USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 298 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 7 ASN : amide:sc= 0.315 K(o=0.6,f=-1.5!) USER MOD Set 1.2: A 11 HIS : no HD1:sc= 0.288 K(o=0.6,f=-1.5!) USER MOD Set 2.1: A 6 HIS : no HE2:sc= 0.588 K(o=0.4,f=-3.1!) USER MOD Set 2.2: A 14 SER OG : rot 180:sc= -0.0685 USER MOD Set 2.3: A 15 MET CE :methyl 150:sc= -0.123 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -171:sc= 0.0557 (180deg=0.00744) USER MOD Single : A 3 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.1) USER MOD Single : A 5 MET CE :methyl -133:sc= -0.0198 (180deg=-0.124) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -1.3 K(o=-1.3,f=-6.2!) USER MOD Single : A 23 LYS NZ :NH3+ -122:sc= 0.54 (180deg=0.0115) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.77 K(o=-0.77,f=-0.053) USER MOD Single : A 29 HIS : no HD1:sc= -2.25 X(o=-2.3,f=-2.5) USER MOD Single : A 30 ASN : amide:sc= -0.003 X(o=-0.003,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.533 -1.026 -21.075 1.00 0.00 N ATOM 2 CA GLU A 1 -15.418 0.355 -21.651 1.00 0.00 C ATOM 3 C GLU A 1 -14.780 1.306 -20.620 1.00 0.00 C ATOM 4 O GLU A 1 -15.099 1.246 -19.444 1.00 0.00 O ATOM 5 CB GLU A 1 -16.814 0.882 -22.040 1.00 0.00 C ATOM 6 CG GLU A 1 -17.084 0.606 -23.530 1.00 0.00 C ATOM 7 CD GLU A 1 -17.517 -0.853 -23.724 1.00 0.00 C ATOM 8 OE1 GLU A 1 -18.705 -1.114 -23.657 1.00 0.00 O ATOM 9 OE2 GLU A 1 -16.647 -1.685 -23.932 1.00 0.00 O ATOM 0 H1 GLU A 1 -15.820 -1.691 -21.822 1.00 0.00 H new ATOM 0 H2 GLU A 1 -14.613 -1.318 -20.686 1.00 0.00 H new ATOM 0 H3 GLU A 1 -16.245 -1.028 -20.317 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.788 0.312 -22.539 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -17.577 0.401 -21.428 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -16.876 1.952 -21.843 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.861 1.276 -23.897 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.186 0.808 -24.114 1.00 0.00 H new ATOM 18 N ILE A 2 -13.882 2.179 -21.075 1.00 0.00 N ATOM 19 CA ILE A 2 -13.176 3.175 -20.173 1.00 0.00 C ATOM 20 C ILE A 2 -12.253 2.428 -19.183 1.00 0.00 C ATOM 21 O ILE A 2 -12.710 1.855 -18.202 1.00 0.00 O ATOM 22 CB ILE A 2 -14.197 4.057 -19.403 1.00 0.00 C ATOM 23 CG1 ILE A 2 -15.194 4.703 -20.387 1.00 0.00 C ATOM 24 CG2 ILE A 2 -13.456 5.168 -18.644 1.00 0.00 C ATOM 25 CD1 ILE A 2 -16.624 4.298 -20.014 1.00 0.00 C ATOM 0 H ILE A 2 -13.606 2.241 -22.055 1.00 0.00 H new ATOM 0 HA ILE A 2 -12.571 3.833 -20.797 1.00 0.00 H new ATOM 0 HB ILE A 2 -14.740 3.425 -18.700 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -15.094 5.788 -20.361 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -14.970 4.387 -21.406 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -14.176 5.784 -18.106 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -12.759 4.722 -17.935 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -12.906 5.788 -19.352 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -17.325 4.756 -20.711 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -16.720 3.213 -20.063 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -16.846 4.636 -19.002 1.00 0.00 H new ATOM 37 N GLN A 3 -10.955 2.438 -19.437 1.00 0.00 N ATOM 38 CA GLN A 3 -9.988 1.741 -18.524 1.00 0.00 C ATOM 39 C GLN A 3 -9.508 2.728 -17.433 1.00 0.00 C ATOM 40 O GLN A 3 -8.396 3.237 -17.474 1.00 0.00 O ATOM 41 CB GLN A 3 -8.799 1.193 -19.344 1.00 0.00 C ATOM 42 CG GLN A 3 -8.311 -0.137 -18.743 1.00 0.00 C ATOM 43 CD GLN A 3 -7.484 0.126 -17.475 1.00 0.00 C ATOM 44 OE1 GLN A 3 -6.298 0.369 -17.550 1.00 0.00 O ATOM 45 NE2 GLN A 3 -8.064 0.087 -16.302 1.00 0.00 N ATOM 0 H GLN A 3 -10.528 2.901 -20.240 1.00 0.00 H new ATOM 0 HA GLN A 3 -10.479 0.899 -18.035 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.100 1.044 -20.381 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -7.986 1.919 -19.350 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -9.164 -0.772 -18.504 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.708 -0.675 -19.474 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -9.061 -0.117 -16.233 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.519 0.260 -15.458 1.00 0.00 H new ATOM 54 N LEU A 4 -10.358 2.992 -16.457 1.00 0.00 N ATOM 55 CA LEU A 4 -9.998 3.931 -15.342 1.00 0.00 C ATOM 56 C LEU A 4 -10.614 3.402 -14.030 1.00 0.00 C ATOM 57 O LEU A 4 -11.741 3.724 -13.680 1.00 0.00 O ATOM 58 CB LEU A 4 -10.527 5.345 -15.665 