USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 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 22 SER OG : rot 180:sc= 0.00188 USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 10 LYS NZ :NH3+ -163:sc= 0.989 (180deg=0.755) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0655 X(o=-0.066,f=-0.38) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -124:sc= 0 (180deg=-0.448) USER MOD Single : A 27 TYR OH : rot -49:sc= 0.701 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.218 K(o=0.22,f=-7.4!) USER MOD Single : A 31 HIS : no HD1:sc= -0.47 K(o=-0.47,f=-1.2) USER MOD Single : A 33 THR OG1 : rot -23:sc= 0.169 USER MOD Single : A 34 ASN : amide:sc= -0.0613 X(o=-0.061,f=-0.059) USER MOD Single : A 36 SER OG : rot 114:sc= 0.692 USER MOD Single : A 37 GLN : amide:sc= -0.0159 X(o=-0.016,f=-0.25) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.870 11.009 -4.617 1.00 0.00 N ATOM 2 CA GLY A 1 -13.238 10.046 -3.711 1.00 0.00 C ATOM 3 C GLY A 1 -14.078 9.844 -2.473 1.00 0.00 C ATOM 4 O GLY A 1 -13.852 10.473 -1.444 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.276 11.133 -5.461 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.806 10.656 -4.901 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.977 11.923 -4.132 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.102 9.093 -4.223 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.247 10.401 -3.429 1.00 0.00 H new ATOM 8 N LEU A 2 -15.096 9.003 -2.581 1.00 0.00 N ATOM 9 CA LEU A 2 -16.040 8.626 -1.539 1.00 0.00 C ATOM 10 C LEU A 2 -16.556 7.246 -1.932 1.00 0.00 C ATOM 11 O LEU A 2 -16.438 6.877 -3.104 1.00 0.00 O ATOM 12 CB LEU A 2 -17.183 9.646 -1.386 1.00 0.00 C ATOM 13 CG LEU A 2 -18.180 9.751 -2.558 1.00 0.00 C ATOM 14 CD1 LEU A 2 -19.362 10.607 -2.119 1.00 0.00 C ATOM 15 CD2 LEU A 2 -17.581 10.430 -3.792 1.00 0.00 C ATOM 0 H LEU A 2 -15.299 8.532 -3.463 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.557 8.608 -0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.743 9.397 -0.485 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.742 10.630 -1.226 1.00 0.00 H new ATOM 0 HG LEU A 2 -18.465 8.732 -2.821 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -20.076 10.690 -2.939 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -19.848 10.144 -1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -19.009 11.601 -1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -18.330 10.474 -4.583 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -17.266 11.441 -3.534 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.720 9.859 -4.140 1.00 0.00 H new ATOM 27 N GLU A 3 -17.146 6.501 -0.998 1.00 0.00 N ATOM 28 CA GLU A 3 -17.664 5.148 -1.248 1.00 0.00 C ATOM 29 C GLU A 3 -16.525 4.197 -1.704 1.00 0.00 C ATOM 30 O GLU A 3 -16.771 3.132 -2.268 1.00 0.00 O ATOM 31 CB GLU A 3 -18.820 5.241 -2.270 1.00 0.00 C ATOM 32 CG GLU A 3 -19.929 4.203 -2.077 1.00 0.00 C ATOM 33 CD GLU A 3 -21.045 4.689 -1.150 1.00 0.00 C ATOM 34 OE1 GLU A 3 -21.738 5.693 -1.442 1.00 0.00 O ATOM 35 OE2 GLU A 3 -21.342 4.015 -0.141 1.00 0.00 O ATOM 0 H GLU A 3 -17.281 6.818 -0.038 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.060 4.717 -0.329 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.259 6.237 -2.212 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.409 5.132 -3.274 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -20.355 3.949 -3.048 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.497 3.289 -1.669 1.00 0.00 H new ATOM 42 N HIS A 4 -15.270 4.616 -1.504 1.00 0.00 N ATOM 43 CA HIS A 4 -14.032 3.934 -1.856 1.00 0.00 C ATOM 44 C HIS A 4 -13.644 2.819 -0.877 1.00 0.00 C ATOM 45 O HIS A 4 -12.656 2.111 -1.106 1.00 0.00 O ATOM 46 CB HIS A 4 -12.921 4.990 -1.968 1.00 0.00 C ATOM 47 CG HIS A 4 -12.541 5.643 -0.660 1.00 0.00 C ATOM 48 ND1 HIS A 4 -11.735 5.097 0.313 1.00 0.00 N ATOM 49 CD2 HIS A 4 -12.872 6.908 -0.258 1.00 0.00 C ATOM 50 CE1 HIS A 4 -11.599 6.006 1.292 1.00 0.00 C ATOM 51 NE2 HIS A 4 -12.270 7.130 0.985 1.00 0.00 N ATOM 0 H HIS A 4 -15.086 5.513 -1.055 1.00 0.00 H new ATOM 0 HA HIS A 4 -14.181 3.428 -2.810 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -12.035 4.522 -2.397 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -13.242 5.764 -2.666 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -13.487 7.609 -0.802 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -11.031 5.855 2.198 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -12.329 7.978 1.548 1.00 0.00 H new ATOM 59 N MET A 5 -14.358 2.702 0.243 1.00 0.00 N ATOM 60 CA MET A 5 -14.130 1.690 1.256 1.00 0.00 C ATOM 61 C MET A 5 -14.627 0.371 0.671 1.00 0.00 C ATOM 62 O MET A 5 -15.830 0.193 0.478 1.00 0.00 O ATOM 63 CB MET A 5 -14.884 2.070 2.541 1.00 0.00 C ATOM 64 CG MET A 5 -14.587 1.177 3.754 1.00 0.00 C ATOM 65 SD MET A 5 -14.875 -0.611 3.588 1.00 0.00 S ATOM 66 CE MET A 5 -14.788 -1.118 5.322 1.00 0.00 C ATOM 0 H MET A 5 -15.130 3.329 0.470 1.00 0.00 H new ATOM 0 HA MET A 5 -13.077 1.603 1.522 1.00 0.00 H new ATOM 0 HB2 MET A 5 -14.638 3.100 2.798 1.00 0.00 H new ATOM 0 HB3 MET A 5 -15.955 2.039 2.339 1.00 0.00 H new ATOM 0 HG2 MET A 5 -13.542 1.323 4.028 1.00 0.00 H new ATOM 0 HG3 MET A 5 -15.189 1.536 4.589 1.00 