USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 SER N :NH3+ -134:sc= 0.233 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.157 USER MOD Single : A 7 LYS NZ :NH3+ 143:sc= 0.95 (180deg=0.133) USER MOD Single : A 9 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00323) USER MOD Single : A 13 ASN : amide:sc= -0.169 K(o=-0.17,f=-2!) USER MOD Single : A 15 HIS : no HD1:sc= -0.607 K(o=-0.61,f=-1.3) USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0113) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0908 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0543 USER MOD Single : A 40 LYS NZ :NH3+ -159:sc= -0.0335 (180deg=-0.282) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.637 -0.778 -1.616 1.00 0.00 N ATOM 2 CA SER A 1 4.517 -1.596 -2.817 1.00 0.00 C ATOM 3 C SER A 1 3.407 -2.632 -2.660 1.00 0.00 C ATOM 4 O SER A 1 3.669 -3.796 -2.357 1.00 0.00 O ATOM 5 CB SER A 1 5.844 -2.295 -3.119 1.00 0.00 C ATOM 6 OG SER A 1 6.534 -2.617 -1.924 1.00 0.00 O ATOM 0 H1 SER A 1 4.709 0.224 -1.884 1.00 0.00 H new ATOM 0 H2 SER A 1 3.799 -0.917 -1.016 1.00 0.00 H new ATOM 0 H3 SER A 1 5.489 -1.057 -1.090 1.00 0.00 H new ATOM 0 HA SER A 1 4.263 -0.940 -3.650 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.658 -3.204 -3.691 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.466 -1.649 -3.739 1.00 0.00 H new ATOM 0 HG SER A 1 7.378 -3.064 -2.144 1.00 0.00 H new ATOM 12 N GLU A 2 2.168 -2.199 -2.867 1.00 0.00 N ATOM 13 CA GLU A 2 1.018 -3.088 -2.747 1.00 0.00 C ATOM 14 C GLU A 2 0.016 -2.836 -3.869 1.00 0.00 C ATOM 15 O GLU A 2 -0.389 -1.698 -4.110 1.00 0.00 O ATOM 16 CB GLU A 2 0.339 -2.899 -1.389 1.00 0.00 C ATOM 17 CG GLU A 2 1.113 -3.506 -0.231 1.00 0.00 C ATOM 18 CD GLU A 2 2.140 -2.553 0.348 1.00 0.00 C ATOM 19 OE1 GLU A 2 1.749 -1.444 0.769 1.00 0.00 O ATOM 20 OE2 GLU A 2 3.335 -2.915 0.380 1.00 0.00 O ATOM 0 H GLU A 2 1.934 -1.239 -3.119 1.00 0.00 H new ATOM 0 HA GLU A 2 1.375 -4.115 -2.827 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.204 -1.833 -1.205 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.655 -3.345 -1.424 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.415 -3.802 0.552 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.615 -4.413 -0.570 1.00 0.00 H new ATOM 27 N ASP A 3 -0.380 -3.904 -4.552 1.00 0.00 N ATOM 28 CA ASP A 3 -1.335 -3.800 -5.649 1.00 0.00 C ATOM 29 C ASP A 3 -2.425 -4.860 -5.523 1.00 0.00 C ATOM 30 O ASP A 3 -2.257 -5.994 -5.973 1.00 0.00 O ATOM 31 CB ASP A 3 -0.619 -3.944 -6.993 1.00 0.00 C ATOM 32 CG ASP A 3 -1.289 -3.145 -8.094 1.00 0.00 C ATOM 33 OD1 ASP A 3 -2.218 -3.680 -8.733 1.00 0.00 O ATOM 34 OD2 ASP A 3 -0.883 -1.985 -8.317 1.00 0.00 O ATOM 0 H ASP A 3 -0.054 -4.852 -4.365 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.802 -2.816 -5.599 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.415 -3.616 -6.888 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.592 -4.996 -7.276 1.00 0.00 H new ATOM 39 N CYS A 4 -3.541 -4.484 -4.908 1.00 0.00 N ATOM 40 CA CYS A 4 -4.658 -5.402 -4.721 1.00 0.00 C ATOM 41 C CYS A 4 -5.855 -4.684 -4.106 1.00 0.00 C ATOM 42 O CYS A 4 -5.711 -3.620 -3.502 1.00 0.00 O ATOM 43 CB CYS A 4 -4.239 -6.573 -3.830 1.00 0.00 C ATOM 44 SG CYS A 4 -3.941 -6.116 -2.092 1.00 0.00 S ATOM 0 H CYS A 4 -3.696 -3.549 -4.530 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.949 -5.784 -5.699 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.015 -7.338 -3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.332 -7.019 -4.238 1.00 0.00 H new ATOM 49 N ILE A 5 -7.036 -5.272 -4.263 1.00 0.00 N ATOM 50 CA ILE A 5 -8.258 -4.689 -3.722 1.00 0.00 C ATOM 51 C ILE A 5 -8.482 -5.124 -2.278 1.00 0.00 C ATOM 52 O ILE A 5 -8.610 -6.310 -1.974 1.00 0.00 O ATOM 53 CB ILE A 5 -9.488 -5.081 -4.562 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.215 -4.845 -6.048 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.710 -4.295 -4.110 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.416 -5.102 -6.932 1.00 0.00 C ATOM 0 H ILE A 5 -7.173 -6.152 -4.760 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.134 -3.607 -3.757 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.688 -6.142 -4.414 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.884 -3.816 -6.189 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.396 -5.490 -6.365 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.571 -4.583 -4.713 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.913 -4.510 -3.061 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.522 -3.228 -4.232 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.149 -4.915 -7.972 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.735 -6.138 -6.820 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.230 -4.438 -6.641 1.00 0.00 H new ATOM 68 N PRO A 6 -8.532 -4.142 -1.366 1.00 0.00 N ATOM 69 CA PRO A 6 -8.744 -4.398 0.062 1.00 0.00 C ATOM 70 C PRO A 6 -10.159 -4.882 0.361 1.00 0.00 C ATOM 71 O PRO A 6 -10.929 -5.182 -0.551 1.00 0.00 O ATOM 72 CB PRO A 6 -8.498 -3.032 0.708 1.00 0.00 C ATOM 73 CG PRO A 6 -8.792 -2.046 -0.369 1.00 0.00 C ATOM 74 CD PRO A 6 -8.387 -2.706 -1.658 1.00 0.00 C ATOM 0 HA PRO A 6 -8.090 -5.186 0.436 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.145 -2.880 1.572 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.470 -2.940 1.060 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.850 -1.785 -0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.237 -1.121 -0.213 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.026 -2.398 -2.485 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.363 -2.453 -1.935 1.00 0.00 H new ATOM 82 N LYS A 7 -10.495 -4.954 1.644 1.00 0.00 N ATOM 83 CA LYS A 7 -11.819 -5.400 2.064 1.00 0.00 C ATOM 84 C LYS A 7 -12.856 -4.303 1.848 1.00 0.00 C ATOM 85 O LYS A 7 -12.754 -3.218 2.419 1.00 0.00 O ATOM 86 CB LYS A 7 -11.796 -5.812 3.538 1.00 0.00 C ATOM 87 CG LYS A 7 -13.000 -6.638 3.957 1.00 0.00 C ATOM 88 CD LYS A 7 -12.973 -6.948 5.444 1.00 0.00 C ATOM 89 CE LYS A 7 -13.037 -5.679 6.280 1.00 0.00 C ATOM 90 NZ LYS A 7 -13.434 -5.961 7.687 1.00 0.00 N ATOM 0 H LYS A 7 -9.869 -4.709 2.411 1.00 0.00 H new ATOM 0 HA LYS A 7 -12.095 -6.261 1.456 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.888 -6.383 3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.748 -4.916 4.156 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.915 -6.098 3.713 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.019 -7.569 3.391 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.813 -7.594 5.697 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.064 -7.498 5.685 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.064 -5.187 6.269 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.750 -4.986 5.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.911 -5.331 8.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.455 -5.798 7.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.214 -6.951 7.918 1.00 0.00 H new ATOM 104 N TRP A 8 -13.854 -4.594 1.021 1.00 0.00 N ATOM 105 CA TRP A 8 -14.911 -3.632 0.730 1.00 0.00 C ATOM 106 C TRP A 8 -14.345 -2.391 0.048 1.00 0.00 C ATOM 107 O TRP A 8 -14.327 -1.305 0.629 1.00 0.00 O ATOM 108 CB TRP A 8 -15.636 -3.236 2.018 1.00 0.00 C ATOM 109 CG TRP A 8 -16.050 -4.410 2.852 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.444 -5.638 2.401 1.00 0.00 C ATOM 111 CD2 TRP A 8 -16.112 -4.467 4.281 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.747 -6.454 3.464 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.551 -5.759 4.628 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.838 -3.552 5.301 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.722 -6.157 5.952 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -16.009 -3.948 6.614 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.447 -5.241 6.930 1.00 0.00 C ATOM 0 H TRP A 8 -13.953 -5.488 0.540 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.622 -4.104 0.051 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -14.986 -2.591 2.609 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.520 -2.651 1.764 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.508 -5.925 1.362 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -17.066 -7.420 3.397 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.499 -2.554 5.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -17.060 -7.153 6.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.801 -3.249 7.410 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.570 -5.520 7.966 1.00 0.00 H new ATOM 128 N LYS A 9 -13.885 -2.558 -1.187 1.00 0.00 N ATOM 129 CA LYS A 9 -13.320 -1.451 -1.949 1.00 0.00 C ATOM 130 C LYS A 9 -14.026 -1.300 -3.293 1.00 0.00 C ATOM 131 O LYS A 9 -13.951 -0.250 -3.930 1.00 0.00 O ATOM 132 CB LYS A 9 -11.821 -1.670 -2.170 1.00 0.00 C ATOM 133 CG LYS A 9 -11.014 -0.383 -2.181 1.00 0.00 C ATOM 134 CD LYS A 9 -11.127 0.357 -0.859 1.00 0.00 C ATOM 135 CE LYS A 9 -9.921 1.252 -0.617 1.00 0.00 C ATOM 136 NZ LYS A 9 -9.813 2.326 -1.642 1.00 0.00 N ATOM 0 H LYS A 9 -13.892 -3.450 -1.682 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.467 -0.535 -1.376 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.438 -2.323 -1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.674 -2.190 -3.117 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.967 -0.610 -2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.363 0.259 -2.990 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.035 0.959 -0.854 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.217 -0.362 -0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.995 1.701 0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.013 0.649 -0.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.999 2.934 -1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.683 1.898 -2.