USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 262 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 Single : A 1 GLU N :NH3+ -154:sc= 0.00182 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0965 USER MOD Single : A 6 ASN : amide:sc= 0.367 X(o=0.37,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -2.8! USER MOD Single : A 11 ASN : amide:sc=-0.000118 X(o=-0.00012,f=-0.099) USER MOD Single : A 13 GLN : amide:sc= -1.33 K(o=-1.3,f=-0.32) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.223 K(o=-0.22,f=-4.1!) USER MOD Single : A 37 SER OG : rot -26:sc= 0.503 USER MOD Single : A 40 GLN : amide:sc= -6.9! C(o=-6.9!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 47.019 15.050 -0.254 1.00 0.00 N ATOM 2 CA GLU A 1 46.727 13.600 -0.099 1.00 0.00 C ATOM 3 C GLU A 1 47.213 12.807 -1.310 1.00 0.00 C ATOM 4 O GLU A 1 47.695 13.380 -2.287 1.00 0.00 O ATOM 5 CB GLU A 1 45.218 13.422 0.079 1.00 0.00 C ATOM 6 CG GLU A 1 44.847 12.433 1.172 1.00 0.00 C ATOM 7 CD GLU A 1 43.424 11.926 1.044 1.00 0.00 C ATOM 8 OE1 GLU A 1 43.173 11.077 0.164 1.00 0.00 O ATOM 9 OE2 GLU A 1 42.559 12.381 1.822 1.00 0.00 O ATOM 0 H1 GLU A 1 47.101 15.490 0.685 1.00 0.00 H new ATOM 0 H2 GLU A 1 47.913 15.171 -0.772 1.00 0.00 H new ATOM 0 H3 GLU A 1 46.248 15.505 -0.783 1.00 0.00 H new ATOM 0 HA GLU A 1 47.255 13.220 0.775 1.00 0.00 H new ATOM 0 HB2 GLU A 1 44.771 14.389 0.309 1.00 0.00 H new ATOM 0 HB3 GLU A 1 44.786 13.087 -0.864 1.00 0.00 H new ATOM 0 HG2 GLU A 1 45.534 11.587 1.140 1.00 0.00 H new ATOM 0 HG3 GLU A 1 44.973 12.909 2.145 1.00 0.00 H new ATOM 18 N CYS A 2 47.083 11.487 -1.234 1.00 0.00 N ATOM 19 CA CYS A 2 47.508 10.611 -2.321 1.00 0.00 C ATOM 20 C CYS A 2 46.471 9.522 -2.575 1.00 0.00 C ATOM 21 O CYS A 2 45.347 9.608 -2.082 1.00 0.00 O ATOM 22 CB CYS A 2 48.863 9.988 -1.992 1.00 0.00 C ATOM 23 SG CYS A 2 50.003 9.911 -3.408 1.00 0.00 S ATOM 0 H CYS A 2 46.686 10.999 -0.431 1.00 0.00 H new ATOM 0 HA CYS A 2 47.604 11.207 -3.228 1.00 0.00 H new ATOM 0 HB2 CYS A 2 49.331 10.562 -1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 2 48.705 8.979 -1.610 1.00 0.00 H new ATOM 28 N ASP A 3 46.847 8.494 -3.337 1.00 0.00 N ATOM 29 CA ASP A 3 45.911 7.399 -3.627 1.00 0.00 C ATOM 30 C ASP A 3 46.503 6.258 -4.457 1.00 0.00 C ATOM 31 O ASP A 3 45.846 5.235 -4.655 1.00 0.00 O ATOM 32 CB ASP A 3 44.662 7.941 -4.311 1.00 0.00 C ATOM 33 CG ASP A 3 43.637 6.862 -4.604 1.00 0.00 C ATOM 34 OD1 ASP A 3 43.769 6.186 -5.647 1.00 0.00 O ATOM 35 OD2 ASP A 3 42.702 6.695 -3.794 1.00 0.00 O ATOM 0 H ASP A 3 47.771 8.393 -3.758 1.00 0.00 H new ATOM 0 HA ASP A 3 45.662 6.966 -2.658 1.00 0.00 H new ATOM 0 HB2 ASP A 3 44.209 8.704 -3.678 1.00 0.00 H new ATOM 0 HB3 ASP A 3 44.947 8.428 -5.244 1.00 0.00 H new ATOM 40 N THR A 4 47.739 6.392 -4.897 1.00 0.00 N ATOM 41 CA THR A 4 48.390 5.320 -5.647 1.00 0.00 C ATOM 42 C THR A 4 48.968 4.361 -4.624 1.00 0.00 C ATOM 43 O THR A 4 50.173 4.110 -4.577 1.00 0.00 O ATOM 44 CB THR A 4 49.491 5.876 -6.556 1.00 0.00 C ATOM 45 OG1 THR A 4 49.875 7.176 -6.143 1.00 0.00 O ATOM 46 CG2 THR A 4 49.081 5.957 -8.010 1.00 0.00 C ATOM 0 H THR A 4 48.314 7.222 -4.753 1.00 0.00 H new ATOM 0 HA THR A 4 47.676 4.813 -6.296 1.00 0.00 H new ATOM 0 HB THR A 4 50.320 5.174 -6.468 1.00 0.00 H new ATOM 0 HG1 THR A 4 50.580 7.512 -6.735 1.00 0.00 H new ATOM 0 HG21 THR A 4 49.906 6.359 -8.599 1.00 0.00 H new ATOM 0 HG22 THR A 4 48.828 4.961 -8.373 1.00 0.00 H new ATOM 0 HG23 THR A 4 48.214 6.610 -8.108 1.00 0.00 H new ATOM 54 N ILE A 5 48.075 3.865 -3.779 1.00 0.00 N ATOM 55 CA ILE A 5 48.421 2.982 -2.691 1.00 0.00 C ATOM 56 C ILE A 5 48.487 1.559 -3.187 1.00 0.00 C ATOM 57 O ILE A 5 47.495 0.841 -3.292 1.00 0.00 O ATOM 58 CB ILE A 5 47.443 3.175 -1.493 1.00 0.00 C ATOM 59 CG1 ILE A 5 46.321 2.131 -1.463 1.00 0.00 C ATOM 60 CG2 ILE A 5 46.831 4.571 -1.543 1.00 0.00 C ATOM 61 CD1 ILE A 5 45.386 2.217 -2.651 1.00 0.00 C ATOM 0 H ILE A 5 47.078 4.072 -3.837 