USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 269 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 7 LYS NZ :NH3+ 145:sc= 0.961 (180deg=0.167) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -2.02 X(o=-2,f=-2.3!) USER MOD Single : A 15 HIS : no HD1:sc= -0.688 K(o=-0.69,f=-1.5) USER MOD Single : A 26 LYS NZ :NH3+ -163:sc= -0.0208 (180deg=-0.215) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0867 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 -3.424 -4.630 -4.812 1.00 0.00 N ATOM 40 CA CYS A 4 -4.569 -5.504 -4.592 1.00 0.00 C ATOM 41 C CYS A 4 -5.733 -4.733 -3.977 1.00 0.00 C ATOM 42 O CYS A 4 -5.538 -3.691 -3.349 1.00 0.00 O ATOM 43 CB CYS A 4 -4.179 -6.671 -3.682 1.00 0.00 C ATOM 44 SG CYS A 4 -3.775 -6.179 -1.975 1.00 0.00 S ATOM 0 HA CYS A 4 -4.886 -5.895 -5.559 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.999 -7.389 -3.658 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.320 -7.184 -4.114 1.00 0.00 H new ATOM 49 N ILE A 5 -6.943 -5.250 -4.163 1.00 0.00 N ATOM 50 CA ILE A 5 -8.137 -4.611 -3.626 1.00 0.00 C ATOM 51 C ILE A 5 -8.370 -5.013 -2.173 1.00 0.00 C ATOM 52 O ILE A 5 -8.442 -6.194 -1.834 1.00 0.00 O ATOM 53 CB ILE A 5 -9.387 -4.968 -4.452 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.142 -4.685 -5.936 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.594 -4.189 -3.951 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.374 -4.860 -6.796 1.00 0.00 C ATOM 0 H ILE A 5 -7.122 -6.110 -4.682 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.970 -3.535 -3.681 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.591 -6.032 -4.333 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.773 -3.665 -6.047 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.358 -5.349 -6.300 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.469 -4.452 -4.545 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.778 -4.435 -2.905 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.401 -3.120 -4.043 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.126 -4.643 -7.835 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.731 -5.887 -6.715 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.153 -4.177 -6.459 1.00 0.00 H new ATOM 68 N PRO A 6 -8.493 -4.008 -1.293 1.00 0.00 N ATOM 69 CA PRO A 6 -8.722 -4.232 0.137 1.00 0.00 C ATOM 70 C PRO A 6 -10.116 -4.782 0.422 1.00 0.00 C ATOM 71 O PRO A 6 -10.845 -5.159 -0.496 1.00 0.00 O ATOM 72 CB PRO A 6 -8.564 -2.836 0.744 1.00 0.00 C ATOM 73 CG PRO A 6 -8.887 -1.900 -0.369 1.00 0.00 C ATOM 74 CD PRO A 6 -8.418 -2.576 -1.628 1.00 0.00 C ATOM 0 HA PRO A 6 -8.035 -4.971 0.549 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.237 -2.693 1.589 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.551 -2.677 1.113 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.957 -1.697 -0.410 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.386 -0.942 -0.231 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.054 -2.328 -2.478 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.403 -2.277 -1.891 1.00 0.00 H new ATOM 82 N LYS A 7 -10.481 -4.824 1.699 1.00 0.00 N ATOM 83 CA LYS A 7 -11.788 -5.326 2.105 1.00 0.00 C ATOM 84 C LYS A 7 -12.873 -4.283 1.856 1.00 0.00 C ATOM 85 O LYS A 7 -12.830 -3.185 2.411 1.00 0.00 O ATOM 86 CB LYS A 7 -11.770 -5.715 3.585 1.00 0.00 C ATOM 87 CG LYS A 7 -12.931 -6.605 3.994 1.00 0.00 C ATOM 88 CD LYS A 7 -12.916 -6.890 5.486 1.00 0.00 C ATOM 89 CE LYS A 7 -13.067 -5.614 6.299 1.00 0.00 C ATOM 90 NZ LYS A 7 -13.495 -5.894 7.698 1.00 0.00 N ATOM 0 H LYS A 7 -9.889 -4.516 2.471 1.00 0.00 H new ATOM 0 HA LYS A 7 -12.013 -6.208 1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.834 -6.228 3.806 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.787 -4.809 4.190 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.872 -6.125 3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.883 -7.544 3.443 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.724 -7.578 5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.982 -7.385 5.754 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.119 -5.076 6.310 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.797 -4.962 5.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.049 -5.209 8.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.529 -5.812 7.