.243 -8.129 -12.309 1.00 0.00 C ATOM 0 H LEU A 6 3.882 -10.644 -13.409 1.00 0.00 H new ATOM 0 HA LEU A 6 3.583 -9.664 -10.730 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.783 -8.872 -13.511 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.769 -8.214 -12.243 1.00 0.00 H new ATOM 0 HG LEU A 6 3.705 -6.731 -12.863 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.412 -6.256 -10.524 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.663 -6.567 -10.625 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.758 -7.830 -10.014 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.981 -7.357 -12.093 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.373 -8.960 -11.616 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.378 -8.485 -13.331 1.00 0.00 H new ATOM 100 N MET A 7 1.009 -11.377 -11.875 1.00 0.00 N ATOM 101 CA MET A 7 -0.309 -11.971 -11.438 1.00 0.00 C ATOM 102 C MET A 7 -0.120 -12.657 -10.066 1.00 0.00 C ATOM 103 O MET A 7 -0.964 -12.539 -9.193 1.00 0.00 O ATOM 104 CB MET A 7 -0.789 -13.002 -12.475 1.00 0.00 C ATOM 105 CG MET A 7 -2.312 -13.138 -12.403 1.00 0.00 C ATOM 106 SD MET A 7 -2.856 -14.425 -13.553 1.00 0.00 S ATOM 107 CE MET A 7 -4.603 -14.425 -13.080 1.00 0.00 C ATOM 0 H MET A 7 1.373 -11.744 -12.754 1.00 0.00 H new ATOM 0 HA MET A 7 -1.057 -11.182 -11.355 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.489 -12.692 -13.476 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.319 -13.967 -12.286 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.618 -13.389 -11.387 1.00 0.00 H new ATOM 0 HG3 MET A 7 -2.785 -12.188 -12.653 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.141 -15.161 -13.677 1.00 0.00 H new ATOM 0 HE2 MET A 7 -4.694 -14.677 -12.023 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.027 -13.436 -13.255 1.00 0.00 H new ATOM 117 N HIS A 8 1.008 -13.331 -9.868 1.00 0.00 N ATOM 118 CA HIS A 8 1.304 -13.989 -8.555 1.00 0.00 C ATOM 119 C HIS A 8 1.734 -12.904 -7.544 1.00 0.00 C ATOM 120 O HIS A 8 1.262 -12.891 -6.422 1.00 0.00 O ATOM 121 CB HIS A 8 2.436 -15.019 -8.737 1.00 0.00 C ATOM 122 CG HIS A 8 2.652 -15.775 -7.452 1.00 0.00 C ATOM 123 ND1 HIS A 8 1.820 -16.806 -7.051 1.00 0.00 N ATOM 124 CD2 HIS A 8 3.593 -15.644 -6.461 1.00 0.00 C ATOM 125 CE1 HIS A 8 2.270 -17.251 -5.864 1.00 0.00 C ATOM 126 NE2 HIS A 8 3.351 -16.576 -5.459 1.00 0.00 N ATOM 0 H HIS A 8 1.735 -13.448 -10.574 1.00 0.00 H new ATOM 0 HA HIS A 8 0.417 -14.504 -8.186 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.183 -15.712 -9.539 1.00 0.00 H new ATOM 0 HB3 HIS A 8 3.356 -14.513 -9.031 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.399 -14.925 -6.460 1.00 0.00 H new ATOM 0 HE1 HIS A 8 1.814 -18.055 -5.306 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.883 -16.715 -4.600 1.00 0.00 H new ATOM 134 N ASN A 9 2.608 -11.988 -7.951 1.00 0.00 N ATOM 135 CA ASN A 9 3.063 -10.881 -7.038 1.00 0.00 C ATOM 136 C ASN A 9 2.446 -9.556 -7.512 1.00 0.00 C ATOM 137 O ASN A 9 3.042 -8.817 -8.287 1.00 0.00 O ATOM 138 CB ASN A 9 4.608 -10.750 -6.990 1.00 0.00 C ATOM 139 CG ASN A 9 5.276 -11.227 -8.287 1.00 0.00 C ATOM 140 OD1 ASN A 9 5.476 -10.452 -9.201 1.00 0.00 O ATOM 141 ND2 ASN A 9 5.635 -12.478 -8.403 1.00 0.00 N ATOM 0 H ASN A 9 3.023 -11.967 -8.883 1.00 0.00 H new ATOM 0 HA ASN A 9 2.729 -11.122 -6.029 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.876 -9.709 -6.808 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.993 -11.330 -6.151 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.083 -12.803 -9.260 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.468 -13.130 -7.636 1.00 0.00 H new ATOM 148 N LEU A 10 1.247 -9.253 -7.048 1.00 0.00 N ATOM 149 CA LEU A 10 0.560 -7.981 -7.456 1.00 0.00 C ATOM 150 C LEU A 10 1.200 -6.784 -6.758 1.00 0.00 C ATOM 151 O LEU A 10 1.647 -6.875 -5.634 1.00 0.00 O ATOM 152 CB LEU A 10 -0.942 -8.062 -7.131 1.00 0.00 C ATOM 153 CG LEU A 10 -1.762 -7.510 -8.307 1.00 0.00 C ATOM 154 CD1 LEU A 10 -2.028 -8.627 -9.321 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.098 -6.965 -7.788 1.00 0.00 C ATOM 0 H LEU A 10 0.716 -9.837 -6.402 1.00 0.00 H new ATOM 0 HA LEU A 10 0.674 -7.849 -8.532 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.225 -9.096 -6.933 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.158 -7.493 -6.227 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.203 -6.709 -8.790 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.610 -8.232 -10.154 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.079 -9.014 -9.693 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.584 -9.431 -8.839 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.680 -6.573 -8.622 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.654 -7.767 -7.303 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.911 -6.167 -7.070 1.00 0.00 H new ATOM 167 N GLY A 11 1.292 -5.670 -7.456 1.00 0.00 N ATOM 168 CA GLY A 11 1.958 -4.465 -6.876 1.00 0.00 C ATOM 169 C GLY A 11 3.463 -4.442 -7.266 1.00 0.00 C ATOM 170 O GLY A 11 4.103 -3.439 -7.057 1.00 0.00 O ATOM 0 H GLY A 11 0.932 -5.549 -8.403 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.468 -3.561 -7.237 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.856 -4.471 -5.791 1.00 0.00 H new ATOM 174 N LYS A 12 4.012 -5.563 -7.793 1.00 0.00 N ATOM 175 CA LYS A 12 5.478 -5.722 -8.185 1.00 0.00 C ATOM 176 C LYS A 12 6.302 -6.229 -6.961 1.00 0.00 C ATOM 177 O LYS A 12 7.499 -6.008 -6.869 1.00 0.00 O ATOM 178 CB LYS A 12 6.073 -4.422 -8.837 1.00 0.00 C ATOM 179 CG LYS A 12 6.705 -3.448 -7.811 1.00 0.00 C ATOM 180 CD LYS A 12 8.214 -3.320 -8.060 1.00 0.00 C ATOM 181 CE LYS A 12 8.905 -2.799 -6.793 1.00 0.00 C ATOM 182 NZ LYS A 12 9.253 -3.945 -5.898 1.00 0.00 N ATOM 0 H LYS A 12 3.463 -6.405 -7.969 1.00 0.00 H new ATOM 0 HA LYS A 12 5.545 -6.479 -8.967 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.829 -4.706 -9.569 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.283 -3.903 -9.379 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.232 -2.469 -7.889 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.526 -3.809 -6.798 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.629 -4.288 -8.341 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.399 -2.641 -8.892 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.806 -2.248 -7.060 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.249 -2.103 -6.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.054 -3.687 -4.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.684 -4.775 -6.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.263 -4.171 -6.000 1.00 0.00 H new ATOM 196 N HIS A 13 5.658 -6.924 -6.020 1.00 0.00 N ATOM 197 CA HIS A 13 6.376 -7.439 -4.797 1.00 0.00 C ATOM 198 C HIS A 13 5.457 -8.400 -3.994 1.00 0.00 C ATOM 199 O HIS A 13 5.627 -9.605 -4.056 1.00 0.00 O ATOM 200 CB HIS A 13 6.858 -6.263 -3.885 1.00 0.00 C ATOM 201 CG HIS A 13 5.962 -5.020 -3.950 1.00 0.00 C ATOM 202 ND1 HIS A 13 6.389 -3.803 -3.440 1.00 0.00 N ATOM 203 CD2 HIS A 13 4.678 -4.787 -4.424 1.00 0.00 C ATOM 204 CE1 HIS A 13 5.395 -2.914 -3.608 1.00 0.00 C ATOM 205 NE2 HIS A 13 4.332 -3.459 -4.200 1.00 0.00 N ATOM 0 H HIS A 13 4.664 -7.152 -6.056 1.00 0.00 H new ATOM 0 HA HIS A 13 7.256 -7.989 -5.132 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.905 -6.612 -2.853 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.871 -5.984 -4.174 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.045 -5.524 -4.895 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.451 -1.880 -3.300 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.453 -3.000 -4.438 1.00 0.00 H new ATOM 213 N LEU A 14 4.493 -7.868 -3.248 1.00 0.00 N ATOM 214 CA LEU A 14 3.544 -8.709 -2.433 1.00 0.00 C ATOM 215 C LEU A 14 2.676 -9.589 -3.342 1.00 0.00 C ATOM 216 O LEU A 14 2.478 -9.279 -4.501 1.00 0.00 O ATOM 217 CB LEU A 14 2.605 -7.775 -1.628 1.00 0.00 C ATOM 218 CG LEU A 14 1.790 -6.863 -2.582 1.00 0.00 C ATOM 219 CD1 LEU A 14 0.283 -7.118 -2.447 1.00 0.00 C ATOM 220 CD2 LEU A 14 2.060 -5.370 -2.294 1.00 0.00 