1.00 0.00 H new ATOM 0 HA ILE A 5 49.412 3.232 -2.313 1.00 0.00 H new ATOM 0 HB ILE A 5 48.031 3.047 -0.584 1.00 0.00 H new ATOM 0 HG12 ILE A 5 46.763 1.135 -1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 5 45.744 2.255 -0.547 1.00 0.00 H new ATOM 0 HG21 ILE A 5 46.148 4.699 -0.703 1.00 0.00 H new ATOM 0 HG22 ILE A 5 47.623 5.318 -1.484 1.00 0.00 H new ATOM 0 HG23 ILE A 5 46.284 4.695 -2.477 1.00 0.00 H new ATOM 0 HD11 ILE A 5 44.617 1.450 -2.565 1.00 0.00 H new ATOM 0 HD12 ILE A 5 44.916 3.200 -2.674 1.00 0.00 H new ATOM 0 HD13 ILE A 5 45.951 2.063 -3.570 1.00 0.00 H new ATOM 73 N ASN A 6 49.684 1.192 -3.556 1.00 0.00 N ATOM 74 CA ASN A 6 49.939 -0.103 -4.108 1.00 0.00 C ATOM 75 C ASN A 6 51.404 -0.459 -3.878 1.00 0.00 C ATOM 76 O ASN A 6 52.072 -1.048 -4.727 1.00 0.00 O ATOM 77 CB ASN A 6 49.559 -0.039 -5.581 1.00 0.00 C ATOM 78 CG ASN A 6 48.641 -1.171 -5.987 1.00 0.00 C ATOM 79 OD1 ASN A 6 49.045 -2.100 -6.687 1.00 0.00 O ATOM 80 ND2 ASN A 6 47.391 -1.091 -5.543 1.00 0.00 N ATOM 0 H ASN A 6 50.509 1.787 -3.481 1.00 0.00 H new ATOM 0 HA ASN A 6 49.352 -0.889 -3.633 1.00 0.00 H new ATOM 0 HB2 ASN A 6 49.071 0.913 -5.787 1.00 0.00 H new ATOM 0 HB3 ASN A 6 50.463 -0.072 -6.189 1.00 0.00 H new ATOM 0 HD21 ASN A 6 46.718 -1.820 -5.780 1.00 0.00 H new ATOM 0 HD22 ASN A 6 47.105 -0.301 -4.965 1.00 0.00 H new ATOM 87 N CYS A 7 51.877 -0.057 -2.697 1.00 0.00 N ATOM 88 CA CYS A 7 53.255 -0.266 -2.254 1.00 0.00 C ATOM 89 C CYS A 7 53.837 -1.591 -2.732 1.00 0.00 C ATOM 90 O CYS A 7 53.130 -2.594 -2.845 1.00 0.00 O ATOM 91 CB CYS A 7 53.317 -0.220 -0.723 1.00 0.00 C ATOM 92 SG CYS A 7 52.410 1.168 0.036 1.00 0.00 S ATOM 0 H CYS A 7 51.302 0.431 -2.010 1.00 0.00 H new ATOM 0 HA CYS A 7 53.852 0.534 -2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 7 52.919 -1.155 -0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 7 54.362 -0.164 -0.417 1.00 0.00 H new ATOM 97 N GLU A 8 55.143 -1.587 -2.974 1.00 0.00 N ATOM 98 CA GLU A 8 55.852 -2.787 -3.396 1.00 0.00 C ATOM 99 C GLU A 8 56.374 -3.509 -2.166 1.00 0.00 C ATOM 100 O GLU A 8 57.125 -2.935 -1.379 1.00 0.00 O ATOM 101 CB GLU A 8 57.022 -2.436 -4.313 1.00 0.00 C ATOM 102 CG GLU A 8 56.718 -1.317 -5.298 1.00 0.00 C ATOM 103 CD GLU A 8 57.591 -0.097 -5.080 1.00 0.00 C ATOM 104 OE1 GLU A 8 57.341 0.645 -4.106 1.00 0.00 O ATOM 105 OE2 GLU A 8 58.524 0.118 -5.882 1.00 0.00 O ATOM 0 H GLU A 8 55.734 -0.761 -2.884 1.00 0.00 H new ATOM 0 HA GLU A 8 55.163 -3.427 -3.948 1.00 0.00 H new ATOM 0 HB2 GLU A 8 57.876 -2.146 -3.701 1.00 0.00 H new ATOM 0 HB3 GLU A 8 57.315 -3.327 -4.869 1.00 0.00 H new ATOM 0 HG2 GLU A 8 56.860 -1.684 -6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 8 55.670 -1.031 -5.206 1.00 0.00 H new ATOM 112 N ARG A 9 55.967 -4.755 -1.987 1.00 0.00 N ATOM 113 CA ARG A 9 56.403 -5.511 -0.826 1.00 0.00 C ATOM 114 C ARG A 9 57.603 -6.381 -1.130 1.00 0.00 C ATOM 115 O ARG A 9 57.634 -7.116 -2.116 1.00 0.00 O ATOM 116 CB ARG A 9 55.276 -6.366 -0.262 1.00 0.00 C ATOM 117 CG ARG A 9 54.005 -5.587 0.024 1.00 0.00 C ATOM 118 CD ARG A 9 52.766 -6.387 -0.347 1.00 0.00 C ATOM 119 NE ARG A 9 52.787 -6.809 -1.745 1.00 0.00 N ATOM 120 CZ ARG A 9 51.778 -7.435 -2.346 1.00 0.00 C ATOM 121 NH1 ARG A 9 50.667 -7.714 -1.676 1.00 0.00 N ATOM 122 NH2 ARG A 9 51.880 -7.783 -3.622 1.00 0.00 N ATOM 0 H ARG A 9 55.345 -5.258 -2.620 1.00 0.00 H new ATOM 0 HA ARG A 9 56.697 -4.777 -0.076 1.00 0.00 H new ATOM 0 HB2 ARG A 9 55.051 -7.166 -0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.617 -6.839 0.659 1.00 0.00 H new ATOM 0 HG2 ARG A 9 53.967 -5.325 1.081 1.00 0.00 H new ATOM 0 HG3 ARG A 9 54.017 -4.652 -0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 9 52.695 -7.264 0.296 1.00 0.00 H new ATOM 0 HD3 ARG A 9 51.877 -5.784 -0.163 1.00 0.00 H new ATOM 0 HE ARG A 9 53.624 -6.612 -2.293 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.583 -7.448 -0.695 1.00 0.00 H new ATOM 0 HH12 ARG A 9 49.897 -8.194 -2.142 1.00 0.00 H new ATOM 0 HH21 ARG A 9 52.731 -7.571 -4.142 1.00 0.00 H new ATOM 0 HH22 ARG A 9 51.107 -8.263 -4.083 1.00 0.00 H new ATOM 136 N TYR A 10 58.587 -6.280 -0.256 1.00 0.00 N ATOM 137 CA TYR A 10 59.817 -7.047 -0.391 1.00 0.00 C ATOM 138 C TYR A 10 59.677 -8.434 0.212 1.00 0.00 C ATOM 139 O TYR A 10 60.269 -9.403 -0.261 1.00 0.00 O ATOM 140 CB TYR A 10 60.967 -6.292 0.270 1.00 0.00 C ATOM 141 CG TYR A 10 61.010 -6.436 1.761 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.936 -6.049 2.539 1.00 0.00 C ATOM 143 CD2 TYR A 10 62.136 -6.940 2.391 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.975 -6.154 3.905 1.00 0.00 C ATOM 145 CE2 TYR A 10 62.186 -7.051 3.763 1.00 0.00 C ATOM 146 CZ TYR A 10 61.104 -6.655 4.519 1.00 0.00 C ATOM 147 OH TYR A 10 61.152 -6.764 5.890 1.00 0.00 O ATOM 0 H TYR A 10 58.560 -5.671 0.561 1.00 0.00 H new ATOM 0 HA TYR A 10 60.028 -7.172 -1.453 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.909 -6.647 -0.147 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.886 -5.234 0.019 1.00 0.00 H new ATOM 0 HD1 TYR A 10 59.050 -5.657 2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.985 -7.250 1.799 1.00 0.00 H new ATOM 0 HE1 TYR A 10 59.126 -5.846 4.498 1.00 0.00 H new ATOM 0 HE2 TYR A 10 63.069 -7.446 4.244 1.00 0.00 H new ATOM 0 HH TYR A 10 62.018 -7.136 6.158 1.00 0.00 H new ATOM 157 N ASN A 11 58.889 -8.502 1.259 1.00 0.00 N ATOM 158 CA ASN A 11 58.641 -9.755 1.965 1.00 0.00 C ATOM 159 C ASN A 11 57.308 -9.710 2.708 1.00 0.00 C ATOM 160 O ASN A 11 56.315 -10.281 2.255 1.00 0.00 O ATOM 161 CB ASN A 11 59.783 -10.051 2.943 1.00 0.00 C ATOM 162 CG ASN A 11 60.455 -11.380 2.661 1.00 0.00 C ATOM 163 OD1 ASN A 11 59.788 -12.398 2.470 1.00 0.00 O ATOM 164 ND2 ASN A 11 61.782 -11.380 2.636 1.00 0.00 N ATOM 0 H ASN A 11 58.399 -7.698 1.651 1.00 0.00 H new ATOM 0 HA ASN A 11 58.593 -10.555 1.227 1.00 0.00 H new ATOM 0 HB2 ASN A 11 60.523 -9.253 2.885 1.00 0.00 H new ATOM 0 HB3 ASN A 11 59.395 -10.052 3.961 1.00 0.00 H new ATOM 0 HD21 ASN A 11 62.289 -12.246 2.453 1.00 0.00 H new ATOM 0 HD22 ASN A 11 62.295 -10.514 2.800 1.00 0.00 H new ATOM 171 N GLY A 12 57.294 -9.034 3.856 1.00 0.00 N ATOM 172 CA GLY A 12 56.078 -8.939 4.643 1.00 0.00 C ATOM 173 C GLY A 12 55.962 -7.633 5.409 1.00 0.00 C ATOM 174 O GLY A 12 55.152 -7.521 6.331 1.00 0.00 O ATOM 0 H GLY A 12 58.101 -8.553 4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 12 55.217 -9.043 3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 12 56.043 -9.770 5.347 1.00 0.00 H new ATOM 178 N GLN A 13 56.758 -6.637 5.027 1.00 0.00 N ATOM 179 CA GLN A 13 56.718 -5.331 5.687 1.00 0.00 C ATOM 180 C GLN A 13 56.325 -4.245 4.699 1.00 0.00 C ATOM 181 O GLN A 13 55.904 -3.156 5.089 1.00 0.00 O ATOM 182 CB GLN A 13 58.077 -4.985 6.300 1.00 0.00 C ATOM 183 CG GLN A 13 58.762 -6.167 6.964 1.00 0.00 C ATOM 184 CD GLN A 13 57.931 -6.774 8.078 1.00 0.00 C ATOM 185 OE1 GLN A 13 57.691 -6.139 9.104 1.00 0.00 O ATOM 186 NE2 GLN A 13 57.489 -8.011 7.879 1.00 0.00 N ATOM 0 H GLN A 13 57.436 -6.707 4.268 1.00 0.00 H new ATOM 0 HA GLN A 13 55.973 -5.386 6.481 1.00 0.00 H new ATOM 0 HB2 GLN A 13 58.728 -4.589 5.520 1.00 0.00 H new ATOM 0 HB3 GLN A 13 57.943 -4.192 7.036 1.00 0.00 H new ATOM 0 HG2 GLN A 13 58.969 -6.930 6.214 1.00 0.00 H new ATOM 0 HG3 GLN A 13 59.723 -5.846 7.366 1.00 0.00 H new ATOM 0 HE21 GLN A 13 57.713 -8.499 7.012 1.00 0.00 H new ATOM 0 HE22 GLN A 13 56.926 -8.472 8.593 1.00 0.00 H new ATOM 195 N VAL A 14 56.474 -4.548 3.416 1.00 0.00 N ATOM 196 CA VAL A 14 56.150 -3.604 2.365 1.00 0.00 C ATOM 197 C VAL A 14 57.157 -2.470 2.335 1.00 0.00 C ATOM 198 O VAL A 14 56.982 -1.466 3.026 1.00 0.00 O ATOM 199 CB VAL A 14 54.731 -3.013 2.513 1.00 0.00 C ATOM 200 CG1 VAL A 14 54.187 -2.603 1.155 1.00 0.00 C ATOM 201 CG2 VAL A 14 53.793 -3.999 3.195 1.00 0.00 C ATOM 0 H VAL A 14 56.820 -5.447 3.081 1.00 0.00 H new ATOM 0 HA VAL A 14 56.187 -4.163 