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.205 -6.857 7.963 1.00 0.00 H new ATOM 104 N TRP A 8 -13.843 -4.634 1.020 1.00 0.00 N ATOM 105 CA TRP A 8 -14.941 -3.728 0.699 1.00 0.00 C ATOM 106 C TRP A 8 -14.422 -2.462 0.027 1.00 0.00 C ATOM 107 O TRP A 8 -14.435 -1.382 0.619 1.00 0.00 O ATOM 108 CB TRP A 8 -15.717 -3.366 1.966 1.00 0.00 C ATOM 109 CG TRP A 8 -16.091 -4.558 2.795 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.413 -5.804 2.339 1.00 0.00 C ATOM 111 CD2 TRP A 8 -16.182 -4.614 4.223 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.699 -6.632 3.398 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.564 -5.926 4.564 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.977 -3.685 5.246 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.745 -6.329 5.885 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -16.157 -4.086 6.556 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.538 -5.398 6.866 1.00 0.00 C ATOM 0 H TRP A 8 -13.892 -5.539 0.552 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.609 -4.238 0.005 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -15.116 -2.687 2.570 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.623 -2.828 1.687 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.439 -6.096 1.300 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.968 -7.613 3.327 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.683 -2.671 5.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -17.038 -7.340 6.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -16.001 -3.376 7.355 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.671 -5.680 7.900 1.00 0.00 H new ATOM 128 N LYS A 9 -13.965 -2.600 -1.213 1.00 0.00 N ATOM 129 CA LYS A 9 -13.443 -1.466 -1.967 1.00 0.00 C ATOM 130 C LYS A 9 -14.149 -1.337 -3.313 1.00 0.00 C ATOM 131 O LYS A 9 -14.122 -0.278 -3.939 1.00 0.00 O ATOM 132 CB LYS A 9 -11.936 -1.622 -2.183 1.00 0.00 C ATOM 133 CG LYS A 9 -11.179 -0.305 -2.160 1.00 0.00 C ATOM 134 CD LYS A 9 -11.332 0.403 -0.824 1.00 0.00 C ATOM 135 CE LYS A 9 -10.152 1.319 -0.540 1.00 0.00 C ATOM 136 NZ LYS A 9 -10.204 2.561 -1.361 1.00 0.00 N ATOM 0 H LYS A 9 -13.945 -3.486 -1.717 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.630 -0.560 -1.390 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.533 -2.277 -1.411 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.764 -2.114 -3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.123 -0.488 -2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.545 0.340 -2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.254 0.985 -0.823 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.420 -0.336 -0.028 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.143 1.583 0.518 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.222 0.788 -0.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.383 3.159 -1.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.187 2.311 -2.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.079 3.081 -1.148 1.00 0.00 H new ATOM 150 N GLY A 10 -14.781 -2.421 -3.752 1.00 0.00 N ATOM 151 CA GLY A 10 -15.487 -2.407 -5.020 1.00 0.00 C ATOM 152 C GLY A 10 -14.790 -3.236 -6.080 1.00 0.00 C ATOM 153 O GLY A 10 -13.637 -2.976 -6.424 1.00 0.00 O ATOM 0 H GLY A 10 -14.817 -3.309 -3.252 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.498 -2.786 -4.873 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.579 -1.379 -5.370 1.00 0.00 H new ATOM 157 N CYS A 11 -15.491 -4.239 -6.599 1.00 0.00 N ATOM 158 CA CYS A 11 -14.933 -5.112 -7.625 1.00 0.00 C ATOM 159 C CYS A 11 -15.887 -5.238 -8.809 1.00 0.00 C ATOM 160 O CYS A 11 -16.012 -6.306 -9.409 1.00 0.00 O ATOM 161 CB CYS A 11 -14.639 -6.496 -7.043 1.00 0.00 C ATOM 162 SG CYS A 11 -16.103 -7.342 -6.364 1.00 0.00 S ATOM 0 H CYS A 11 -16.447 -4.467 -6.326 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.002 -4.668 -7.977 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.200 -7.120 -7.821 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.892 -6.396 -6.255 1.00 0.00 H new ATOM 167 N VAL A 12 -16.558 -4.140 -9.141 1.00 0.00 N ATOM 168 CA VAL A 12 -17.500 -4.126 -10.254 1.00 0.00 C ATOM 169 C VAL A 12 -16.797 -4.431 -11.572 1.00 0.00 C ATOM 170 O VAL A 12 -17.436 -4.802 -12.556 1.00 0.00 O ATOM 171 CB VAL A 12 -18.215 -2.766 -10.368 1.00 0.00 C ATOM 172 CG1 VAL A 12 -19.104 -2.527 -9.158 