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 10 LYS NZ :NH3+ 175:sc= 0 (180deg=0) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -0.282 K(o=-0.28,f=-0.97) USER MOD Single : A 1 GLU N :NH3+ 178:sc= 0.107 (180deg=0.106) USER MOD Single : A 3 GLN : amide:sc= 0.17 X(o=0.17,f=0) USER MOD Single : A 5 MET CE :methyl -138:sc= -0.884 (180deg=-3.08!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 7 ASN : amide:sc= 1.08 K(o=1.1,f=-1.7!) USER MOD Single : A 13 ASN : amide:sc= 0.245 K(o=0.25,f=-1.9!) USER MOD Single : A 14 SER OG : rot 43:sc= 0.334 USER MOD Single : A 15 MET CE :methyl -135:sc= -0.842 (180deg=-2.32!) USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= 0.631 (180deg=0.537) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -1.15 K(o=-1.2,f=-0.23) USER MOD Single : A 29 HIS : no HD1:sc= -0.704 X(o=-0.7,f=-0.66) USER MOD Single : A 30 ASN : amide:sc= -0.135 X(o=-0.14,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 9.479 10.196 -10.548 1.00 0.00 N ATOM 2 CA GLU A 1 9.533 11.416 -9.676 1.00 0.00 C ATOM 3 C GLU A 1 9.773 11.010 -8.203 1.00 0.00 C ATOM 4 O GLU A 1 9.554 9.868 -7.821 1.00 0.00 O ATOM 5 CB GLU A 1 8.202 12.182 -9.790 1.00 0.00 C ATOM 6 CG GLU A 1 8.432 13.698 -9.653 1.00 0.00 C ATOM 7 CD GLU A 1 8.052 14.169 -8.239 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.878 14.113 -7.905 1.00 0.00 O ATOM 9 OE2 GLU A 1 8.944 14.583 -7.517 1.00 0.00 O ATOM 0 H1 GLU A 1 9.284 10.479 -11.529 1.00 0.00 H new ATOM 0 H2 GLU A 1 10.391 9.699 -10.506 1.00 0.00 H new ATOM 0 H3 GLU A 1 8.724 9.563 -10.214 1.00 0.00 H new ATOM 0 HA GLU A 1 10.354 12.053 -10.004 1.00 0.00 H new ATOM 0 HB2 GLU A 1 7.734 11.966 -10.750 1.00 0.00 H new ATOM 0 HB3 GLU A 1 7.514 11.842 -9.016 1.00 0.00 H new ATOM 0 HG2 GLU A 1 9.477 13.934 -9.854 1.00 0.00 H new ATOM 0 HG3 GLU A 1 7.837 14.232 -10.394 1.00 0.00 H new ATOM 18 N ILE A 2 10.214 11.950 -7.380 1.00 0.00 N ATOM 19 CA ILE A 2 10.472 11.668 -5.921 1.00 0.00 C ATOM 20 C ILE A 2 9.145 11.282 -5.236 1.00 0.00 C ATOM 21 O ILE A 2 8.192 12.045 -5.243 1.00 0.00 O ATOM 22 CB ILE A 2 11.074 12.918 -5.226 1.00 0.00 C ATOM 23 CG1 ILE A 2 12.355 13.397 -5.954 1.00 0.00 C ATOM 24 CG2 ILE A 2 11.413 12.599 -3.760 1.00 0.00 C ATOM 25 CD1 ILE A 2 13.382 12.259 -6.086 1.00 0.00 C ATOM 0 H ILE A 2 10.407 12.910 -7.664 1.00 0.00 H new ATOM 0 HA ILE A 2 11.184 10.847 -5.838 1.00 0.00 H new ATOM 0 HB ILE A 2 10.329 13.713 -5.266 1.00 0.00 H new ATOM 0 HG12 ILE A 2 12.095 13.771 -6.944 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.798 14.228 -5.405 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.835 13.484 -3.283 1.00 0.00 H new ATOM 0 HG22 ILE A 2 10.506 12.300 -3.234 1.00 0.00 H new ATOM 0 HG23 ILE A 2 12.139 11.786 -3.723 1.00 0.00 H new ATOM 0 HD11 ILE A 2 14.269 12.627 -6.601 1.00 0.00 H new ATOM 0 HD12 ILE A 2 13.660 11.903 -5.094 1.00 0.00 H new ATOM 0 HD13 ILE A 2 12.945 11.439 -6.657 1.00 0.00 H new ATOM 37 N GLN A 3 9.093 10.084 -4.662 1.00 0.00 N ATOM 38 CA GLN A 3 7.851 9.573 -3.970 1.00 0.00 C ATOM 39 C GLN A 3 6.636 9.557 -4.942 1.00 0.00 C ATOM 40 O GLN A 3 5.503 9.785 -4.537 1.00 0.00 O ATOM 41 CB GLN A 3 7.551 10.451 -2.735 1.00 0.00 C ATOM 42 CG GLN A 3 6.865 9.607 -1.648 1.00 0.00 C ATOM 43 CD GLN A 3 5.657 10.363 -1.082 1.00 0.00 C ATOM 44 OE1 GLN A 3 5.737 10.952 -0.024 1.00 0.00 O ATOM 45 NE2 GLN A 3 4.530 10.372 -1.744 1.00 0.00 N ATOM 0 H GLN A 3 9.876 9.431 -4.647 1.00 0.00 H new ATOM 0 HA GLN A 3 8.026 8.547 -3.646 1.00 0.00 H new ATOM 0 HB2 GLN A 3 8.476 10.877 -2.347 1.00 0.00 H new ATOM 0 HB3 GLN A 3 6.910 11.286 -3.018 1.00 0.00 H new ATOM 0 HG2 GLN A 3 6.544 8.653 -2.065 1.00 0.00 H new ATOM 0 HG3 GLN A 3 7.572 9.384 -0.849 1.00 0.00 H new ATOM 0 HE21 GLN A 3 4.457 9.879 -2.634 1.00 0.00 H new ATOM 0 HE22 GLN A 3 3.723 10.872 -1.371 1.00 0.00 H new ATOM 54 N LEU A 4 6.866 9.280 -6.219 1.00 0.00 N ATOM 55 CA LEU A 4 5.744 9.243 -7.215 1.00 0.00 C ATOM 56 C LEU A 4 6.116 8.311 -8.384 1.00 0.00 C ATOM 57 O LEU A 4 7.039 8.584 -9.142 1.00 0.00 O ATOM 58 CB LEU A 4 5.474 10.666 -7.735 1.00 0.00 C ATOM 59 CG LEU A 4 4.109 10.724 -8.441 1.00 0.00 C ATOM 60 CD1 LEU A 4 3.311 11.924 -7.926 1.00 0.00 C ATOM 61 CD2 LEU A 4 4.323 10.870 -9.953 1.00 0.00 C ATOM 0 H LEU A 4 7.788 9.079 -6.607 1.00 0.00 H new ATOM 0 HA LEU A 4 4.843 8.861 -6.735 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.493 11.374 -6.906 