1.430 1.00 0.00 H new ATOM 0 HB VAL A 14 54.796 -2.127 3.144 1.00 0.00 H new ATOM 0 HG11 VAL A 14 53.186 -2.188 1.274 1.00 0.00 H new ATOM 0 HG12 VAL A 14 54.841 -1.852 0.713 1.00 0.00 H new ATOM 0 HG13 VAL A 14 54.143 -3.475 0.502 1.00 0.00 H new ATOM 0 HG21 VAL A 14 52.802 -3.555 3.285 1.00 0.00 H new ATOM 0 HG22 VAL A 14 53.730 -4.911 2.601 1.00 0.00 H new ATOM 0 HG23 VAL A 14 54.175 -4.238 4.187 1.00 0.00 H new ATOM 211 N CYS A 15 58.206 -2.639 1.520 1.00 0.00 N ATOM 212 CA CYS A 15 59.262 -1.631 1.362 1.00 0.00 C ATOM 213 C CYS A 15 60.546 -2.027 2.082 1.00 0.00 C ATOM 214 O CYS A 15 61.260 -1.169 2.603 1.00 0.00 O ATOM 215 CB CYS A 15 58.802 -0.271 1.885 1.00 0.00 C ATOM 216 SG CYS A 15 59.776 1.159 1.306 1.00 0.00 S ATOM 0 H CYS A 15 58.346 -3.475 0.953 1.00 0.00 H new ATOM 0 HA CYS A 15 59.468 -1.566 0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 15 57.762 -0.122 1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 15 58.830 -0.291 2.974 1.00 0.00 H new ATOM 221 N GLY A 16 60.846 -3.315 2.106 1.00 0.00 N ATOM 222 CA GLY A 16 62.058 -3.767 2.765 1.00 0.00 C ATOM 223 C GLY A 16 62.139 -3.342 4.220 1.00 0.00 C ATOM 224 O GLY A 16 63.204 -2.957 4.704 1.00 0.00 O ATOM 0 H GLY A 16 60.280 -4.052 1.686 1.00 0.00 H new ATOM 0 HA2 GLY A 16 62.112 -4.854 2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.923 -3.376 2.230 1.00 0.00 H new ATOM 228 N GLY A 17 61.012 -3.430 4.922 1.00 0.00 N ATOM 229 CA GLY A 17 60.975 -3.068 6.328 1.00 0.00 C ATOM 230 C GLY A 17 60.922 -1.568 6.558 1.00 0.00 C ATOM 231 O GLY A 17 61.464 -0.797 5.766 1.00 0.00 O ATOM 0 H GLY A 17 60.121 -3.747 4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 17 60.105 -3.531 6.793 1.00 0.00 H new ATOM 0 HA3 GLY A 17 61.856 -3.474 6.825 1.00 0.00 H new ATOM 235 N PRO A 18 60.273 -1.120 7.651 1.00 0.00 N ATOM 236 CA PRO A 18 60.163 0.306 7.979 1.00 0.00 C ATOM 237 C PRO A 18 61.525 0.942 8.236 1.00 0.00 C ATOM 238 O PRO A 18 61.813 2.034 7.748 1.00 0.00 O ATOM 239 CB PRO A 18 59.319 0.327 9.261 1.00 0.00 C ATOM 240 CG PRO A 18 58.657 -1.008 9.319 1.00 0.00 C ATOM 241 CD PRO A 18 59.601 -1.965 8.652 1.00 0.00 C ATOM 0 HA PRO A 18 59.724 0.874 7.159 1.00 0.00 H new ATOM 0 HB2 PRO A 18 59.942 0.495 10.139 1.00 0.00 H new ATOM 0 HB3 PRO A 18 58.583 1.130 9.234 1.00 0.00 H new ATOM 0 HG2 PRO A 18 58.465 -1.304 10.350 1.00 0.00 H new ATOM 0 HG3 PRO A 18 57.694 -0.989 8.808 1.00 0.00 H new ATOM 0 HD2 PRO A 18 60.310 -2.393 9.361 1.00 0.00 H new ATOM 0 HD3 PRO A 18 59.072 -2.797 8.188 1.00 0.00 H new ATOM 249 N GLY A 19 62.360 0.248 9.005 1.00 0.00 N ATOM 250 CA GLY A 19 63.685 0.758 9.315 1.00 0.00 C ATOM 251 C GLY A 19 64.430 1.217 8.077 1.00 0.00 C ATOM 252 O GLY A 19 65.232 2.149 8.135 1.00 0.00 O ATOM 0 H GLY A 19 62.143 -0.659 9.419 1.00 0.00 H new ATOM 0 HA2 GLY A 19 63.597 1.591 10.013 1.00 0.00 H new ATOM 0 HA3 GLY A 19 64.262 -0.019 9.817 1.00 0.00 H new ATOM 256 N ARG A 20 64.159 0.560 6.954 1.00 0.00 N ATOM 257 CA ARG A 20 64.801 0.904 5.694 1.00 0.00 C ATOM 258 C ARG A 20 63.922 1.848 4.881 1.00 0.00 C ATOM 259 O ARG A 20 64.423 2.677 4.120 1.00 0.00 O ATOM 260 CB ARG A 20 65.091 -0.361 4.888 1.00 0.00 C ATOM 261 CG ARG A 20 66.196 -1.216 5.475 1.00 0.00 C ATOM 262 CD ARG A 20 65.825 -1.742 6.844 1.00 0.00 C ATOM 263 NE ARG A 20 66.451 -0.967 7.911 1.00 0.00 N ATOM 264 CZ ARG A 20 66.681 -1.436 9.135 1.00 0.00 C ATOM 265 NH1 ARG A 20 66.328 -2.675 9.458 1.00 0.00 N ATOM 266 NH2 ARG A 20 67.264 -0.662 10.041 1.00 0.00 N ATOM 0 H ARG A 20 63.498 -0.214 6.893 1.00 0.00 H new ATOM 0 HA ARG A 20 65.741 1.410 5.915 1.00 0.00 H new ATOM 0 HB2 ARG A 20 64.180 -0.956 4.821 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.363 -0.079 3.871 1.00 0.00 H new ATOM 0 HG2 ARG A 20 66.404 -2.052 4.807 1.00 0.00 H new ATOM 0 HG3 ARG A 20 67.112 -0.630 5.546 1.00 0.00 H new ATOM 0 HD2 ARG A 20 64.742 -1.715 6.962 1.00 0.00 H new ATOM 0 HD3 ARG A 20 66.128 -2.786 6.927 1.00 