1.00 0.00 C ATOM 59 CG LEU A 4 -9.358 6.345 -15.699 1.00 0.00 C ATOM 60 CD1 LEU A 4 -8.919 6.584 -17.148 1.00 0.00 C ATOM 61 CD2 LEU A 4 -9.803 7.673 -15.079 1.00 0.00 C ATOM 0 H LEU A 4 -11.293 2.591 -16.389 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.915 3.989 -15.230 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.041 5.340 -16.626 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.257 5.650 -14.915 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.522 5.937 -15.131 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.091 7.293 -17.165 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.599 5.641 -17.591 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.755 6.988 -17.719 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.975 8.381 -15.103 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.642 8.076 -15.646 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.109 7.508 -14.046 1.00 0.00 H new ATOM 73 N MET A 5 -9.876 2.566 -13.318 1.00 0.00 N ATOM 74 CA MET A 5 -10.392 1.976 -12.034 1.00 0.00 C ATOM 75 C MET A 5 -9.228 1.691 -11.061 1.00 0.00 C ATOM 76 O MET A 5 -8.066 1.843 -11.412 1.00 0.00 O ATOM 77 CB MET A 5 -11.136 0.664 -12.346 1.00 0.00 C ATOM 78 CG MET A 5 -12.652 0.905 -12.323 1.00 0.00 C ATOM 79 SD MET A 5 -13.482 -0.517 -11.569 1.00 0.00 S ATOM 80 CE MET A 5 -13.333 0.010 -9.843 1.00 0.00 C ATOM 0 H MET A 5 -8.935 2.268 -13.576 1.00 0.00 H new ATOM 0 HA MET A 5 -11.070 2.688 -11.564 1.00 0.00 H new ATOM 0 HB2 MET A 5 -10.834 0.288 -13.323 1.00 0.00 H new ATOM 0 HB3 MET A 5 -10.869 -0.099 -11.614 1.00 0.00 H new ATOM 0 HG2 MET A 5 -12.878 1.811 -11.761 1.00 0.00 H new ATOM 0 HG3 MET A 5 -13.021 1.059 -13.337 1.00 0.00 H new ATOM 0 HE1 MET A 5 -12.975 -0.823 -9.238 1.00 0.00 H new ATOM 0 HE2 MET A 5 -12.627 0.837 -9.775 1.00 0.00 H new ATOM 0 HE3 MET A 5 -14.307 0.333 -9.476 1.00 0.00 H new ATOM 90 N HIS A 6 -9.549 1.274 -9.838 1.00 0.00 N ATOM 91 CA HIS A 6 -8.510 0.958 -8.793 1.00 0.00 C ATOM 92 C HIS A 6 -7.657 2.213 -8.496 1.00 0.00 C ATOM 93 O HIS A 6 -6.504 2.309 -8.892 1.00 0.00 O ATOM 94 CB HIS A 6 -7.627 -0.222 -9.269 1.00 0.00 C ATOM 95 CG HIS A 6 -8.195 -1.525 -8.769 1.00 0.00 C ATOM 96 ND1 HIS A 6 -7.413 -2.475 -8.135 1.00 0.00 N ATOM 97 CD2 HIS A 6 -9.461 -2.057 -8.815 1.00 0.00 C ATOM 98 CE1 HIS A 6 -8.204 -3.517 -7.828 1.00 0.00 C ATOM 99 NE2 HIS A 6 -9.464 -3.314 -8.220 1.00 0.00 N ATOM 0 H HIS A 6 -10.510 1.140 -9.523 1.00 0.00 H new ATOM 0 HA HIS A 6 -9.005 0.661 -7.868 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -7.575 -0.232 -10.358 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -6.608 -0.095 -8.903 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -6.415 -2.398 -7.936 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -10.324 -1.572 -9.248 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -7.862 -4.410 -7.325 1.00 0.00 H new ATOM 107 N ASN A 7 -8.233 3.177 -7.798 1.00 0.00 N ATOM 108 CA ASN A 7 -7.493 4.439 -7.457 1.00 0.00 C ATOM 109 C ASN A 7 -7.915 4.932 -6.054 1.00 0.00 C ATOM 110 O ASN A 7 -8.478 6.008 -5.899 1.00 0.00 O ATOM 111 CB ASN A 7 -7.800 5.509 -8.524 1.00 0.00 C ATOM 112 CG ASN A 7 -6.778 5.415 -9.659 1.00 0.00 C ATOM 113 OD1 ASN A 7 -5.690 5.941 -9.549 1.00 0.00 O ATOM 114 ND2 ASN A 7 -7.081 4.765 -10.751 1.00 0.00 N ATOM 0 H ASN A 7 -9.191 3.139 -7.450 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.420 4.247 -7.444 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.807 5.367 -8.916 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.770 6.502 -8.076 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.403 4.700 -11.510 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.995 4.323 -10.844 1.00 0.00 H new ATOM 121 N LEU A 8 -7.636 4.147 -5.026 1.00 0.00 N ATOM 122 CA LEU A 8 -8.005 4.557 -3.625 1.00 0.00 C ATOM 123 C LEU A 8 -6.890 5.459 -3.062 1.00 0.00 C ATOM 124 O LEU A 8 -7.130 6.615 -2.760 1.00 0.00 O ATOM 125 CB LEU A 8 -8.193 3.308 -2.742 1.00 0.00 C ATOM 126 CG LEU A 8 -9.688 3.051 -2.507 1.00 0.00 C ATOM 127 CD1 LEU A 8 -10.275 2.282 -3.695 1.00 0.00 C ATOM 128 CD2 LEU A 8 -9.867 2.224 -1.229 1.00 0.00 C ATOM 0 H LEU A 8 -7.170 3.243 -5.100 1.00 0.00 H new ATOM 0 HA LEU A 8 -8.945 5.109 -3.634 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.738 2.442 -3.222 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.685 3.447 -1.788 1.00 0.00 H new ATOM 0 HG LEU A 8 -10.205 4.005 -2.404 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -11.336 