USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=8 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 26 LYS NZ :NH3+ 165:sc= -0.234 (180deg=-0.686) USER MOD Set 1.2: A 33 ASN : amide:sc= -0.515 K(o=-0.75,f=-3.3) 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 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 MET CE :methyl -157:sc= -0.0736 (180deg=-1.04) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 10 ASN : amide:sc= -1.93 K(o=-1.9,f=-7!) USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= 0.706 (180deg=0.416) USER MOD Single : A 14 HIS : no HD1:sc= -0.309 X(o=-0.31,f=-0.22) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -165:sc= -0.828 (180deg=-1.63) USER MOD Single : A 27 LYS NZ :NH3+ -157:sc= -0.0153 (180deg=-0.271) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0.29) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.069 17.369 -1.276 1.00 0.00 N ATOM 2 CA ALA A 1 -17.186 16.691 0.057 1.00 0.00 C ATOM 3 C ALA A 1 -18.018 15.401 -0.085 1.00 0.00 C ATOM 4 O ALA A 1 -19.119 15.425 -0.616 1.00 0.00 O ATOM 5 CB ALA A 1 -17.863 17.635 1.061 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.507 18.238 -1.175 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.601 16.730 -1.950 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.018 17.609 -1.628 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.189 16.437 0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -17.946 17.139 2.028 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.266 18.541 1.168 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -18.858 17.896 0.701 1.00 0.00 H new ATOM 13 N VAL A 2 -17.491 14.279 0.382 1.00 0.00 N ATOM 14 CA VAL A 2 -18.235 12.971 0.279 1.00 0.00 C ATOM 15 C VAL A 2 -17.728 11.982 1.365 1.00 0.00 C ATOM 16 O VAL A 2 -18.438 11.707 2.314 1.00 0.00 O ATOM 17 CB VAL A 2 -18.104 12.387 -1.170 1.00 0.00 C ATOM 18 CG1 VAL A 2 -16.661 12.481 -1.713 1.00 0.00 C ATOM 19 CG2 VAL A 2 -18.559 10.919 -1.199 1.00 0.00 C ATOM 0 H VAL A 2 -16.577 14.216 0.830 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.296 13.138 0.464 1.00 0.00 H new ATOM 0 HB VAL A 2 -18.746 12.991 -1.811 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.623 12.064 -2.719 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -16.350 13.525 -1.741 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.990 11.920 -1.062 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -18.462 10.528 -2.212 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -17.938 10.332 -0.522 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -19.600 10.855 -0.883 1.00 0.00 H new ATOM 29 N SER A 3 -16.510 11.465 1.233 1.00 0.00 N ATOM 30 CA SER A 3 -15.920 10.503 2.227 1.00 0.00 C ATOM 31 C SER A 3 -16.826 9.263 2.459 1.00 0.00 C ATOM 32 O SER A 3 -17.076 8.871 3.591 1.00 0.00 O ATOM 33 CB SER A 3 -15.634 11.233 3.551 1.00 0.00 C ATOM 34 OG SER A 3 -14.591 10.551 4.239 1.00 0.00 O ATOM 0 H SER A 3 -15.891 11.682 0.452 1.00 0.00 H new ATOM 0 HA SER A 3 -14.984 10.129 1.813 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.345 12.266 3.357 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.533 11.264 4.166 1.00 0.00 H new ATOM 0 HG SER A 3 -14.401 11.011 5.084 1.00 0.00 H new ATOM 40 N GLU A 4 -17.296 8.625 1.391 1.00 0.00 N ATOM 41 CA GLU A 4 -18.162 7.398 1.552 1.00 0.00 C ATOM 42 C GLU A 4 -18.309 6.626 0.219 1.00 0.00 C ATOM 43 O GLU A 4 -18.026 5.440 0.170 1.00 0.00 O ATOM 44 CB GLU A 4 -19.559 7.769 2.111 1.00 0.00 C ATOM 45 CG GLU A 4 -20.152 8.994 1.386 1.00 0.00 C ATOM 46 CD GLU A 4 -21.333 9.552 2.184 1.00 0.00 C ATOM 47 OE1 GLU A 4 -21.098 10.366 3.062 1.00 0.00 O ATOM 48 OE2 GLU A 4 -22.452 9.158 1.898 1.00 0.00 O ATOM 0 H GLU A 4 -17.116 8.902 0.426 1.00 0.00 H new ATOM 0 HA GLU A 4 -17.663 6.746 2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -20.233 6.919 2.002 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -19.481 7.979 3.178 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -19.388 9.762 1.267 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -20.479 8.712 0.385 1.00 0.00 H new ATOM 55 N ILE A 5 -18.737 7.282 -0.850 1.00 0.00 N ATOM 56 CA ILE A 5 -18.899 6.582 -2.181 1.00 0.00 C ATOM 57 C ILE A 5 -17.727 6.992 -3.077 1.00 0.00 C ATOM 58 O ILE A 5 -16.989 6.139 -3.539 1.00 0.00 O ATOM 59 CB ILE A 5 -20.247 6.962 -2.836 1.00 0.00 C ATOM 60 CG1 ILE A 5 -21.409 6.638 -1.876 1.00 0.00 C ATOM 61 CG2 ILE A 5 -20.441 6.174 -4.140 1.00 0.00 C ATOM 62 CD1 ILE A 5 -22.111 7.932 -1.455 1.00 0.00 C ATOM 0 H ILE A 5 -18.981 8.272 -0.857 1.00 0.00 H new ATOM 0 HA ILE A 5 -18.900 5.501 -2.038 1.00 0.00 H new ATOM 0 HB ILE A 5 -20.238 8.030 -3.053 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -22.119 