0.00 H new ATOM 0 HE1 MET A 5 -14.945 -2.194 5.395 1.00 0.00 H new ATOM 0 HE2 MET A 5 -13.807 -0.866 5.726 1.00 0.00 H new ATOM 0 HE3 MET A 5 -15.559 -0.600 5.892 1.00 0.00 H new ATOM 76 N ALA A 6 -13.706 -0.522 0.331 1.00 0.00 N ATOM 77 CA ALA A 6 -13.996 -1.835 -0.214 1.00 0.00 C ATOM 78 C ALA A 6 -12.936 -2.800 0.303 1.00 0.00 C ATOM 79 O ALA A 6 -11.946 -2.372 0.907 1.00 0.00 O ATOM 80 CB ALA A 6 -13.983 -1.782 -1.743 1.00 0.00 C ATOM 0 H ALA A 6 -12.707 -0.343 0.431 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.985 -2.170 0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -14.202 -2.772 -2.143 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -14.738 -1.076 -2.089 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -13.000 -1.460 -2.088 1.00 0.00 H new ATOM 86 N ASP A 7 -13.075 -4.088 0.004 1.00 0.00 N ATOM 87 CA ASP A 7 -12.103 -5.094 0.436 1.00 0.00 C ATOM 88 C ASP A 7 -10.770 -4.880 -0.297 1.00 0.00 C ATOM 89 O ASP A 7 -9.719 -5.246 0.221 1.00 0.00 O ATOM 90 CB ASP A 7 -12.640 -6.516 0.228 1.00 0.00 C ATOM 91 CG ASP A 7 -13.805 -6.885 1.150 1.00 0.00 C ATOM 92 OD1 ASP A 7 -13.991 -6.255 2.216 1.00 0.00 O ATOM 93 OD2 ASP A 7 -14.582 -7.790 0.759 1.00 0.00 O ATOM 0 H ASP A 7 -13.854 -4.463 -0.538 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.931 -4.976 1.506 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -12.962 -6.623 -0.808 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.828 -7.226 0.384 1.00 0.00 H new ATOM 98 N GLU A 8 -10.793 -4.242 -1.477 1.00 0.00 N ATOM 99 CA GLU A 8 -9.605 -3.936 -2.287 1.00 0.00 C ATOM 100 C GLU A 8 -8.662 -3.024 -1.489 1.00 0.00 C ATOM 101 O GLU A 8 -7.440 -3.100 -1.603 1.00 0.00 O ATOM 102 CB GLU A 8 -10.057 -3.204 -3.567 1.00 0.00 C ATOM 103 CG GLU A 8 -8.907 -2.774 -4.498 1.00 0.00 C ATOM 104 CD GLU A 8 -9.136 -1.411 -5.154 1.00 0.00 C ATOM 105 OE1 GLU A 8 -9.170 -0.389 -4.428 1.00 0.00 O ATOM 106 OE2 GLU A 8 -9.217 -1.339 -6.401 1.00 0.00 O ATOM 0 H GLU A 8 -11.660 -3.917 -1.905 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.083 -4.858 -2.545 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.733 -3.854 -4.122 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.627 -2.320 -3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.979 -2.743 -3.927 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.778 -3.527 -5.276 1.00 0.00 H new ATOM 113 N GLU A 9 -9.255 -2.141 -0.687 1.00 0.00 N ATOM 114 CA GLU A 9 -8.575 -1.173 0.151 1.00 0.00 C ATOM 115 C GLU A 9 -7.612 -1.857 1.137 1.00 0.00 C ATOM 116 O GLU A 9 -6.637 -1.249 1.579 1.00 0.00 O ATOM 117 CB GLU A 9 -9.655 -0.310 0.821 1.00 0.00 C ATOM 118 CG GLU A 9 -9.168 1.057 1.294 1.00 0.00 C ATOM 119 CD GLU A 9 -8.412 0.998 2.611 1.00 0.00 C ATOM 120 OE1 GLU A 9 -8.982 0.524 3.612 1.00 0.00 O ATOM 121 OE2 GLU A 9 -7.285 1.540 2.696 1.00 0.00 O ATOM 0 H GLU A 9 -10.270 -2.084 -0.605 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.929 -0.522 -0.439 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -10.475 -0.166 0.118 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -10.059 -0.854 1.675 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.522 1.490 0.530 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.024 1.723 1.403 1.00 0.00 H new ATOM 128 N LYS A 10 -7.875 -3.115 1.499 1.00 0.00 N ATOM 129 CA LYS A 10 -7.060 -3.902 2.405 1.00 0.00 C ATOM 130 C LYS A 10 -5.941 -4.511 1.578 1.00 0.00 C ATOM 131 O LYS A 10 -6.194 -5.386 0.745 1.00 0.00 O ATOM 132 CB LYS A 10 -7.896 -4.987 3.112 1.00 0.00 C ATOM 133 CG LYS A 10 -8.805 -4.403 4.203 1.00 0.00 C ATOM 134 CD LYS A 10 -10.162 -3.950 3.652 1.00 0.00 C ATOM 135 CE LYS A 10 -10.632 -2.675 4.354 1.00 0.00 C ATOM 136 NZ LYS A 10 -11.902 -2.191 3.789 1.00 0.00 N ATOM 0 H LYS A 10 -8.689 -3.623 1.154 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.650 -3.275 3.197 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.506 -5.510 2.375 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.228 -5.726 3.555 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.963 -5.151 4.980 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.306 -3.556 4.673 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.084 -3.773 2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.899 -4.741 3.792 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.756 -2.868 5.420 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.870 -1.902 4.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.051 -1.200 4.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.868 -2.258 2.