2.102 -3.523 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -10.149 2.868 -4.606 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.758 1.328 -3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.928 2.040 -1.060 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.346 1.272 -1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.454 2.770 -0.381 1.00 0.00 H new ATOM 140 N GLY A 9 -5.674 4.944 -2.948 1.00 0.00 N ATOM 141 CA GLY A 9 -4.526 5.767 -2.436 1.00 0.00 C ATOM 142 C GLY A 9 -3.507 5.939 -3.568 1.00 0.00 C ATOM 143 O GLY A 9 -2.394 5.455 -3.474 1.00 0.00 O ATOM 0 H GLY A 9 -5.433 3.983 -3.191 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.880 6.740 -2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.062 5.278 -1.580 1.00 0.00 H new ATOM 147 N LYS A 10 -3.903 6.605 -4.652 1.00 0.00 N ATOM 148 CA LYS A 10 -3.000 6.807 -5.846 1.00 0.00 C ATOM 149 C LYS A 10 -2.671 5.422 -6.460 1.00 0.00 C ATOM 150 O LYS A 10 -1.527 4.999 -6.505 1.00 0.00 O ATOM 151 CB LYS A 10 -1.716 7.571 -5.434 1.00 0.00 C ATOM 152 CG LYS A 10 -1.802 9.030 -5.904 1.00 0.00 C ATOM 153 CD LYS A 10 -2.554 9.871 -4.861 1.00 0.00 C ATOM 154 CE LYS A 10 -2.891 11.248 -5.451 1.00 0.00 C ATOM 155 NZ LYS A 10 -1.855 12.247 -5.042 1.00 0.00 N ATOM 0 H LYS A 10 -4.829 7.020 -4.754 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.504 7.415 -6.597 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.593 7.535 -4.352 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.841 7.090 -5.871 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.800 9.432 -6.055 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.315 9.082 -6.865 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.468 9.360 -4.559 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.944 9.988 -3.966 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.938 11.185 -6.538 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.874 11.570 -5.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.090 13.176 -5.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.830 12.316 -4.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.923 11.944 -5.391 1.00 0.00 H new ATOM 169 N HIS A 11 -3.711 4.713 -6.894 1.00 0.00 N ATOM 170 CA HIS A 11 -3.585 3.329 -7.487 1.00 0.00 C ATOM 171 C HIS A 11 -3.192 2.340 -6.371 1.00 0.00 C ATOM 172 O HIS A 11 -2.258 1.576 -6.508 1.00 0.00 O ATOM 173 CB HIS A 11 -2.549 3.297 -8.639 1.00 0.00 C ATOM 174 CG HIS A 11 -3.194 3.716 -9.932 1.00 0.00 C ATOM 175 ND1 HIS A 11 -2.938 4.945 -10.518 1.00 0.00 N ATOM 176 CD2 HIS A 11 -4.061 3.071 -10.777 1.00 0.00 C ATOM 177 CE1 HIS A 11 -3.636 4.998 -11.667 1.00 0.00 C ATOM 178 NE2 HIS A 11 -4.338 3.881 -11.873 1.00 0.00 N ATOM 0 H HIS A 11 -4.671 5.055 -6.857 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.545 3.039 -7.913 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.717 3.962 -8.408 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.137 2.293 -8.739 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.467 2.083 -10.616 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.629 5.842 -12.341 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.946 3.668 -12.664 1.00 0.00 H new ATOM 186 N LEU A 12 -3.906 2.372 -5.256 1.00 0.00 N ATOM 187 CA LEU A 12 -3.601 1.463 -4.097 1.00 0.00 C ATOM 188 C LEU A 12 -4.907 0.805 -3.639 1.00 0.00 C ATOM 189 O LEU A 12 -5.776 1.468 -3.097 1.00 0.00 O ATOM 190 CB LEU A 12 -3.004 2.302 -2.954 1.00 0.00 C ATOM 191 CG LEU A 12 -1.469 2.219 -2.961 1.00 0.00 C ATOM 192 CD1 LEU A 12 -0.888 2.818 -4.249 1.00 0.00 C ATOM 193 CD2 LEU A 12 -0.928 3.007 -1.768 1.00 0.00 C ATOM 0 H LEU A 12 -4.696 2.999 -5.103 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.887 0.692 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.317 3.341 -3.057 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.388 1.947 -1.997 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.178 1.170 -2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.199 2.745 -4.226 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.270 2.269 -5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.180 3.865 -4.327 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.161 2.956 -1.762 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.242 4.048 -1.847 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.317 2.580 -0.843 1.00 0.00 H new ATOM 205 N ASN A 13 -5.069 -0.484 -3.887 1.00 0.00 N ATOM 206 CA ASN A 13 -6.364 -1.183 -3.504 1.00 0.00 C ATOM 207 