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.200 -1.644 -10.525 1.00 0.00 C ATOM 0 H VAL A 12 -16.467 -3.248 -8.655 1.00 0.00 H new ATOM 0 HA VAL A 12 -18.240 -4.901 -10.052 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.848 -2.780 -11.255 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.601 -1.562 -9.256 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.853 -3.316 -9.096 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.496 -2.532 -8.253 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.721 -0.690 -10.604 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.540 -1.626 -9.657 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.610 -1.811 -11.426 1.00 0.00 H new ATOM 183 N ASN A 13 -15.478 -4.272 -11.583 1.00 0.00 N ATOM 184 CA ASN A 13 -14.687 -4.530 -12.782 1.00 0.00 C ATOM 185 C ASN A 13 -13.342 -5.153 -12.422 1.00 0.00 C ATOM 186 O ASN A 13 -12.432 -5.210 -13.249 1.00 0.00 O ATOM 187 CB ASN A 13 -14.469 -3.233 -13.563 1.00 0.00 C ATOM 188 CG ASN A 13 -13.531 -2.279 -12.849 1.00 0.00 C ATOM 189 OD1 ASN A 13 -12.448 -1.968 -13.344 1.00 0.00 O ATOM 190 ND2 ASN A 13 -13.945 -1.809 -11.678 1.00 0.00 N ATOM 0 H ASN A 13 -14.934 -3.966 -10.776 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.238 -5.234 -13.406 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.064 -3.468 -14.547 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -15.429 -2.743 -13.723 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -13.357 -1.163 -11.151 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -14.851 -2.094 -11.305 1.00 0.00 H new ATOM 197 N ARG A 14 -13.224 -5.619 -11.182 1.00 0.00 N ATOM 198 CA ARG A 14 -11.990 -6.237 -10.713 1.00 0.00 C ATOM 199 C ARG A 14 -12.287 -7.365 -9.729 1.00 0.00 C ATOM 200 O ARG A 14 -12.067 -7.227 -8.525 1.00 0.00 O ATOM 201 CB ARG A 14 -11.091 -5.191 -10.050 1.00 0.00 C ATOM 202 CG ARG A 14 -10.890 -3.940 -10.890 1.00 0.00 C ATOM 203 CD ARG A 14 -9.603 -3.221 -10.518 1.00 0.00 C ATOM 204 NE ARG A 14 -9.096 -2.404 -11.618 1.00 0.00 N ATOM 205 CZ ARG A 14 -9.603 -1.222 -11.950 1.00 0.00 C ATOM 206 NH1 ARG A 14 -10.625 -0.721 -11.270 1.00 0.00 N ATOM 207 NH2 ARG A 14 -9.086 -0.538 -12.963 1.00 0.00 N ATOM 0 H ARG A 14 -13.968 -5.580 -10.485 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.473 -6.657 -11.575 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.524 -4.908 -9.090 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.119 -5.639 -9.842 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.866 -4.209 -11.946 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.737 -3.268 -10.752 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.779 -2.589 -9.648 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.848 -3.953 -10.232 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.310 -2.761 -12.161 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.024 -1.243 -10.490 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.013 0.187 -11.527 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.299 -0.920 -13.487 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.476 0.370 -13.217 1.00 0.00 H new ATOM 221 N HIS A 15 -12.789 -8.480 -10.249 1.00 0.00 N ATOM 222 CA HIS A 15 -13.117 -9.632 -9.417 1.00 0.00 C ATOM 223 C HIS A 15 -11.851 -10.359 -8.973 1.00 0.00 C ATOM 224 O HIS A 15 -11.659 -10.624 -7.788 1.00 0.00 O ATOM 225 CB HIS A 15 -14.032 -10.593 -10.177 1.00 0.00 C ATOM 226 CG HIS A 15 -15.368 -10.007 -10.514 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.520 -8.767 -11.098 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.618 -10.499 -10.349 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.806 -8.521 -11.276 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.494 -9.557 -10.830 1.00 0.00 N ATOM 0 H HIS A 15 -12.978 -8.610 -11.243 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.638 -9.272 -8.530 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.537 -10.901 -11.098 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.179 -11.492 -9.578 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -16.878 -11.455 -9.919 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.224 -7.625 -11.712 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.510 -9.643 -10.841 1.00 0.00 H new ATOM 238 N GLY A 16 -10.991 -10.680 -9.935 1.00 0.00 N ATOM 239 CA GLY A 16 -9.755 -11.374 -9.623 1.00 0.00 C ATOM 