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.686 -2.773 4.148 1.00 0.00 H new ATOM 150 N LEU A 11 -4.711 -4.018 1.741 1.00 0.00 N ATOM 151 CA LEU A 11 -3.561 -4.545 1.013 1.00 0.00 C ATOM 152 C LEU A 11 -3.401 -6.050 1.294 1.00 0.00 C ATOM 153 O LEU A 11 -3.826 -6.520 2.353 1.00 0.00 O ATOM 154 CB LEU A 11 -2.311 -3.720 1.380 1.00 0.00 C ATOM 155 CG LEU A 11 -2.113 -2.486 0.479 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.689 -2.881 -0.940 1.00 0.00 C ATOM 157 CD2 LEU A 11 -3.363 -1.600 0.377 1.00 0.00 C ATOM 0 H LEU A 11 -4.488 -3.251 2.375 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.709 -4.450 -0.063 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.389 -3.396 2.418 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.430 -4.358 1.311 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.322 -1.914 0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.560 -1.983 -1.544 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.748 -3.430 -0.899 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.457 -3.512 -1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.154 -0.750 -0.272 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.187 -2.180 -0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.636 -1.241 1.369 1.00 0.00 H new ATOM 169 N PRO A 12 -2.790 -6.808 0.368 1.00 0.00 N ATOM 170 CA PRO A 12 -2.612 -8.238 0.525 1.00 0.00 C ATOM 171 C PRO A 12 -1.715 -8.611 1.710 1.00 0.00 C ATOM 172 O PRO A 12 -0.936 -7.781 2.190 1.00 0.00 O ATOM 173 CB PRO A 12 -2.037 -8.742 -0.792 1.00 0.00 C ATOM 174 CG PRO A 12 -1.481 -7.519 -1.497 1.00 0.00 C ATOM 175 CD PRO A 12 -2.252 -6.352 -0.897 1.00 0.00 C ATOM 0 HA PRO A 12 -3.569 -8.707 0.753 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.256 -9.482 -0.619 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.806 -9.225 -1.395 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.409 -7.416 -1.328 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.629 -7.580 -2.575 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.598 -5.492 -0.751 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.053 -6.034 -1.565 1.00 0.00 H new ATOM 183 N PRO A 13 -1.766 -9.884 2.137 1.00 0.00 N ATOM 184 CA PRO A 13 -0.989 -10.391 3.255 1.00 0.00 C ATOM 185 C PRO A 13 0.506 -10.256 2.980 1.00 0.00 C ATOM 186 O PRO A 13 1.046 -10.900 2.076 1.00 0.00 O ATOM 187 CB PRO A 13 -1.430 -11.843 3.457 1.00 0.00 C ATOM 188 CG PRO A 13 -2.018 -12.230 2.099 1.00 0.00 C ATOM 189 CD PRO A 13 -2.635 -10.927 1.616 1.00 0.00 C ATOM 0 HA PRO A 13 -1.164 -9.821 4.167 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.591 -12.483 3.728 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.168 -11.931 4.254 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.251 -12.593 1.415 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.763 -13.021 2.191 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.684 -10.893 0.528 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.654 -10.812 1.985 1.00 0.00 H new ATOM 197 N GLY A 14 1.160 -9.428 3.789 1.00 0.00 N ATOM 198 CA GLY A 14 2.578 -9.115 3.745 1.00 0.00 C ATOM 199 C GLY A 14 2.813 -7.661 3.356 1.00 0.00 C ATOM 200 O GLY A 14 3.789 -7.052 3.797 1.00 0.00 O ATOM 0 H GLY A 14 0.681 -8.928 4.538 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.026 -9.310 4.720 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.075 -9.770 3.029 1.00 0.00 H new ATOM 204 N TRP A 15 1.911 -7.062 2.577 1.00 0.00 N ATOM 205 CA TRP A 15 2.047 -5.682 2.157 1.00 0.00 C ATOM 206 C TRP A 15 1.355 -4.762 3.160 1.00 0.00 C ATOM 207 O TRP A 15 0.403 -5.159 3.836 1.00 0.00 O ATOM 208 CB TRP A 15 1.463 -5.513 0.758 1.00 0.00 C ATOM 209 CG TRP A 15 2.258 -6.173 -0.324 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.199 -7.470 -0.710 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.261 -5.549 -1.172 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.064 -7.671 -1.770 1.00 0.00 N ATOM 213 CE2 TRP A 15 3.733 -6.512 -2.110 1.00 0.00 C ATOM 214 CE3 TRP A 15 3.796 -4.247 -1.247 1.00 0.00 C ATOM 215 CZ2 TRP A 15 4.667 -6.178 -3.104 1.00 0.00 C ATOM 216 CZ3 TRP A 15 4.739 -3.908 -2.233 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.174 -4.869 -3.163 1.00 0.00 C ATOM 0 H TRP A 15 1.072 -7.524 2.225 1.00 0.00 H new ATOM 0 HA TRP A 15 3.102 -5.411 2.123 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.451 -5.918 0.748 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.383 -4.449 0.536 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.575 -8.228 -0.261 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.192 -8.566 -2.243 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.477 -3.499 -0.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 4.993 -6.921 -3.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.132 -2.903 -2.277 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.896 -4.602 -3.921 1.00 0.00 H new ATOM 228 N GLU A 16 1.796 -3.509 3.194 1.00 0.00 N ATOM 229 CA GLU A 16 1.330 -2.429 4.051 1.00 0.00 C ATOM 230 C GLU A 16 1.394 -1.110 3.304 1.00 0.00 C ATOM 231 O GLU A 16 2.423 -0.769 2.723 1.00 0.00 O ATOM 232 CB GLU A 16 2.285 -2.285 5.250 1.00 0.00 C ATOM 233 CG GLU A 16 2.009 -3.290 6.372 1.00 0.00 C ATOM 234 CD GLU A 16 0.977 -2.786 7.392 1.00 0.00 C ATOM 235 OE1 GLU A 16 0.061 -1.996 7.069 1.00 0.00 O ATOM 236 OE2 GLU A 16 1.092 -3.171 8.575 1.00 0.00 O ATOM 0 H GLU A 16 2.546 -3.200 2.575 1.00 0.00 H new ATOM 0 HA GLU A 16 0.311 -2.658 4.364 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.311 -2.410 4.905 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.204 -1.274 5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.654 -4.224 5.936 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.942 -3.514 6.889 1.00 0.00 H new ATOM 243 N LYS A 17 0.294 -0.371 3.295 1.00 0.00 N ATOM 244 CA LYS A 17 0.217 0.937 2.672 1.00 0.00 C ATOM 245 C LYS A 17 