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.682 2.897 -1.639 1.00 0.00 H new ATOM 150 N GLY A 10 -14.712 -2.356 -3.718 1.00 0.00 N ATOM 151 CA GLY A 10 -15.423 -2.319 -4.983 1.00 0.00 C ATOM 152 C GLY A 10 -14.714 -3.104 -6.069 1.00 0.00 C ATOM 153 O GLY A 10 -13.573 -2.803 -6.419 1.00 0.00 O ATOM 0 H GLY A 10 -14.788 -3.237 -3.209 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.427 -2.721 -4.844 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.536 -1.283 -5.303 1.00 0.00 H new ATOM 157 N CYS A 11 -15.391 -4.115 -6.603 1.00 0.00 N ATOM 158 CA CYS A 11 -14.820 -4.948 -7.654 1.00 0.00 C ATOM 159 C CYS A 11 -15.813 -5.140 -8.797 1.00 0.00 C ATOM 160 O CYS A 11 -16.150 -6.267 -9.159 1.00 0.00 O ATOM 161 CB CYS A 11 -14.408 -6.309 -7.089 1.00 0.00 C ATOM 162 SG CYS A 11 -15.751 -7.197 -6.236 1.00 0.00 S ATOM 0 H CYS A 11 -16.337 -4.377 -6.325 1.00 0.00 H new ATOM 0 HA CYS A 11 -13.937 -4.441 -8.044 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.035 -6.931 -7.903 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.582 -6.166 -6.393 1.00 0.00 H new ATOM 167 N VAL A 12 -16.277 -4.030 -9.362 1.00 0.00 N ATOM 168 CA VAL A 12 -17.230 -4.074 -10.465 1.00 0.00 C ATOM 169 C VAL A 12 -16.527 -4.359 -11.788 1.00 0.00 C ATOM 170 O VAL A 12 -17.152 -4.800 -12.751 1.00 0.00 O ATOM 171 CB VAL A 12 -18.012 -2.753 -10.585 1.00 0.00 C ATOM 172 CG1 VAL A 12 -18.950 -2.577 -9.401 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.054 -1.576 -10.696 1.00 0.00 C ATOM 0 H VAL A 12 -16.008 -3.089 -9.074 1.00 0.00 H new ATOM 0 HA VAL A 12 -17.929 -4.882 -10.247 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.615 -2.789 -11.492 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.494 -1.638 -9.504 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.658 -3.405 -9.372 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.371 -2.562 -8.477 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.623 -0.650 -10.780 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.424 -1.535 -9.808 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.428 -1.699 -11.580 1.00 0.00 H new ATOM 183 N ASN A 13 -15.224 -4.103 -11.826 1.00 0.00 N ATOM 184 CA ASN A 13 -14.435 -4.331 -13.031 1.00 0.00 C ATOM 185 C ASN A 13 -13.148 -5.084 -12.704 1.00 0.00 C ATOM 186 O ASN A 13 -12.298 -5.285 -13.571 1.00 0.00 O ATOM 187 CB ASN A 13 -14.102 -3.000 -13.708 1.00 0.00 C ATOM 188 CG ASN A 13 -15.224 -2.511 -14.604 1.00 0.00 C ATOM 189 OD1 ASN A 13 -16.063 -3.294 -15.049 1.00 0.00 O ATOM 190 ND2 ASN A 13 -15.241 -1.211 -14.874 1.00 0.00 N ATOM 0 H ASN A 13 -14.692 -3.738 -11.036 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.028 -4.939 -13.714 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -13.896 -2.249 -12.945 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -13.192 -3.113 -14.298 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -15.971 -0.824 -15.473 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -14.525 -0.599 -14.483 1.00 0.00 H new ATOM 197 N ARG A 14 -13.014 -5.498 -11.449 1.00 0.00 N ATOM 198 CA ARG A 14 -11.832 -6.228 -11.008 1.00 0.00 C ATOM 199 C ARG A 14 -12.197 -7.266 -9.950 1.00 0.00 C ATOM 200 O ARG A 14 -11.952 -7.067 -8.760 1.00 0.00 O ATOM 201 CB ARG A 14 -10.788 -5.260 -10.448 1.00 0.00 C ATOM 202 CG ARG A 14 -10.195 -4.331 -11.496 1.00 0.00 C ATOM 203 CD ARG A 14 -8.703 -4.130 -11.281 1.00 0.00 C ATOM 204 NE ARG A 14 -8.261 -2.807 -11.715 1.00 0.00 N ATOM 205 CZ ARG A 14 -8.561 -1.684 -11.072 1.00 0.00 C ATOM 206 NH1 ARG A 14 -9.299 -1.724 -9.971 1.00 0.00 N ATOM 207 NH2 ARG A 14 -8.122 -0.519 -11.529 1.00 0.00 N ATOM 0 H ARG A 14 -13.709 -5.340 -10.719 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.413 -6.745 -11.871 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.246 -4.661 -9.661 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.984 -5.833 -9.986 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.368 -4.744 -12.490 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.702 -3.367 -11.458 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.468 -4.262 -10.225 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.152 -4.894 -11.829 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.691 -2.742 -12.558 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.638 -2.618 -9.616 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.528 -0.860 -9.479 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.553 -0.485 -12.375 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.353 0.343 -11.034 1.00 0.00 H new ATOM 221 N HIS A 15 -12.783 -8.373 -10.393 1.00 0.00 N ATOM 222 CA HIS A 15 -13.182 -9.443 -9.485 1.00 0.00 C ATOM 223 C HIS A 15 -11.965 -10.223 -8.997 1.00 0.00 C ATOM 224 O HIS A 15 -11.787 -10.428 -7.797 1.00 0.00 O ATOM 225 CB HIS A 15 -14.165 -10.388 -10.177 1.00 0.00 C ATOM 226 CG HIS A 15 -15.464 -9.739 -10.542 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.543 -8.552 -11.240 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.741 -10.118 -10.303 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.812 -8.229 -11.413 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.560 -9.163 -10.855 1.00 0.00 N ATOM 0 H HIS A 15 -12.992 -8.553 -11.375 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.671 -8.991 -8.622 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.700 -10.785 -11.080 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.364 -11.236 -9.522 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -17.057 -11.006 -9.776 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.176 -7.350 -11.924 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.580 -9.174 -10.837 1.00 0.00 H new