5.970 -2.363 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -21.032 6.116 -0.997 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -21.393 6.449 -4.593 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -19.630 6.407 -4.830 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -20.437 5.106 -3.924 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -22.931 7.697 -0.777 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -21.399 8.585 -0.950 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -22.504 8.437 -2.338 1.00 0.00 H new ATOM 74 N GLN A 6 -17.517 8.296 -3.273 1.00 0.00 N ATOM 75 CA GLN A 6 -16.330 8.774 -4.069 1.00 0.00 C ATOM 76 C GLN A 6 -15.109 8.246 -3.307 1.00 0.00 C ATOM 77 O GLN A 6 -14.339 7.460 -3.827 1.00 0.00 O ATOM 78 CB GLN A 6 -16.300 10.312 -4.120 1.00 0.00 C ATOM 79 CG GLN A 6 -16.428 10.791 -5.570 1.00 0.00 C ATOM 80 CD GLN A 6 -15.948 12.244 -5.673 1.00 0.00 C ATOM 81 OE1 GLN A 6 -16.640 13.152 -5.259 1.00 0.00 O ATOM 82 NE2 GLN A 6 -14.787 12.507 -6.209 1.00 0.00 N ATOM 0 H GLN A 6 -18.119 9.037 -2.914 1.00 0.00 H new ATOM 0 HA GLN A 6 -16.359 8.423 -5.100 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -17.114 10.720 -3.520 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.370 10.680 -3.687 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -15.837 10.154 -6.228 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -17.464 10.715 -5.899 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -14.203 11.747 -6.558 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -14.464 13.472 -6.279 1.00 0.00 H new ATOM 91 N PHE A 7 -15.025 8.586 -2.025 1.00 0.00 N ATOM 92 CA PHE A 7 -13.953 8.025 -1.140 1.00 0.00 C ATOM 93 C PHE A 7 -14.186 6.519 -1.048 1.00 0.00 C ATOM 94 O PHE A 7 -15.289 6.062 -1.298 1.00 0.00 O ATOM 95 CB PHE A 7 -14.106 8.588 0.264 1.00 0.00 C ATOM 96 CG PHE A 7 -12.906 9.417 0.641 1.00 0.00 C ATOM 97 CD1 PHE A 7 -11.793 8.800 1.215 1.00 0.00 C ATOM 98 CD2 PHE A 7 -12.915 10.797 0.432 1.00 0.00 C ATOM 99 CE1 PHE A 7 -10.681 9.564 1.583 1.00 0.00 C ATOM 100 CE2 PHE A 7 -11.804 11.566 0.797 1.00 0.00 C ATOM 101 CZ PHE A 7 -10.686 10.948 1.374 1.00 0.00 C ATOM 0 H PHE A 7 -15.663 9.233 -1.561 1.00 0.00 H new ATOM 0 HA PHE A 7 -12.969 8.271 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -15.007 9.198 0.320 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -14.229 7.772 0.977 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -11.791 7.732 1.375 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -13.778 11.271 -0.011 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -9.820 9.087 2.028 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.808 12.634 0.634 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.828 11.540 1.657 1.00 0.00 H new ATOM 111 N MET A 8 -13.169 5.752 -0.713 1.00 0.00 N ATOM 112 CA MET A 8 -13.292 4.246 -0.626 1.00 0.00 C ATOM 113 C MET A 8 -13.219 3.659 -2.052 1.00 0.00 C ATOM 114 O MET A 8 -12.426 2.768 -2.310 1.00 0.00 O ATOM 115 CB MET A 8 -14.604 3.782 0.067 1.00 0.00 C ATOM 116 CG MET A 8 -14.677 4.342 1.491 1.00 0.00 C ATOM 117 SD MET A 8 -15.503 3.142 2.566 1.00 0.00 S ATOM 118 CE MET A 8 -14.089 2.764 3.630 1.00 0.00 C ATOM 0 H MET A 8 -12.240 6.109 -0.491 1.00 0.00 H new ATOM 0 HA MET A 8 -12.469 3.882 -0.010 1.00 0.00 H new ATOM 0 HB2 MET A 8 -15.466 4.118 -0.508 1.00 0.00 H new ATOM 0 HB3 MET A 8 -14.644 2.693 0.094 1.00 0.00 H new ATOM 0 HG2 MET A 8 -13.674 4.551 1.863 1.00 0.00 H new ATOM 0 HG3 MET A 8 -15.222 5.286 1.495 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.230 1.785 4.088 1.00 0.00 H new ATOM 0 HE2 MET A 8 -13.177 2.757 3.034 1.00 0.00 H new ATOM 0 HE3 MET A 8 -14.008 3.521 4.410 1.00 0.00 H new ATOM 128 N HIS A 9 -14.017 4.177 -2.985 1.00 0.00 N ATOM 129 CA HIS A 9 -13.975 3.688 -4.405 1.00 0.00 C ATOM 130 C HIS A 9 -12.697 4.243 -5.068 1.00 0.00 C ATOM 131 O HIS A 9 -11.891 3.486 -5.581 1.00 0.00 O ATOM 132 CB HIS A 9 -15.226 4.172 -5.160 1.00 0.00 C ATOM 133 CG HIS A 9 -15.390 3.391 -6.435 1.00 0.00 C ATOM 134 ND1 HIS A 9 -14.720 3.729 -7.601 1.00 0.00 N ATOM 135 CD2 HIS A 9 -16.141 2.285 -6.742 1.00 0.00 C ATOM 136 CE1 HIS A 9 -15.080 2.842 -8.547 1.00 0.00 C ATOM 137 NE2 HIS A 9 -15.945 1.940 -8.075 1.00 0.00 N ATOM 0 H HIS A 9 -14.694 4.920 -2.811 1.00 0.00 H new ATOM 0 HA HIS A 9 -13.961 2.598 -4.432 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -16.109 4.050 -4.533 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -15.138 5.235 -5.384 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -16.787 1.761 -6.053 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -14.714 2.858 -9.563 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -16.370 1.165 -8.583 1.00 0.00 H new ATOM 145 N ASN A 10 -12.499 5.556 -5.024 1.00 0.00 N ATOM 146 CA ASN A 10 -11.257 6.174 -5.612 1.00 0.00 C ATOM 147 C ASN A 10 -10.173 6.387 -4.518 1.00 0.00 C ATOM 148 O ASN A 10 -9.016 6.597 -4.841 1.00 0.00 O ATOM 149 CB ASN A 10 -11.587 7.521 -6.313 1.00 0.00 C ATOM 150 CG ASN A 10 -12.170 8.583 -5.351 1.00 0.00 C ATOM 151 OD1 ASN A 10 -11.670 8.803 -4.268 1.00 0.00 O ATOM 152 ND2 ASN A 10 -13.215 9.278 -5.720 1.00 0.00 N ATOM 0 H ASN A 10 -13.149 6.221 -4.604 1.00 0.00 H new ATOM 0 HA ASN A 10 -10.863 5.485 -6.359 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -10.681 7.915 -6.773 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -12.299 7.339 -7.118 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -13.597 9.992 -5.100 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -13.648 9.106 -6.628 1.00 0.00 H new ATOM 159 N LEU A 11 -10.541 6.352 -3.239 1.00 0.00 N ATOM 160 CA LEU A 11 -9.547 6.568 -2.132 1.00 0.00 C ATOM 161 C LEU A 11 -9.556 5.380 -1.150 1.00 0.00 C ATOM 162 O LEU A 11 -10.324 4.448 -1.301 1.00 0.00 O ATOM 163 CB LEU A 11 -9.937 7.852 -1.382 1.00 0.00 C ATOM 164 CG LEU A 11 -9.130 9.042 -1.926 1.00 0.00 C ATOM 165 CD1 LEU A 11 -10.008 10.300 -1.954 1.00 0.00 C ATOM 166 CD2 LEU A 11 -7.911 9.285 -1.027 1.00 0.00 C ATOM 0 H LEU A 11 -11.496 6.181 -2.923 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.546 6.654 -2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -11.004 8.042 -1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.749 7.732 -0.315 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.797 8.817 -2.939 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.429 11.139 -2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.871 10.127 -2.597 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.348 10.529 -0.944 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.338 10.129 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.245 9.505 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.283 8.394 -1.017 1.00 0.00 H new ATOM 178 N GLY A 12 -8.713 5.426 -0.129 1.00 0.00 N ATOM 179 CA GLY A 12 -8.668 4.324 0.895 1.00 0.00 C ATOM 180 C GLY A 12 -9.195 4.829 2.257 1.00 0.00 C ATOM 181 O GLY A 12 -8.806 4.307 3.286 1.00 0.00 O ATOM 0 H GLY A 12 -8.053 6.186 0.035 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.269 3.480 0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.645 3.963 1.005 1.00 0.00 H new ATOM 185 N LYS A 13 -10.082 5.835 2.258 1.00 0.00 N ATOM 186 CA LYS A 13 -10.673 6.415 3.524 1.00 0.00 C ATOM 187 C LYS A 13 -9.597 7.148 4.364 1.00 0.00 C ATOM 188 O LYS A 13 -9.595 8.365 4.421 1.00 0.00 O ATOM 189 CB LYS A 13 -11.369 5.311 4.348 1.00 0.00 C ATOM 190 CG LYS A 13 -12.393 5.936 5.309 1.00 0.00 C ATOM 191 CD LYS A 13 -13.649 6.369 4.532 1.00 0.00 C ATOM 192 CE LYS A 13 -14.866 6.375 5.466 1.00 0.00 C ATOM 193 NZ LYS A 13 -16.122 6.265 4.662 1.00 0.00 N ATOM 0 H LYS A 13 -10.421 6.281 1.406 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.422 7.154 3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.867 4.608 3.681 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.628 4.745 4.912 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.664 5.217 6.082 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.953 6.796 5.813 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.500 7.362 4.108 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.823 5.689 3.698 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.800 5.545 6.170 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.879 7.292 6.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.884 5.885 5.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.393 7.206 4.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.963 5.627 3.856 1.00 0.00 H new ATOM 207 N HIS A 14 -8.700 6.421 5.015 1.00 0.00 N ATOM 208 CA HIS A 14 -7.630 7.068 5.858 1.00 0.00 C ATOM 209 C HIS A 14 -6.231 6.470 5.549 1.00 0.00 C ATOM 210 O HIS A 14 -5.254 7.198 5.533 1.00 0.00 O ATOM 211 CB HIS A 14 -7.976 6.903 7.361 1.00 0.00 C ATOM 212 CG HIS A 14 -7.994 5.446 7.772 1.00 0.00 C ATOM 213 ND1 HIS A 14 -6.917 4.844 8.402 1.00 0.00 N ATOM 214 CD2 HIS A 14 -8.944 4.464 7.637 1.00 0.00 C ATOM 215 CE1 HIS A 14 -7.241 3.557 8.621 1.00 0.00 C ATOM 216 NE2 HIS A 14 -8.466 3.272 8.174 1.00 0.00 N ATOM 0 H HIS A 14 -8.666 5.402 4.996 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.594 8.130 5.615 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -7.246 7.443 7.964 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.949 7.350 7.562 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.915 4.596 7.183 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.589 2.841 9.100 