0.00 H new ATOM 0 HE ARG A 20 66.729 -0.007 7.706 1.00 0.00 H new ATOM 0 HH11 ARG A 20 65.878 -3.274 8.766 1.00 0.00 H new ATOM 0 HH12 ARG A 20 66.507 -3.028 10.398 1.00 0.00 H new ATOM 0 HH21 ARG A 20 67.535 0.291 9.799 1.00 0.00 H new ATOM 0 HH22 ARG A 20 67.441 -1.020 10.980 1.00 0.00 H new ATOM 280 N GLY A 21 62.608 1.718 5.048 1.00 0.00 N ATOM 281 CA GLY A 21 61.685 2.569 4.321 1.00 0.00 C ATOM 282 C GLY A 21 60.233 2.268 4.636 1.00 0.00 C ATOM 283 O GLY A 21 59.895 1.160 5.048 1.00 0.00 O ATOM 0 H GLY A 21 62.169 1.041 5.672 1.00 0.00 H new ATOM 0 HA2 GLY A 21 61.895 3.612 4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 21 61.852 2.447 3.251 1.00 0.00 H new ATOM 287 N LEU A 22 59.371 3.261 4.431 1.00 0.00 N ATOM 288 CA LEU A 22 57.942 3.104 4.687 1.00 0.00 C ATOM 289 C LEU A 22 57.139 3.395 3.425 1.00 0.00 C ATOM 290 O LEU A 22 57.700 3.454 2.334 1.00 0.00 O ATOM 291 CB LEU A 22 57.484 4.006 5.836 1.00 0.00 C ATOM 292 CG LEU A 22 58.413 5.165 6.112 1.00 0.00 C ATOM 293 CD1 LEU A 22 57.630 6.437 6.401 1.00 0.00 C ATOM 294 CD2 LEU A 22 59.363 4.839 7.256 1.00 0.00 C ATOM 0 H LEU A 22 59.638 4.184 4.088 1.00 0.00 H new ATOM 0 HA LEU A 22 57.764 2.070 4.982 1.00 0.00 H new ATOM 0 HB2 LEU A 22 56.492 4.395 5.606 1.00 0.00 H new ATOM 0 HB3 LEU A 22 57.389 3.406 6.741 1.00 0.00 H new ATOM 0 HG LEU A 22 59.010 5.336 5.216 1.00 0.00 H new ATOM 0 HD11 LEU A 22 58.324 7.255 6.596 1.00 0.00 H new ATOM 0 HD12 LEU A 22 57.009 6.685 5.540 1.00 0.00 H new ATOM 0 HD13 LEU A 22 56.996 6.283 7.274 1.00 0.00 H new ATOM 0 HD21 LEU A 22 60.022 5.689 7.435 1.00 0.00 H new ATOM 0 HD22 LEU A 22 58.788 4.629 8.158 1.00 0.00 H new ATOM 0 HD23 LEU A 22 59.961 3.966 6.995 1.00 0.00 H new ATOM 306 N CYS A 23 55.830 3.568 3.578 1.00 0.00 N ATOM 307 CA CYS A 23 54.953 3.849 2.443 1.00 0.00 C ATOM 308 C CYS A 23 53.829 4.789 2.854 1.00 0.00 C ATOM 309 O CYS A 23 53.338 4.718 3.981 1.00 0.00 O ATOM 310 CB CYS A 23 54.372 2.543 1.898 1.00 0.00 C ATOM 311 SG CYS A 23 53.795 2.643 0.174 1.00 0.00 S ATOM 0 H CYS A 23 55.351 3.519 4.477 1.00 0.00 H new ATOM 0 HA CYS A 23 55.539 4.333 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 23 55.130 1.763 1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 23 53.539 2.237 2.531 1.00 0.00 H new ATOM 316 N PHE A 24 53.407 5.665 1.941 1.00 0.00 N ATOM 317 CA PHE A 24 52.318 6.593 2.261 1.00 0.00 C ATOM 318 C PHE A 24 51.599 7.066 1.006 1.00 0.00 C ATOM 319 O PHE A 24 50.774 6.337 0.461 1.00 0.00 O ATOM 320 CB PHE A 24 52.805 7.782 3.106 1.00 0.00 C ATOM 321 CG PHE A 24 54.282 8.069 3.032 1.00 0.00 C ATOM 322 CD1 PHE A 24 54.908 8.346 1.823 1.00 0.00 C ATOM 323 CD2 PHE A 24 55.042 8.090 4.191 1.00 0.00 C ATOM 324 CE1 PHE A 24 56.254 8.636 1.783 1.00 0.00 C ATOM 325 CE2 PHE A 24 56.389 8.374 4.152 1.00 0.00 C ATOM 326 CZ PHE A 24 56.995 8.648 2.949 1.00 0.00 C ATOM 0 H PHE A 24 53.789 5.753 0.999 1.00 0.00 H new ATOM 0 HA PHE A 24 51.599 6.040 2.866 1.00 0.00 H new ATOM 0 HB2 PHE A 24 52.263 8.674 2.792 1.00 0.00 H new ATOM 0 HB3 PHE A 24 52.540 7.598 4.147 1.00 0.00 H new ATOM 0 HD1 PHE A 24 54.335 8.334 0.908 1.00 0.00 H new ATOM 0 HD2 PHE A 24 54.570 7.880 5.140 1.00 0.00 H new ATOM 0 HE1 PHE A 24 56.731 8.854 0.839 1.00 0.00 H new ATOM 0 HE2 PHE A 24 56.968 8.381 5.064 1.00 0.00 H new ATOM 0 HZ PHE A 24 58.051 8.873 2.915 1.00 0.00 H new ATOM 336 N CYS A 25 51.906 8.281 0.544 1.00 0.00 N ATOM 337 CA CYS A 25 51.275 8.812 -0.654 1.00 0.00 C ATOM 338 C CYS A 25 51.493 7.839 -1.799 1.00 0.00 C ATOM 339 O CYS A 25 52.387 8.017 -2.627 1.00 0.00 O ATOM 340 CB CYS A 25 51.848 10.204 -0.971 1.00 0.00 C ATOM 341 SG CYS A 25 51.716 10.753 -2.713 1.00 0.00 S ATOM 0 H CYS A 25 52.583 8.907 0.981 1.00 0.00 H new ATOM 0 HA CYS A 25 50.202 8.926 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 25 51.341 10.935 -0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 25 52.900 10.215 -0.687 1.00 0.00 H new ATOM 346 N GLY A 26 50.673 