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.262 10.964 -8.427 1.00 0.00 H new ATOM 0 HG LEU A 4 3.558 9.807 -8.234 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.345 11.961 -8.429 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.157 11.825 -6.851 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.862 12.842 -8.130 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.356 10.911 -10.455 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.876 11.787 -10.155 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.889 10.016 -10.325 1.00 0.00 H new ATOM 73 N MET A 5 5.395 7.214 -8.526 1.00 0.00 N ATOM 74 CA MET A 5 5.666 6.233 -9.634 1.00 0.00 C ATOM 75 C MET A 5 4.322 5.652 -10.132 1.00 0.00 C ATOM 76 O MET A 5 3.953 4.533 -9.808 1.00 0.00 O ATOM 77 CB MET A 5 6.618 5.110 -9.141 1.00 0.00 C ATOM 78 CG MET A 5 6.170 4.549 -7.778 1.00 0.00 C ATOM 79 SD MET A 5 7.383 3.335 -7.196 1.00 0.00 S ATOM 80 CE MET A 5 6.208 2.123 -6.539 1.00 0.00 C ATOM 0 H MET A 5 4.622 6.956 -7.913 1.00 0.00 H new ATOM 0 HA MET A 5 6.160 6.739 -10.463 1.00 0.00 H new ATOM 0 HB2 MET A 5 6.645 4.305 -9.876 1.00 0.00 H new ATOM 0 HB3 MET A 5 7.632 5.501 -9.059 1.00 0.00 H new ATOM 0 HG2 MET A 5 6.073 5.358 -7.054 1.00 0.00 H new ATOM 0 HG3 MET A 5 5.189 4.083 -7.869 1.00 0.00 H new ATOM 0 HE1 MET A 5 6.572 1.744 -5.584 1.00 0.00 H new ATOM 0 HE2 MET A 5 5.238 2.598 -6.394 1.00 0.00 H new ATOM 0 HE3 MET A 5 6.106 1.297 -7.242 1.00 0.00 H new ATOM 90 N HIS A 6 3.579 6.439 -10.908 1.00 0.00 N ATOM 91 CA HIS A 6 2.235 6.001 -11.441 1.00 0.00 C ATOM 92 C HIS A 6 1.306 5.634 -10.254 1.00 0.00 C ATOM 93 O HIS A 6 0.798 4.525 -10.161 1.00 0.00 O ATOM 94 CB HIS A 6 2.421 4.805 -12.402 1.00 0.00 C ATOM 95 CG HIS A 6 1.281 4.759 -13.385 1.00 0.00 C ATOM 96 ND1 HIS A 6 0.079 4.135 -13.095 1.00 0.00 N ATOM 97 CD2 HIS A 6 1.149 5.255 -14.658 1.00 0.00 C ATOM 98 CE1 HIS A 6 -0.717 4.270 -14.171 1.00 0.00 C ATOM 99 NE2 HIS A 6 -0.114 4.944 -15.153 1.00 0.00 N ATOM 0 H HIS A 6 3.857 7.378 -11.194 1.00 0.00 H new ATOM 0 HA HIS A 6 1.771 6.813 -12.000 1.00 0.00 H new ATOM 0 HB2 HIS A 6 3.368 4.898 -12.933 1.00 0.00 H new ATOM 0 HB3 HIS A 6 2.463 3.875 -11.836 1.00 0.00 H new ATOM 0 HD2 HIS A 6 1.910 5.803 -15.194 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.722 3.880 -14.233 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -0.496 5.180 -16.069 1.00 0.00 H new ATOM 107 N ASN A 7 1.111 6.579 -9.337 1.00 0.00 N ATOM 108 CA ASN A 7 0.253 6.364 -8.118 1.00 0.00 C ATOM 109 C ASN A 7 0.885 5.265 -7.218 1.00 0.00 C ATOM 110 O ASN A 7 1.736 5.583 -6.404 1.00 0.00 O ATOM 111 CB ASN A 7 -1.204 6.034 -8.532 1.00 0.00 C ATOM 112 CG ASN A 7 -2.098 5.928 -7.286 1.00 0.00 C ATOM 113 OD1 ASN A 7 -2.354 6.910 -6.620 1.00 0.00 O ATOM 114 ND2 ASN A 7 -2.585 4.770 -6.944 1.00 0.00 N ATOM 0 H ASN A 7 1.525 7.510 -9.393 1.00 0.00 H new ATOM 0 HA ASN A 7 0.210 7.281 -7.531 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.585 6.809 -9.197 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.229 5.096 -9.087 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.179 4.690 -6.119 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.372 3.943 -7.501 1.00 0.00 H new ATOM 121 N LEU A 8 0.491 3.990 -7.359 1.00 0.00 N ATOM 122 CA LEU A 8 1.064 2.868 -6.520 1.00 0.00 C ATOM 123 C LEU A 8 1.039 3.240 -5.011 1.00 0.00 C ATOM 124 O LEU A 8 2.026 3.098 -4.298 1.00 0.00 O ATOM 125 CB LEU A 8 2.500 2.561 -7.002 1.00 0.00 C ATOM 126 CG LEU A 8 2.491 1.305 -7.887 1.00 0.00 C ATOM 127 CD1 LEU A 8 3.481 1.477 -9.043 1.00 0.00 C ATOM 128 CD2 LEU A 8 2.890 0.084 -7.050 1.00 0.00 C ATOM 0 H LEU A 8 -0.213 3.688 -8.032 1.00 0.00 H new ATOM 0 HA LEU A 8 0.453 1.974 -6.640 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.895 3.409 -7.561 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.157 2.410 -6.146 1.00 0.00 H new ATOM 0 HG LEU A 8 1.489 1.159 -8.290 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.470 0.583 -9.667 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.194 2.341 -9.642 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.484 1.629 -8.644 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.883 -0.806 -7.679 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.890 0.233 -6.643 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.181 -0.044 -6.232 1.00 0.00 H new ATOM 140 N GLY A 9 -0.093 3.725 -4.533 1.00 0.00 N ATOM 141 CA GLY A 9 -0.222 4.126 -3.091 1.00 