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.948 2.374 8.217 1.00 0.00 H new ATOM 224 N LEU A 15 -6.134 5.155 5.317 1.00 0.00 N ATOM 225 CA LEU A 15 -4.818 4.485 5.017 1.00 0.00 C ATOM 226 C LEU A 15 -3.855 4.651 6.219 1.00 0.00 C ATOM 227 O LEU A 15 -2.914 5.430 6.179 1.00 0.00 O ATOM 228 CB LEU A 15 -4.204 5.065 3.718 1.00 0.00 C ATOM 229 CG LEU A 15 -3.195 4.064 3.133 1.00 0.00 C ATOM 230 CD1 LEU A 15 -3.884 3.159 2.109 1.00 0.00 C ATOM 231 CD2 LEU A 15 -2.037 4.812 2.466 1.00 0.00 C ATOM 0 H LEU A 15 -6.932 4.520 5.326 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.984 3.419 4.860 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.991 5.270 2.992 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.710 6.013 3.929 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.803 3.450 3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.160 2.454 1.701 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.692 2.610 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.292 3.768 1.302 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.328 4.093 2.055 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.424 5.440 1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.534 5.436 3.204 1.00 0.00 H new ATOM 243 N SER A 16 -4.100 3.904 7.287 1.00 0.00 N ATOM 244 CA SER A 16 -3.225 3.973 8.522 1.00 0.00 C ATOM 245 C SER A 16 -3.642 2.903 9.575 1.00 0.00 C ATOM 246 O SER A 16 -3.634 3.162 10.771 1.00 0.00 O ATOM 247 CB SER A 16 -3.319 5.383 9.143 1.00 0.00 C ATOM 248 OG SER A 16 -2.034 5.771 9.614 1.00 0.00 O ATOM 0 H SER A 16 -4.875 3.245 7.356 1.00 0.00 H new ATOM 0 HA SER A 16 -2.197 3.767 8.224 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.679 6.097 8.402 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.037 5.385 9.963 1.00 0.00 H new ATOM 0 HG SER A 16 -2.087 6.667 10.008 1.00 0.00 H new ATOM 254 N SER A 17 -3.990 1.702 9.138 1.00 0.00 N ATOM 255 CA SER A 17 -4.398 0.603 10.090 1.00 0.00 C ATOM 256 C SER A 17 -3.427 -0.597 9.970 1.00 0.00 C ATOM 257 O SER A 17 -2.466 -0.547 9.219 1.00 0.00 O ATOM 258 CB SER A 17 -5.830 0.146 9.742 1.00 0.00 C ATOM 259 OG SER A 17 -5.863 -0.353 8.405 1.00 0.00 O ATOM 0 H SER A 17 -4.008 1.436 8.153 1.00 0.00 H new ATOM 0 HA SER A 17 -4.364 0.979 11.112 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.154 -0.628 10.438 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.524 0.980 9.847 1.00 0.00 H new ATOM 0 HG SER A 17 -6.773 -0.644 8.187 1.00 0.00 H new ATOM 265 N MET A 18 -3.697 -1.693 10.679 1.00 0.00 N ATOM 266 CA MET A 18 -2.823 -2.924 10.570 1.00 0.00 C ATOM 267 C MET A 18 -2.913 -3.482 9.123 1.00 0.00 C ATOM 268 O MET A 18 -1.979 -4.095 8.637 1.00 0.00 O ATOM 269 CB MET A 18 -3.287 -3.996 11.573 1.00 0.00 C ATOM 270 CG MET A 18 -2.080 -4.540 12.347 1.00 0.00 C ATOM 271 SD MET A 18 -1.722 -3.458 13.757 1.00 0.00 S ATOM 272 CE MET A 18 -0.234 -2.675 13.085 1.00 0.00 C ATOM 0 H MET A 18 -4.482 -1.782 11.324 1.00 0.00 H new ATOM 0 HA MET A 18 -1.791 -2.657 10.799 1.00 0.00 H new ATOM 0 HB2 MET A 18 -4.013 -3.569 12.266 1.00 0.00 H new ATOM 0 HB3 MET A 18 -3.789 -4.808 11.046 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.285 -5.552 12.696 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.211 -4.599 11.691 1.00 0.00 H new ATOM 0 HE1 MET A 18 0.304 -2.168 13.886 1.00 0.00 H new ATOM 0 HE2 MET A 18 0.408 -3.435 12.641 1.00 0.00 H new ATOM 0 HE3 MET A 18 -0.517 -1.949 12.323 1.00 0.00 H new ATOM 282 N GLU A 19 -4.009 -3.208 8.413 1.00 0.00 N ATOM 283 CA GLU A 19 -4.152 -3.631 6.976 1.00 0.00 C ATOM 284 C GLU A 19 -3.666 -2.419 6.136 1.00 0.00 C ATOM 285 O GLU A 19 -4.366 -1.890 5.284 1.00 0.00 O ATOM 286 CB GLU A 19 -5.632 -3.965 6.651 1.00 0.00 C ATOM 287 CG GLU A 19 -6.280 -4.787 7.787 1.00 0.00 C ATOM 288 CD GLU A 19 -7.157 -3.874 8.660 1.00 0.00 C ATOM 289 OE1 GLU A 19 -8.319 -3.708 8.328 1.00 0.00 O ATOM 290 OE2 GLU A 19 -6.650 -3.352 9.643 1.00 0.00 O ATOM 0 H GLU A 19 -4.814 -2.702 8.784 1.00 0.00 H new ATOM 0 HA GLU A 19 -3.573 -4.529 6.759 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.192 -3.042 6.501 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.685 -4.525 5.717 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.883 -5.592 7.367 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.506 -5.254 8.397 1.00 0.00 H new ATOM 297 N ARG A 20 -2.461 -1.958 6.441 1.00 0.00 N ATOM 298 CA ARG A 20 -1.846 -0.753 5.782 1.00 0.00 C ATOM 299 C ARG A 20 -0.393 -0.613 6.269 1.00 0.00 C ATOM 300 O ARG A 20 0.479 -0.389 5.504 1.00 0.00 O ATOM 301 CB ARG A 20 -2.622 0.511 6.200 1.00 0.00 C ATOM 302 CG ARG A 20 -2.210 1.705 5.332 1.00 0.00 C ATOM 303 CD ARG A 20 -0.787 2.154 5.698 1.00 0.00 C ATOM 304 NE ARG A 20 -0.670 3.645 5.640 1.00 0.00 N ATOM 305 CZ ARG A 20 0.252 4.266 6.332 1.00 0.00 C ATOM 306 NH1 ARG A 20 1.517 4.012 6.108 1.00 0.00 N ATOM 307 NH2 ARG A 20 -0.093 5.149 7.234 1.00 0.00 N ATOM 0 H ARG A 20 -1.862 -2.388 7.146 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.880 -0.870 4.699 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.693 0.336 6.103 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.429 0.733 7.250 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.254 1.431 4.278 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.909 2.529 5.477 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.536 1.803 6.699 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.070 1.701 5.013 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.313 4.181 5.057 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.782 3.332 5.396 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.237 4.494 6.646 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.079 5.353 7.397 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.624 5.634 7.774 1.00 0.00 H new ATOM 321 N VAL A 21 -0.167 -0.732 7.548 1.00 0.00 N ATOM 322 CA VAL A 21 1.211 -0.621 8.180 1.00 0.00 C ATOM 323 C VAL A 21 2.290 -1.323 7.324 1.00 0.00 C ATOM 324 O VAL A 21 3.373 -0.800 7.143 1.00 0.00 O ATOM 325 CB VAL A 21 1.104 -1.239 9.592 1.00 0.00 C ATOM 326 CG1 VAL A 21 0.537 -2.650 9.473 1.00 0.00 C ATOM 327 CG2 VAL A 21 2.460 -1.302 10.289 1.00 0.00 C ATOM 0 H VAL A 21 -0.909 -0.910 8.225 1.00 0.00 H new ATOM 0 HA VAL A 21 1.523 0.421 8.243 1.00 0.00 H new ATOM 0 HB VAL A 21 0.449 -0.606 10.190 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.458 -3.095 10.465 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.451 -2.608 9.014 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.199 -3.257 8.855 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.340 -1.743 11.279 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.144 -1.913 9.700 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.866 -0.295 10.387 1.00 0.00 H new ATOM 337 N GLU A 22 1.960 -2.457 6.759 1.00 0.00 N ATOM 338 CA GLU A 22 2.893 -3.196 5.851 1.00 0.00 C ATOM 339 C GLU A 22 3.237 -2.297 4.630 1.00 0.00 C ATOM 340 O GLU A 22 4.381 -2.192 4.232 1.00 0.00 O ATOM 341 CB GLU A 22 2.145 -4.435 5.382 1.00 0.00 C ATOM 342 CG GLU A 22 1.903 -5.438 6.539 1.00 0.00 C ATOM 343 CD GLU A 22 3.164 -5.633 7.397 1.00 0.00 C ATOM 344 OE1 GLU A 22 4.065 -6.326 6.951 1.00 0.00 O ATOM 345 OE2 GLU A 22 3.204 -5.081 8.486 1.00 0.00 O ATOM 0 H GLU A 22 1.058 -2.914 6.893 1.00 0.00 H new ATOM 0 HA GLU A 22 3.821 -3.463 6.357 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.188 -4.140 4.952 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.713 -4.924 4.591 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.088 -5.079 7.167 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.590 -6.398 6.129 1.00 0.00 H new ATOM 352 N TRP A 23 2.220 -1.630 4.089 1.00 0.00 N ATOM 353 CA TRP A 23 2.332 -0.655 2.932 1.00 0.00 C ATOM 354 C TRP A 23 3.564 0.241 3.073 1.00 0.00 C ATOM 355 O TRP A 23 4.389 0.315 2.180 1.00 0.00 O ATOM 356 CB TRP A 23 1.098 0.265 3.004 1.00 0.00 C ATOM 357 CG TRP A 23 0.942 1.086 1.787 1.00 0.00 C ATOM 358 CD1 TRP A 23 0.440 0.639 0.646 1.00 0.00 C ATOM 359 CD2 TRP A 23 1.254 2.483 1.594 1.00 0.00 C ATOM 360 NE1 TRP A 23 0.429 1.669 -0.278 1.00 0.00 N ATOM 361 CE2 TRP A 23 0.926 2.835 0.269 1.00 0.00 C ATOM 362 CE3 TRP A 23 1.794 3.464 2.434 1.00 0.00 C ATOM 363 CZ2 TRP A 23 1.127 4.129 -0.208 1.00 0.00 C ATOM 364 CZ3 TRP A 23 1.994 4.763 1.967 1.00 0.00 C ATOM 365 CH2 TRP A 23 1.664 5.101 0.645 1.00 0.00 C ATOM 0 H TRP A 23 1.263 -1.732 4.427 1.00 0.00 H new ATOM 0 HA TRP A 23 2.404 -1.214 1.999 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.203 -0.341 3.149 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.184 0.918 3.872 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.094 -0.368 0.466 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.097 1.579 -1.238 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.058 3.213 3.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.871 4.380 -1.