0.890 1.908 3.626 1.00 0.00 C ATOM 246 O LYS A 17 0.531 1.962 4.806 1.00 0.00 O ATOM 247 CB LYS A 17 -1.250 1.277 2.446 1.00 0.00 C ATOM 248 CG LYS A 17 -1.483 2.697 1.910 1.00 0.00 C ATOM 249 CD LYS A 17 -2.994 2.912 1.769 1.00 0.00 C ATOM 250 CE LYS A 17 -3.316 4.335 1.318 1.00 0.00 C ATOM 251 NZ LYS A 17 -4.769 4.556 1.198 1.00 0.00 N ATOM 0 H LYS A 17 -0.581 -0.670 3.727 1.00 0.00 H new ATOM 0 HA LYS A 17 0.715 0.978 1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.675 0.560 1.744 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.789 1.161 3.386 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.056 3.435 2.589 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.989 2.826 0.947 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.398 2.201 1.049 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.482 2.712 2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.898 5.046 2.031 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.838 4.529 0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.947 5.533 0.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.164 3.895 0.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.222 4.396 2.120 1.00 0.00 H new ATOM 265 N ARG A 18 1.892 2.634 3.140 1.00 0.00 N ATOM 266 CA ARG A 18 2.634 3.612 3.921 1.00 0.00 C ATOM 267 C ARG A 18 2.732 4.909 3.143 1.00 0.00 C ATOM 268 O ARG A 18 2.314 4.985 1.990 1.00 0.00 O ATOM 269 CB ARG A 18 4.032 3.091 4.291 1.00 0.00 C ATOM 270 CG ARG A 18 3.982 1.806 5.127 1.00 0.00 C ATOM 271 CD ARG A 18 4.979 1.863 6.285 1.00 0.00 C ATOM 272 NE ARG A 18 4.703 0.766 7.217 1.00 0.00 N ATOM 273 CZ ARG A 18 5.256 -0.445 7.218 1.00 0.00 C ATOM 274 NH1 ARG A 18 6.358 -0.700 6.525 1.00 0.00 N ATOM 275 NH2 ARG A 18 4.675 -1.402 7.923 1.00 0.00 N ATOM 0 H ARG A 18 2.215 2.556 2.176 1.00 0.00 H new ATOM 0 HA ARG A 18 2.099 3.791 4.854 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.599 2.905 3.379 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.567 3.861 4.847 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.975 1.661 5.517 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.205 0.947 4.493 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.998 1.786 5.906 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.902 2.821 6.800 1.00 0.00 H new ATOM 0 HE ARG A 18 4.012 0.951 7.944 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.798 0.039 5.977 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.765 -1.635 6.540 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.824 -1.203 8.449 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.078 -2.339 7.941 1.00 0.00 H new ATOM 289 N MET A 19 3.308 5.927 3.767 1.00 0.00 N ATOM 290 CA MET A 19 3.518 7.236 3.198 1.00 0.00 C ATOM 291 C MET A 19 4.973 7.579 3.471 1.00 0.00 C ATOM 292 O MET A 19 5.465 7.368 4.582 1.00 0.00 O ATOM 293 CB MET A 19 2.557 8.257 3.806 1.00 0.00 C ATOM 294 CG MET A 19 2.645 9.574 3.029 1.00 0.00 C ATOM 295 SD MET A 19 1.922 11.022 3.841 1.00 0.00 S ATOM 296 CE MET A 19 3.160 11.264 5.147 1.00 0.00 C ATOM 0 H MET A 19 3.654 5.852 4.724 1.00 0.00 H new ATOM 0 HA MET A 19 3.316 7.251 2.127 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.537 7.874 3.777 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.804 8.425 4.854 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.695 9.783 2.824 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.153 9.439 2.066 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.669 11.254 6.120 1.00 0.00 H new ATOM 0 HE2 MET A 19 3.896 10.461 5.104 1.00 0.00 H new ATOM 0 HE3 MET A 19 3.659 12.222 5.002 1.00 0.00 H new ATOM 306 N GLU A 20 5.671 8.076 2.458 1.00 0.00 N ATOM 307 CA GLU A 20 7.072 8.432 2.574 1.00 0.00 C ATOM 308 C GLU A 20 7.238 9.655 3.446 1.00 0.00 C ATOM 309 O GLU A 20 6.557 10.658 3.242 1.00 0.00 O ATOM 310 CB GLU A 20 7.718 8.662 1.204 1.00 0.00 C ATOM 311 CG GLU A 20 7.804 7.394 0.347 1.00 0.00 C ATOM 312 CD GLU A 20 8.725 6.275 0.881 1.00 0.00 C ATOM 313 OE1 GLU A 20 8.861 6.049 2.108 1.00 0.00 O ATOM 314 OE2 GLU A 20 9.271 5.527 0.043 1.00 0.00 O ATOM 0 H GLU A 20 5.277 8.243 1.532 1.00 0.00 H new ATOM 0 HA GLU A 20 7.584 7.591 3.042 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.147 9.417 0.664 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.721 9.063 1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.799 6.987 0.235 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.147 7.675 -0.649 1.00 0.00 H new ATOM 321 N ARG A 21 8.134 9.582 4.426 1.00 0.00 N ATOM 322 CA ARG A 21 8.376 10.709 5.314 1.00 0.00 C ATOM 323 C ARG A 21 9.158 11.802 4.592 1.00 0.00 C ATOM 324 O ARG A 21 9.000 12.966 4.947 1.00 0.00 O ATOM 325 CB ARG A 21 9.073 10.251 6.607 1.00 0.00 C ATOM 326 CG ARG A 21 8.277 9.122 7.284 1.00 0.00 C ATOM 327 CD ARG A 21 8.794 8.759 8.677 1.00 0.00 C ATOM 328 NE ARG A 21 7.823 7.876 9.343 1.00 0.00 N ATOM 329 CZ ARG A 21 8.070 6.803 10.095 1.00 0.00 C ATOM 330 NH1 ARG A 21 9.299 6.553 10.529 1.00 0.00 N ATOM 331 NH2 ARG A 21 7.069 5.995 10.404 1.00 0.00 N ATOM 0 H ARG A 21 8.701 8.757 4.623 1.00 0.00 H new ATOM 0 HA ARG A 21 7.417 11.136 5.606 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.082 9.906 6.380 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.171 