0.00 C ATOM 142 C GLY A 9 -1.700 4.352 -2.745 1.00 0.00 C ATOM 143 O GLY A 9 -2.247 3.680 -1.890 1.00 0.00 O ATOM 0 H GLY A 9 -0.938 3.860 -5.088 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.197 3.351 -2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.348 5.036 -2.905 1.00 0.00 H new ATOM 147 N LYS A 10 -2.346 5.290 -3.416 1.00 0.00 N ATOM 148 CA LYS A 10 -3.798 5.568 -3.149 1.00 0.00 C ATOM 149 C LYS A 10 -4.660 4.476 -3.810 1.00 0.00 C ATOM 150 O LYS A 10 -4.345 4.015 -4.891 1.00 0.00 O ATOM 151 CB LYS A 10 -4.174 6.942 -3.727 1.00 0.00 C ATOM 152 CG LYS A 10 -5.412 7.491 -3.003 1.00 0.00 C ATOM 153 CD LYS A 10 -5.421 9.025 -3.072 1.00 0.00 C ATOM 154 CE LYS A 10 -6.687 9.516 -3.792 1.00 0.00 C ATOM 155 NZ LYS A 10 -6.355 9.920 -5.194 1.00 0.00 N ATOM 0 H LYS A 10 -1.925 5.874 -4.138 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.976 5.568 -2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.339 7.634 -3.615 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.375 6.855 -4.795 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.318 7.093 -3.460 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.410 7.165 -1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.381 9.442 -2.066 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.534 9.378 -3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.439 8.727 -3.801 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.117 10.361 -3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.229 10.170 -5.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.718 10.742 -5.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.887 9.129 -5.682 1.00 0.00 H new ATOM 169 N HIS A 11 -5.749 4.077 -3.159 1.00 0.00 N ATOM 170 CA HIS A 11 -6.685 3.016 -3.710 1.00 0.00 C ATOM 171 C HIS A 11 -5.995 1.639 -3.689 1.00 0.00 C ATOM 172 O HIS A 11 -5.124 1.365 -4.498 1.00 0.00 O ATOM 173 CB HIS A 11 -7.105 3.312 -5.167 1.00 0.00 C ATOM 174 CG HIS A 11 -7.442 4.773 -5.368 1.00 0.00 C ATOM 175 ND1 HIS A 11 -6.659 5.602 -6.155 1.00 0.00 N ATOM 176 CD2 HIS A 11 -8.470 5.556 -4.902 1.00 0.00 C ATOM 177 CE1 HIS A 11 -7.224 6.822 -6.143 1.00 0.00 C ATOM 178 NE2 HIS A 11 -8.329 6.850 -5.394 1.00 0.00 N ATOM 0 H HIS A 11 -6.032 4.450 -2.253 1.00 0.00 H new ATOM 0 HA HIS A 11 -7.572 3.020 -3.076 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -6.298 3.029 -5.843 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -7.969 2.700 -5.428 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.265 5.219 -4.254 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.832 7.676 -6.675 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.939 7.649 -5.220 1.00 0.00 H new ATOM 186 N LEU A 12 -6.391 0.767 -2.786 1.00 0.00 N ATOM 187 CA LEU A 12 -5.764 -0.595 -2.729 1.00 0.00 C ATOM 188 C LEU A 12 -6.806 -1.680 -3.021 1.00 0.00 C ATOM 189 O LEU A 12 -7.992 -1.507 -2.782 1.00 0.00 O ATOM 190 CB LEU A 12 -5.141 -0.830 -1.345 1.00 0.00 C ATOM 191 CG LEU A 12 -3.674 -0.313 -1.239 1.00 0.00 C ATOM 192 CD1 LEU A 12 -3.021 0.003 -2.605 1.00 0.00 C ATOM 193 CD2 LEU A 12 -3.651 0.951 -0.370 1.00 0.00 C ATOM 0 H LEU A 12 -7.117 0.939 -2.091 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.983 -0.648 -3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.750 -0.334 -0.590 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.161 -1.896 -1.120 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.091 -1.119 -0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.002 0.357 -2.448 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.002 -0.899 -3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.599 0.774 -3.115 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.628 1.319 -0.291 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.278 1.717 -0.826 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.030 0.716 0.624 1.00 0.00 H new ATOM 205 N ASN A 13 -6.349 -2.796 -3.555 1.00 0.00 N ATOM 206 CA ASN A 13 -7.276 -3.932 -3.905 1.00 0.00 C ATOM 207 C ASN A 13 -6.510 -5.272 -3.874 1.00 0.00 C ATOM 208 O ASN A 13 -6.806 -6.129 -3.058 1.00 0.00 O ATOM 209 CB ASN A 13 -7.910 -3.705 -5.308 1.00 0.00 C ATOM 210 CG ASN A 13 -6.935 -2.980 -6.263 1.00 0.00 C ATOM 211 OD1 ASN A 13 -6.150 -3.613 -6.942 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.945 -1.674 -6.335 1.00 0.00 N ATOM 0 H ASN A 13 -5.366 -2.970 -3.765 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.077 -3.968 -3.166 