240 C GLY A 16 -8.608 -10.422 -9.350 1.00 0.00 C ATOM 241 O GLY A 16 -7.546 -10.525 -9.964 1.00 0.00 O ATOM 0 H GLY A 16 -11.128 -10.472 -10.924 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.910 -12.011 -8.752 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.490 -12.028 -10.453 1.00 0.00 H new ATOM 245 N ASP A 17 -8.822 -9.491 -8.427 1.00 0.00 N ATOM 246 CA ASP A 17 -7.797 -8.515 -8.073 1.00 0.00 C ATOM 247 C ASP A 17 -7.819 -8.222 -6.576 1.00 0.00 C ATOM 248 O ASP A 17 -7.183 -7.277 -6.108 1.00 0.00 O ATOM 249 CB ASP A 17 -8.002 -7.220 -8.862 1.00 0.00 C ATOM 250 CG ASP A 17 -7.470 -7.315 -10.278 1.00 0.00 C ATOM 251 OD1 ASP A 17 -6.236 -7.242 -10.454 1.00 0.00 O ATOM 252 OD2 ASP A 17 -8.288 -7.461 -11.211 1.00 0.00 O ATOM 0 H ASP A 17 -9.696 -9.391 -7.910 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.825 -8.937 -8.328 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.065 -6.980 -8.892 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.505 -6.400 -8.344 1.00 0.00 H new ATOM 257 N CYS A 18 -8.555 -9.038 -5.830 1.00 0.00 N ATOM 258 CA CYS A 18 -8.661 -8.867 -4.386 1.00 0.00 C ATOM 259 C CYS A 18 -7.421 -9.409 -3.681 1.00 0.00 C ATOM 260 O CYS A 18 -6.863 -10.431 -4.081 1.00 0.00 O ATOM 261 CB CYS A 18 -9.911 -9.575 -3.858 1.00 0.00 C ATOM 262 SG CYS A 18 -11.414 -9.259 -4.839 1.00 0.00 S ATOM 0 H CYS A 18 -9.087 -9.825 -6.202 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.739 -7.800 -4.177 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.725 -10.649 -3.834 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.088 -9.259 -2.830 1.00 0.00 H new ATOM 267 N CYS A 19 -6.996 -8.718 -2.629 1.00 0.00 N ATOM 268 CA CYS A 19 -5.823 -9.129 -1.867 1.00 0.00 C ATOM 269 C CYS A 19 -5.927 -10.594 -1.455 1.00 0.00 C ATOM 270 O CYS A 19 -7.005 -11.185 -1.496 1.00 0.00 O ATOM 271 CB CYS A 19 -5.661 -8.249 -0.626 1.00 0.00 C ATOM 272 SG CYS A 19 -5.482 -6.473 -0.991 1.00 0.00 S ATOM 0 H CYS A 19 -7.447 -7.870 -2.284 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.947 -9.011 -2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.526 -8.390 0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.787 -8.584 -0.068 1.00 0.00 H new ATOM 277 N GLU A 20 -4.798 -11.173 -1.059 1.00 0.00 N ATOM 278 CA GLU A 20 -4.762 -12.570 -0.640 1.00 0.00 C ATOM 279 C GLU A 20 -5.741 -12.820 0.504 1.00 0.00 C ATOM 280 O GLU A 20 -5.679 -12.163 1.543 1.00 0.00 O ATOM 281 CB GLU A 20 -3.347 -12.961 -0.210 1.00 0.00 C ATOM 282 CG GLU A 20 -3.227 -14.404 0.249 1.00 0.00 C ATOM 283 CD GLU A 20 -3.250 -15.387 -0.905 1.00 0.00 C ATOM 284 OE1 GLU A 20 -3.354 -14.938 -2.065 1.00 0.00 O ATOM 285 OE2 GLU A 20 -3.164 -16.606 -0.647 1.00 0.00 O ATOM 0 H GLU A 20 -3.897 -10.697 -1.019 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.058 -13.185 -1.490 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.664 -12.796 -1.044 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.027 -12.304 0.599 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.300 -14.528 0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.044 -14.633 0.933 1.00 0.00 H new ATOM 292 N GLY A 21 -6.644 -13.775 0.304 1.00 0.00 N ATOM 293 CA GLY A 21 -7.623 -14.095 1.327 1.00 0.00 C ATOM 294 C GLY A 21 -8.946 -13.389 1.103 1.00 0.00 C ATOM 295 O GLY A 21 -9.847 -13.463 1.940 1.00 0.00 O ATOM 0 H GLY A 21 -6.715 -14.332 -0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.788 -15.172 1.344 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.227 -13.818 2.304 1.00 0.00 H new ATOM 299 N LEU A 22 -9.065 -12.702 -0.027 1.00 0.00 N ATOM 300 CA LEU A 22 -10.288 -11.978 -0.358 1.00 0.00 C ATOM 301 C LEU A 22 -10.958 -12.577 -1.591 1.00 0.00 C ATOM 302 O LEU A 22 -10.335 -13.319 -2.349 1.00 0.00 O ATOM 303 CB LEU A 22 -9.979 -10.500 -0.599 1.00 0.00 C ATOM 304 CG LEU A 22 -9.320 -9.754 0.562 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.197 -8.272 0.243 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.110 -9.961 1.846 1.00 0.00 C ATOM 0 H LEU A 22 -8.330 -12.631 -0.730 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.974 -12.067 0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.328 -10.423 -1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.910 -9.991 -0.850 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.318 -10.158 0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.726 -7.757 1.080 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.588 -8.142 -0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.189 -7.853 0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.626 -9.423 2.661 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.124 -9.584 1.714 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.146 -11.024 2.084 1.00 0.00 H new ATOM 318 N GLU A 23 -12.231 -12.247 -1.784 1.00 0.00 N ATOM 319 CA GLU A 23 -12.985 -12.751 -2.926 1.00 0.00 C ATOM 320 C GLU A 23 -14.112 -11.792 -3.301 1.00 0.00 C ATOM 321 O GLU A 23 -14.870 -11.341 -2.442 1.00 0.00 O ATOM 322 CB GLU A 23 -13.561 -14.134 -2.614 1.00 0.00 C ATOM 323 CG GLU A 23 -14.246 -14.218 -1.261 1.00 0.00 C ATOM 324 CD GLU A 23 -14.862 -15.579 -1.002 1.00 0.00 C ATOM 325 OE1 GLU A 23 -14.488 -16.543 -1.701 1.00 0.00 O ATOM 326 OE2 GLU A 23 -15.720 -15.679 -0.099 1.00 0.00 O ATOM 0 H GLU A 23 -12.761 -11.634 -1.165 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.303 -12.831 -3.772 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.276 -14.404 -3.391 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.757 -14.870 -2.651 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.522 -13.996 -0.477 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -15.022 -13.455 -1.203 1.00 0.00 H new ATOM 333 N CYS A 24 -14.215 -11.485 -4.589 1.00 0.00 N ATOM 334 CA CYS A 24 -15.247 -10.579 -5.080 1.00 0.00 C ATOM 335 C CYS A 24 -16.633 -11.195 -4.917 1.00 0.00 C ATOM 336 O CYS A 24 -16.861 -12.345 -5.292 1.00 0.00 O ATOM 337 CB CYS A 24 -14.998 -10.238 -6.551 1.00 0.00 C ATOM 338 SG CYS A 24 -16.237 -9.115 -7.273 1.00 0.00 S ATOM 0 H CYS A 24 -13.596 -11.850 -5.313 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.203 -9.664 -4.489 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -14.012 -9.783 -6.646 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -14.980 -11.162 -7.129 1.00 0.00 H new ATOM 343 N TRP A 25 -17.555 -10.422 -4.355 1.00 0.00 N ATOM 344 CA TRP A 25 -18.920 -10.891 -4.142 1.00 0.00 C ATOM 345 C TRP A 25 -19.932 -9.833 -4.568 1.00 0.00 C ATOM 346 O TRP A 25 -19.743 -8.642 -4.318 1.00 0.00 O ATOM 347 CB TRP A 25 -19.132 -11.254 -2.672 1.00 0.00 C ATOM 348 CG TRP A 25 -20.504 -11.784 -2.383 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.562 -11.086 -1.873 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.966 -13.124 -2.586 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.653 -11.912 -1.747 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.314 -13.167 -2.178 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.373 -14.291 -3.075 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -23.074 -14.331 -2.244 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.129 -15.446 -3.139 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.468 -15.459 -2.726 1.00 0.00 C ATOM 0 H TRP A 25 -17.383 -9.468 -4.038 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.072 -11.780 -4.754 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.393 -12.000 -2.379 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -18.955 -10.371 -2.058 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.544 -10.039 -1.608 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.568 -11.635 -1.390 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.342 -14.290 -3.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -24.106 -14.343 -1.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.680 -16.354 -3.514 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -23.033 -16.377 -2.789 1.00 0.00 H new ATOM 367 N LYS A 26 -21.006 -10.274 -5.213 1.00 0.00 N ATOM 368 CA LYS A 26 -22.050 -9.365 -5.673 1.00 0.00 C ATOM 369 C LYS A 26 -23.186 -9.283 -4.658 1.00 0.00 C ATOM 370 O LYS A 26 -23.564 -10.286 -4.053 1.00 0.00 O ATOM 371 CB LYS A 26 -22.594 -9.825 -7.027 1.00 0.00 C ATOM 372 CG LYS A 26 -23.849 -9.086 -7.461 1.00 0.00 C ATOM 373 CD LYS A 26 -24.004 -9.091 -8.972 1.00 0.00 C ATOM 374 CE LYS A 26 -25.378 -8.591 -9.393 1.00 0.00 C ATOM 375 NZ LYS A 26 -26.454 -9.552 -9.026 1.00 0.00 N ATOM 0 H LYS A 26 -21.177 -11.256 -5.429 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.612 -8.373 -5.782 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -21.822 -9.689 -7.784 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -22.809 -10.892 -6.979 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -24.722 -9.550 -7.003 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -23.809 -8.058 -7.102 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -23.234 -8.463 -9.420 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -23.851 -10.101 -9.351 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -25.574 -7.628 -8.921 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -25.390 -8.426 -10.