C ATOM 0 H LEU A 14 4.327 -6.864 -3.174 1.00 0.00 H new ATOM 0 HA LEU A 14 4.130 -9.344 -1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.926 -8.371 -1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.192 -7.162 -0.944 1.00 0.00 H new ATOM 0 HG LEU A 14 2.111 -7.105 -3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.259 -6.463 -3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.066 -8.158 -2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.030 -6.915 -1.423 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.475 -4.756 -2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.776 -5.140 -1.267 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.120 -5.159 -2.433 1.00 0.00 H new ATOM 232 N ASN A 15 2.103 -10.644 -2.801 1.00 0.00 N ATOM 233 CA ASN A 15 1.179 -11.504 -3.618 1.00 0.00 C ATOM 234 C ASN A 15 -0.182 -10.768 -3.709 1.00 0.00 C ATOM 235 O ASN A 15 -0.752 -10.665 -4.778 1.00 0.00 O ATOM 236 CB ASN A 15 1.027 -12.924 -3.008 1.00 0.00 C ATOM 237 CG ASN A 15 0.440 -12.889 -1.583 1.00 0.00 C ATOM 238 OD1 ASN A 15 -0.762 -12.863 -1.411 1.00 0.00 O ATOM 239 ND2 ASN A 15 1.236 -12.899 -0.551 1.00 0.00 N ATOM 0 H ASN A 15 2.234 -10.945 -1.835 1.00 0.00 H new ATOM 0 HA ASN A 15 1.590 -11.655 -4.616 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.383 -13.525 -3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.001 -13.413 -2.986 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.848 -12.885 0.392 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.247 -12.921 -0.687 1.00 0.00 H new ATOM 246 N SER A 16 -0.641 -10.220 -2.577 1.00 0.00 N ATOM 247 CA SER A 16 -1.919 -9.414 -2.453 1.00 0.00 C ATOM 248 C SER A 16 -2.451 -9.606 -1.043 1.00 0.00 C ATOM 249 O SER A 16 -2.538 -8.655 -0.348 1.00 0.00 O ATOM 250 CB SER A 16 -3.003 -9.782 -3.489 1.00 0.00 C ATOM 251 OG SER A 16 -4.203 -9.063 -3.209 1.00 0.00 O ATOM 0 H SER A 16 -0.145 -10.311 -1.690 1.00 0.00 H new ATOM 0 HA SER A 16 -1.676 -8.371 -2.657 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.653 -9.547 -4.494 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.196 -10.854 -3.462 1.00 0.00 H new ATOM 0 HG SER A 16 -4.887 -9.299 -3.870 1.00 0.00 H new ATOM 257 N MET A 17 -2.730 -10.815 -0.568 1.00 0.00 N ATOM 258 CA MET A 17 -3.158 -10.952 0.890 1.00 0.00 C ATOM 259 C MET A 17 -2.026 -10.378 1.776 1.00 0.00 C ATOM 260 O MET A 17 -2.272 -9.778 2.809 1.00 0.00 O ATOM 261 CB MET A 17 -3.430 -12.420 1.249 1.00 0.00 C ATOM 262 CG MET A 17 -4.903 -12.755 0.993 1.00 0.00 C ATOM 263 SD MET A 17 -5.897 -12.259 2.423 1.00 0.00 S ATOM 264 CE MET A 17 -7.343 -13.290 2.071 1.00 0.00 C ATOM 0 H MET A 17 -2.684 -11.684 -1.100 1.00 0.00 H new ATOM 0 HA MET A 17 -4.084 -10.402 1.056 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.791 -13.073 0.655 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.184 -12.599 2.296 1.00 0.00 H new ATOM 0 HG2 MET A 17 -5.253 -12.240 0.098 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.017 -13.824 0.811 1.00 0.00 H new ATOM 0 HE1 MET A 17 -8.096 -13.137 2.844 1.00 0.00 H new ATOM 0 HE2 MET A 17 -7.758 -13.015 1.101 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.047 -14.339 2.055 1.00 0.00 H new ATOM 274 N GLU A 18 -0.804 -10.489 1.287 1.00 0.00 N ATOM 275 CA GLU A 18 0.411 -9.893 1.942 1.00 0.00 C ATOM 276 C GLU A 18 0.198 -8.384 2.134 1.00 0.00 C ATOM 277 O GLU A 18 0.494 -7.809 3.167 1.00 0.00 O ATOM 278 CB GLU A 18 1.604 -10.035 0.960 1.00 0.00 C ATOM 279 CG GLU A 18 2.737 -10.861 1.569 1.00 0.00 C ATOM 280 CD GLU A 18 3.959 -10.763 0.649 1.00 0.00 C ATOM 281 OE1 GLU A 18 4.039 -11.547 -0.285 1.00 0.00 O ATOM 282 OE2 GLU A 18 4.778 -9.890 0.876 1.00 0.00 O ATOM 0 H GLU A 18 -0.595 -10.991 0.424 1.00 0.00 H new ATOM 0 HA GLU A 18 0.591 -10.392 2.894 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.263 -10.507 0.038 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.976 -9.046 0.693 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.982 -10.492 2.565 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.430 -11.901 1.681 1.00 0.00 H new ATOM 289 N ARG A 19 -0.267 -7.776 1.077 1.00 0.00 N ATOM 290 CA ARG A 19 -0.486 -6.310 0.988 1.00 0.00 C ATOM 291 C ARG A 19 -1.755 -6.036 0.194 1.00 0.00 C ATOM 292 O ARG A 19 -1.756 -5.523 -0.914 1.00 0.00 O ATOM 293 CB ARG A 19 0.695 -5.766 0.264 1.00 0.00 C ATOM 294 CG ARG A 19 1.789 -5.341 1.244 1.00 0.00 C ATOM 295 CD ARG A 19 2.718 -6.537 1.463 1.00 0.00 C ATOM 296 NE ARG A 19 4.146 -6.088 1.469 1.00 0.00 N ATOM 297 CZ ARG A 19 4.834 -6.051 0.353 1.00 0.00 C ATOM 298 NH1 ARG A 19 5.491 -7.114 -0.044 1.00 0.00 N ATOM 299 NH2 ARG A 19 4.856 -4.955 -0.364 1.00 0.00 N ATOM 0 H ARG A 19 -0.517 -8.273 0.222 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.597 -5.852 1.971 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.086 -6.520 -0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.393 -4.912 -0.342 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.347 -4.493 0.848 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.351 -5.021 2.189 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.478 -7.025 2.408 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.564 -7.275 0.676 1.00 0.00 H new ATOM 0 HE ARG A 19 4.586 -5.809 2.346 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.466 -7.967 0.515 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.027 -7.088 -0.912 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.339 -4.132 -0.054 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.390 -4.924 -1.232 1.00 0.00 H new ATOM 313 N VAL A 20 -2.835 -6.396 0.773 1.00 0.00 N ATOM 314 CA VAL A 20 -4.161 -6.172 0.124 1.00 0.00 C ATOM 315 C VAL A 20 -4.631 -4.807 0.599 1.00 0.00 C ATOM 316 O VAL A 20 -5.057 -3.976 -0.177 1.00 0.00 O ATOM 317 CB VAL A 20 -5.130 -7.315 0.486 1.00 0.00 C ATOM 318 CG1 VAL A 20 -5.498 -7.334 1.975 1.00 0.00 C ATOM 319 CG2 VAL A 20 -6.399 -7.225 -0.368 1.00 0.00 C ATOM 0 H VAL A 20 -2.876 -6.847 1.687 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.106 -6.179 -0.965 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.609 -8.249 0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.182 -8.160 2.170 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.595 -7.463 2.571 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.979 -6.393 2.243 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.075 -8.038 -0.102 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.892 -6.270 -0.188 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -6.134 -7.303 -1.422 1.00 0.00 H new ATOM 329 N GLU A 21 -4.420 -4.569 1.869 1.00 0.00 N ATOM 330 CA GLU A 21 -4.681 -3.211 2.477 1.00 0.00 C ATOM 331 C GLU A 21 -3.816 -2.188 1.684 1.00 0.00 C ATOM 332 O GLU A 21 -4.238 -1.089 1.434 1.00 0.00 O ATOM 333 CB GLU A 21 -4.281 -3.196 3.964 1.00 0.00 C ATOM 334 CG GLU A 21 -5.528 -2.986 4.835 1.00 0.00 C ATOM 335 CD GLU A 21 -6.031 -1.540 4.695 1.00 0.00 C ATOM 336 OE1 GLU A 21 -5.571 -0.698 5.446 1.00 0.00 O ATOM 337 OE2 GLU A 21 -6.867 -1.304 3.837 1.00 0.00 O ATOM 0 H GLU A 21 -4.072 -5.265 2.528 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.741 -2.962 2.419 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.795 -4.135 4.229 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.559 -2.400 4.148 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.311 -3.683 4.537 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.293 -3.198 5.878 1.00 0.00 H new ATOM 344 N TRP A 22 -2.636 -2.624 1.226 1.00 0.00 N ATOM 345 CA TRP A 22 -1.709 -1.808 0.341 1.00 0.00 C ATOM 346 C TRP A 22 -2.520 -1.333 -0.863 1.00 0.00 C ATOM 347 O TRP A 22 -2.662 -0.152 -1.113 1.00 0.00 O ATOM 348 CB TRP A 22 -0.638 -2.819 -0.124 1.00 0.00 C ATOM 349 CG TRP A 22 0.476 -2.297 -1.023 1.00 0.00 C ATOM 350 CD1 TRP A 22 1.778 -2.511 -0.758 1.00 0.00 C ATOM 351 CD2 TRP A 22 0.456 -1.616 -2.337 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.556 -1.938 -1.737 1.00 0.00 N ATOM 353 CE2 TRP A 22 1.798 -1.382 -2.733 1.00 0.00 C ATOM 354 CE3 TRP A 22 -0.554 -1.151 -3.199 1.00 0.00 