C ASN A 13 -6.103 -2.667 -3.165 1.00 0.00 C ATOM 208 O ASN A 13 -6.295 -3.079 -2.032 1.00 0.00 O ATOM 209 CB ASN A 13 -7.417 -1.095 -4.652 1.00 0.00 C ATOM 210 CG ASN A 13 -7.155 0.113 -5.574 1.00 0.00 C ATOM 211 OD1 ASN A 13 -7.833 1.116 -5.492 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.188 0.051 -6.445 1.00 0.00 N ATOM 0 H ASN A 13 -4.372 -1.081 -4.333 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.760 -0.674 -2.625 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.393 -2.013 -5.239 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.416 -1.016 -4.224 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.001 0.845 -7.057 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.618 -0.792 -6.515 1.00 0.00 H new ATOM 219 N SER A 14 -5.676 -3.467 -4.132 1.00 0.00 N ATOM 220 CA SER A 14 -5.403 -4.929 -3.866 1.00 0.00 C ATOM 221 C SER A 14 -4.253 -5.410 -4.771 1.00 0.00 C ATOM 222 O SER A 14 -3.185 -5.723 -4.276 1.00 0.00 O ATOM 223 CB SER A 14 -6.672 -5.768 -4.107 1.00 0.00 C ATOM 224 OG SER A 14 -7.277 -5.396 -5.342 1.00 0.00 O ATOM 0 H SER A 14 -5.506 -3.168 -5.092 1.00 0.00 H new ATOM 0 HA SER A 14 -5.111 -5.054 -2.823 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.419 -6.828 -4.122 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.376 -5.620 -3.289 1.00 0.00 H new ATOM 0 HG SER A 14 -8.082 -5.936 -5.488 1.00 0.00 H new ATOM 230 N MET A 15 -4.451 -5.437 -6.089 1.00 0.00 N ATOM 231 CA MET A 15 -3.343 -5.861 -7.032 1.00 0.00 C ATOM 232 C MET A 15 -2.179 -4.843 -6.951 1.00 0.00 C ATOM 233 O MET A 15 -1.031 -5.206 -7.132 1.00 0.00 O ATOM 234 CB MET A 15 -3.869 -5.986 -8.483 1.00 0.00 C ATOM 235 CG MET A 15 -4.423 -4.646 -8.997 1.00 0.00 C ATOM 236 SD MET A 15 -5.136 -4.880 -10.644 1.00 0.00 S ATOM 237 CE MET A 15 -5.538 -3.145 -10.974 1.00 0.00 C ATOM 0 H MET A 15 -5.328 -5.185 -6.545 1.00 0.00 H new ATOM 0 HA MET A 15 -2.977 -6.843 -6.731 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.064 -6.323 -9.136 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.651 -6.744 -8.524 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.181 -4.267 -8.312 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.627 -3.902 -9.036 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.483 -2.956 -12.046 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.546 -2.931 -10.619 1.00 0.00 H new ATOM 0 HE3 MET A 15 -4.827 -2.502 -10.455 1.00 0.00 H new ATOM 247 N GLU A 16 -2.470 -3.591 -6.627 1.00 0.00 N ATOM 248 CA GLU A 16 -1.391 -2.566 -6.452 1.00 0.00 C ATOM 249 C GLU A 16 -0.997 -2.553 -4.958 1.00 0.00 C ATOM 250 O GLU A 16 0.165 -2.422 -4.631 1.00 0.00 O ATOM 251 CB GLU A 16 -1.896 -1.177 -6.852 1.00 0.00 C ATOM 252 CG GLU A 16 -2.337 -1.160 -8.327 1.00 0.00 C ATOM 253 CD GLU A 16 -3.823 -0.818 -8.416 1.00 0.00 C ATOM 254 OE1 GLU A 16 -4.623 -1.691 -8.129 1.00 0.00 O ATOM 255 OE2 GLU A 16 -4.138 0.306 -8.765 1.00 0.00 O ATOM 0 H GLU A 16 -3.417 -3.242 -6.477 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.538 -2.814 -7.084 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.733 -0.892 -6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.109 -0.440 -6.694 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.752 -0.428 -8.883 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.150 -2.132 -8.784 1.00 0.00 H new ATOM 262 N ARG A 17 -1.978 -2.711 -4.058 1.00 0.00 N ATOM 263 CA ARG A 17 -1.718 -2.737 -2.567 1.00 0.00 C ATOM 264 C ARG A 17 -0.713 -3.817 -2.194 1.00 0.00 C ATOM 265 O ARG A 17 0.122 -3.601 -1.368 1.00 0.00 O ATOM 266 CB ARG A 17 -3.035 -3.002 -1.816 1.00 0.00 C ATOM 267 CG ARG A 17 -3.533 -1.726 -1.131 1.00 0.00 C ATOM 268 CD ARG A 17 -3.009 -1.676 0.308 1.00 0.00 C ATOM 269 NE ARG A 17 -4.054 -2.206 1.241 1.00 0.00 N ATOM 270 CZ ARG A 17 -4.116 -3.483 1.520 1.00 0.00 C ATOM 271 NH1 ARG A 17 -4.758 -4.298 0.717 1.00 0.00 N ATOM 272 NH2 ARG A 17 -3.545 -3.939 2.608 1.00 0.00 N ATOM 0 H ARG A 17 -2.960 -2.824 -4.310 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.307 -1.768 -2.285 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.790 -3.365 -2.513 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.885 -3.785 -1.073 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.194 -0.849 -1.683 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.623 -1.702 -1.133 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.097 -2.266 0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.752 -0.651 0.577 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.725 -1.564 1.664 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.208 -3.936 -0.124 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.807 -5.294 0.933 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.055 -3.299 3.233 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.591 -4.934 2.830 1.00 0.00 H new ATOM 286 N VAL A 18 -0.799 -4.951 -2.808 1.00 0.00 N ATOM 287 CA VAL A 18 0.160 -6.092 -2.531 1.00 0.00 C ATOM 288 C VAL A 18 1.624 -5.644 -2.782 1.00 0.00 C ATOM 289 O VAL A 18 2.495 -5.870 -1.960 1.00 0.00 O ATOM 290 CB VAL A 18 -0.225 -7.283 -3.432 1.00 0.00 C ATOM 291 CG1 VAL A 18 -0.189 -6.836 -4.888 1.00 0.00 C ATOM 292 CG2 VAL A 18 0.740 -8.458 -3.235 1.00 0.00 C ATOM 0 H VAL A 18 -1.506 -5.161 -3.513 1.00 0.00 H new ATOM 0 HA VAL A 18 0.091 -6.395 -1.486 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.227 -7.615 -3.162 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.460 -7.672 -5.532 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.897 -6.020 -5.036 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.815 -6.495 -5.139 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.445 -9.284 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.753 -8.143 -3.487 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.709 -8.783 -2.195 1.00 0.00 H new ATOM 302 N GLU A 19 1.858 -4.970 -3.885 1.00 0.00 N ATOM 303 CA GLU A 19 3.229 -4.429 -4.223 1.00 0.00 C ATOM 304 C GLU A 19 3.516 -3.224 -3.321 1.00 0.00 C ATOM 305 O GLU A 19 4.624 -3.028 -2.853 1.00 0.00 O ATOM 306 CB GLU A 19 3.280 -4.023 -5.711 1.00 0.00 C ATOM 307 CG GLU A 19 4.715 -3.637 -6.126 1.00 0.00 C ATOM 308 CD GLU A 19 5.687 -4.798 -5.867 1.00 0.00 C ATOM 309 OE1 GLU A 19 5.673 -5.747 -6.635 1.00 0.00 O ATOM 310 OE2 GLU A 19 6.427 -4.717 -4.900 1.00 0.00 O ATOM 0 H GLU A 19 1.144 -4.765 -4.584 1.00 0.00 H new ATOM 0 HA GLU A 19 3.988 -5.194 -4.055 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.927 -4.848 -6.330 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.608 -3.183 -5.886 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.734 -3.370 -7.183 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.036 -2.757 -5.569 1.00 0.00 H new ATOM 317 N TRP A 20 2.484 -2.473 -3.036 1.00 0.00 N ATOM 318 CA TRP A 20 2.557 -1.301 -2.109 1.00 0.00 C ATOM 319 C TRP A 20 2.995 -1.844 -0.749 1.00 0.00 C ATOM 320 O TRP A 20 3.980 -1.409 -0.176 1.00 0.00 O ATOM 321 CB TRP A 20 1.130 -0.623 -2.140 1.00 0.00 C ATOM 322 CG TRP A 20 0.549 -0.021 -0.853 1.00 0.00 C ATOM 323 CD1 TRP A 20 -0.774 0.100 -0.620 1.00 0.00 C ATOM 324 CD2 TRP A 20 1.181 0.592 0.301 1.00 0.00 C ATOM 325 NE1 TRP A 20 -0.977 0.733 0.597 1.00 0.00 N ATOM 326 CE2 TRP A 20 0.204 1.050 1.203 1.00 0.00 C ATOM 327 CE3 TRP A 20 2.479 0.772 0.630 1.00 0.00 C ATOM 328 CZ2 TRP A 20 0.552 1.680 2.401 1.00 0.00 C ATOM 329 CZ3 TRP A 20 2.868 1.399 1.818 1.00 0.00 C ATOM 330 CH2 TRP A 20 1.898 1.859 2.707 1.00 0.00 C ATOM 0 H TRP A 20 1.554 -2.631 -3.425 1.00 0.00 H new ATOM 0 HA TRP A 20 3.279 -0.531 -2.381 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.162 0.171 -2.886 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.422 -1.370 -2.500 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -1.556 -0.244 -1.281 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -1.896 0.937 0.991 1.00 0.00 H new ATOM 0 HE3 TRP A 20 3.242 0.420 -0.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -0.214 2.024 3.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.916 1.526 2.046 1.00 0.00 H new ATOM 0 HH2 TRP A 20 2.188 2.350 3.624 1.00 0.00 H new ATOM 341 N LEU A 21 2.310 -2.833 -0.276 1.00 0.00 N ATOM 342 CA LEU A 21 2.652 -3.445 1.046 1.00 0.00 C ATOM 343 C LEU A 21 4.066 -4.053 1.073 1.00 0.00 C ATOM 344 O LEU A 21 4.662 -4.158 2.133 1.00 0.00 O ATOM 345 CB LEU A 21 1.613 -4.515 1.434 1.00 0.00 C ATOM 346 CG LEU A 21 0.252 -3.921 1.912 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.125 -2.400 1.665 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.883 -4.643 1.173 1.00 0.00 C ATOM 0 H LEU A 21 1.512 -3.258 -0.749 1.00 0.00 H new ATOM 0 HA LEU A 21 2.633 -2.636 1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.435 -5.164 0.577 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.026 -5.139 2.227 1.00 0.00 H new ATOM 0 HG LEU A 21 0.194 -4.072 2.990 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.845 -2.053 2.021 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.917 -1.877 2.202 