ATOM 238 N GLY A 16 -11.131 -10.657 -9.937 1.00 0.00 N ATOM 239 CA GLY A 16 -9.942 -11.411 -9.582 1.00 0.00 C ATOM 240 C GLY A 16 -8.747 -10.517 -9.317 1.00 0.00 C ATOM 241 O GLY A 16 -7.689 -10.686 -9.925 1.00 0.00 O ATOM 0 H GLY A 16 -11.257 -10.500 -10.937 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.147 -12.011 -8.695 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.701 -12.105 -10.387 1.00 0.00 H new ATOM 245 N ASP A 17 -8.914 -9.563 -8.409 1.00 0.00 N ATOM 246 CA ASP A 17 -7.840 -8.638 -8.064 1.00 0.00 C ATOM 247 C ASP A 17 -7.848 -8.327 -6.571 1.00 0.00 C ATOM 248 O ASP A 17 -7.177 -7.401 -6.115 1.00 0.00 O ATOM 249 CB ASP A 17 -7.975 -7.344 -8.868 1.00 0.00 C ATOM 250 CG ASP A 17 -8.255 -7.600 -10.336 1.00 0.00 C ATOM 251 OD1 ASP A 17 -9.401 -7.973 -10.664 1.00 0.00 O ATOM 252 OD2 ASP A 17 -7.329 -7.428 -11.156 1.00 0.00 O ATOM 0 H ASP A 17 -9.783 -9.409 -7.898 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.891 -9.114 -8.312 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.780 -6.741 -8.448 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.058 -6.763 -8.772 1.00 0.00 H new ATOM 257 N CYS A 18 -8.613 -9.107 -5.814 1.00 0.00 N ATOM 258 CA CYS A 18 -8.711 -8.915 -4.372 1.00 0.00 C ATOM 259 C CYS A 18 -7.472 -9.459 -3.666 1.00 0.00 C ATOM 260 O CYS A 18 -6.923 -10.490 -4.056 1.00 0.00 O ATOM 261 CB CYS A 18 -9.965 -9.603 -3.829 1.00 0.00 C ATOM 262 SG CYS A 18 -11.469 -9.285 -4.804 1.00 0.00 S ATOM 0 H CYS A 18 -9.174 -9.878 -6.176 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.779 -7.845 -4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.789 -10.678 -3.792 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.133 -9.272 -2.804 1.00 0.00 H new ATOM 267 N CYS A 19 -7.037 -8.759 -2.623 1.00 0.00 N ATOM 268 CA CYS A 19 -5.864 -9.170 -1.861 1.00 0.00 C ATOM 269 C CYS A 19 -5.993 -10.620 -1.403 1.00 0.00 C ATOM 270 O CYS A 19 -7.093 -11.171 -1.357 1.00 0.00 O ATOM 271 CB CYS A 19 -5.671 -8.256 -0.650 1.00 0.00 C ATOM 272 SG CYS A 19 -5.609 -6.482 -1.059 1.00 0.00 S ATOM 0 H CYS A 19 -7.480 -7.904 -2.286 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.993 -9.089 -2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.485 -8.427 0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.747 -8.533 -0.143 1.00 0.00 H new ATOM 277 N GLU A 20 -4.862 -11.232 -1.066 1.00 0.00 N ATOM 278 CA GLU A 20 -4.850 -12.617 -0.612 1.00 0.00 C ATOM 279 C GLU A 20 -5.836 -12.823 0.534 1.00 0.00 C ATOM 280 O GLU A 20 -5.802 -12.106 1.534 1.00 0.00 O ATOM 281 CB GLU A 20 -3.442 -13.018 -0.165 1.00 0.00 C ATOM 282 CG GLU A 20 -3.337 -14.463 0.293 1.00 0.00 C ATOM 283 CD GLU A 20 -1.926 -14.847 0.695 1.00 0.00 C ATOM 284 OE1 GLU A 20 -1.361 -14.178 1.585 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.388 -15.815 0.119 1.00 0.00 O ATOM 0 H GLU A 20 -3.943 -10.791 -1.099 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.153 -13.249 -1.447 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.748 -12.856 -0.990 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.128 -12.364 0.649 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.007 -14.622 1.138 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.674 -15.120 -0.509 1.00 0.00 H new ATOM 292 N GLY A 21 -6.715 -13.809 0.381 1.00 0.00 N ATOM 293 CA GLY A 21 -7.700 -14.092 1.409 1.00 0.00 C ATOM 294 C GLY A 21 -9.006 -13.359 1.178 1.00 0.00 C ATOM 295 O GLY A 21 -9.883 -13.351 2.043 1.00 0.00 O ATOM 0 H GLY A 21 -6.763 -14.417 -0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.890 -15.165 1.440 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.296 -13.811 2.382 1.00 0.00 H new ATOM 299 N LEU A 22 -9.137 -12.739 0.010 1.00 0.00 N ATOM 300 CA LEU A 22 -10.346 -11.997 -0.331 1.00 0.00 C ATOM 301 C LEU A 22 -11.020 -12.593 -1.563 1.00 0.00 C ATOM 302 O LEU A 22 -10.402 -13.341 -2.319 1.00 0.00 O ATOM 303 CB LEU A 22 -10.011 -10.526 -0.580 1.00 0.00 C ATOM 304 CG LEU A 22 -9.309 -9.794 0.564 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.137 -8.320 0.229 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.088 -9.960 1.861 1.00 0.00 C ATOM 0 H LEU A 22 -8.421 -12.735 -0.717 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.037 -12.069 0.509 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.380 -10.463 -1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.936 -9.997 -0.809 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.320 -10.233 0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.636 -7.815 1.055 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.537 -8.220 -0.675 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.115 -7.867 0.067 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.574 -9.433 2.664 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.090 -9.548 1.739 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.159 -11.019 2.110 1.00 0.00 H new ATOM 318 N GLU A 23 -12.291 -12.254 -1.758 1.00 0.00 N ATOM 319 CA GLU A 23 -13.048 -12.755 -2.899 1.00 0.00 C ATOM 320 C GLU A 23 -14.162 -11.785 -3.280 1.00 0.00 C ATOM 321 O GLU A 23 -14.928 -11.335 -2.428 1.00 0.00 O ATOM 322 CB GLU A 23 -13.639 -14.130 -2.583 1.00 0.00 