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.405 5.513 2.626 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.824 6.107 0.287 1.00 0.00 H new ATOM 376 N LEU A 24 3.639 0.958 4.181 1.00 0.00 N ATOM 377 CA LEU A 24 4.769 1.907 4.419 1.00 0.00 C ATOM 378 C LEU A 24 6.144 1.195 4.257 1.00 0.00 C ATOM 379 O LEU A 24 7.064 1.763 3.689 1.00 0.00 O ATOM 380 CB LEU A 24 4.609 2.595 5.805 1.00 0.00 C ATOM 381 CG LEU A 24 5.184 1.754 6.961 1.00 0.00 C ATOM 382 CD1 LEU A 24 6.618 2.206 7.269 1.00 0.00 C ATOM 383 CD2 LEU A 24 4.319 1.948 8.212 1.00 0.00 C ATOM 0 H LEU A 24 2.953 0.919 4.934 1.00 0.00 H new ATOM 0 HA LEU A 24 4.740 2.691 3.662 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.108 3.564 5.784 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.552 2.785 5.991 1.00 0.00 H new ATOM 0 HG LEU A 24 5.187 0.703 6.671 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.020 1.608 8.087 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.239 2.074 6.383 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.614 3.258 7.556 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.725 1.354 9.031 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.318 3.001 8.494 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.299 1.628 8.002 1.00 0.00 H new ATOM 395 N ARG A 25 6.266 -0.054 4.705 1.00 0.00 N ATOM 396 CA ARG A 25 7.550 -0.829 4.533 1.00 0.00 C ATOM 397 C ARG A 25 7.702 -1.190 3.045 1.00 0.00 C ATOM 398 O ARG A 25 8.774 -1.051 2.483 1.00 0.00 O ATOM 399 CB ARG A 25 7.512 -2.122 5.366 1.00 0.00 C ATOM 400 CG ARG A 25 8.084 -1.869 6.770 1.00 0.00 C ATOM 401 CD ARG A 25 7.006 -1.284 7.697 1.00 0.00 C ATOM 402 NE ARG A 25 5.810 -2.182 7.742 1.00 0.00 N ATOM 403 CZ ARG A 25 5.842 -3.298 8.420 1.00 0.00 C ATOM 404 NH1 ARG A 25 5.500 -3.301 9.685 1.00 0.00 N ATOM 405 NH2 ARG A 25 6.210 -4.408 7.829 1.00 0.00 N ATOM 0 H ARG A 25 5.524 -0.565 5.183 1.00 0.00 H new ATOM 0 HA ARG A 25 8.390 -0.222 4.870 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.486 -2.483 5.443 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.087 -2.902 4.867 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.463 -2.802 7.188 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.928 -1.182 6.706 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.411 -1.157 8.701 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.713 -0.295 7.345 1.00 0.00 H new ATOM 0 HE ARG A 25 4.962 -1.920 7.239 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.210 -2.434 10.137 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.524 -4.171 10.218 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.470 -4.399 6.843 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.236 -5.281 8.355 1.00 0.00 H new ATOM 419 N LYS A 26 6.613 -1.625 2.409 1.00 0.00 N ATOM 420 CA LYS A 26 6.626 -1.980 0.946 1.00 0.00 C ATOM 421 C LYS A 26 7.161 -0.793 0.118 1.00 0.00 C ATOM 422 O LYS A 26 7.864 -1.008 -0.833 1.00 0.00 O ATOM 423 CB LYS A 26 5.190 -2.329 0.498 1.00 0.00 C ATOM 424 CG LYS A 26 5.155 -2.730 -0.987 1.00 0.00 C ATOM 425 CD LYS A 26 5.407 -4.235 -1.133 1.00 0.00 C ATOM 426 CE LYS A 26 5.182 -4.659 -2.591 1.00 0.00 C ATOM 427 NZ LYS A 26 6.286 -4.135 -3.455 1.00 0.00 N ATOM 0 H LYS A 26 5.706 -1.747 2.860 1.00 0.00 H new ATOM 0 HA LYS A 26 7.278 -2.839 0.786 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.804 -3.146 1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.536 -1.472 0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.188 -2.472 -1.419 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.910 -2.172 -1.540 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.426 -4.474 -0.828 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.739 -4.791 -0.475 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.141 -5.746 -2.660 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.223 -4.281 -2.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.272 -4.625 -4.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.154 -3.115 -3.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.200 -4.300 -2.988 1.00 0.00 H new ATOM 441 N LYS A 27 6.850 0.447 0.486 1.00 0.00 N ATOM 442 CA LYS A 27 7.376 1.642 -0.280 1.00 0.00 C ATOM 443 C LYS A 27 8.915 1.605 -0.310 1.00 0.00 C ATOM 444 O LYS A 27 9.517 1.834 -1.345 1.00 0.00 O ATOM 445 CB LYS A 27 6.898 2.943 0.382 1.00 0.00 C ATOM 446 CG LYS A 27 5.754 3.545 -0.440 1.00 0.00 C ATOM 447 CD LYS A 27 4.407 2.998 0.058 1.00 0.00 C ATOM 448 CE LYS A 27 3.969 1.792 -0.792 1.00 0.00 C ATOM 449 NZ LYS A 27 3.566 2.240 -2.162 1.00 0.00 N ATOM 0 H LYS A 27 6.256 0.678 1.282 1.00 0.00 H new ATOM 0 HA LYS A 27 6.997 1.605 -1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.563 2.744 1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.723 3.652 0.451 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.768 4.632 -0.357 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.887 3.304 -1.495 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.492 2.702 1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.649 3.780 0.009 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.785 1.073 -0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.136 1.282 -0.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.928 1.535 -2.