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.214 -2.196 0.598 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.842 -4.239 1.496 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.770 -4.495 0.099 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.844 -5.709 1.398 1.00 0.00 H new ATOM 360 N ARG A 22 4.621 -4.395 -0.069 1.00 0.00 N ATOM 361 CA ARG A 22 6.033 -4.926 -0.112 1.00 0.00 C ATOM 362 C ARG A 22 6.959 -3.780 0.353 1.00 0.00 C ATOM 363 O ARG A 22 7.847 -3.985 1.166 1.00 0.00 O ATOM 364 CB ARG A 22 6.397 -5.379 -1.537 1.00 0.00 C ATOM 365 CG ARG A 22 5.566 -6.617 -1.910 1.00 0.00 C ATOM 366 CD ARG A 22 6.443 -7.661 -2.612 1.00 0.00 C ATOM 367 NE ARG A 22 6.247 -7.569 -4.092 1.00 0.00 N ATOM 368 CZ ARG A 22 5.354 -8.312 -4.698 1.00 0.00 C ATOM 369 NH1 ARG A 22 4.087 -7.974 -4.668 1.00 0.00 N ATOM 370 NH2 ARG A 22 5.735 -9.387 -5.342 1.00 0.00 N ATOM 0 H ARG A 22 4.160 -4.331 -0.976 1.00 0.00 H new ATOM 0 HA ARG A 22 6.141 -5.795 0.537 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.207 -4.573 -2.246 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.460 -5.611 -1.596 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.124 -7.049 -1.012 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.743 -6.327 -2.563 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.491 -7.496 -2.363 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.186 -8.661 -2.263 1.00 0.00 H new ATOM 0 HE ARG A 22 6.815 -6.920 -4.636 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.796 -7.132 -4.172 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.393 -8.554 -5.140 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.722 -9.642 -5.370 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.044 -9.969 -5.816 1.00 0.00 H new ATOM 384 N LYS A 23 6.685 -2.560 -0.106 1.00 0.00 N ATOM 385 CA LYS A 23 7.456 -1.356 0.348 1.00 0.00 C ATOM 386 C LYS A 23 7.039 -1.027 1.806 1.00 0.00 C ATOM 387 O LYS A 23 7.872 -0.635 2.603 1.00 0.00 O ATOM 388 CB LYS A 23 7.143 -0.165 -0.573 1.00 0.00 C ATOM 389 CG LYS A 23 8.202 0.932 -0.395 1.00 0.00 C ATOM 390 CD LYS A 23 7.613 2.098 0.409 1.00 0.00 C ATOM 391 CE LYS A 23 8.710 2.747 1.259 1.00 0.00 C ATOM 392 NZ LYS A 23 8.243 4.077 1.753 1.00 0.00 N ATOM 0 H LYS A 23 5.949 -2.358 -0.783 1.00 0.00 H new ATOM 0 HA LYS A 23 8.527 -1.556 0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.121 -0.495 -1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.154 0.232 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.074 0.528 0.119 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.541 1.285 -1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.179 2.835 -0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.807 1.740 1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.960 2.102 2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.618 2.866 0.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.900 4.817 1.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.293 4.272 1.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.211 4.069 2.792 1.00 0.00 H new ATOM 406 N LYS A 24 5.757 -1.225 2.155 1.00 0.00 N ATOM 407 CA LYS A 24 5.256 -0.980 3.566 1.00 0.00 C ATOM 408 C LYS A 24 6.095 -1.818 4.558 1.00 0.00 C ATOM 409 O LYS A 24 6.475 -1.334 5.610 1.00 0.00 O ATOM 410 CB LYS A 24 3.772 -1.395 3.667 1.00 0.00 C ATOM 411 CG LYS A 24 3.231 -1.170 5.093 1.00 0.00 C ATOM 412 CD LYS A 24 2.221 -0.022 5.102 1.00 0.00 C ATOM 413 CE LYS A 24 1.526 0.052 6.466 1.00 0.00 C ATOM 414 NZ LYS A 24 2.405 0.760 7.450 1.00 0.00 N ATOM 0 H LYS A 24 5.039 -1.549 1.508 1.00 0.00 H new ATOM 0 HA LYS A 24 5.352 0.078 3.809 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.181 -0.820 2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.665 -2.445 3.395 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.759 -2.082 5.458 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.055 -0.944 5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.727 0.920 4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.482 -0.171 4.315 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.576 0.577 6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.301 -0.953 6.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.927 0.806 8.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.301 0.242 7.