C ATOM 355 CZ2 TRP A 22 2.117 -0.727 -3.920 1.00 0.00 C ATOM 356 CZ3 TRP A 22 -0.235 -0.499 -4.398 1.00 0.00 C ATOM 357 CH2 TRP A 22 1.098 -0.285 -4.756 1.00 0.00 C ATOM 0 H TRP A 22 -2.271 -3.551 1.443 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.270 -0.943 0.839 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -0.178 -3.255 0.763 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -1.145 -3.628 -0.651 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.156 -3.052 0.097 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.576 -1.928 -1.723 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.590 -1.299 -2.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.150 -0.563 -4.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -1.026 -0.159 -5.050 1.00 0.00 H new ATOM 0 HH2 TRP A 22 1.336 0.222 -5.679 1.00 0.00 H new ATOM 368 N LEU A 23 -3.066 -2.300 -1.578 1.00 0.00 N ATOM 369 CA LEU A 23 -3.931 -2.047 -2.790 1.00 0.00 C ATOM 370 C LEU A 23 -5.095 -1.135 -2.398 1.00 0.00 C ATOM 371 O LEU A 23 -5.430 -0.195 -3.099 1.00 0.00 O ATOM 372 CB LEU A 23 -4.523 -3.388 -3.265 1.00 0.00 C ATOM 373 CG LEU A 23 -3.418 -4.393 -3.581 1.00 0.00 C ATOM 374 CD1 LEU A 23 -3.982 -5.804 -3.426 1.00 0.00 C ATOM 375 CD2 LEU A 23 -2.930 -4.163 -5.009 1.00 0.00 C ATOM 0 H LEU A 23 -2.943 -3.289 -1.363 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.332 -1.585 -3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.179 -3.793 -2.494 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.136 -3.225 -4.152 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.577 -4.268 -2.899 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.203 -6.534 -3.649 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.331 -5.946 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.815 -5.941 -4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.140 -4.877 -5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.759 -4.299 -5.703 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.541 -3.149 -5.102 1.00 0.00 H new ATOM 387 N ARG A 24 -5.699 -1.440 -1.275 1.00 0.00 N ATOM 388 CA ARG A 24 -6.876 -0.637 -0.766 1.00 0.00 C ATOM 389 C ARG A 24 -6.461 0.818 -0.437 1.00 0.00 C ATOM 390 O ARG A 24 -7.123 1.758 -0.852 1.00 0.00 O ATOM 391 CB ARG A 24 -7.453 -1.304 0.493 1.00 0.00 C ATOM 392 CG ARG A 24 -8.985 -1.306 0.418 1.00 0.00 C ATOM 393 CD ARG A 24 -9.578 -1.646 1.790 1.00 0.00 C ATOM 394 NE ARG A 24 -9.628 -3.131 1.964 1.00 0.00 N ATOM 395 CZ ARG A 24 -8.768 -3.736 2.744 1.00 0.00 C ATOM 396 NH1 ARG A 24 -8.946 -3.730 4.042 1.00 0.00 N ATOM 397 NH2 ARG A 24 -7.732 -4.345 2.223 1.00 0.00 N ATOM 0 H ARG A 24 -5.429 -2.220 -0.676 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.633 -0.609 -1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.082 -2.325 0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.123 -0.769 1.384 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.342 -0.330 0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.320 -2.033 -0.322 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.974 -1.198 2.579 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.580 -1.226 1.878 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.336 -3.675 1.472 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.754 -3.254 4.444 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.277 -4.201 4.651 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.597 -4.347 1.212 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.060 -4.817 2.828 1.00 0.00 H new ATOM 411 N LYS A 25 -5.380 0.999 0.303 1.00 0.00 N ATOM 412 CA LYS A 25 -4.897 2.373 0.684 1.00 0.00 C ATOM 413 C LYS A 25 -4.414 3.143 -0.547 1.00 0.00 C ATOM 414 O LYS A 25 -4.667 4.325 -0.669 1.00 0.00 O ATOM 415 CB LYS A 25 -3.754 2.255 1.712 1.00 0.00 C ATOM 416 CG LYS A 25 -3.781 3.457 2.671 1.00 0.00 C ATOM 417 CD LYS A 25 -2.826 4.551 2.166 1.00 0.00 C ATOM 418 CE LYS A 25 -3.425 5.946 2.418 1.00 0.00 C ATOM 419 NZ LYS A 25 -4.547 6.221 1.461 1.00 0.00 N ATOM 0 H LYS A 25 -4.805 