11.094 7.291 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.232 9.421 7.360 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.310 8.235 6.651 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.761 8.262 8.600 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.946 9.662 9.268 1.00 0.00 H new ATOM 0 HE ARG A 21 6.840 8.114 9.213 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.063 7.184 10.288 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.479 5.730 11.104 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.128 6.198 10.068 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.239 5.169 10.978 1.00 0.00 H new ATOM 345 N SER A 22 9.955 11.478 3.569 1.00 0.00 N ATOM 346 CA SER A 22 10.733 12.480 2.853 1.00 0.00 C ATOM 347 C SER A 22 9.912 13.377 1.928 1.00 0.00 C ATOM 348 O SER A 22 10.146 14.591 1.894 1.00 0.00 O ATOM 349 CB SER A 22 11.836 11.796 2.040 1.00 0.00 C ATOM 350 OG SER A 22 11.334 10.739 1.243 1.00 0.00 O ATOM 0 H SER A 22 10.075 10.526 3.222 1.00 0.00 H new ATOM 0 HA SER A 22 11.151 13.131 3.620 1.00 0.00 H new ATOM 0 HB2 SER A 22 12.323 12.532 1.400 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.597 11.409 2.717 1.00 0.00 H new ATOM 0 HG SER A 22 12.069 10.331 0.740 1.00 0.00 H new ATOM 356 N SER A 23 8.907 12.824 1.249 1.00 0.00 N ATOM 357 CA SER A 23 8.092 13.572 0.291 1.00 0.00 C ATOM 358 C SER A 23 6.591 13.564 0.549 1.00 0.00 C ATOM 359 O SER A 23 5.869 14.325 -0.093 1.00 0.00 O ATOM 360 CB SER A 23 8.377 12.999 -1.093 1.00 0.00 C ATOM 361 OG SER A 23 9.778 12.927 -1.310 1.00 0.00 O ATOM 0 H SER A 23 8.635 11.846 1.347 1.00 0.00 H new ATOM 0 HA SER A 23 8.376 14.620 0.389 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.935 12.006 -1.183 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.914 13.624 -1.857 1.00 0.00 H new ATOM 0 HG SER A 23 9.953 12.556 -2.200 1.00 0.00 H new ATOM 367 N GLY A 24 6.104 12.732 1.469 1.00 0.00 N ATOM 368 CA GLY A 24 4.687 12.677 1.773 1.00 0.00 C ATOM 369 C GLY A 24 3.956 12.088 0.589 1.00 0.00 C ATOM 370 O GLY A 24 3.042 12.706 0.037 1.00 0.00 O ATOM 0 H GLY A 24 6.677 12.088 2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.515 12.070 2.662 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.309 13.676 1.991 1.00 0.00 H new ATOM 374 N ARG A 25 4.376 10.895 0.172 1.00 0.00 N ATOM 375 CA ARG A 25 3.801 10.205 -0.972 1.00 0.00 C ATOM 376 C ARG A 25 3.373 8.827 -0.528 1.00 0.00 C ATOM 377 O ARG A 25 4.146 8.159 0.149 1.00 0.00 O ATOM 378 CB ARG A 25 4.863 10.175 -2.074 1.00 0.00 C ATOM 379 CG ARG A 25 4.241 10.289 -3.470 1.00 0.00 C ATOM 380 CD ARG A 25 3.702 11.712 -3.704 1.00 0.00 C ATOM 381 NE ARG A 25 3.506 12.036 -5.127 1.00 0.00 N ATOM 382 CZ ARG A 25 4.419 12.024 -6.110 1.00 0.00 C ATOM 383 NH1 ARG A 25 5.722 11.941 -5.867 1.00 0.00 N ATOM 384 NH2 ARG A 25 4.002 12.093 -7.362 1.00 0.00 N ATOM 0 H ARG A 25 5.131 10.379 0.625 1.00 0.00 H new ATOM 0 HA ARG A 25 2.918 10.707 -1.367 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.567 10.993 -1.922 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.432 9.248 -2.005 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.986 10.047 -4.228 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.433 9.565 -3.575 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.753 11.824 -3.179 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.395 12.431 -3.267 1.00 0.00 H new ATOM 0 HE ARG A 25 2.560 12.302 -5.399 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.059 11.884 -4.906 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.386 11.935 -6.641 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.004 12.154 -7.565 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.678 12.085 -8.126 1.00 0.00 H new ATOM 398 N VAL A 26 2.135 8.447 -0.802 1.00 0.00 N ATOM 399 CA VAL A 26 1.607 7.144 -0.401 1.00 0.00 C ATOM 400 C VAL A 26 2.135 6.082 -1.357 1.00 0.00 C ATOM 401 O VAL A 26 2.295 6.362 -2.545 1.00 0.00 O ATOM 402 CB VAL A 26 0.074 7.151 -0.346 1.00 0.00 C ATOM 403 CG1 VAL A 26 -0.462 5.967 0.462 1.00 0.00 C ATOM 404 CG2 VAL A 26 -0.468 8.443 0.277 1.00 0.00 C ATOM 0 H VAL A 26 1.466 9.028 -1.307 1.00 0.00 H new ATOM 0 HA VAL A 26 1.947 6.912 0.608 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.266 7.077 -1.379 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.551 6.003 0.481 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.137 5.035 0.000 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.080 6.019 1.481 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.557 8.408 0.297 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.089 8.543 1.294 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.143 9.297 -0.317 1.00 0.00 H new ATOM 414 N TYR A 27 2.409 4.887 -0.840 1.00 0.00 N ATOM 415 CA TYR A 27 2.940 3.748 -1.568 1.00 0.00 C ATOM 416 C TYR A 27 2.643 2.478 -0.765 1.00 0.00 C ATOM 417 O TYR A 27 2.004 2.534 0.288 1.00 0.00 O ATOM 418 CB TYR A 27 4.454 3.928 -1.771 1.00 0.00 C ATOM 419 CG TYR A 27 5.298 3.751 -0.523 1.00 0.00 C ATOM 420 CD1 TYR A 27 5.300 4.735 0.482 1.00 0.00 C ATOM 421 CD2 TYR A 27 6.094 2.603 -0.375 1.00 0.00 C ATOM 422 CE1 TYR A 27 6.131 4.593 1.603 1.00 0.00 C ATOM 423 CE2 TYR A 