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.195 -4.665 -5.738 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.823 -3.118 -5.205 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.297 -1.193 -6.958 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.601 -1.137 -5.768 1.00 0.00 H new ATOM 219 N SER A 14 -5.533 -5.450 -4.753 1.00 0.00 N ATOM 220 CA SER A 14 -4.735 -6.723 -4.797 1.00 0.00 C ATOM 221 C SER A 14 -3.453 -6.487 -5.612 1.00 0.00 C ATOM 222 O SER A 14 -2.366 -6.599 -5.085 1.00 0.00 O ATOM 223 CB SER A 14 -5.568 -7.843 -5.447 1.00 0.00 C ATOM 224 OG SER A 14 -6.142 -8.654 -4.429 1.00 0.00 O ATOM 0 H SER A 14 -5.257 -4.755 -5.447 1.00 0.00 H new ATOM 0 HA SER A 14 -4.473 -7.023 -3.782 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.352 -7.413 -6.071 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.938 -8.449 -6.099 1.00 0.00 H new ATOM 0 HG SER A 14 -6.491 -8.083 -3.713 1.00 0.00 H new ATOM 230 N MET A 15 -3.582 -6.139 -6.889 1.00 0.00 N ATOM 231 CA MET A 15 -2.372 -5.869 -7.751 1.00 0.00 C ATOM 232 C MET A 15 -1.692 -4.552 -7.320 1.00 0.00 C ATOM 233 O MET A 15 -0.481 -4.442 -7.372 1.00 0.00 O ATOM 234 CB MET A 15 -2.794 -5.780 -9.228 1.00 0.00 C ATOM 235 CG MET A 15 -1.626 -6.205 -10.130 1.00 0.00 C ATOM 236 SD MET A 15 -1.573 -8.013 -10.246 1.00 0.00 S ATOM 237 CE MET A 15 -0.177 -8.286 -9.122 1.00 0.00 C ATOM 0 H MET A 15 -4.477 -6.032 -7.367 1.00 0.00 H new ATOM 0 HA MET A 15 -1.662 -6.687 -7.628 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.657 -6.421 -9.408 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.099 -4.761 -9.468 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.743 -5.770 -11.123 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.686 -5.829 -9.726 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.510 -9.008 -9.564 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.345 -7.344 -8.955 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.545 -8.671 -8.171 1.00 0.00 H new ATOM 247 N GLU A 16 -2.461 -3.568 -6.881 1.00 0.00 N ATOM 248 CA GLU A 16 -1.864 -2.272 -6.416 1.00 0.00 C ATOM 249 C GLU A 16 -1.422 -2.417 -4.952 1.00 0.00 C ATOM 250 O GLU A 16 -0.352 -1.970 -4.573 1.00 0.00 O ATOM 251 CB GLU A 16 -2.912 -1.153 -6.504 1.00 0.00 C ATOM 252 CG GLU A 16 -2.295 0.069 -7.187 1.00 0.00 C ATOM 253 CD GLU A 16 -2.761 1.357 -6.498 1.00 0.00 C ATOM 254 OE1 GLU A 16 -2.192 1.702 -5.471 1.00 0.00 O ATOM 255 OE2 GLU A 16 -3.675 1.979 -7.012 1.00 0.00 O ATOM 0 H GLU A 16 -3.479 -3.613 -6.827 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.010 -2.025 -7.047 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.781 -1.497 -7.065 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.261 -0.888 -5.506 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.208 0.003 -7.152 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.579 0.088 -8.239 1.00 0.00 H new ATOM 262 N ARG A 17 -2.268 -3.020 -4.131 1.00 0.00 N ATOM 263 CA ARG A 17 -1.951 -3.183 -2.672 1.00 0.00 C ATOM 264 C ARG A 17 -0.848 -4.215 -2.389 1.00 0.00 C ATOM 265 O ARG A 17 -0.254 -4.189 -1.341 1.00 0.00 O ATOM 266 CB ARG A 17 -3.247 -3.505 -1.890 1.00 0.00 C ATOM 267 CG ARG A 17 -3.538 -5.016 -1.837 1.00 0.00 C ATOM 268 CD ARG A 17 -3.068 -5.580 -0.487 1.00 0.00 C ATOM 269 NE ARG A 17 -3.938 -6.731 -0.097 1.00 0.00 N ATOM 270 CZ ARG A 17 -5.048 -6.525 0.566 1.00 0.00 C ATOM 271 NH1 ARG A 17 -5.014 -6.401 1.871 1.00 0.00 N ATOM 272 NH2 ARG A 17 -6.187 -6.444 -0.079 1.00 0.00 N ATOM 0 H ARG A 17 -3.168 -3.406 -4.417 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.544 -2.233 -2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.162 -3.118 -0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.087 -2.992 -2.357 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.605 -5.197 -1.967 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.026 -5.525 -2.654 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.029 -5.903 -0.558 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.109 -4.804 0.277 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.666 -7.681 -0.349 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.125 -6.465 2.366 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.877 -6.240 2.391 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.206 -6.541 -1.094 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.054 -6.284 0.435 1.00 0.00 H new ATOM 286 N VAL A 18 -0.575 -5.102 -3.290 1.00 0.00 N ATOM 287 CA VAL A 18 0.503 -6.134 -3.051 1.00 0.00 C ATOM 288 C VAL A 18 1.885 -5.457 -2.917 1.00 0.00 C ATOM 289 O VAL A 18 2.608 -5.718 -1.977 1.00 0.00 O ATOM 290 CB VAL A 18 0.500 -7.168 -4.192 1.00 0.00 C ATOM 291 CG1 VAL A 18 0.714 -6.443 -5.517 1.00 0.00 C ATOM 292 CG2 VAL A 18 1.614 -8.206 -3.985 1.00 0.00 C ATOM 0 H VAL A 18 -1.045 -5.172 -4.193 1.00 0.00 H new ATOM 0 HA VAL A 18 0.296 -6.652 -2.115 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.458 -7.688 -4.200 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.714 -7.167 -6.332 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.089 -5.722 -5.671 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.671 -5.921 -5.496 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.595 -8.928 -4.802 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.581 -7.703 -3.967 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.457 -8.724 -3.039 1.00 0.00 H new ATOM 302 N GLU A 19 2.217 -4.569 -3.828 1.00 0.00 N ATOM 303 CA GLU A 19 3.528 -3.826 -3.758 1.00 0.00 C ATOM 304 C GLU A 19 3.435 -2.765 -2.659 1.00 0.00 C ATOM 305 O GLU A 19 4.387 -2.511 -1.948 1.00 0.00 O ATOM 306 CB GLU A 19 3.872 -3.170 -5.106 1.00 0.00 C ATOM 307 CG GLU A 19 5.306 -2.610 -5.048 1.00 0.00 C ATOM 308 CD GLU A 19 5.839 -2.338 -6.460 1.00 0.00 C ATOM 309 OE1 GLU A 19 6.135 -3.294 -7.159 1.00 0.00 O ATOM 310 OE2 GLU A 19 5.960 -1.177 -6.809 1.00 0.00 O ATOM 0 H GLU A 19 1.632 -4.322 -4.626 1.00 0.00 H new ATOM 0 HA GLU A 19 4.324 -4.533 -3.527 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.787 -3.900 -5.911 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.165 -2.370 -5.325 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.319 -1.689 -4.465 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.958 -3.319 -4.538 1.00 0.00 H new ATOM 317 N TRP A 20 2.265 -2.206 -2.495 1.00 0.00 N ATOM 318 CA TRP A 20 1.995 -1.210 -1.411 1.00 0.00 C ATOM 319 C TRP A 20 2.297 -1.874 -0.077 1.00 0.00 C ATOM 320 O TRP A 20 3.046 -1.375 0.741 1.00 0.00 O ATOM 321 CB TRP A 20 0.490 -0.872 -1.453 1.00 0.00 C ATOM 322 CG TRP A 20 0.101 0.245 -0.526 1.00 0.00 C ATOM 323 CD1 TRP A 20 -0.409 1.379 -0.970 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.125 0.367 0.947 1.00 0.00 C ATOM 325 NE1 TRP A 20 -0.709 2.193 0.099 1.00 0.00 N ATOM 326 CE2 TRP A 20 -0.385 1.628 1.293 1.00 0.00 C ATOM 327 CE3 TRP A 20 0.531 -0.461 1.994 1.00 0.00 C ATOM 328 CZ2 TRP A 20 -0.488 2.057 2.616 1.00 0.00 C ATOM 329 CZ3 TRP A 20 0.434 -0.043 3.330 1.00 0.00 C ATOM 330 CH2 TRP A 20 -0.072 1.218 3.640 1.00 0.00 C ATOM 0 H TRP A 20 1.458 -2.404 -3.087 1.00 0.00 H new ATOM 0 HA TRP A 20 2.601 -0.313 -1.539 1.00 0.00 H new ATOM 0 HB2 TRP A 20 0.215 -0.600 -2.472 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.082 -1.763 -1.195 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.566 1.629 -2.009 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -1.128 3.118 0.006 1.00 0.00 H new ATOM 0 HE3 TRP A 20 0.927 -1.441 1.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -0.888 3.034 2.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.754 -0.703 4.123 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.140 1.540 4.669 1.00 0.00 H new ATOM 341 N LEU A 21 1.664 -2.997 0.118 1.00 0.00 N ATOM 342 CA LEU A 21 1.788 -3.775 1.399 1.00 0.00 C ATOM 343 C LEU A 21 3.070 -4.647 1.460 1.00 0.00 C ATOM 344 O LEU A 21 3.294 -5.322 2.451 1.00 0.00 O ATOM 345 CB LEU A 21 0.520 -4.648 1.588 1.00 0.00 C ATOM 346 CG LEU A 21 -0.738 -3.829 2.045 1.00 0.00 C ATOM 347 CD1 LEU A 21 -0.468 -3.064 3.348 1.00 0.00 C ATOM 348 CD2 LEU A 21 -1.212 -2.815 0.979 1.00 0.00 C ATOM 0 H LEU A 21 1.047 -3.425 -0.572 1.00 0.00 H new ATOM 0 HA LEU A 21 1.875 -3.057 2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.293 -5.154 0.650 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.728 -5.423 2.326 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.523 -4.569 2.199 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.360 -2.508 3.635 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.211 -3.770 4.138 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.359 -2.370 3.198 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.085 -2.278 1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.411 -2.106 0.770 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.475 -3.345 0.064 1.00 0.00 H new ATOM 360 N