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -27.315 -9.332 -9.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -26.145 -10.520 -9.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -26.655 -9.476 -8.008 1.00 0.00 H new ATOM 389 N ARG A 27 -23.726 -8.082 -4.477 1.00 0.00 N ATOM 390 CA ARG A 27 -24.818 -7.869 -3.536 1.00 0.00 C ATOM 391 C ARG A 27 -25.867 -6.929 -4.123 1.00 0.00 C ATOM 392 O ARG A 27 -25.549 -6.057 -4.932 1.00 0.00 O ATOM 393 CB ARG A 27 -24.283 -7.298 -2.222 1.00 0.00 C ATOM 394 CG ARG A 27 -25.167 -7.598 -1.022 1.00 0.00 C ATOM 395 CD ARG A 27 -24.865 -8.968 -0.436 1.00 0.00 C ATOM 396 NE ARG A 27 -25.710 -9.268 0.717 1.00 0.00 N ATOM 397 CZ ARG A 27 -27.003 -9.557 0.624 1.00 0.00 C ATOM 398 NH1 ARG A 27 -27.596 -9.585 -0.561 1.00 0.00 N ATOM 399 NH2 ARG A 27 -27.705 -9.820 1.719 1.00 0.00 N ATOM 0 H ARG A 27 -23.424 -7.242 -4.970 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.289 -8.833 -3.340 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.287 -7.702 -2.039 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -24.175 -6.218 -2.322 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -25.018 -6.834 -0.259 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -26.215 -7.551 -1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -25.012 -9.730 -1.201 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -23.817 -9.012 -0.139 1.00 0.00 H new ATOM 0 HE ARG A 27 -25.284 -9.255 1.644 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -27.059 -9.384 -1.405 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -28.589 -9.807 -0.629 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -27.252 -9.800 2.632 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -28.698 -10.042 1.647 1.00 0.00 H new ATOM 413 N ARG A 28 -27.116 -7.112 -3.709 1.00 0.00 N ATOM 414 CA ARG A 28 -28.212 -6.281 -4.195 1.00 0.00 C ATOM 415 C ARG A 28 -28.312 -4.989 -3.390 1.00 0.00 C ATOM 416 O ARG A 28 -28.838 -3.985 -3.872 1.00 0.00 O ATOM 417 CB ARG A 28 -29.534 -7.047 -4.118 1.00 0.00 C ATOM 418 CG ARG A 28 -30.661 -6.396 -4.903 1.00 0.00 C ATOM 419 CD ARG A 28 -30.485 -6.597 -6.400 1.00 0.00 C ATOM 420 NE ARG A 28 -31.180 -5.573 -7.175 1.00 0.00 N ATOM 421 CZ ARG A 28 -32.495 -5.561 -7.365 1.00 0.00 C ATOM 422 NH1 ARG A 28 -33.253 -6.513 -6.839 1.00 0.00 N ATOM 423 NH2 ARG A 28 -33.054 -4.595 -8.083 1.00 0.00 N ATOM 0 H ARG A 28 -27.395 -7.828 -3.038 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.008 -6.026 -5.235 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.380 -8.059 -4.491 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.833 -7.135 -3.074 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.616 -6.817 -4.588 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.693 -5.330 -4.679 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.423 -6.579 -6.646 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -30.861 -7.581 -6.680 1.00 0.00 H new ATOM 0 HE ARG A 28 -30.626 -4.826 -7.593 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -32.827 -7.257 -6.287 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -34.262 -6.501 -6.987 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -32.474 -3.861 -8.490 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -34.064 -4.587 -8.228 1.00 0.00 H new ATOM 437 N ARG A 29 -27.805 -5.022 -2.162 1.00 0.00 N ATOM 438 CA ARG A 29 -27.839 -3.854 -1.290 1.00 0.00 C ATOM 439 C ARG A 29 -26.746 -2.859 -1.670 1.00 0.00 C ATOM 440 O ARG A 29 -26.909 -1.650 -1.505 1.00 0.00 O ATOM 441 CB ARG A 29 -27.673 -4.277 0.171 1.00 0.00 C ATOM 442 CG ARG A 29 -28.978 -4.671 0.843 1.00 0.00 C ATOM 443 CD ARG A 29 -29.775 -3.450 1.272 1.00 0.00 C ATOM 444 NE ARG A 29 -30.643 -2.960 0.205 1.00 0.00 N ATOM 445 CZ ARG A 29 -31.774 -3.556 -0.154 1.00 0.00 C ATOM 446 NH1 ARG A 29 -32.172 -4.659 0.465 1.00 0.00 N ATOM 447 NH2 ARG A 29 -32.511 -3.050 -1.135 1.00 0.00 N ATOM 0 H ARG A 29 -27.366 -5.845 -1.749 1.00 0.00 H new ATOM 0 HA ARG A 29 -28.807 -3.368 -1.413 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -26.980 -5.117 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -27.220 -3.457 0.729 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -29.574 -5.273 0.157 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -28.767 -5.293 1.713 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -30.379 -3.700 2.144 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -29.090 -2.658 1.574 1.00 0.00 H new ATOM 0 HE ARG A 29 -30.365 -2.114 -0.292 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -31.609 -5.052 1.219 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -33.041 -5.114 0.187 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -32.209 -2.202 -1.615 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -33.379 -3.509 -1.409 1.00 0.00 H new ATOM 461 N SER A 30 -25.633 -3.377 -2.179 1.00 0.00 N ATOM 462 CA SER A 30 -24.512 -2.535 -2.578 1.00 0.00 C ATOM 463 C SER A 30 -23.764 -3.149 -3.758 1.00 0.00 C ATOM 464 O SER A 30 -23.823 -4.358 -3.984 1.00 0.00 O ATOM 465 CB SER A 30 -23.554 -2.333 -1.403 1.00 0.00 C ATOM 466 OG SER A 30 -22.287 -1.882 -1.849 1.00 0.00 O ATOM 0 H SER A 30 -25.484 -4.375 -2.325 1.00 0.00 H new ATOM 0 HA SER A 30 -24.909 -1.567 -2.885 1.00 0.00 H new ATOM 0 HB2 SER A 30 -23.976 -1.609 -0.706 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.439 -3.270 -0.859 1.00 0.00 H new ATOM 0 HG SER A 30 -21.694 -1.759 -1.079 1.00 0.00 H new ATOM 472 N PHE A 31 -23.061 -2.307 -4.508 1.00 0.00 N ATOM 473 CA PHE A 31 -22.301 -2.766 -5.665 1.00 0.00 C ATOM 474 C PHE A 31 -21.322 -3.867 -5.272 1.00 0.00 C ATOM 475 O PHE A 31 -20.990 -4.026 -4.097 1.00 0.00 O ATOM 476 CB PHE A 31 -21.544 -1.598 -6.301 1.00 0.00 C ATOM 477 CG PHE A 31 -20.796 -0.756 -5.306 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.585 -1.186 -4.788 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.304 0.463 -4.890 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.894 -0.414 -3.873 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.617 1.240 -3.975 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.411 0.800 -3.466 1.00 0.00 C ATOM 0 H PHE A 31 -23.002 -1.303 -4.335 1.00 0.00 H new ATOM 0 HA PHE A 31 -23.005 -3.173 -6.391 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.840 -1.989 -7.036 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.251 -0.967 -6.840 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.176 -2.135 -5.103 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.247 0.811 -5.284 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.951 -0.760 -3.477 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -21.023 2.190 -3.659 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.873 1.404 -2.751 1.00 0.00 H new ATOM 492 N GLU A 32 -20.863 -4.625 -6.263 1.00 0.00 N ATOM 493 CA GLU A 32 -19.923 -5.713 -6.020 1.00 0.00 C ATOM 494 C GLU A 32 -18.662 -5.199 -5.330 1.00 0.00 C ATOM 495 O GLU A 32 -18.093 -4.183 -5.731 1.00 0.00 O ATOM 496 CB GLU A 32 -19.553 -6.401 -7.335 1.00 0.00 C ATOM 497 CG GLU A 32 -20.757 -6.870 -8.136 1.00 0.00 C ATOM 498 CD GLU A 32 -21.196 -5.858 -9.176 1.00 0.00 C ATOM 499 OE1 GLU A 32 -20.423 -5.611 -10.125 1.00 0.00 O ATOM 500 OE2 GLU A 32 -22.311 -5.314 -9.042 1.00 0.00 O ATOM 0 H GLU A 32 -21.127 -4.506 -7.241 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.407 -6.436 -5.364 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.968 -5.712 -7.944 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.914 -7.258 -7.120 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -20.516 -7.811 -8.630 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -21.585 -7.070 -7.456 1.00 0.00 H new ATOM 507 N VAL A 33 -18.233 -5.907 -4.291 1.00 0.00 N ATOM 508 CA VAL A 33 -17.040 -5.523 -3.545 1.00 0.00 C ATOM 509 C VAL A 33 -16.258 -6.750 -3.090 1.00 0.00 C ATOM 510 O VAL A 33 -16.830 -7.820 -2.875 1.00 0.00 O ATOM 511 CB VAL A 33 -17.398 -4.670 -2.314 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.923 -3.308 -2.743 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.413 -5.393 -1.442 1.00 0.00 C ATOM 0 H VAL A 33 -18.693 -6.749 -3.946 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.421 -4.931 -4.220 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.494 -4.515 -1.725 