C ATOM 323 CG GLU A 23 -14.294 -14.211 -1.214 1.00 0.00 C ATOM 324 CD GLU A 23 -15.202 -15.417 -1.072 1.00 0.00 C ATOM 325 OE1 GLU A 23 -16.400 -15.301 -1.405 1.00 0.00 O ATOM 326 OE2 GLU A 23 -14.714 -16.477 -0.627 1.00 0.00 O ATOM 0 H GLU A 23 -12.817 -11.635 -1.141 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.365 -12.847 -3.744 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.376 -14.383 -3.345 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.849 -14.878 -2.643 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.520 -14.251 -0.447 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.871 -13.303 -1.037 1.00 0.00 H new ATOM 333 N CYS A 24 -14.246 -11.466 -4.568 1.00 0.00 N ATOM 334 CA CYS A 24 -15.265 -10.549 -5.064 1.00 0.00 C ATOM 335 C CYS A 24 -16.658 -11.156 -4.924 1.00 0.00 C ATOM 336 O CYS A 24 -16.885 -12.307 -5.299 1.00 0.00 O ATOM 337 CB CYS A 24 -14.994 -10.197 -6.528 1.00 0.00 C ATOM 338 SG CYS A 24 -16.098 -8.912 -7.200 1.00 0.00 S ATOM 0 H CYS A 24 -13.620 -11.829 -5.287 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.223 -9.639 -4.465 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -13.962 -9.861 -6.625 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.094 -11.099 -7.132 1.00 0.00 H new ATOM 343 N TRP A 25 -17.586 -10.375 -4.384 1.00 0.00 N ATOM 344 CA TRP A 25 -18.957 -10.835 -4.195 1.00 0.00 C ATOM 345 C TRP A 25 -19.955 -9.763 -4.619 1.00 0.00 C ATOM 346 O TRP A 25 -19.750 -8.576 -4.367 1.00 0.00 O ATOM 347 CB TRP A 25 -19.191 -11.218 -2.733 1.00 0.00 C ATOM 348 CG TRP A 25 -20.453 -11.998 -2.518 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.695 -11.493 -2.259 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.594 -13.422 -2.541 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.600 -12.517 -2.120 1.00 0.00 N ATOM 352 CE2 TRP A 25 -21.950 -13.711 -2.290 1.00 0.00 C ATOM 353 CE3 TRP A 25 -19.708 -14.482 -2.753 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -22.437 -15.014 -2.243 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -20.193 -15.775 -2.706 1.00 0.00 C ATOM 356 CH2 TRP A 25 -21.547 -16.033 -2.453 1.00 0.00 C ATOM 0 H TRP A 25 -17.414 -9.420 -4.069 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.109 -11.714 -4.822 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.344 -11.806 -2.379 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -19.225 -10.312 -2.128 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.931 -10.442 -2.176 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.595 -12.406 -1.922 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -18.663 -14.294 -2.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -23.480 -15.214 -2.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -19.517 -16.601 -2.867 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -21.895 -17.055 -2.423 1.00 0.00 H new ATOM 367 N LYS A 26 -21.035 -10.189 -5.265 1.00 0.00 N ATOM 368 CA LYS A 26 -22.066 -9.266 -5.723 1.00 0.00 C ATOM 369 C LYS A 26 -23.339 -9.417 -4.896 1.00 0.00 C ATOM 370 O LYS A 26 -23.706 -10.524 -4.501 1.00 0.00 O ATOM 371 CB LYS A 26 -22.376 -9.508 -7.202 1.00 0.00 C ATOM 372 CG LYS A 26 -22.663 -10.962 -7.534 1.00 0.00 C ATOM 373 CD LYS A 26 -21.407 -11.690 -7.983 1.00 0.00 C ATOM 374 CE LYS A 26 -21.458 -13.166 -7.620 1.00 0.00 C ATOM 375 NZ LYS A 26 -22.575 -13.868 -8.311 1.00 0.00 N ATOM 0 H LYS A 26 -21.219 -11.168 -5.483 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.690 -8.251 -5.597 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.236 -8.902 -7.488 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -21.532 -9.167 -7.802 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -23.080 -11.460 -6.659 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -23.416 -11.015 -8.320 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -21.289 -11.583 -9.061 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -20.534 -11.230 -7.520 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -20.512 -13.638 -7.886 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -21.575 -13.271 -6.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -22.535 -14.884 -8.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -23.483 -13.479 -7.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -22.488 -13.732 -9.338 1.00 0.00 H new ATOM 389 N ARG A 27 -24.007 -8.298 -4.637 1.00 0.00 N ATOM 390 CA ARG A 27 -25.239 -8.306 -3.857 1.00 0.00 C ATOM 391 C ARG A 27 -26.089 -7.079 -4.169 1.00 0.00 C ATOM 392 O ARG A 27 -25.576 -6.054 -4.618 1.00 0.00 O ATOM 393 CB ARG A 27 -24.919 -8.351 -2.361 1.00 0.00 C ATOM 394 CG ARG A 27 -26.029 -8.958 -1.519 1.00 0.00 C ATOM 395 CD ARG A 27 -26.057 -10.474 -1.643 1.00 0.00 C ATOM 396 NE ARG A 27 -26.692 -11.105 -0.489 1.00 0.00 N ATOM 397 CZ ARG A 27 -26.140 -11.154 0.718 1.00 0.00 C ATOM 398 NH1 ARG A 27 -24.949 -10.612 0.929 1.00 0.00 N ATOM 399 NH2 ARG A 27 -26.781 -11.747 1.718 1.00 0.00 N ATOM 0 H ARG A 27 -23.716 -7.374 -4.956 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.806 -9.197 -4.128 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -24.005 -8.925 -2.211 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -24.720 -7.338 -2.010 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -25.888 -8.680 -0.475 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -26.990 -8.548 -1.831 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -26.593 -10.754 -2.550 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -25.039 -10.848 -1.746 1.00 0.00 H new ATOM 0 HE ARG A 27 -27.610 -11.531 -0.617 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -24.454 -10.155 0.163 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -24.528 -10.651 1.857 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -27.698 -12.165 1.559 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -26.357 -11.784 2.645 1.00 0.00 H new ATOM 413 N ARG A 28 -27.392 -7.191 -3.929 1.00 0.00 N ATOM 414 CA ARG A 28 -28.313 -6.091 -4.187 1.00 0.00 C ATOM 415 C ARG A 28 -28.148 -4.988 -3.146 1.00 0.00 C ATOM 416 O ARG A 28 -28.462 -3.826 -3.404 1.00 0.00 O ATOM 417 CB ARG A 28 -29.757 -6.597 -4.184 1.00 0.00 C ATOM 418 CG ARG A 28 -30.742 -5.630 -4.821 1.00 0.00 C ATOM 419 CD ARG A 28 -30.748 -5.757 -6.336 1.00 0.00 C ATOM 420 NE ARG A 28 -31.633 -6.826 -6.792 1.00 0.00 N ATOM 421 CZ ARG A 28 -32.957 -6.773 -6.703 1.00 0.00 C ATOM 422 NH1 ARG A 28 -33.547 -5.707 -6.178 1.00 0.00 N ATOM 423 NH2 ARG A 28 -33.694 -7.786 -7.140 1.00 0.00 N ATOM 0 H ARG A 28 -27.833 -8.032 -3.557 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.081 -5.678 -5.169 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.801 -7.549 -4.714 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -30.063 -6.790 -3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.743 -5.822 -4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.483 -4.609 -4.542 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.064 -4.812 -6.778 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -29.735 -5.951 -6.688 1.00 0.00 H new ATOM 0 HE ARG A 28 -31.211 -7.659 -7.201 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -32.984 -4.926 -5.842 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -34.564 -5.668 -6.111 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -33.244 -8.607 -7.545 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -34.711 -7.744 -7.071 1.00 0.00 H new ATOM 437 N ARG A 29 -27.653 -5.360 -1.970 1.00 0.00 N ATOM 438 CA ARG A 29 -27.448 -4.403 -0.890 1.00 0.00 C ATOM 439 C ARG A 29 -26.507 -3.284 -1.326 1.00 0.00 C ATOM 440 O ARG A 29 -26.757 -2.109 -1.058 1.00 0.00 O ATOM 441 CB ARG A 29 -26.881 -5.108 0.344 1.00 0.00 C ATOM 442 CG ARG A 29 -27.218 -4.411 1.652 1.00 0.00 C ATOM 443 CD ARG A 29 -28.576 -4.845 2.181 1.00 0.00 C ATOM 444 NE ARG A 29 -28.477 -6.017 3.047 1.00 0.00 N ATOM 445 CZ ARG A 29 -29.421 -6.376 3.909 1.00 0.00 C ATOM 446 NH1 ARG A 29 -30.529 -5.656 4.021 1.00 0.00 N ATOM 447 NH2 ARG A 29 -29.258 -7.456 4.662 1.00 0.00 N ATOM 0 H ARG A 29 -27.387 -6.318 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 29 -28.414 -3.965 -0.639 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -27.263 -6.128 0.377 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -25.797 -5.176 0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -26.450 -4.634 2.393 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -27.213 -3.331 1.502 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -29.029 -4.023 2.734 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -29.237 -5.068 1.343 1.00 0.00 H new ATOM 0 HE ARG A 29 -27.636 -6.591 2.986 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -30.657 -4.825 3.444 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -31.253 -5.934 4.684 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -28.407 -8.012 4.579 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -29.984 -7.731 5.324 1.00 0.00 H new ATOM 461 N SER A 30 -25.424 -3.658 -2.001 1.00 0.00 N ATOM 462 CA SER A 30 -24.444 -2.686 -2.471 1.00 0.00 C ATOM 463 C SER A 30 -23.671 -3.231 -3.669 1.00 0.00 C ATOM 464 O SER A 30 -23.660 -4.436 -3.919 1.00 0.00 O ATOM 465 CB SER A 30 -23.473 -2.324 -1.346 1.00 0.00 C ATOM 466 OG SER A 30 -22.499 -1.397 -1.792 1.00 0.00 O ATOM 0 H SER A 30 -25.204 -4.626 -2.234 1.00 0.00 H new ATOM 0 HA SER A 30 -24.979 -1.789 -2.782 1.00 0.00 H new ATOM 0 HB2 SER A 30 -24.025 -1.901 -0.507 1.00 0.00 H new ATOM 0 HB3 SER A 30 -22.981 -3.226 -0.981 1.00 0.00 H new ATOM 0 HG SER A 30 -21.891 -1.181 -1.054 1.00 0.00 H new ATOM 472 N PHE A 31 -23.026 -2.333 -4.406 1.00 0.00 N ATOM 473 CA PHE A 31 -22.250 -2.722 -5.578 1.00 0.00 C ATOM 474 C PHE A 31 -21.263 -3.833 -5.234 1.00 0.00 C ATOM 475 O PHE A 31 -20.942 -4.051 -4.066 1.00 0.00 O ATOM 476 CB PHE A 31 -21.499 -1.514 -6.143 1.00 0.00 C ATOM 477 CG PHE A 31 -20.784 -0.710 -5.095 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.546 -1.111 -4.621 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.350 0.447 -4.585 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.885 -0.373 -3.657 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.693 1.189 -3.622 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.460 0.778 -3.156 1.00 0.00 C ATOM 0 H PHE A 31 -23.025 -1.331 -4.213 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.942 -3.096 -6.332 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.775 -1.859 -6.882 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.205 -0.869 -6.666 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.092 -2.011 -5.009 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.315 0.773 -4.944 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.920 -0.696 -3.296 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -21.144 2.090 -3.234 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.947 1.355 -2.401 1.00 0.00 H new ATOM 492 N GLU A 32 -20.787 -4.532 -6.259 1.00 0.00 N ATOM 493 CA GLU A 32 -19.837 -5.622 -6.064 1.00 0.00 C ATOM 494 C GLU A 32 -18.592 -5.134 -5.330 1.00 0.00 C ATOM 495 O GLU A 32 -17.990 -4.128 -5.705 1.00 0.00 O ATOM 496 CB GLU A 32 -19.442 -6.231 -7.411 1.00 0.00 C ATOM 497 CG GLU A 32 -20.626 -6.525 -8.317 1.00 0.00 C ATOM 498 CD GLU A 32 -20.869 -5.428 -9.335 1.00 0.00 C ATOM 499 OE1 GLU A 32 -20.177 -5.420 -10.374 1.00 0.00 O ATOM 500 OE2 GLU A 32 -21.751 -4.577 -9.092 1.00 0.00 O ATOM 0 H GLU A 32 -21.043 -4.364 -7.232 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.320 -6.386 -5.455 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.764 -5.549 -7.924 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.892 -7.155 -7.235 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -20.455 -7.467 -8.838 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -21.521 -6.655 -7.708 1.00 0.00 H new ATOM 507 N VAL A 33 -18.211 -5.854 -4.279 1.00 0.00 N ATOM 508 CA VAL A 33 -17.038 -5.496 -3.491 1.00 0.00 C ATOM 509 C VAL A 33 -16.285 -6.739 -3.031 1.00 0.00 C ATOM 510 O VAL A 33 -16.876 -7.803 -2.843 1.00 0.00 O ATOM 511 CB VAL A 33 -17.425 -4.658 -2.258 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.958 -3.298 -2.683 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.447 -5.399 -1.410 1.00 0.00 C ATOM 0 H VAL A 33 -18.698 -6.689 -3.954 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.392 -4.902 -4.137 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.532 -4.499 -1.653 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.226 -2.720 -1.799 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.191 -2.766 -3.245 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.840 -3.432 -3.310 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.709 -4.792 -0.543 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.342 -5.590 -2.003 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -18.024 -6.346 -1.075 1.00 0.00 H new ATOM 523 N CYS A 34 -14.976 -6.598 -2.851 1.00 0.00 N ATOM 524 CA CYS A 34 -14.139 -7.708 -2.413 1.00 0.00 C ATOM 525 C CYS A 34 -14.382 -8.024 -0.940 1.00 0.00 C ATOM 526 O CYS A 34 -13.899 -7.319 -0.054 1.00 0.00 O ATOM 527 CB CYS A 34 -12.662 -7.382 -2.639 1.00 0.00 C ATOM 528 SG CYS A 34 -12.143 -7.452 -4.384 1.00 0.00 S ATOM 0 H CYS A 34 -14.472 -5.724 -3.002 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.404 -8.585 -3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.458 -6.384 -2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -12.055 -8.080 -2.062 1.00 0.00 H new ATOM 533 N VAL A 35 -15.136 -9.089 -0.685 1.00 0.00 N ATOM 534 CA VAL A 35 -15.442 -9.500 0.680 1.00 0.00 C ATOM 535 C VAL A 35 -14.372 -10.439 1.225 1.00 0.00 C ATOM 536 O VAL A 35 -13.694 -11.147 0.479 1.00 0.00 O ATOM 537 CB VAL A 35 -16.812 -10.199 0.761 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.932 -9.215 0.459 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.862 -11.385 -0.190 1.00 0.00 C ATOM 0 H VAL A 35 -15.546 -9.683 -1.406 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.468 -8.594 1.285 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.951 -10.571 1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.892 -9.727 0.521 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.907 -8.401 1.184 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.800 -8.811 -0.545 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.837 -11.867 -0.120 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.701 -11.040 -1.211 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -16.084 -12.100 0.078 1.00 0.00 H new ATOM 549 N PRO A 36 -14.215 -10.448 2.557 1.00 0.00 N ATOM 550 CA PRO A 36 -13.229 -11.297 3.232 1.00 0.00 C ATOM 551 C PRO A 36 -13.596 -12.776 3.167 1.00 0.00 C ATOM 552 O PRO A 36 -14.723 -13.162 3.478 1.00 0.00 O ATOM 553 CB PRO A 36 -13.266 -10.801 4.679 1.00 0.00 C ATOM 554 CG PRO A 36 -14.624 -10.213 4.844 1.00 0.00 C ATOM 555 CD PRO A 36 -14.989 -9.631 3.506 1.00 0.00 C ATOM 0 HA PRO A 36 -12.245 -11.227 2.768 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.100 -11.618 5.382 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.489 -10.059 4.863 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.344 -10.973 5.148 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.625 -9.445 5.617 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -16.060 -9.701 3.316 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.721 -8.576 3.440 1.00 0.00 H new ATOM 563 N LYS A 37 -12.637 -13.601 2.760 1.00 0.00 N ATOM 564 CA LYS A 37 -12.858 -15.039 2.655 1.00 0.00 C ATOM 565 C LYS A 37 -13.167 -15.643 