6.793 -1.824 1.00 0.00 N ATOM 347 CA GLY A 26 50.785 5.786 -2.845 1.00 0.00 C ATOM 348 C GLY A 26 52.219 5.407 -3.171 1.00 0.00 C ATOM 349 O GLY A 26 52.502 4.974 -4.289 1.00 0.00 O ATOM 0 H GLY A 26 49.929 6.631 -1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 26 50.246 4.894 -2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 26 50.298 6.144 -3.752 1.00 0.00 H new ATOM 353 N LYS A 27 53.138 5.572 -2.214 1.00 0.00 N ATOM 354 CA LYS A 27 54.530 5.234 -2.479 1.00 0.00 C ATOM 355 C LYS A 27 55.335 4.904 -1.232 1.00 0.00 C ATOM 356 O LYS A 27 55.182 5.532 -0.184 1.00 0.00 O ATOM 357 CB LYS A 27 55.211 6.364 -3.253 1.00 0.00 C ATOM 358 CG LYS A 27 55.967 5.890 -4.484 1.00 0.00 C ATOM 359 CD LYS A 27 56.445 7.060 -5.328 1.00 0.00 C ATOM 360 CE LYS A 27 57.658 7.735 -4.709 1.00 0.00 C ATOM 361 NZ LYS A 27 58.600 8.243 -5.746 1.00 0.00 N ATOM 0 H LYS A 27 52.947 5.927 -1.277 1.00 0.00 H new ATOM 0 HA LYS A 27 54.507 4.324 -3.078 1.00 0.00 H new ATOM 0 HB2 LYS A 27 54.457 7.090 -3.557 1.00 0.00 H new ATOM 0 HB3 LYS A 27 55.903 6.882 -2.589 1.00 0.00 H new ATOM 0 HG2 LYS A 27 56.822 5.288 -4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 27 55.322 5.247 -5.083 1.00 0.00 H new ATOM 0 HD2 LYS A 27 56.694 6.710 -6.330 1.00 0.00 H new ATOM 0 HD3 LYS A 27 55.639 7.786 -5.435 1.00 0.00 H new ATOM 0 HE2 LYS A 27 57.331 8.562 -4.079 1.00 0.00 H new ATOM 0 HE3 LYS A 27 58.177 7.027 -4.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 59.414 8.696 -5.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 58.932 7.450 -6.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 58.113 8.937 -6.347 1.00 0.00 H new ATOM 375 N CYS A 28 56.222 3.918 -1.382 1.00 0.00 N ATOM 376 CA CYS A 28 57.096 3.494 -0.301 1.00 0.00 C ATOM 377 C CYS A 28 58.366 4.344 -0.328 1.00 0.00 C ATOM 378 O CYS A 28 59.167 4.267 -1.260 1.00 0.00 O ATOM 379 CB CYS A 28 57.382 1.979 -0.401 1.00 0.00 C ATOM 380 SG CYS A 28 59.132 1.493 -0.593 1.00 0.00 S ATOM 0 H CYS A 28 56.350 3.399 -2.251 1.00 0.00 H new ATOM 0 HA CYS A 28 56.612 3.649 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 28 56.990 1.498 0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 28 56.822 1.581 -1.247 1.00 0.00 H new ATOM 385 N ARG A 29 58.508 5.189 0.686 1.00 0.00 N ATOM 386 CA ARG A 29 59.634 6.101 0.787 1.00 0.00 C ATOM 387 C ARG A 29 60.726 5.556 1.693 1.00 0.00 C ATOM 388 O ARG A 29 60.638 5.641 2.918 1.00 0.00 O ATOM 389 CB ARG A 29 59.142 7.445 1.315 1.00 0.00 C ATOM 390 CG ARG A 29 60.046 8.610 0.967 1.00 0.00 C ATOM 391 CD ARG A 29 59.366 9.951 1.191 1.00 0.00 C ATOM 392 NE ARG A 29 59.708 10.530 2.489 1.00 0.00 N ATOM 393 CZ ARG A 29 60.929 10.949 2.815 1.00 0.00 C ATOM 394 NH1 ARG A 29 61.926 10.852 1.945 1.00 0.00 N ATOM 395 NH2 ARG A 29 61.152 11.468 4.016 1.00 0.00 N ATOM 0 H ARG A 29 57.846 5.259 1.459 1.00 0.00 H new ATOM 0 HA ARG A 29 60.066 6.221 -0.207 1.00 0.00 H new ATOM 0 HB2 ARG A 29 58.146 7.639 0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 29 59.045 7.385 2.399 1.00 0.00 H new ATOM 0 HG2 ARG A 29 60.952 8.558 1.571 1.00 0.00 H new ATOM 0 HG3 ARG A 29 60.354 8.530 -0.076 1.00 0.00 H new ATOM 0 HD2 ARG A 29 59.656 10.641 0.399 1.00 0.00 H new ATOM 0 HD3 ARG A 29 58.285 9.825 1.124 1.00 0.00 H new ATOM 0 HE ARG A 29 58.968 10.618 3.186 1.00 0.00 H new ATOM 0 HH11 ARG A 29 61.759 10.455 1.020 1.00 0.00 H new ATOM 0 HH12 ARG A 29 62.859 11.175 2.201 1.00 0.00 H new ATOM 0 HH21 ARG A 29 60.388 11.545 4.688 1.00 0.00 H new ATOM 0 HH22 ARG A 29 62.087 11.789 4.267 1.00 0.00 H new ATOM 409 N CYS A 30 61.759 5.008 1.077 1.00 0.00 N ATOM 410 CA CYS A 30 62.890 4.458 1.817 1.00 0.00 C ATOM 411 C CYS A 30 64.019 5.473 1.925 1.00 0.00 C ATOM 412 O CYS A 30 64.044 6.473 1.207 1.00 0.00 O ATOM 413 CB CYS A 30 63.411 3.177 1.161 1.00 0.00 C ATOM 414 SG CYS A 30 63.486 3.229 -0.656 1.00 0.00 S ATOM 0 H CYS A 30 61.841 4.930 0.063 1.00 0.00 H new ATOM 0 HA CYS A 30 62.534 4.218 