ARG A 22 3.926 -4.602 0.454 1.00 0.00 N ATOM 361 CA ARG A 22 5.217 -5.386 0.486 1.00 0.00 C ATOM 362 C ARG A 22 6.405 -4.399 0.613 1.00 0.00 C ATOM 363 O ARG A 22 7.345 -4.663 1.337 1.00 0.00 O ATOM 364 CB ARG A 22 5.348 -6.299 -0.769 1.00 0.00 C ATOM 365 CG ARG A 22 5.757 -5.527 -2.030 1.00 0.00 C ATOM 366 CD ARG A 22 7.276 -5.560 -2.221 1.00 0.00 C ATOM 367 NE ARG A 22 7.668 -4.419 -3.102 1.00 0.00 N ATOM 368 CZ ARG A 22 8.289 -4.635 -4.232 1.00 0.00 C ATOM 369 NH1 ARG A 22 7.635 -5.137 -5.251 1.00 0.00 N ATOM 370 NH2 ARG A 22 9.560 -4.336 -4.343 1.00 0.00 N ATOM 0 H ARG A 22 3.785 -4.052 -0.393 1.00 0.00 H new ATOM 0 HA ARG A 22 5.221 -6.048 1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.085 -7.077 -0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.397 -6.800 -0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.267 -5.961 -2.902 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.418 -4.494 -1.955 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.781 -5.485 -1.258 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.581 -6.506 -2.668 1.00 0.00 H new ATOM 0 HE ARG A 22 7.449 -3.464 -2.820 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.643 -5.358 -5.162 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.118 -5.306 -6.133 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.061 -3.936 -3.550 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.048 -4.503 -5.223 1.00 0.00 H new ATOM 384 N LYS A 23 6.350 -3.258 -0.068 1.00 0.00 N ATOM 385 CA LYS A 23 7.446 -2.233 0.015 1.00 0.00 C ATOM 386 C LYS A 23 7.348 -1.473 1.351 1.00 0.00 C ATOM 387 O LYS A 23 8.357 -1.122 1.922 1.00 0.00 O ATOM 388 CB LYS A 23 7.311 -1.238 -1.151 1.00 0.00 C ATOM 389 CG LYS A 23 8.599 -1.218 -1.979 1.00 0.00 C ATOM 390 CD LYS A 23 8.279 -0.721 -3.394 1.00 0.00 C ATOM 391 CE LYS A 23 9.582 -0.402 -4.142 1.00 0.00 C ATOM 392 NZ LYS A 23 10.015 0.997 -3.840 1.00 0.00 N ATOM 0 H LYS A 23 5.578 -2.999 -0.683 1.00 0.00 H new ATOM 0 HA LYS A 23 8.412 -2.735 -0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.468 -1.518 -1.783 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.102 -0.240 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.337 -0.567 -1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.035 -2.216 -2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.714 -1.479 -3.936 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.651 0.169 -3.343 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.362 -1.104 -3.847 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.434 -0.522 -5.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.772 1.275 -4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.207 1.642 -3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.368 1.048 -2.863 1.00 0.00 H new ATOM 406 N LYS A 24 6.136 -1.223 1.849 1.00 0.00 N ATOM 407 CA LYS A 24 5.950 -0.487 3.161 1.00 0.00 C ATOM 408 C LYS A 24 6.860 -1.072 4.273 1.00 0.00 C ATOM 409 O LYS A 24 7.353 -0.334 5.109 1.00 0.00 O ATOM 410 CB LYS A 24 4.471 -0.581 3.595 1.00 0.00 C ATOM 411 CG LYS A 24 3.848 0.823 3.641 1.00 0.00 C ATOM 412 CD LYS A 24 3.543 1.311 2.215 1.00 0.00 C ATOM 413 CE LYS A 24 2.997 2.744 2.258 1.00 0.00 C ATOM 414 NZ LYS A 24 4.109 3.715 2.029 1.00 0.00 N ATOM 0 H LYS A 24 5.266 -1.501 1.395 1.00 0.00 H new ATOM 0 HA LYS A 24 6.231 0.556 3.012 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.918 -1.211 2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.400 -1.052 4.575 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.932 0.804 4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.530 1.516 4.133 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.448 1.276 1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.816 0.650 1.743 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.227 2.873 1.497 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.527 2.935 3.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.735 4.685 2.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.829 3.599 2.