27 6.918 2.445 0.749 1.00 0.00 C ATOM 424 CZ TYR A 27 6.973 3.469 1.719 1.00 0.00 C ATOM 425 OH TYR A 27 7.896 3.429 2.716 1.00 0.00 O ATOM 0 H TYR A 27 2.258 4.681 0.147 1.00 0.00 H new ATOM 0 HA TYR A 27 2.473 3.669 -2.550 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.791 3.214 -2.523 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.635 4.924 -2.174 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.661 5.601 0.390 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.071 1.835 -1.134 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.126 5.346 2.378 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.506 1.547 0.871 1.00 0.00 H new ATOM 0 HH TYR A 27 8.402 4.268 2.727 1.00 0.00 H new ATOM 435 N TYR A 28 3.088 1.327 -1.257 1.00 0.00 N ATOM 436 CA TYR A 28 2.903 0.034 -0.613 1.00 0.00 C ATOM 437 C TYR A 28 4.269 -0.569 -0.282 1.00 0.00 C ATOM 438 O TYR A 28 5.196 -0.433 -1.075 1.00 0.00 O ATOM 439 CB TYR A 28 2.087 -0.847 -1.557 1.00 0.00 C ATOM 440 CG TYR A 28 0.741 -0.248 -1.946 1.00 0.00 C ATOM 441 CD1 TYR A 28 -0.176 0.117 -0.948 1.00 0.00 C ATOM 442 CD2 TYR A 28 0.408 -0.023 -3.295 1.00 0.00 C ATOM 443 CE1 TYR A 28 -1.411 0.697 -1.280 1.00 0.00 C ATOM 444 CE2 TYR A 28 -0.847 0.513 -3.647 1.00 0.00 C ATOM 445 CZ TYR A 28 -1.767 0.881 -2.636 1.00 0.00 C ATOM 446 OH TYR A 28 -2.990 1.401 -2.948 1.00 0.00 O ATOM 0 H TYR A 28 3.600 1.267 -2.137 1.00 0.00 H new ATOM 0 HA TYR A 28 2.361 0.127 0.328 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.668 -1.030 -2.461 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.921 -1.815 -1.083 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.072 -0.051 0.090 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.122 -0.264 -4.069 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.090 1.003 -0.498 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.107 0.643 -4.687 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.080 1.465 -3.922 1.00 0.00 H new ATOM 456 N PHE A 29 4.400 -1.278 0.843 1.00 0.00 N ATOM 457 CA PHE A 29 5.645 -1.898 1.307 1.00 0.00 C ATOM 458 C PHE A 29 5.394 -3.330 1.777 1.00 0.00 C ATOM 459 O PHE A 29 4.471 -3.552 2.556 1.00 0.00 O ATOM 460 CB PHE A 29 6.242 -1.055 2.448 1.00 0.00 C ATOM 461 CG PHE A 29 7.620 -1.526 2.876 1.00 0.00 C ATOM 462 CD1 PHE A 29 7.751 -2.657 3.702 1.00 0.00 C ATOM 463 CD2 PHE A 29 8.778 -0.889 2.388 1.00 0.00 C ATOM 464 CE1 PHE A 29 9.021 -3.157 4.025 1.00 0.00 C ATOM 465 CE2 PHE A 29 10.048 -1.408 2.681 1.00 0.00 C ATOM 466 CZ PHE A 29 10.167 -2.531 3.514 1.00 0.00 C ATOM 0 H PHE A 29 3.617 -1.442 1.476 1.00 0.00 H new ATOM 0 HA PHE A 29 6.352 -1.936 0.479 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.303 -0.014 2.130 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.570 -1.087 3.306 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.868 -3.143 4.090 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.688 0.003 1.786 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.116 -4.022 4.665 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.931 -0.945 2.267 1.00 0.00 H new ATOM 0 HZ PHE A 29 11.145 -2.915 3.763 1.00 0.00 H new ATOM 476 N ASN A 30 6.194 -4.301 1.336 1.00 0.00 N ATOM 477 CA ASN A 30 6.077 -5.721 1.697 1.00 0.00 C ATOM 478 C ASN A 30 7.100 -6.149 2.751 1.00 0.00 C ATOM 479 O ASN A 30 8.282 -6.244 2.422 1.00 0.00 O ATOM 480 CB ASN A 30 6.268 -6.596 0.452 1.00 0.00 C ATOM 481 CG ASN A 30 5.827 -8.037 0.683 1.00 0.00 C ATOM 482 OD1 ASN A 30 5.651 -8.471 1.813 1.00 0.00 O ATOM 483 ND2 ASN A 30 5.689 -8.830 -0.365 1.00 0.00 N ATOM 0 H ASN A 30 6.968 -4.119 0.697 1.00 0.00 H new ATOM 0 HA ASN A 30 5.080 -5.853 2.118 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.700 -6.173 -0.377 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.318 -6.582 0.159 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.435 -9.809 -0.234 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.837 -8.463 -1.305 1.00 0.00 H new ATOM 490 N HIS A 31 6.701 -6.445 3.993 1.00 0.00 N ATOM 491 CA HIS A 31 7.663 -6.865 5.019 1.00 0.00 C ATOM 492 C HIS A 31 8.214 -8.273 4.775 1.00 0.00 C ATOM 493 O HIS A 31 9.207 -8.642 5.400 1.00 0.00 O ATOM 494 CB HIS A 31 7.063 -6.798 6.434 1.00 0.00 C ATOM 495 CG HIS A 31 5.997 -7.815 6.729 1.00 0.00 C ATOM 496 ND1 HIS A 31 6.187 -9.089 7.211 1.00 0.00 N ATOM 497 CD2 HIS A 31 4.654 -7.611 6.606 1.00 0.00 C ATOM 498 CE1 HIS A 31 4.978 -9.662 7.319 1.00 0.00 C ATOM 499 NE2 HIS A 31 4.007 -8.787 6.996 1.00 0.00 N ATOM 0 H HIS A 31 5.732 -6.403 4.310 1.00 0.00 H new ATOM 0 HA HIS A 31 8.488 -6.156 4.945 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.868 -6.920 7.158 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.645 -5.803 6.587 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.176 -6.703 6.268 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.808 -10.684 7.623 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.001 -8.950 7.029 1.00 0.00 H new ATOM 507 N ILE A 32 7.605 -9.070 3.893 1.00 0.00 N ATOM 508 CA ILE A 32 8.067 -10.433 3.633 1.00 0.00 C ATOM 509 C ILE A 32 9.417 -10.409 2.928 1.00 0.00 C ATOM 510 O ILE A 32 10.305 -11.198 3.257 1.00 0.00 O ATOM 511 CB ILE A 32 7.030 -11.220 2.788 1.00 0.00 C ATOM 512 CG1 