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.077 3.156 -2.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.413 2.341 -2.757 1.00 0.00 H new ATOM 463 N LEU A 28 9.546 1.279 0.810 1.00 0.00 N ATOM 464 CA LEU A 28 11.047 1.177 0.854 1.00 0.00 C ATOM 465 C LEU A 28 11.483 -0.060 0.040 1.00 0.00 C ATOM 466 O LEU A 28 12.359 0.031 -0.806 1.00 0.00 O ATOM 467 CB LEU A 28 11.521 1.045 2.313 1.00 0.00 C ATOM 468 CG LEU A 28 11.242 2.354 3.071 1.00 0.00 C ATOM 469 CD1 LEU A 28 10.770 2.039 4.493 1.00 0.00 C ATOM 470 CD2 LEU A 28 12.520 3.197 3.129 1.00 0.00 C ATOM 0 H LEU A 28 9.079 1.080 1.695 1.00 0.00 H new ATOM 0 HA LEU A 28 11.493 2.075 0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.007 0.216 2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.587 0.818 2.340 1.00 0.00 H new ATOM 0 HG LEU A 28 10.464 2.911 2.550 1.00 0.00 H new ATOM 0 HD11 LEU A 28 10.574 2.969 5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 28 9.857 1.446 4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.543 1.477 5.017 1.00 0.00 H new ATOM 0 HD21 LEU A 28 12.320 4.124 3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 28 13.301 2.639 3.646 1.00 0.00 H new ATOM 0 HD23 LEU A 28 12.849 3.429 2.116 1.00 0.00 H new ATOM 482 N GLN A 29 10.846 -1.200 0.271 1.00 0.00 N ATOM 483 CA GLN A 29 11.169 -2.454 -0.499 1.00 0.00 C ATOM 484 C GLN A 29 10.094 -2.649 -1.600 1.00 0.00 C ATOM 485 O GLN A 29 9.394 -3.653 -1.638 1.00 0.00 O ATOM 486 CB GLN A 29 11.214 -3.668 0.467 1.00 0.00 C ATOM 487 CG GLN A 29 9.858 -3.879 1.174 1.00 0.00 C ATOM 488 CD GLN A 29 10.085 -4.194 2.657 1.00 0.00 C ATOM 489 OE1 GLN A 29 10.236 -3.301 3.465 1.00 0.00 O ATOM 490 NE2 GLN A 29 10.120 -5.436 3.055 1.00 0.00 N ATOM 0 H GLN A 29 10.110 -1.311 0.968 1.00 0.00 H new ATOM 0 HA GLN A 29 12.148 -2.370 -0.971 1.00 0.00 H new ATOM 0 HB2 GLN A 29 11.479 -4.567 -0.089 1.00 0.00 H new ATOM 0 HB3 GLN A 29 11.994 -3.512 1.212 1.00 0.00 H new ATOM 0 HG2 GLN A 29 9.243 -2.985 1.073 1.00 0.00 H new ATOM 0 HG3 GLN A 29 9.314 -4.695 0.699 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.994 -6.191 2.381 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.274 -5.652 4.040 1.00 0.00 H new ATOM 499 N ASP A 30 9.936 -1.667 -2.477 1.00 0.00 N ATOM 500 CA ASP A 30 8.885 -1.759 -3.552 1.00 0.00 C ATOM 501 C ASP A 30 9.451 -2.304 -4.887 1.00 0.00 C ATOM 502 O ASP A 30 8.733 -2.348 -5.874 1.00 0.00 O ATOM 503 CB ASP A 30 8.250 -0.366 -3.770 1.00 0.00 C ATOM 504 CG ASP A 30 6.711 -0.471 -3.737 1.00 0.00 C ATOM 505 OD1 ASP A 30 6.161 -1.208 -4.543 1.00 0.00 O ATOM 506 OD2 ASP A 30 6.106 0.185 -2.907 1.00 0.00 O ATOM 0 H ASP A 30 10.490 -0.811 -2.491 1.00 0.00 H new ATOM 0 HA ASP A 30 8.127 -2.467 -3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.591 0.322 -2.997 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.573 0.043 -4.727 1.00 0.00 H new ATOM 511 N VAL A 31 10.705 -2.747 -4.933 1.00 0.00 N ATOM 512 CA VAL A 31 11.267 -3.304 -6.214 1.00 0.00 C ATOM 513 C VAL A 31 12.025 -4.616 -5.948 1.00 0.00 C ATOM 514 O VAL A 31 11.565 -5.647 -6.379 1.00 0.00 O ATOM 515 CB VAL A 31 12.187 -2.285 -6.945 1.00 0.00 C ATOM 516 CG1 VAL A 31 11.368 -1.523 -7.991 1.00 0.00 C ATOM 517 CG2 VAL A 31 12.815 -1.268 -5.970 1.00 0.00 C ATOM 0 H VAL A 31 11.351 -2.744 -4.143 1.00 0.00 H new ATOM 0 HA VAL A 31 10.422 -3.509 -6.872 1.00 0.00 H new ATOM 0 HB VAL A 31 12.994 -2.848 -7.415 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.010 -0.808 -8.505 1.00 0.00 H new ATOM 0 HG12 VAL A 31 10.957 -2.227 -8.714 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.554 -0.991 -7.499 1.00 0.00 H new ATOM 0 HG21 VAL A 31 13.449 -0.576 -6.524 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.025 -0.711 -5.466 1.00 0.00 H new ATOM 0 HG23 VAL A 31 13.415 -1.797 -5.229 1.00 0.00 H new ATOM 527 N HIS A 32 13.166 -4.592 -5.253 1.00 0.00 N ATOM 528 CA HIS A 32 13.961 -5.863 -4.971 1.00 0.00 C ATOM 529 C HIS A 32 13.035 -7.027 -4.535 1.00 0.00 C ATOM 530 O HIS A 32 13.179 -8.142 -5.004 1.00 0.00 O ATOM 531 CB HIS A 32 14.998 -5.587 -3.869 1.00 0.00 C ATOM 532 CG HIS A 32 16.112 -6.595 -3.962 1.00 0.00 C ATOM 533 ND1 HIS A 32 16.308 -7.573 -2.999 1.00 0.00 N ATOM 534 CD2 HIS A 32 17.090 -6.797 -4.904 1.00 0.00 C ATOM 535 CE1 HIS A 32 17.367 -8.311 -3.381 1.00 0.00 C ATOM 536 NE2 HIS A 32 17.880 -7.881 -4.536 1.00 0.00 N ATOM 0 H HIS A 32 13.580 -3.743 -4.869 1.00 0.00 H new ATOM 0 HA HIS A 32 14.464 -6.159 -5.891 1.00 0.00 H new ATOM 0 HB2 HIS A 32 15.397 -4.578 -3.975 1.00 0.00 H new ATOM 0 HB3 HIS A 32 14.525 -5.642 -2.888 1.00 0.00 H new ATOM 0 HD2 HIS A 32 17.226 -6.204 -5.796 1.00 0.00 H new ATOM 0 HE1 HIS A 32 17.755 -9.149 -2.821 1.00 0.00 H new ATOM 0 HE2 HIS A 32 18.679 -8.265 -5.040 1.00 0.00 H new ATOM 544 N ASN A 33 12.081 -6.745 -3.663 1.00 0.00 N ATOM 545 CA ASN A 33 11.090 -7.779 -3.177 1.00 0.00 C ATOM 546 C ASN A 33 10.343 -8.487 -4.356 1.00 0.00 C ATOM 547 O ASN A 33 9.923 -9.622 -4.215 1.00 0.00 O ATOM 548 CB ASN A 33 10.046 -7.069 -2.272 1.00 0.00 C ATOM 549 CG ASN A 33 8.980 -6.340 -3.130 1.00 0.00 C ATOM 550 OD1 ASN A 33 7.815 -6.671 -3.074 1.00 0.00 O ATOM 551 ND2 ASN A 33 9.335 -5.360 -3.926 1.00 0.00 N ATOM 0 H ASN A 33 11.945 -5.819 -3.258 1.00 0.00 H new ATOM 0 HA ASN A 33 11.640 -8.545 -2.630 1.00 0.00 H new ATOM 0 HB2 ASN A 33 9.561 -7.800 -1.625 1.00 0.00 H new ATOM 0 HB3 ASN A 33 10.549 -6.353 -1.622 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.633 -4.883 -4.492 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.313 -5.075 -3.979 1.00 0.00 H new ATOM 558 N PHE A 34 10.135 -7.799 -5.479 1.00 0.00 N ATOM 559 CA PHE A 34 9.375 -8.391 -6.625 1.00 0.00 C ATOM 560 C PHE A 34 10.162 -8.288 -7.942 1.00 0.00 C ATOM 561 O PHE A 34 10.839 -9.233 -8.305 1.00 0.00 O ATOM 562 CB PHE A 34 8.043 -7.645 -6.763 1.00 0.00 C ATOM 563 CG PHE A 34 7.257 -8.216 -7.935 1.00 0.00 C ATOM 564 CD1 PHE A 34 6.871 -9.562 -7.937 1.00 0.00 C ATOM 565 CD2 PHE A 34 6.935 -7.396 -9.025 1.00 0.00 C ATOM 566 CE1 PHE A 34 6.156 -10.085 -9.020 1.00 0.00 C ATOM 567 CE2 PHE A 34 6.223 -7.920 -10.109 1.00 0.00 C ATOM 568 CZ PHE A 34 5.833 -9.264 -10.107 1.00 0.00 C ATOM 0 H PHE A 34 10.467 -6.848 -5.637 1.00 0.00 H new ATOM 0 HA PHE A 34 9.207 -9.449 -6.423 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.465 -7.739 -5.844 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.225 -6.581 -6.918 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.126 -10.197 -7.102 1.00 0.00 H new ATOM 0 HD2 PHE A 34 7.237 -6.359 -9.028 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.853 -11.122 -9.017 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.974 -7.287 -10.948 1.00 0.00 H new ATOM 0 HZ PHE A 34 5.283 -9.668 -10.944 1.00 0.00 H new ATOM 578 N VAL A 35 10.047 -7.146 -8.658 1.00 0.00 N ATOM 579 CA VAL A 35 10.745 -6.915 -9.970 1.00 0.00 C ATOM 580 C VAL A 35 10.703 -8.193 -10.827 1.00 0.00 C ATOM 581 O VAL A 35 9.618 -8.713 -11.052 1.00 0.00 O ATOM 582 CB VAL A 35 12.161 -6.393 -9.677 1.00 0.00 C ATOM 583 CG1 VAL A 35 12.001 -4.984 -9.114 1.00 0.00 C ATOM 584 CG2 VAL A 35 12.877 -7.295 -8.642 1.00 0.00 C ATOM 0 H VAL A 35 9.475 -6.357 -8.357 1.00 0.00 H new ATOM 0 HA VAL A 35 10.239 -6.156 -10.566 1.00 0.00 H new ATOM 0 HB VAL A 35 12.765 -6.394 -10.584 1.00 0.00 H new ATOM 0 HG11 VAL A 35 12.983 -4.568 -8.889 1.00 0.00 H new ATOM 0 HG12 VAL A 35 11.500 -4.353 -9.848 1.00 0.00 H new ATOM 0 HG13 VAL A 35 11.406 -5.022 -8.202 1.00 0.00 H new ATOM 0 HG21 VAL A 35 13.877 -6.906 -8.451 1.00 0.00 H new ATOM 0 HG22 VAL A 35 12.308 -7.305 -7.713 1.00 0.00 H new ATOM 0 HG23 VAL A 35 12.951 -8.310 -9.033 1.00 0.00 H new ATOM 594 N ALA A 36 11.837 -8.732 -11.275 1.00 0.00 N ATOM 595 CA ALA A 36 11.822 -10.002 -12.064 1.00 0.00 C ATOM 596 C ALA A 36 10.967 -9.852 -13.356 1.00 0.00 C ATOM 597 O ALA A 36 10.248 -10.762 -13.748 1.00 0.00 O ATOM 598 CB ALA A 36 11.254 -11.086 -11.132 1.00 0.00 C ATOM 0 H ALA A 36 12.764 -8.335 -11.120 1.00 0.00 H new ATOM 0 HA ALA A 36 12.825 -10.268 -12.399 1.00 0.00 H new ATOM 0 HB1 ALA A 36 11.221 -12.039 -11.660 1.00 0.00 H new ATOM 0 HB2 ALA A 36 11.891 -11.180 -10.253 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.247 -10.808 -10.822 1.00 0.00 H new ATOM 604 N LEU A 37 11.049 -8.701 -14.010 1.00 0.00 N ATOM 605 CA LEU A 37 10.258 -8.452 -15.270 1.00 0.00 C ATOM 606 C LEU A 37 11.008 -7.466 -16.201 1.00 0.00 C ATOM 607 O LEU A 37 10.904 -7.635 -17.405 1.00 0.00 O ATOM 608 CB LEU A 37 8.856 -7.894 -14.919 1.00 0.00 C ATOM 609 CG LEU A 37 8.956 -6.639 -14.022 1.00 0.00 C ATOM 610 CD1 LEU A 37 8.651 -5.386 -14.848 1.00 0.00 C ATOM 611 CD2 LEU A 37 7.943 -6.743 -12.875 1.00 0.00 C ATOM 612 OXT LEU A 37 11.669 -6.562 -15.700 1.00 0.00 O ATOM 0 H LEU A 37 11.636 -7.920 -13.719 1.00 0.00 H new ATOM 0 HA LEU A 37 10.140 -9.400 -15.796 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.322 -7.646 -15.836 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.274 -8.662 -14.409 1.00 0.00 H new ATOM 0 HG LEU A 37 9.965 -6.572 -13.616 1.00 0.00 H new ATOM 0 HD11 LEU A 37 8.723 -4.504 -14.211 1.00 0.00 H new ATOM 0 HD12 LEU A 37 9.369 -5.304 -15.664 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.643 -5.457 -15.258 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.016 -5.857 -12.244 1.00 0.00 H new ATOM 0 HD22 LEU A 37 6.936 -6.815 -13.285 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.157 -7.631 -12.280 1.00 0.00 H new TER 624 LEU A 37