0.237 0.663 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.729 2.922 1.126 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.855 1.328 2.276 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.794 2.212 1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.794 3.852 2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.489 3.141 3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.864 4.465 2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.639 4.416 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.790 6.011 3.443 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.651 6.705 2.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.430 7.170 1.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.535 5.513 0.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.455 6.171 1.966 1.00 0.00 H new ATOM 433 N LYS A 26 -3.744 2.473 -1.451 1.00 0.00 N ATOM 434 CA LYS A 26 -3.237 3.135 -2.713 1.00 0.00 C ATOM 435 C LYS A 26 -4.408 3.668 -3.550 1.00 0.00 C ATOM 436 O LYS A 26 -4.310 4.720 -4.161 1.00 0.00 O ATOM 437 CB LYS A 26 -2.381 2.152 -3.526 1.00 0.00 C ATOM 438 CG LYS A 26 -0.896 2.491 -3.323 1.00 0.00 C ATOM 439 CD LYS A 26 -0.434 2.022 -1.930 1.00 0.00 C ATOM 440 CE LYS A 26 0.883 2.707 -1.547 1.00 0.00 C ATOM 441 NZ LYS A 26 0.633 4.137 -1.184 1.00 0.00 N ATOM 0 H LYS A 26 -3.519 1.481 -1.375 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.610 3.982 -2.434 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.580 1.128 -3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.640 2.213 -4.583 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.296 2.010 -4.095 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.743 3.565 -3.423 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.200 2.251 -1.189 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.303 0.940 -1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.342 2.186 -0.707 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.585 2.652 -2.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.088 4.757 -1.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.391 4.319 -1.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.027 4.330 -0.241 1.00 0.00 H new ATOM 455 N LEU A 27 -5.523 2.981 -3.517 1.00 0.00 N ATOM 456 CA LEU A 27 -6.753 3.456 -4.236 1.00 0.00 C ATOM 457 C LEU A 27 -7.283 4.698 -3.488 1.00 0.00 C ATOM 458 O LEU A 27 -7.626 5.694 -4.097 1.00 0.00 O ATOM 459 CB LEU A 27 -7.826 2.350 -4.237 1.00 0.00 C ATOM 460 CG LEU A 27 -7.934 1.730 -5.638 1.00 0.00 C ATOM 461 CD1 LEU A 27 -6.901 0.606 -5.790 1.00 0.00 C ATOM 462 CD2 LEU A 27 -9.341 1.158 -5.831 1.00 0.00 C ATOM 0 H LEU A 27 -5.638 2.100 -3.017 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.516 3.703 -5.271 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.569 1.581 -3.508 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.789 2.764 -3.938 1.00 0.00 H new ATOM 0 HG LEU A 27 -7.743 2.497 -6.388 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -6.982 0.170 -6.786 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.899 1.012 -5.652 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.087 -0.163 -5.040 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.421 0.717 -6.825 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.529 0.393 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.076 1.957 -5.728 1.00 0.00 H new ATOM 474 N GLN A 28 -7.304 4.640 -2.159 1.00 0.00 N ATOM 475 CA GLN A 28 -7.762 5.804 -1.324 1.00 0.00 C ATOM 476 C GLN A 28 -6.794 7.003 -1.454 1.00 0.00 C ATOM 477 O GLN A 28 -7.194 8.142 -1.271 1.00 0.00 O ATOM 478 CB GLN A 28 -7.867 5.346 0.149 1.00 0.00 C ATOM 479 CG GLN A 28 -8.427 6.467 1.044 1.00 0.00 C ATOM 480 CD GLN A 28 -9.894 6.755 0.686 1.00 0.00 C ATOM 481 OE1 GLN A 28 -10.794 6.181 1.260 1.00 0.00 O ATOM 482 NE2 GLN A 28 -10.175 7.628 -0.245 1.00 0.00 N ATOM 0 H GLN A 28 -7.018 3.822 -1.620 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.737 6.137 -1.678 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.511 4.469 