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.598 1.724 7.112 1.00 0.00 H new ATOM 428 N LEU A 25 6.401 -3.061 4.208 1.00 0.00 N ATOM 429 CA LEU A 25 7.237 -3.939 5.096 1.00 0.00 C ATOM 430 C LEU A 25 8.664 -3.352 5.207 1.00 0.00 C ATOM 431 O LEU A 25 9.259 -3.382 6.269 1.00 0.00 O ATOM 432 CB LEU A 25 7.303 -5.357 4.501 1.00 0.00 C ATOM 433 CG LEU A 25 7.630 -6.374 5.606 1.00 0.00 C ATOM 434 CD1 LEU A 25 6.333 -6.976 6.154 1.00 0.00 C ATOM 435 CD2 LEU A 25 8.506 -7.493 5.030 1.00 0.00 C ATOM 0 H LEU A 25 6.102 -3.501 3.338 1.00 0.00 H new ATOM 0 HA LEU A 25 6.789 -3.985 6.089 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.351 -5.609 4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.063 -5.398 3.721 1.00 0.00 H new ATOM 0 HG LEU A 25 8.164 -5.870 6.411 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.569 -7.697 6.937 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.710 -6.183 6.566 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.796 -7.478 5.349 1.00 0.00 H new ATOM 0 HD21 LEU A 25 8.738 -8.214 5.814 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.972 -7.994 4.223 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.432 -7.068 4.643 1.00 0.00 H new ATOM 447 N GLN A 26 9.196 -2.806 4.118 1.00 0.00 N ATOM 448 CA GLN A 26 10.576 -2.198 4.141 1.00 0.00 C ATOM 449 C GLN A 26 10.570 -0.729 4.644 1.00 0.00 C ATOM 450 O GLN A 26 11.608 -0.082 4.654 1.00 0.00 O ATOM 451 CB GLN A 26 11.169 -2.248 2.724 1.00 0.00 C ATOM 452 CG GLN A 26 11.965 -3.547 2.530 1.00 0.00 C ATOM 453 CD GLN A 26 11.022 -4.681 2.106 1.00 0.00 C ATOM 454 OE1 GLN A 26 10.786 -4.881 0.932 1.00 0.00 O ATOM 455 NE2 GLN A 26 10.469 -5.438 3.015 1.00 0.00 N ATOM 0 H GLN A 26 8.726 -2.758 3.214 1.00 0.00 H new ATOM 0 HA GLN A 26 11.181 -2.778 4.838 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.370 -2.188 1.985 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.818 -1.387 2.562 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.736 -3.401 1.773 1.00 0.00 H new ATOM 0 HG3 GLN A 26 12.474 -3.813 3.456 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.664 -5.274 4.003 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.842 -6.193 2.737 1.00 0.00 H new ATOM 464 N ASP A 27 9.435 -0.209 5.075 1.00 0.00 N ATOM 465 CA ASP A 27 9.364 1.206 5.592 1.00 0.00 C ATOM 466 C ASP A 27 10.118 1.312 6.930 1.00 0.00 C ATOM 467 O ASP A 27 10.914 2.216 7.120 1.00 0.00 O ATOM 468 CB ASP A 27 7.893 1.619 5.802 1.00 0.00 C ATOM 469 CG ASP A 27 7.412 2.470 4.624 1.00 0.00 C ATOM 470 OD1 ASP A 27 7.645 3.667 4.649 1.00 0.00 O ATOM 471 OD2 ASP A 27 6.815 1.915 3.719 1.00 0.00 O ATOM 0 H ASP A 27 8.547 -0.710 5.090 1.00 0.00 H new ATOM 0 HA ASP A 27 9.824 1.870 4.861 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.268 0.731 5.898 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.794 2.181 6.731 1.00 0.00 H new ATOM 476 N VAL A 28 9.878 0.387 7.852 1.00 0.00 N ATOM 477 CA VAL A 28 10.583 0.417 9.186 1.00 0.00 C ATOM 478 C VAL A 28 11.766 -0.596 9.198 1.00 0.00 C ATOM 479 O VAL A 28 12.175 -1.075 10.246 1.00 0.00 O ATOM 480 CB VAL A 28 9.579 0.088 10.317 1.00 0.00 C ATOM 481 CG1 VAL A 28 10.178 0.474 11.679 1.00 0.00 C ATOM 482 CG2 VAL A 28 8.272 0.872 10.115 1.00 0.00 C ATOM 0 H VAL A 28 9.223 -0.386 7.733 1.00 0.00 H new ATOM 0 HA VAL A 28 10.986 1.416 9.351 1.00 0.00 H new ATOM 0 HB VAL A 28 9.372 -0.982 10.291 1.00 0.00 H new ATOM 0 HG11 VAL A 28 9.465 0.239 12.470 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.099 -0.085 11.843 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.395 1.542 11.691 1.00 0.00 H new ATOM 0 HG21 VAL A 28 7.575 0.631 10.918 1.00 0.00 H new ATOM 0 HG22 VAL A 28 8.483 1.941 10.127 1.00 0.00 H new ATOM 0 HG23 VAL A 28 7.829 0.601 9.157 1.00 0.00 H new ATOM 492 N HIS A 29 12.344 -0.894 8.041 1.00 0.00 N ATOM 493 CA HIS A 29 13.519 -1.838 7.977 1.00 0.00 C ATOM 494 C HIS A 29 14.788 -1.167 8.566 1.00 0.00 C ATOM 495 O HIS A 29 15.726 -1.855 8.933 1.00 0.00 O ATOM 496 CB HIS A 29 13.782 -2.236 6.510 1.00 0.00 C ATOM 497 CG HIS A 29 13.236 -3.617 6.236 1.00 0.00 C ATOM 498 ND1 HIS A 29 13.864 -4.497 5.369 1.00 0.00 N ATOM 499 CD2 HIS A 29 12.122 -4.280 6.694 1.00 0.00 C ATOM 500 CE1 HIS A 29 13.132 -5.625 5.332 1.00 0.00 C ATOM 501 NE2 HIS A 29 12.058 -5.544 6.121 1.00 0.00 N ATOM 0 H HIS A 29 12.048 -0.521 7.139 1.00 0.00 H new ATOM 0 HA HIS A 29 13.286 -2.726 8.564 1.00 0.00 H new ATOM 0 HB2 HIS A 29 13.315 -1.513 5.841 1.00 0.00 H new ATOM 0 HB3 HIS A 29 14.853 -2.214 6.306 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.404 -3.878 7.394 1.00 0.00 H new ATOM 0 HE1 HIS A 29 13.383 -6.491 4.737 