ILE A 32 5.724 -11.426 3.590 1.00 0.00 C ATOM 513 CG2 ILE A 32 7.602 -12.563 2.290 1.00 0.00 C ATOM 514 CD1 ILE A 32 4.562 -11.948 2.738 1.00 0.00 C ATOM 0 H ILE A 32 6.789 -8.793 3.347 1.00 0.00 H new ATOM 0 HA ILE A 32 8.180 -10.942 4.590 1.00 0.00 H new ATOM 0 HB ILE A 32 6.798 -10.626 1.904 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.912 -12.127 4.403 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.434 -10.480 4.046 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.847 -13.085 1.702 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.479 -12.377 1.670 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.885 -13.177 3.145 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.678 -12.070 3.364 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.347 -11.237 1.941 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.833 -12.910 2.303 1.00 0.00 H new ATOM 526 N THR A 33 9.582 -9.507 1.965 1.00 0.00 N ATOM 527 CA THR A 33 10.796 -9.406 1.172 1.00 0.00 C ATOM 528 C THR A 33 11.410 -8.005 1.253 1.00 0.00 C ATOM 529 O THR A 33 12.374 -7.706 0.547 1.00 0.00 O ATOM 530 CB THR A 33 10.422 -9.956 -0.223 1.00 0.00 C ATOM 531 OG1 THR A 33 11.507 -10.015 -1.112 1.00 0.00 O ATOM 532 CG2 THR A 33 9.273 -9.200 -0.892 1.00 0.00 C ATOM 0 H THR A 33 8.870 -8.822 1.714 1.00 0.00 H new ATOM 0 HA THR A 33 11.626 -10.006 1.545 1.00 0.00 H new ATOM 0 HB THR A 33 10.090 -10.973 -0.012 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.199 -9.383 -0.826 1.00 0.00 H new ATOM 0 HG21 THR A 33 9.066 -9.641 -1.867 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.382 -9.265 -0.267 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.551 -8.154 -1.019 1.00 0.00 H new ATOM 540 N ASN A 34 10.900 -7.148 2.150 1.00 0.00 N ATOM 541 CA ASN A 34 11.375 -5.773 2.339 1.00 0.00 C ATOM 542 C ASN A 34 11.218 -4.980 1.028 1.00 0.00 C ATOM 543 O ASN A 34 12.062 -4.155 0.674 1.00 0.00 O ATOM 544 CB ASN A 34 12.815 -5.805 2.890 1.00 0.00 C ATOM 545 CG ASN A 34 13.159 -4.586 3.735 1.00 0.00 C ATOM 546 OD1 ASN A 34 13.473 -3.509 3.238 1.00 0.00 O ATOM 547 ND2 ASN A 34 13.066 -4.731 5.045 1.00 0.00 N ATOM 0 H ASN A 34 10.133 -7.397 2.774 1.00 0.00 H new ATOM 0 HA ASN A 34 10.772 -5.247 3.079 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.948 -6.705 3.490 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.515 -5.871 2.057 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.257 -3.940 5.660 1.00 0.00 H new ATOM 0 HD22 ASN A 34 12.804 -5.634 5.441 1.00 0.00 H new ATOM 554 N ALA A 35 10.228 -5.367 0.214 1.00 0.00 N ATOM 555 CA ALA A 35 9.917 -4.756 -1.069 1.00 0.00 C ATOM 556 C ALA A 35 8.998 -3.559 -0.854 1.00 0.00 C ATOM 557 O ALA A 35 8.542 -3.285 0.254 1.00 0.00 O ATOM 558 CB ALA A 35 9.289 -5.776 -2.028 1.00 0.00 C ATOM 0 H ALA A 35 9.605 -6.141 0.445 1.00 0.00 H new ATOM 0 HA ALA A 35 10.842 -4.409 -1.530 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.067 -5.292 -2.979 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.986 -6.597 -2.193 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.367 -6.164 -1.594 1.00 0.00 H new ATOM 564 N SER A 36 8.705 -2.852 -1.931 1.00 0.00 N ATOM 565 CA SER A 36 7.862 -1.682 -1.972 1.00 0.00 C ATOM 566 C SER A 36 7.570 -1.330 -3.418 1.00 0.00 C ATOM 567 O SER A 36 8.429 -1.510 -4.287 1.00 0.00 O ATOM 568 CB SER A 36 8.552 -0.533 -1.216 1.00 0.00 C ATOM 569 OG SER A 36 8.435 0.745 -1.808 1.00 0.00 O ATOM 0 H SER A 36 9.073 -3.098 -2.850 1.00 0.00 H new ATOM 0 HA SER A 36 6.908 -1.872 -1.480 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.140 -0.486 -0.208 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.611 -0.772 -1.116 1.00 0.00 H new ATOM 0 HG SER A 36 7.893 1.324 -1.232 1.00 0.00 H new ATOM 575 N GLN A 37 6.356 -0.855 -3.685 1.00 0.00 N ATOM 576 CA GLN A 37 5.922 -0.440 -5.003 1.00 0.00 C ATOM 577 C GLN A 37 4.765 0.559 -4.835 1.00 0.00 C ATOM 578 O GLN A 37 4.368 0.890 -3.717 1.00 0.00 O ATOM 579 CB GLN A 37 5.568 -1.665 -5.868 1.00 0.00 C ATOM 580 CG GLN A 37 6.657 -2.037 -6.891 1.00 0.00 C ATOM 581 CD GLN A 37 6.102 -2.964 -7.969 1.00 0.00 C ATOM 582 OE1 GLN A 37 5.068 -2.666 -8.565 1.00 0.00 O ATOM 583 NE2 GLN A 37 6.726 -4.101 -8.224 1.00 0.00 N ATOM 0 H GLN A 37 5.636 -0.748 -2.971 1.00 0.00 H new ATOM 0 HA GLN A 37 6.723 0.067 -5.541 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.388 -2.519 -5.216 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.636 -1.467 -6.398 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.051 -1.132 -7.353 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.489 -2.523 -6.381 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.583 -4.336 -7.723 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.351 -4.743 -8.922 1.00 0.00 H new ATOM 592 N TRP A 38 4.274 1.124 -5.932 1.00 0.00 N ATOM 593 CA TRP A 38 3.183 2.095 -5.971 1.00 0.00 C ATOM 594 C TRP A 38 1.897 1.449 -6.473 1.00 0.00 C ATOM 595 O TRP A 38 0.805 1.857 -6.072 1.00 0.00 O ATOM 596 CB TRP A 38 3.576 3.274 -6.869 1.00 0.00 C ATOM 597 CG TRP A 38 4.890 3.898 -6.522 1.00 0.00 C ATOM 598 CD1 TRP A 38 6.090 3.433 -6.927 1.00 0.00 C ATOM 599 CD2 TRP A 38 5.173 5.004 -5.616 1.00 0.00 C ATOM 600 NE1 TRP A 38 7.095 4.194 -6.365 1.00 0.00 N ATOM 601 CE2 TRP A 38 6.586 5.155 -5.520 1.00 0.00 C ATOM 602 CE3 TRP A 38 4.387 5.861 -4.819 1.00 0.00 C ATOM 603 CZ2 TRP A 38 7.178 6.094 -4.663 1.00 0.00 C ATOM 604 CZ3 TRP A 38 4.978 6.803 -3.955 1.00 0.00 C ATOM 605 CH2 TRP A 38 6.373 6.914 -3.864 1.00 0.00 C ATOM 0 H TRP A 38 4.640 0.910 -6.860 1.00 0.00 H new ATOM 0 HA TRP A 38 3.002 2.459 -4.960 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.611 2.932 -7.903 1.00 0.00 H new ATOM 0 HB3 TRP A 38 2.798 4.035 -6.811 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.241 2.594 -7.590 1.00 0.00 H new ATOM 0 HE1 TRP A 38 8.089 4.061 -6.552 1.00 0.00 H new ATOM 0 HE3 TRP A 38 3.310 5.794 -4.