0.215 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.883 5.046 0.510 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.352 6.176 2.092 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -7.831 7.372 0.921 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -9.422 8.115 -0.732 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.147 7.823 -0.485 1.00 0.00 H new ATOM 491 N ASP A 29 -5.545 6.749 -1.783 1.00 0.00 N ATOM 492 CA ASP A 29 -4.524 7.846 -1.951 1.00 0.00 C ATOM 493 C ASP A 29 -4.944 8.778 -3.092 1.00 0.00 C ATOM 494 O ASP A 29 -5.087 9.974 -2.905 1.00 0.00 O ATOM 495 CB ASP A 29 -3.133 7.247 -2.260 1.00 0.00 C ATOM 496 CG ASP A 29 -2.408 6.847 -0.967 1.00 0.00 C ATOM 497 OD1 ASP A 29 -2.184 7.710 -0.133 1.00 0.00 O ATOM 498 OD2 ASP A 29 -2.075 5.682 -0.839 1.00 0.00 O ATOM 0 H ASP A 29 -5.181 5.810 -1.946 1.00 0.00 H new ATOM 0 HA ASP A 29 -4.467 8.411 -1.021 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.243 6.375 -2.904 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.533 7.974 -2.808 1.00 0.00 H new ATOM 503 N VAL A 30 -5.155 8.216 -4.253 1.00 0.00 N ATOM 504 CA VAL A 30 -5.588 9.025 -5.463 1.00 0.00 C ATOM 505 C VAL A 30 -6.989 9.642 -5.263 1.00 0.00 C ATOM 506 O VAL A 30 -7.302 10.671 -5.840 1.00 0.00 O ATOM 507 CB VAL A 30 -5.565 8.162 -6.752 1.00 0.00 C ATOM 508 CG1 VAL A 30 -4.127 7.728 -7.058 1.00 0.00 C ATOM 509 CG2 VAL A 30 -6.445 6.910 -6.597 1.00 0.00 C ATOM 0 H VAL A 30 -5.048 7.217 -4.430 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.871 9.838 -5.576 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.957 8.766 -7.570 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.115 7.122 -7.964 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.504 8.610 -7.203 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.739 7.143 -6.225 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.410 6.324 -7.516 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.076 6.307 -5.768 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.474 7.211 -6.398 1.00 0.00 H new ATOM 519 N HIS A 31 -7.807 9.031 -4.441 1.00 0.00 N ATOM 520 CA HIS A 31 -9.191 9.562 -4.161 1.00 0.00 C ATOM 521 C HIS A 31 -9.147 10.683 -3.089 1.00 0.00 C ATOM 522 O HIS A 31 -10.097 11.438 -2.959 1.00 0.00 O ATOM 523 CB HIS A 31 -10.099 8.421 -3.658 1.00 0.00 C ATOM 524 CG HIS A 31 -10.238 7.321 -4.693 1.00 0.00 C ATOM 525 ND1 HIS A 31 -9.991 7.510 -6.050 1.00 0.00 N ATOM 526 CD2 HIS A 31 -10.594 6.001 -4.565 1.00 0.00 C ATOM 527 CE1 HIS A 31 -10.197 6.333 -6.668 1.00 0.00 C ATOM 528 NE2 HIS A 31 -10.567 5.381 -5.810 1.00 0.00 N ATOM 0 H HIS A 31 -7.576 8.172 -3.941 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.589 9.974 -5.088 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.687 8.006 -2.738 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -11.084 8.819 -3.415 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -10.856 5.516 -3.636 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.077 6.178 -7.730 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -10.784 4.407 -6.022 1.00 0.00 H new ATOM 536 N ASN A 32 -8.066 10.795 -2.321 1.00 0.00 N ATOM 537 CA ASN A 32 -7.969 11.857 -1.257 1.00 0.00 C ATOM 538 C ASN A 32 -7.375 13.182 -1.802 1.00 0.00 C ATOM 539 O ASN A 32 -7.467 14.198 -1.131 1.00 0.00 O ATOM 540 CB ASN A 32 -7.082 11.332 -0.110 1.00 0.00 C ATOM 541 CG ASN A 32 -7.924 11.095 1.154 1.00 0.00 C ATOM 542 OD1 ASN A 32 -7.565 11.542 2.222 1.00 0.00 O ATOM 543 ND2 ASN A 32 -9.035 10.405 1.085 1.00 0.00 N ATOM 0 H ASN A 32 -7.248 10.190 -2.392 1.00 0.00 H new ATOM 0 HA ASN A 32 -8.977 12.073 -0.903 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -6.598 10.403 -0.412 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -6.289 12.049 0.103 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -9.591 10.248 1.926 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.345 10.025 0.190 1.00 0.00 H new ATOM 550 N PHE A 33 -6.766 13.190 -2.986 1.00 0.00 N ATOM 551 CA PHE A 33 -6.167 14.462 -3.528 