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.171 -2.719 -1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.159 -2.790 -3.322 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.816 -3.438 -3.355 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.654 -4.776 -0.577 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.319 -5.581 -2.018 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -17.994 -6.341 -1.106 1.00 0.00 H new ATOM 523 N CYS A 34 -14.947 -6.589 -2.943 1.00 0.00 N ATOM 524 CA CYS A 34 -14.085 -7.683 -2.513 1.00 0.00 C ATOM 525 C CYS A 34 -14.332 -8.026 -1.047 1.00 0.00 C ATOM 526 O CYS A 34 -13.867 -7.326 -0.147 1.00 0.00 O ATOM 527 CB CYS A 34 -12.615 -7.314 -2.721 1.00 0.00 C ATOM 528 SG CYS A 34 -12.062 -7.412 -4.454 1.00 0.00 S ATOM 0 H CYS A 34 -14.458 -5.710 -3.116 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.322 -8.558 -3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.451 -6.301 -2.355 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.996 -7.976 -2.115 1.00 0.00 H new ATOM 533 N VAL A 35 -15.068 -9.108 -0.813 1.00 0.00 N ATOM 534 CA VAL A 35 -15.376 -9.546 0.543 1.00 0.00 C ATOM 535 C VAL A 35 -14.332 -10.532 1.053 1.00 0.00 C ATOM 536 O VAL A 35 -13.717 -11.275 0.288 1.00 0.00 O ATOM 537 CB VAL A 35 -16.767 -10.203 0.618 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.851 -9.203 0.244 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.827 -11.428 -0.282 1.00 0.00 C ATOM 0 H VAL A 35 -15.462 -9.698 -1.546 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.368 -8.656 1.172 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.942 -10.526 1.644 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.827 -9.685 0.303 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.821 -8.359 0.933 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.683 -8.847 -0.772 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.817 -11.879 -0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.631 -11.132 -1.313 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -16.077 -12.151 0.037 1.00 0.00 H new ATOM 549 N PRO A 36 -14.125 -10.542 2.378 1.00 0.00 N ATOM 550 CA PRO A 36 -13.155 -11.433 3.021 1.00 0.00 C ATOM 551 C PRO A 36 -13.594 -12.893 2.981 1.00 0.00 C ATOM 552 O PRO A 36 -14.728 -13.222 3.332 1.00 0.00 O ATOM 553 CB PRO A 36 -13.112 -10.928 4.466 1.00 0.00 C ATOM 554 CG PRO A 36 -14.434 -10.275 4.678 1.00 0.00 C ATOM 555 CD PRO A 36 -14.821 -9.683 3.351 1.00 0.00 C ATOM 0 HA PRO A 36 -12.188 -11.412 2.519 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.958 -11.748 5.168 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.294 -10.223 4.615 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.177 -10.998 5.014 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.370 -9.504 5.446 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.901 -9.701 3.203 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.505 -8.643 3.267 1.00 0.00 H new ATOM 563 N LYS A 37 -12.690 -13.766 2.550 1.00 0.00 N ATOM 564 CA LYS A 37 -12.983 -15.192 2.465 1.00 0.00 C ATOM 565 C LYS A 37 -13.253 -15.776 3.848 1.00 0.00 C ATOM 566 O LYS A 37 -12.536 -15.487 4.807 1.00 0.00 O ATOM 567 CB LYS A 37 -11.818 -15.934 1.805 1.00 0.00 C ATOM 568 CG LYS A 37 -11.570 -15.520 0.365 1.00 0.00 C ATOM 569 CD LYS A 37 -10.276 -16.109 -0.170 1.00 0.00 C ATOM 570 CE LYS A 37 -10.362 -17.623 -0.293 1.00 0.00 C ATOM 571 NZ LYS A 37 -9.201 -18.185 -1.036 1.00 0.00 N ATOM 0 H LYS A 37 -11.748 -13.511 2.254 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.878 -15.318 1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.912 -15.760 2.385 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.016 -17.005 1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.404 -15.846 -0.257 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.530 -14.433 0.300 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.053 -15.676 -1.145 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.452 -15.843 0.493 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.406 -18.066 0.702 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.286 -17.894 -0.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.296 -19.219 -1.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.174 -17.781 -1.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.321 -17.948 -0.535 1.00 0.00 H new