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.344 -6.257 6.271 1.00 0.00 H new ATOM 509 N ASN A 30 14.817 0.160 8.663 1.00 0.00 N ATOM 510 CA ASN A 30 16.008 0.880 9.230 1.00 0.00 C ATOM 511 C ASN A 30 15.539 1.938 10.252 1.00 0.00 C ATOM 512 O ASN A 30 14.469 2.515 10.112 1.00 0.00 O ATOM 513 CB ASN A 30 16.807 1.552 8.090 1.00 0.00 C ATOM 514 CG ASN A 30 15.938 2.571 7.327 1.00 0.00 C ATOM 515 OD1 ASN A 30 15.973 3.749 7.618 1.00 0.00 O ATOM 516 ND2 ASN A 30 15.159 2.167 6.358 1.00 0.00 N ATOM 0 H ASN A 30 14.055 0.771 8.368 1.00 0.00 H new ATOM 0 HA ASN A 30 16.655 0.164 9.736 1.00 0.00 H new ATOM 0 HB2 ASN A 30 17.683 2.053 8.502 1.00 0.00 H new ATOM 0 HB3 ASN A 30 17.171 0.791 7.400 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.585 2.840 5.851 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.125 1.178 6.109 1.00 0.00 H new ATOM 523 N PHE A 31 16.333 2.185 11.278 1.00 0.00 N ATOM 524 CA PHE A 31 15.952 3.198 12.330 1.00 0.00 C ATOM 525 C PHE A 31 17.214 3.917 12.882 1.00 0.00 C ATOM 526 O PHE A 31 17.279 4.239 14.059 1.00 0.00 O ATOM 527 CB PHE A 31 15.172 2.490 13.474 1.00 0.00 C ATOM 528 CG PHE A 31 15.930 1.273 13.995 1.00 0.00 C ATOM 529 CD1 PHE A 31 15.765 0.025 13.377 1.00 0.00 C ATOM 530 CD2 PHE A 31 16.791 1.396 15.095 1.00 0.00 C ATOM 531 CE1 PHE A 31 16.460 -1.091 13.854 1.00 0.00 C ATOM 532 CE2 PHE A 31 17.483 0.279 15.572 1.00 0.00 C ATOM 533 CZ PHE A 31 17.318 -0.964 14.952 1.00 0.00 C ATOM 0 H PHE A 31 17.231 1.727 11.432 1.00 0.00 H new ATOM 0 HA PHE A 31 15.310 3.955 11.881 1.00 0.00 H new ATOM 0 HB2 PHE A 31 15.004 3.192 14.290 1.00 0.00 H new ATOM 0 HB3 PHE A 31 14.191 2.182 13.111 1.00 0.00 H new ATOM 0 HD1 PHE A 31 15.100 -0.074 12.532 1.00 0.00 H new ATOM 0 HD2 PHE A 31 16.920 2.355 15.574 1.00 0.00 H new ATOM 0 HE1 PHE A 31 16.334 -2.051 13.375 1.00 0.00 H new ATOM 0 HE2 PHE A 31 18.145 0.376 16.420 1.00 0.00 H new ATOM 0 HZ PHE A 31 17.853 -1.826 15.321 1.00 0.00 H new ATOM 543 N VAL A 32 18.206 4.177 12.020 1.00 0.00 N ATOM 544 CA VAL A 32 19.495 4.876 12.417 1.00 0.00 C ATOM 545 C VAL A 32 20.024 4.355 13.790 1.00 0.00 C ATOM 546 O VAL A 32 20.174 5.095 14.751 1.00 0.00 O ATOM 547 CB VAL A 32 19.298 6.427 12.373 1.00 0.00 C ATOM 548 CG1 VAL A 32 18.261 6.916 13.401 1.00 0.00 C ATOM 549 CG2 VAL A 32 20.637 7.136 12.625 1.00 0.00 C ATOM 0 H VAL A 32 18.166 3.923 11.033 1.00 0.00 H new ATOM 0 HA VAL A 32 20.274 4.634 11.694 1.00 0.00 H new ATOM 0 HB VAL A 32 18.923 6.673 11.379 1.00 0.00 H new ATOM 0 HG11 VAL A 32 18.161 7.999 13.330 1.00 0.00 H new ATOM 0 HG12 VAL A 32 17.298 6.449 13.197 1.00 0.00 H new ATOM 0 HG13 VAL A 32 18.589 6.647 14.405 1.00 0.00 H new ATOM 0 HG21 VAL A 32 20.489 8.215 12.592 1.00 0.00 H new ATOM 0 HG22 VAL A 32 21.020 6.852 13.605 1.00 0.00 H new ATOM 0 HG23 VAL A 32 21.353 6.845 11.857 1.00 0.00 H new ATOM 559 N ALA A 33 20.308 3.060 13.863 1.00 0.00 N ATOM 560 CA ALA A 33 20.824 2.441 15.136 1.00 0.00 C ATOM 561 C ALA A 33 22.239 2.972 15.440 1.00 0.00 C ATOM 562 O ALA A 33 23.162 2.773 14.664 1.00 0.00 O ATOM 563 CB ALA A 33 20.864 0.913 14.989 1.00 0.00 C ATOM 0 H ALA A 33 20.202 2.407 13.087 1.00 0.00 H new ATOM 0 HA ALA A 33 20.159 2.706 15.958 1.00 0.00 H new ATOM 0 HB1 ALA A 33 21.238 0.468 15.911 1.00 0.00 H new ATOM 0 HB2 ALA A 33 19.860 0.540 14.787 1.00 0.00 H new ATOM 0 HB3 ALA A 33 21.523 0.644 14.164 1.00 0.00 H new ATOM 569 N LEU A 34 22.397 3.656 16.560 1.00 0.00 N ATOM 570 CA LEU A 34 23.736 4.225 16.943 1.00 0.00 C ATOM 571 C LEU A 34 24.081 3.834 18.395 1.00 0.00 C ATOM 572 O LEU A 34 25.158 3.299 18.597 1.00 0.00 O ATOM 573 CB LEU A 34 23.700 5.759 16.810 1.00 0.00 C ATOM 574 CG LEU A 34 23.711 6.162 15.327 1.00 0.00 C ATOM 575 CD1 LEU A 34 23.113 7.562 15.170 1.00 0.00 C ATOM 576 CD2 LEU A 34 25.152 6.163 14.802 1.00 0.00 C ATOM 577 OXT LEU A 34 23.265 4.072 19.279 1.00 0.00 O ATOM 0 H LEU A 34 21.649 3.844 17.227 1.00 0.00 H new ATOM 0 HA LEU A 34 24.500 3.822 16.278 1.00 0.00 H new ATOM 0 HB2 LEU A 34 22.807 6.153 17.295 1.00 0.00 H new ATOM 0 HB3 LEU A 34 24.559 6.196 17.320 1.00 0.00 H new ATOM 0 HG LEU A 34 23.118 5.447 14.757 1.00 0.00 H new ATOM 0 HD11 LEU A 34 23.122 7.846 14.118 1.00 0.00 H new ATOM 0 HD12 LEU A 34 22.087 7.563 15.537 1.00 0.00 H new ATOM 0 HD13 LEU A 34 23.704 8.276 15.743 1.00 0.00 H new ATOM 0 HD21 LEU A 34 25.156 6.449 13.750 1.00 0.00 H new ATOM 0 HD22 LEU A 34 25.747 6.875 15.374 1.00 0.00 H new ATOM 0 HD23 LEU A 34 25.579 5.166 14.908 1.00 0.00 H new TER 589 LEU A 34