4.021 1.00 0.00 C ATOM 566 O LYS A 37 -12.611 -15.225 5.037 1.00 0.00 O ATOM 567 CB LYS A 37 -11.628 -15.721 2.051 1.00 0.00 C ATOM 568 CG LYS A 37 -11.425 -15.415 0.577 1.00 0.00 C ATOM 569 CD LYS A 37 -10.172 -16.083 0.036 1.00 0.00 C ATOM 570 CE LYS A 37 -10.487 -17.432 -0.593 1.00 0.00 C ATOM 571 NZ LYS A 37 -9.298 -18.019 -1.270 1.00 0.00 N ATOM 0 H LYS A 37 -11.699 -13.298 2.497 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.715 -15.203 2.002 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.742 -15.409 2.604 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.721 -16.799 2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.293 -15.755 0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.354 -14.337 0.435 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.704 -15.435 -0.705 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.452 -16.216 0.843 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.842 -18.117 0.176 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.296 -17.316 -1.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.553 -18.937 -1.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.974 -17.377 -2.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.535 -18.153 -0.576 1.00 0.00 H new ATOM 585 N THR A 38 -14.058 -16.630 4.039 1.00 0.00 N ATOM 586 CA THR A 38 -14.441 -17.291 5.279 1.00 0.00 C ATOM 587 C THR A 38 -13.646 -18.575 5.487 1.00 0.00 C ATOM 588 O THR A 38 -13.090 -19.148 4.549 1.00 0.00 O ATOM 589 CB THR A 38 -15.945 -17.624 5.297 1.00 0.00 C ATOM 590 OG1 THR A 38 -16.405 -17.886 3.967 1.00 0.00 O ATOM 591 CG2 THR A 38 -16.746 -16.480 5.900 1.00 0.00 C ATOM 0 H THR A 38 -14.528 -16.989 3.208 1.00 0.00 H new ATOM 0 HA THR A 38 -14.220 -16.595 6.088 1.00 0.00 H new ATOM 0 HB THR A 38 -16.090 -18.512 5.913 1.00 0.00 H new ATOM 0 HG1 THR A 38 -17.361 -18.098 3.988 1.00 0.00 H new ATOM 0 HG21 THR A 38 -17.805 -16.739 5.902 1.00 0.00 H new ATOM 0 HG22 THR A 38 -16.414 -16.303 6.923 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.594 -15.578 5.308 1.00 0.00 H new ATOM 599 N PRO A 39 -13.588 -19.040 6.743 1.00 0.00 N ATOM 600 CA PRO A 39 -12.863 -20.263 7.102 1.00 0.00 C ATOM 601 C PRO A 39 -13.542 -21.518 6.565 1.00 0.00 C ATOM 602 O PRO A 39 -14.667 -21.840 6.947 1.00 0.00 O ATOM 603 CB PRO A 39 -12.890 -20.254 8.633 1.00 0.00 C ATOM 604 CG PRO A 39 -14.093 -19.451 8.986 1.00 0.00 C ATOM 605 CD PRO A 39 -14.226 -18.408 7.910 1.00 0.00 C ATOM 0 HA PRO A 39 -11.858 -20.281 6.679 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -12.958 -21.265 9.034 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -11.983 -19.809 9.042 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -14.982 -20.080 9.032 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -13.979 -18.988 9.966 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.270 -18.163 7.714 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -13.727 -17.479 8.187 1.00 0.00 H new ATOM 613 N LYS A 40 -12.851 -22.224 5.676 1.00 0.00 N ATOM 614 CA LYS A 40 -13.386 -23.445 5.086 1.00 0.00 C ATOM 615 C LYS A 40 -13.185 -24.634 6.020 1.00 0.00 C ATOM 616 O LYS A 40 -12.054 -25.028 6.308 1.00 0.00 O ATOM 617 CB LYS A 40 -12.714 -23.722 3.739 1.00 0.00 C ATOM 618 CG LYS A 40 -13.583 -24.514 2.777 1.00 0.00 C ATOM 619 CD LYS A 40 -13.432 -26.010 2.991 1.00 0.00 C ATOM 620 CE LYS A 40 -12.270 -26.574 2.187 1.00 0.00 C ATOM 621 NZ LYS A 40 -12.548 -26.556 0.724 1.00 0.00 N ATOM 0 H LYS A 40 -11.919 -21.971 5.348 1.00 0.00 H new ATOM 0 HA LYS A 40 -14.456 -23.305 4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -12.445 -22.773 3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -11.786 -24.268 3.911 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -14.627 -24.230 2.910 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -13.313 -24.263 1.751 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -13.275 -26.213 4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -14.354 -26.515 2.703 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.370 -25.994 2.393 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -12.070 -27.597 2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.932 -27.243 0.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -13.543 -26.808 0.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.364 -25.604 0.347 1.00 0.00 H new ATOM 635 N THR A 41 -14.290 -25.204 6.492 1.00 0.00 N ATOM 636 CA THR A 41 -14.235 -26.348 7.393 1.00 0.00 C ATOM 637 C THR A 41 -15.001 -27.535 6.822 1.00 0.00 C ATOM 638 O THR A 41 -15.500 -28.381 7.565 1.00 0.00 O ATOM 639 CB THR A 41 -14.810 -25.999 8.779 1.00 0.00 C ATOM 640 OG1 THR A 41 -16.203 -25.685 8.666 1.00 0.00 O ATOM 641 CG2 THR A 41 -14.068 -24.821 9.392 1.00 0.00 C ATOM 0 H THR A 41 -15.234 -24.891 6.265 1.00 0.00 H new ATOM 0 HA THR A 41 -13.184 -26.616 7.500 1.00 0.00 H new ATOM 0 HB THR A 41 -14.684 -26.865 9.429 1.00 0.00 H new ATOM 0 HG1 THR A 41 -16.562 -25.466 9.551 1.00 0.00 H new ATOM 0 HG21 THR A 41 -14.492 -24.593 10.370 1.00 0.00 H new ATOM 0 HG22 THR A 41 -13.013 -25.073 9.503 1.00 0.00 H new ATOM 0 HG23 THR A 41 -14.166 -23.951 8.742 1.00 0.00 H new TER 649 THR A 41