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.538 3.538 1.098 1.00 0.00 H new ATOM 428 N LEU A 25 7.093 -2.380 4.271 1.00 0.00 N ATOM 429 CA LEU A 25 7.983 -3.016 5.309 1.00 0.00 C ATOM 430 C LEU A 25 9.275 -3.607 4.682 1.00 0.00 C ATOM 431 O LEU A 25 10.251 -3.803 5.391 1.00 0.00 O ATOM 432 CB LEU A 25 7.208 -4.126 6.056 1.00 0.00 C ATOM 433 CG LEU A 25 6.713 -5.216 5.080 1.00 0.00 C ATOM 434 CD1 LEU A 25 6.995 -6.603 5.664 1.00 0.00 C ATOM 435 CD2 LEU A 25 5.204 -5.060 4.858 1.00 0.00 C ATOM 0 H LEU A 25 6.701 -3.031 3.591 1.00 0.00 H new ATOM 0 HA LEU A 25 8.282 -2.237 6.010 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.851 -4.576 6.812 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.357 -3.690 6.580 1.00 0.00 H new ATOM 0 HG LEU A 25 7.237 -5.108 4.130 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.644 -7.368 4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.067 -6.721 5.821 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.475 -6.709 6.616 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.856 -5.830 4.169 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.684 -5.163 5.810 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.998 -4.076 4.437 1.00 0.00 H new ATOM 447 N GLN A 26 9.298 -3.903 3.385 1.00 0.00 N ATOM 448 CA GLN A 26 10.534 -4.491 2.754 1.00 0.00 C ATOM 449 C GLN A 26 11.260 -3.489 1.822 1.00 0.00 C ATOM 450 O GLN A 26 12.109 -3.886 1.036 1.00 0.00 O ATOM 451 CB GLN A 26 10.146 -5.758 1.974 1.00 0.00 C ATOM 452 CG GLN A 26 10.969 -6.952 2.477 1.00 0.00 C ATOM 453 CD GLN A 26 10.234 -7.635 3.639 1.00 0.00 C ATOM 454 OE1 GLN A 26 9.649 -8.683 3.465 1.00 0.00 O ATOM 455 NE2 GLN A 26 10.234 -7.086 4.826 1.00 0.00 N ATOM 0 H GLN A 26 8.516 -3.761 2.746 1.00 0.00 H new ATOM 0 HA GLN A 26 11.233 -4.738 3.553 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.082 -5.960 2.097 1.00 0.00 H new ATOM 0 HB3 GLN A 26 10.320 -5.608 0.909 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.128 -7.663 1.667 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.953 -6.616 2.804 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.724 -6.205 4.980 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.744 -7.539 5.597 1.00 0.00 H new ATOM 464 N ASP A 27 10.982 -2.199 1.935 1.00 0.00 N ATOM 465 CA ASP A 27 11.699 -1.175 1.090 1.00 0.00 C ATOM 466 C ASP A 27 13.148 -1.044 1.602 1.00 0.00 C ATOM 467 O ASP A 27 14.075 -0.951 0.816 1.00 0.00 O ATOM 468 CB ASP A 27 10.985 0.187 1.170 1.00 0.00 C ATOM 469 CG ASP A 27 11.533 1.134 0.096 1.00 0.00 C ATOM 470 OD1 ASP A 27 11.050 1.070 -1.024 1.00 0.00 O ATOM 471 OD2 ASP A 27 12.425 1.904 0.410 1.00 0.00 O ATOM 0 H ASP A 27 10.289 -1.814 2.577 1.00 0.00 H new ATOM 0 HA ASP A 27 11.698 -1.496 0.048 1.00 0.00 H new ATOM 0 HB2 ASP A 27 9.912 0.052 1.034 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.128 0.624 2.158 1.00 0.00 H new ATOM 476 N VAL A 28 13.342 -1.075 2.920 1.00 0.00 N ATOM 477 CA VAL A 28 14.729 -0.996 3.508 1.00 0.00 C ATOM 478 C VAL A 28 15.543 -2.279 3.196 1.00 0.00 C ATOM 479 O VAL A 28 16.763 -2.260 3.218 1.00 0.00 O ATOM 480 CB VAL A 28 14.629 -0.763 5.038 1.00 0.00 C ATOM 481 CG1 VAL A 28 14.179 -2.042 5.767 1.00 0.00 C ATOM 482 CG2 VAL A 28 15.989 -0.317 5.589 1.00 0.00 C ATOM 0 H VAL A 28 12.593 -1.152 3.608 1.00 0.00 H new ATOM 0 HA VAL A 28 15.257 -0.158 3.053 1.00 0.00 H new ATOM 0 HB VAL A 28 13.886 0.015 5.211 1.00 0.00 H new ATOM 0 HG11 VAL A 28 14.118 -1.848 6.838 1.00 0.00 H new ATOM 0 HG12 VAL A 28 13.200 -2.346 5.397 1.00 0.00 H new ATOM 0 HG13 VAL A 28 14.900 -2.838 5.583 1.00 0.00 H new ATOM 0 HG21 VAL A 28 15.911 -0.155 6.664 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.733 -1.089 5.391 1.00 0.00 H new ATOM 0 HG23 VAL A 28 16.292 0.611 5.104 1.00 0.00 H new ATOM 492 N HIS A 29 14.860 -3.374 2.908 1.00 0.00 N ATOM 493 CA HIS A 29 15.517 -4.688 2.580 1.00 0.00 C ATOM 494 C HIS A 29 16.305 -5.208 3.807 1.00 0.00 C ATOM 495 O HIS A 29 17.524 -5.320 3.786 1.00 0.00 O ATOM 496 CB HIS A 29 16.433 -4.518 1.347 1.00 0.00 C ATOM 497 CG HIS A 29 16.405 -5.770 0.512 1.00 0.00 C ATOM 498 ND1 HIS A 29 17.118 -6.906 0.859 1.00 0.00 N ATOM 499 CD2 HIS A 29 15.759 -6.075 -0.660 1.00 0.00 C ATOM 500 CE1 HIS A 29 16.888 -7.833 -0.091 1.00 0.00 C ATOM 501 NE2 HIS A 29 16.067 -7.377 -1.039 1.00 0.00 N ATOM 0 H HIS A 29 13.841 -3.408 2.887 1.00 0.00 H new ATOM 0 HA HIS A 29 14.755 -5.429 2.337 1.00 0.00 H new ATOM 0 HB2 HIS A 29 16.103 -3.666 0.752 1.00 0.00 H new ATOM 0 HB3 HIS A 29 17.453 -4.307 1.667 1.00 0.00 H new ATOM 0 HD2 HIS A 29 15.110 -5.405 -1.205 1.00 0.00 H new ATOM 0 HE1 HIS A 29 17.316 -8.825 -0.086 1.00 0.00 H new ATOM 0 HE2 HIS A 29 15.736 -7.876 -1.865 1.00 0.00 H new ATOM 509 N ASN A 30 15.595 -5.533 4.878 1.00 0.00 N ATOM 510 CA ASN A 30 16.259 -6.055 6.128 1.00 0.00 C ATOM 511 