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.253 6.184 -4.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.350 7.447 -3.356 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.821 7.624 -3.185 1.00 0.00 H new ATOM 616 N GLU A 39 2.004 0.472 -7.367 1.00 0.00 N ATOM 617 CA GLU A 39 0.869 -0.245 -7.939 1.00 0.00 C ATOM 618 C GLU A 39 0.322 -1.267 -6.934 1.00 0.00 C ATOM 619 O GLU A 39 1.052 -1.716 -6.051 1.00 0.00 O ATOM 620 CB GLU A 39 1.315 -0.882 -9.267 1.00 0.00 C ATOM 621 CG GLU A 39 1.609 0.189 -10.340 1.00 0.00 C ATOM 622 CD GLU A 39 0.366 1.009 -10.696 1.00 0.00 C ATOM 623 OE1 GLU A 39 -0.497 0.490 -11.440 1.00 0.00 O ATOM 624 OE2 GLU A 39 0.191 2.137 -10.172 1.00 0.00 O ATOM 0 H GLU A 39 2.904 0.149 -7.723 1.00 0.00 H new ATOM 0 HA GLU A 39 0.046 0.437 -8.152 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.207 -1.486 -9.100 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.537 -1.555 -9.628 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.391 0.857 -9.979 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.992 -0.295 -11.238 1.00 0.00 H new ATOM 631 N ARG A 40 -0.972 -1.592 -7.021 1.00 0.00 N ATOM 632 CA ARG A 40 -1.680 -2.536 -6.162 1.00 0.00 C ATOM 633 C ARG A 40 -1.011 -3.913 -6.239 1.00 0.00 C ATOM 634 O ARG A 40 -1.066 -4.538 -7.303 1.00 0.00 O ATOM 635 CB ARG A 40 -3.156 -2.631 -6.592 1.00 0.00 C ATOM 636 CG ARG A 40 -4.042 -1.622 -5.845 1.00 0.00 C ATOM 637 CD ARG A 40 -5.408 -1.486 -6.533 1.00 0.00 C ATOM 638 NE ARG A 40 -5.340 -0.640 -7.736 1.00 0.00 N ATOM 639 CZ ARG A 40 -6.252 -0.590 -8.716 1.00 0.00 C ATOM 640 NH1 ARG A 40 -7.445 -1.153 -8.581 1.00 0.00 N ATOM 641 NH2 ARG A 40 -5.978 0.036 -9.851 1.00 0.00 N ATOM 0 H ARG A 40 -1.581 -1.181 -7.729 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.639 -2.184 -5.131 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.233 -2.455 -7.665 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.523 -3.641 -6.408 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.179 -1.945 -4.813 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.548 -0.651 -5.812 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.776 -2.475 -6.806 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.126 -1.061 -5.832 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.523 -0.036 -7.832 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.685 -1.638 -7.716 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.122 -1.101 -9.342 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.070 0.482 -9.981 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.675 0.072 -10.595 1.00 0.00 H new ATOM 655 N PRO A 41 -0.364 -4.384 -5.161 1.00 0.00 N ATOM 656 CA PRO A 41 0.284 -5.681 -5.146 1.00 0.00 C ATOM 657 C PRO A 41 -0.736 -6.822 -5.139 1.00 0.00 C ATOM 658 O PRO A 41 -1.954 -6.621 -5.197 1.00 0.00 O ATOM 659 CB PRO A 41 1.159 -5.690 -3.898 1.00 0.00 C ATOM 660 CG PRO A 41 0.440 -4.739 -2.953 1.00 0.00 C ATOM 661 CD PRO A 41 -0.232 -3.730 -3.870 1.00 0.00 C ATOM 0 HA PRO A 41 0.880 -5.839 -6.045 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.243 -6.691 -3.474 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.172 -5.350 -4.115 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.290 -5.266 -2.339 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.138 -4.253 -2.271 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.207 -3.438 -3.480 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.364 -2.821 -3.953 1.00 0.00 H new ATOM 669 N SER A 42 -0.209 -8.036 -5.039 1.00 0.00 N ATOM 670 CA SER A 42 -0.935 -9.276 -5.026 1.00 0.00 C ATOM 671 C SER A 42 -0.167 -10.274 -4.163 1.00 0.00 C ATOM 672 O SER A 42 1.004 -10.567 -4.417 1.00 0.00 O ATOM 673 CB SER A 42 -1.092 -9.770 -6.476 1.00 0.00 C ATOM 674 OG SER A 42 0.001 -9.398 -7.316 1.00 0.00 O ATOM 0 H SER A 42 0.798 -8.177 -4.961 1.00 0.00 H new ATOM 0 HA SER A 42 -1.932 -9.153 -4.602 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.189 -10.856 -6.475 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.016 -9.368 -6.892 1.00 0.00 H new ATOM 0 HG SER A 42 -0.152 -9.739 -8.222 1.00 0.00 H new ATOM 680 N GLY A 43 -0.807 -10.730 -3.095 1.00 0.00 N ATOM 681 CA GLY A 43 -0.306 -11.698 -2.133 1.00 0.00 C ATOM 682 C GLY A 43 -1.281 -12.851 -2.133 1.00 0.00 C ATOM 683 O GLY A 43 -0.861 -13.969 -2.492 1.00 0.00 O ATOM 0 H GLY A 43 -1.749 -10.413 -2.864 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.693 -12.036 -2.408 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.231 -11.254 -1.140 1.00 0.00 H new TER 687 GLY A 43