2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 30 64.409 2.968 1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 30 62.773 2.346 1.461 1.00 0.00 H new ATOM 419 N HIS A 31 64.957 5.203 2.825 1.00 0.00 N ATOM 420 CA HIS A 31 66.098 6.087 3.030 1.00 0.00 C ATOM 421 C HIS A 31 67.081 5.968 1.870 1.00 0.00 C ATOM 422 O HIS A 31 67.078 4.976 1.141 1.00 0.00 O ATOM 423 CB HIS A 31 66.800 5.755 4.350 1.00 0.00 C ATOM 424 CG HIS A 31 65.858 5.380 5.455 1.00 0.00 C ATOM 425 ND1 HIS A 31 64.663 6.033 5.677 1.00 0.00 N ATOM 426 CD2 HIS A 31 65.935 4.412 6.398 1.00 0.00 C ATOM 427 CE1 HIS A 31 64.048 5.482 6.707 1.00 0.00 C ATOM 428 NE2 HIS A 31 64.797 4.496 7.163 1.00 0.00 N ATOM 0 H HIS A 31 64.950 4.378 3.425 1.00 0.00 H new ATOM 0 HA HIS A 31 65.733 7.113 3.075 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.497 4.934 4.184 1.00 0.00 H new ATOM 0 HB3 HIS A 31 67.390 6.616 4.664 1.00 0.00 H new ATOM 0 HD2 HIS A 31 66.741 3.705 6.525 1.00 0.00 H new ATOM 0 HE1 HIS A 31 63.093 5.787 7.109 1.00 0.00 H new ATOM 0 HE2 HIS A 31 64.568 3.894 7.954 1.00 0.00 H new ATOM 437 N PRO A 32 67.936 6.984 1.681 1.00 0.00 N ATOM 438 CA PRO A 32 68.925 6.993 0.600 1.00 0.00 C ATOM 439 C PRO A 32 69.923 5.862 0.718 1.00 0.00 C ATOM 440 O PRO A 32 70.750 5.826 1.629 1.00 0.00 O ATOM 441 CB PRO A 32 69.627 8.347 0.747 1.00 0.00 C ATOM 442 CG PRO A 32 68.720 9.169 1.601 1.00 0.00 C ATOM 443 CD PRO A 32 68.007 8.203 2.501 1.00 0.00 C ATOM 0 HA PRO A 32 68.453 6.854 -0.373 1.00 0.00 H new ATOM 0 HB2 PRO A 32 70.607 8.234 1.210 1.00 0.00 H new ATOM 0 HB3 PRO A 32 69.785 8.816 -0.224 1.00 0.00 H new ATOM 0 HG2 PRO A 32 69.286 9.898 2.182 1.00 0.00 H new ATOM 0 HG3 PRO A 32 68.011 9.729 0.991 1.00 0.00 H new ATOM 0 HD2 PRO A 32 68.554 8.035 3.428 1.00 0.00 H new ATOM 0 HD3 PRO A 32 67.016 8.563 2.777 1.00 0.00 H new ATOM 451 N GLY A 33 69.839 4.950 -0.231 1.00 0.00 N ATOM 452 CA GLY A 33 70.734 3.822 -0.262 1.00 0.00 C ATOM 453 C GLY A 33 70.019 2.492 -0.111 1.00 0.00 C ATOM 454 O GLY A 33 70.626 1.498 0.289 1.00 0.00 O ATOM 0 H GLY A 33 69.157 4.973 -0.989 1.00 0.00 H new ATOM 0 HA2 GLY A 33 71.284 3.828 -1.203 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.468 3.926 0.537 1.00 0.00 H new ATOM 458 N PHE A 34 68.727 2.468 -0.432 1.00 0.00 N ATOM 459 CA PHE A 34 67.939 1.245 -0.328 1.00 0.00 C ATOM 460 C PHE A 34 67.255 0.926 -1.653 1.00 0.00 C ATOM 461 O PHE A 34 66.911 1.829 -2.415 1.00 0.00 O ATOM 462 CB PHE A 34 66.900 1.381 0.783 1.00 0.00 C ATOM 463 CG PHE A 34 67.491 1.309 2.161 1.00 0.00 C ATOM 464 CD1 PHE A 34 68.176 0.177 2.575 1.00 0.00 C ATOM 465 CD2 PHE A 34 67.367 2.372 3.040 1.00 0.00 C ATOM 466 CE1 PHE A 34 68.725 0.108 3.841 1.00 0.00 C ATOM 467 CE2 PHE A 34 67.914 2.309 4.307 1.00 0.00 C ATOM 468 CZ PHE A 34 68.594 1.175 4.709 1.00 0.00 C ATOM 0 H PHE A 34 68.206 3.279 -0.765 1.00 0.00 H new ATOM 0 HA PHE A 34 68.612 0.423 -0.085 1.00 0.00 H new ATOM 0 HB2 PHE A 34 66.378 2.331 0.668 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.155 0.593 0.673 1.00 0.00 H new ATOM 0 HD1 PHE A 34 68.282 -0.660 1.901 1.00 0.00 H new ATOM 0 HD2 PHE A 34 66.836 3.261 2.731 1.00 0.00 H new ATOM 0 HE1 PHE A 34 69.256 -0.779 4.152 1.00 0.00 H new ATOM 0 HE2 PHE A 34 67.810 3.145 4.983 1.00 0.00 H new ATOM 0 HZ PHE A 34 69.022 1.123 5.699 1.00 0.00 H new ATOM 478 N GLU A 35 67.063 -0.362 -1.930 1.00 0.00 N ATOM 479 CA GLU A 35 66.423 -0.781 -3.173 1.00 0.00 C ATOM 480 C GLU A 35 65.771 -2.163 -3.045 1.00 0.00 C ATOM 481 O GLU A 35 64.642 -2.276 -2.580 1.00 0.00 O ATOM 482 CB GLU A 35 67.442 -0.779 -4.316 1.00 0.00 C ATOM 483 CG GLU A 35 67.536 0.546 -5.048 1.00 0.00 C ATOM 484 CD GLU A 35 67.413 0.394 -6.552 1.00 0.00 C ATOM 485 OE1 GLU A 35 68.186 -0.397 -7.134 1.00 0.00 O ATOM 486 OE2 GLU A 35 66.546 1.066 -7.148 1.00 0.00 O ATOM 0 H GLU A 35 67.339 -1.128 -1.315 1.00 0.00 H new ATOM 0 HA GLU A 35 65.631 -0.066 -3.393 1.00 0.00 H new ATOM 0 HB2 GLU A 35 68.424 -1.033 -3.916 1.00 0.00 H new ATOM 0 HB3 GLU A 35 67.176 -1.560 -5.029 1.00 0.00 H new ATOM 0 HG2 GLU A 35 66.751 1.211 -4.689 1.00 0.00 H new ATOM 0 HG3 GLU A 35 68.489 1.020 -4.812 1.00 0.00 H new ATOM 493 N GLY A 36 66.474 -3.213 -3.470 1.00 0.00 N ATOM 494 CA GLY A 36 65.910 -4.550 -3.391 1.00 0.00 C ATOM 495 C GLY A 36 64.733 -4.722 -4.327 1.00 0.00 C ATOM 496 O GLY A 36 64.696 -4.131 -5.406 1.00 0.00 O ATOM 0 H GLY A 36 67.414 -3.162 -3.863 1.00 0.00 H new ATOM 0 HA2 GLY A 36 66.679 -5.283 -3.636 1.00 0.00 H new ATOM 0 HA3 GLY A 36 65.592 -4.750 -2.368 1.00 0.00 H new ATOM 500 N SER A 37 63.743 -5.493 -3.892 1.00 0.00 N ATOM 501 CA SER A 37 62.535 -5.693 -4.676 1.00 0.00 C ATOM 502 C SER A 37 61.533 -4.620 -4.276 1.00 0.00 C ATOM 503 O SER A 37 60.438 -4.517 -4.828 1.00 0.00 O ATOM 504 CB SER A 37 61.952 -7.086 -4.430 1.00 0.00 C ATOM 505 OG SER A 37 60.735 -7.262 -5.133 1.00 0.00 O ATOM 0 H SER A 37 63.755 -5.989 -3.001 1.00 0.00 H new ATOM 0 HA SER A 37 62.765 -5.618 -5.739 1.00 0.00 H new ATOM 0 HB2 SER A 37 62.669 -7.844 -4.744 1.00 0.00 H new ATOM 0 HB3 SER A 37 61.783 -7.229 -3.363 1.00 0.00 H new ATOM 0 HG SER A 37 60.309 -6.390 -5.273 1.00 0.00 H new ATOM 511 N ALA A 38 61.952 -3.824 -3.297 1.00 0.00 N ATOM 512 CA ALA A 38 61.165 -2.738 -2.763 1.00 0.00 C ATOM 513 C ALA A 38 62.088 -1.632 -2.301 1.00 0.00 C ATOM 514 O ALA A 38 62.308 -0.650 -3.011 1.00 0.00 O ATOM 515 CB ALA A 38 60.341 -3.225 -1.599 1.00 0.00 C ATOM 0 H ALA A 38 62.864 -3.924 -2.851 1.00 0.00 H new ATOM 0 HA ALA A 38 60.498 -2.361 -3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 38 59.750 -2.400 -1.201 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.675 -4.021 -1.932 1.00 0.00 H new ATOM 0 HB3 ALA A 38 61.001 -3.607 -0.820 1.00 0.00 H new ATOM 521 N CYS A 39 62.656 -1.815 -1.111 1.00 0.00 N ATOM 522 CA CYS A 39 63.582 -0.852 -0.569 1.00 0.00 C ATOM 523 C CYS A 39 64.506 -1.483 0.473 1.00 0.00 C ATOM 524 O CYS A 39 64.791 -0.877 1.506 1.00 0.00 O ATOM 525 CB CYS A 39 62.842 0.339 0.023 1.00 0.00 C ATOM 526 SG CYS A 39 62.394 1.611 -1.206 1.00 0.00 S ATOM 0 H CYS A 39 62.485 -2.623 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 39 64.203 -0.499 -1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 39 61.935 -0.015 0.513 1.00 0.00 H new ATOM 0 HB3 CYS A 39 63.463 0.795 0.794 1.00 0.00 H new ATOM 531 N GLN A 40 64.949 -2.710 0.218 1.00 0.00 N ATOM 532 CA GLN A 40 65.817 -3.416 1.162 1.00 0.00 C ATOM 533 C GLN A 40 67.268 -3.486 0.686 1.00 0.00 C ATOM 534 O GLN A 40 68.195 -3.490 1.498 1.00 0.00 O ATOM 535 CB GLN A 40 65.300 -4.839 1.383 1.00 0.00 C ATOM 536 CG GLN A 40 65.376 -5.706 0.133 1.00 0.00 C ATOM 537 CD GLN A 40 64.052 -5.786 -0.592 1.00 0.00 C ATOM 538 OE1 GLN A 40 63.302 -4.811 -0.645 1.00 0.00 O ATOM 539 NE2 GLN A 40 63.752 -6.949 -1.155 1.00 0.00 N ATOM 0 H GLN A 40 64.725 -3.235 -0.627 1.00 0.00 H new ATOM 0 HA GLN A 40 65.796 -2.850 2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 40 65.878 -5.309 2.179 1.00 0.00 H new ATOM 0 HB3 GLN A 40 64.266 -4.794 1.724 1.00 0.00 H new ATOM 0 HG2 GLN A 40 66.132 -5.303 -0.540 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.698 -6.710 0.409 1.00 0.00 H new ATOM 0 HE21 GLN A 40 64.403 -7.732 -1.087 1.00 0.00 H new ATOM 0 HE22 GLN A 40 62.871 -7.061 -1.656 1.00 0.00 H new ATOM 548 N ALA A 41 67.459 -3.580 -0.622 1.00 0.00 N ATOM 549 CA ALA A 41 68.796 -3.696 -1.194 1.00 0.00 C ATOM 550 C ALA A 41 69.313 -2.362 -1.720 1.00 0.00 C ATOM 551 O ALA A 41 69.803 -2.327 -2.869 1.00 0.00 O ATOM 552 CB ALA A 41 68.783 -4.741 -2.297 1.00 0.00 C ATOM 553 OXT ALA A 41 69.233 -1.365 -0.977 1.00 0.00 O ATOM 0 H ALA A 41 66.705 -3.578 -1.309 1.00 0.00 H new ATOM 0 HA ALA A 41 69.479 -4.007 -0.403 1.00 0.00 H new ATOM 0 HB1 ALA A 41 69.781 -4.830 -2.726 1.00 0.00 H new ATOM 0 HB2 ALA A 41 68.479 -5.703 -1.884 1.00 0.00 H new ATOM 0 HB3 ALA A 41 68.079 -4.441 -3.074 1.00 0.00 H new TER 559 ALA A 41