1.00 0.00 C ATOM 552 C PHE A 33 -6.984 14.965 -4.739 1.00 0.00 C ATOM 553 O PHE A 33 -6.539 14.909 -5.876 1.00 0.00 O ATOM 554 CB PHE A 33 -4.695 14.212 -3.921 1.00 0.00 C ATOM 555 CG PHE A 33 -3.898 13.798 -2.697 1.00 0.00 C ATOM 556 CD1 PHE A 33 -3.653 14.717 -1.667 1.00 0.00 C ATOM 557 CD2 PHE A 33 -3.414 12.489 -2.591 1.00 0.00 C ATOM 558 CE1 PHE A 33 -2.928 14.326 -0.537 1.00 0.00 C ATOM 559 CE2 PHE A 33 -2.687 12.098 -1.461 1.00 0.00 C ATOM 560 CZ PHE A 33 -2.444 13.017 -0.434 1.00 0.00 C ATOM 0 H PHE A 33 -6.663 12.374 -3.589 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.198 15.233 -2.759 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -4.640 13.434 -4.682 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -4.267 15.115 -4.356 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -4.025 15.728 -1.746 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.602 11.779 -3.383 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.742 15.034 0.257 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.314 11.088 -1.382 1.00 0.00 H new ATOM 0 HZ PHE A 33 -1.883 12.716 0.438 1.00 0.00 H new ATOM 570 N VAL A 34 -8.183 15.468 -4.482 1.00 0.00 N ATOM 571 CA VAL A 34 -9.064 16.001 -5.588 1.00 0.00 C ATOM 572 C VAL A 34 -9.940 17.149 -5.037 1.00 0.00 C ATOM 573 O VAL A 34 -10.895 16.917 -4.310 1.00 0.00 O ATOM 574 CB VAL A 34 -9.967 14.882 -6.182 1.00 0.00 C ATOM 575 CG1 VAL A 34 -9.186 14.092 -7.237 1.00 0.00 C ATOM 576 CG2 VAL A 34 -10.452 13.911 -5.089 1.00 0.00 C ATOM 0 H VAL A 34 -8.589 15.531 -3.548 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.425 16.374 -6.388 1.00 0.00 H new ATOM 0 HB VAL A 34 -10.836 15.360 -6.633 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.822 13.309 -7.650 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.872 14.764 -8.036 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.308 13.640 -6.777 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.080 13.142 -5.538 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -9.592 13.443 -4.610 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.028 14.460 -4.344 1.00 0.00 H new ATOM 586 N ALA A 35 -9.607 18.386 -5.374 1.00 0.00 N ATOM 587 CA ALA A 35 -10.387 19.567 -4.883 1.00 0.00 C ATOM 588 C ALA A 35 -10.339 20.696 -5.951 1.00 0.00 C ATOM 589 O ALA A 35 -10.205 20.423 -7.136 1.00 0.00 O ATOM 590 CB ALA A 35 -9.772 20.030 -3.548 1.00 0.00 C ATOM 0 H ALA A 35 -8.818 18.621 -5.976 1.00 0.00 H new ATOM 0 HA ALA A 35 -11.432 19.305 -4.720 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -10.325 20.890 -3.172 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -9.825 19.219 -2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.730 20.309 -3.705 1.00 0.00 H new ATOM 596 N LEU A 36 -10.451 21.950 -5.542 1.00 0.00 N ATOM 597 CA LEU A 36 -10.415 23.099 -6.511 1.00 0.00 C ATOM 598 C LEU A 36 -9.655 24.292 -5.886 1.00 0.00 C ATOM 599 O LEU A 36 -8.756 24.795 -6.539 1.00 0.00 O ATOM 600 CB LEU A 36 -11.855 23.516 -6.862 1.00 0.00 C ATOM 601 CG LEU A 36 -11.863 24.331 -8.165 1.00 0.00 C ATOM 602 CD1 LEU A 36 -11.917 23.386 -9.370 1.00 0.00 C ATOM 603 CD2 LEU A 36 -13.088 25.251 -8.187 1.00 0.00 C ATOM 604 OXT LEU A 36 -9.985 24.682 -4.771 1.00 0.00 O ATOM 0 H LEU A 36 -10.567 22.224 -4.566 1.00 0.00 H new ATOM 0 HA LEU A 36 -9.897 22.791 -7.419 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -12.482 22.631 -6.973 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -12.279 24.108 -6.051 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.954 24.930 -8.217 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.922 23.970 -10.290 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.044 22.733 -9.360 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -12.823 22.782 -9.318 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -13.093 25.829 -9.111 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -13.996 24.650 -8.130 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -13.048 25.930 -7.335 1.00 0.00 H new TER 616 LEU A 36