C ASN A 30 16.902 -7.442 5.871 1.00 0.00 C ATOM 512 O ASN A 30 17.969 -7.728 6.389 1.00 0.00 O ATOM 513 CB ASN A 30 15.235 -6.135 7.289 1.00 0.00 C ATOM 514 CG ASN A 30 14.161 -7.208 7.023 1.00 0.00 C ATOM 515 OD1 ASN A 30 14.337 -8.356 7.373 1.00 0.00 O ATOM 516 ND2 ASN A 30 13.048 -6.883 6.421 1.00 0.00 N ATOM 0 H ASN A 30 14.579 -5.457 4.936 1.00 0.00 H new ATOM 0 HA ASN A 30 17.051 -5.362 6.411 1.00 0.00 H new ATOM 0 HB2 ASN A 30 15.755 -6.363 8.219 1.00 0.00 H new ATOM 0 HB3 ASN A 30 14.756 -5.165 7.421 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.335 -7.592 6.249 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.892 -5.920 6.123 1.00 0.00 H new ATOM 523 N PHE A 31 16.269 -8.289 5.066 1.00 0.00 N ATOM 524 CA PHE A 31 16.836 -9.637 4.757 1.00 0.00 C ATOM 525 C PHE A 31 17.492 -9.581 3.367 1.00 0.00 C ATOM 526 O PHE A 31 16.830 -9.724 2.349 1.00 0.00 O ATOM 527 CB PHE A 31 15.716 -10.696 4.790 1.00 0.00 C ATOM 528 CG PHE A 31 16.319 -12.088 4.755 1.00 0.00 C ATOM 529 CD1 PHE A 31 16.713 -12.711 5.946 1.00 0.00 C ATOM 530 CD2 PHE A 31 16.488 -12.752 3.531 1.00 0.00 C ATOM 531 CE1 PHE A 31 17.273 -13.993 5.913 1.00 0.00 C ATOM 532 CE2 PHE A 31 17.048 -14.033 3.500 1.00 0.00 C ATOM 533 CZ PHE A 31 17.441 -14.654 4.691 1.00 0.00 C ATOM 0 H PHE A 31 15.377 -8.090 4.613 1.00 0.00 H new ATOM 0 HA PHE A 31 17.584 -9.914 5.500 1.00 0.00 H new ATOM 0 HB2 PHE A 31 15.114 -10.574 5.691 1.00 0.00 H new ATOM 0 HB3 PHE A 31 15.048 -10.558 3.940 1.00 0.00 H new ATOM 0 HD1 PHE A 31 16.585 -12.202 6.890 1.00 0.00 H new ATOM 0 HD2 PHE A 31 16.185 -12.273 2.611 1.00 0.00 H new ATOM 0 HE1 PHE A 31 17.576 -14.473 6.832 1.00 0.00 H new ATOM 0 HE2 PHE A 31 17.177 -14.543 2.557 1.00 0.00 H new ATOM 0 HZ PHE A 31 17.874 -15.643 4.667 1.00 0.00 H new ATOM 543 N VAL A 32 18.791 -9.360 3.329 1.00 0.00 N ATOM 544 CA VAL A 32 19.525 -9.281 2.020 1.00 0.00 C ATOM 545 C VAL A 32 19.817 -10.714 1.526 1.00 0.00 C ATOM 546 O VAL A 32 20.790 -11.339 1.929 1.00 0.00 O ATOM 547 CB VAL A 32 20.836 -8.473 2.190 1.00 0.00 C ATOM 548 CG1 VAL A 32 21.547 -8.334 0.837 1.00 0.00 C ATOM 549 CG2 VAL A 32 20.519 -7.069 2.727 1.00 0.00 C ATOM 0 H VAL A 32 19.376 -9.230 4.154 1.00 0.00 H new ATOM 0 HA VAL A 32 18.912 -8.766 1.280 1.00 0.00 H new ATOM 0 HB VAL A 32 21.481 -9.001 2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 32 22.467 -7.765 0.966 1.00 0.00 H new ATOM 0 HG12 VAL A 32 21.784 -9.324 0.447 1.00 0.00 H new ATOM 0 HG13 VAL A 32 20.895 -7.815 0.135 1.00 0.00 H new ATOM 0 HG21 VAL A 32 21.445 -6.507 2.844 1.00 0.00 H new ATOM 0 HG22 VAL A 32 19.866 -6.550 2.026 1.00 0.00 H new ATOM 0 HG23 VAL A 32 20.021 -7.153 3.693 1.00 0.00 H new ATOM 559 N ALA A 33 18.964 -11.234 0.659 1.00 0.00 N ATOM 560 CA ALA A 33 19.149 -12.622 0.118 1.00 0.00 C ATOM 561 C ALA A 33 19.953 -12.575 -1.196 1.00 0.00 C ATOM 562 O ALA A 33 19.889 -11.605 -1.939 1.00 0.00 O ATOM 563 CB ALA A 33 17.778 -13.258 -0.142 1.00 0.00 C ATOM 0 H ALA A 33 18.142 -10.747 0.303 1.00 0.00 H new ATOM 0 HA ALA A 33 19.696 -13.218 0.848 1.00 0.00 H new ATOM 0 HB1 ALA A 33 17.913 -14.266 -0.535 1.00 0.00 H new ATOM 0 HB2 ALA A 33 17.216 -13.304 0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 33 17.229 -12.657 -0.867 1.00 0.00 H new ATOM 569 N LEU A 34 20.707 -13.622 -1.480 1.00 0.00 N ATOM 570 CA LEU A 34 21.532 -13.675 -2.740 1.00 0.00 C ATOM 571 C LEU A 34 21.497 -15.092 -3.362 1.00 0.00 C ATOM 572 O LEU A 34 21.502 -16.070 -2.620 1.00 0.00 O ATOM 573 CB LEU A 34 22.991 -13.255 -2.438 1.00 0.00 C ATOM 574 CG LEU A 34 23.603 -14.113 -1.309 1.00 0.00 C ATOM 575 CD1 LEU A 34 24.701 -15.017 -1.881 1.00 0.00 C ATOM 576 CD2 LEU A 34 24.205 -13.197 -0.237 1.00 0.00 C ATOM 577 OXT LEU A 34 21.465 -15.174 -4.579 1.00 0.00 O ATOM 0 H LEU A 34 20.786 -14.448 -0.887 1.00 0.00 H new ATOM 0 HA LEU A 34 21.105 -12.978 -3.461 1.00 0.00 H new ATOM 0 HB2 LEU A 34 23.594 -13.355 -3.340 1.00 0.00 H new ATOM 0 HB3 LEU A 34 23.017 -12.203 -2.152 1.00 0.00 H new ATOM 0 HG LEU A 34 22.822 -14.730 -0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 34 25.129 -15.620 -1.081 1.00 0.00 H new ATOM 0 HD12 LEU A 34 24.274 -15.672 -2.640 1.00 0.00 H new ATOM 0 HD13 LEU A 34 25.481 -14.402 -2.330 1.00 0.00 H new ATOM 0 HD21 LEU A 34 24.637 -13.803 0.559 1.00 0.00 H new ATOM 0 HD22 LEU A 34 24.983 -12.577 -0.683 1.00 0.00 H new ATOM 0 HD23 LEU A 34 23.424 -12.558 0.176 1.00 0.00 H new TER 589 LEU A 34